REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3aho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFSEFRYER PNIEKLKASF QQALQSFQKA SNAEEQNEAM KEINQLRNDF DATA SEQUENCE STMAQICYIR HTIDTNDEFY KQEQDFFDEV EPIVKGLVND YYRALVSSPF DATA SEQUENCE RSQLEGKWGK QLFALAEAEL KTYSPDIVED LQLENKLTSE YTKLVASAKI DATA SEQUENCE FFEGEERTLA QLQPFVESPD RDMRKRASEA RFTFFQEHEE KFDEIYDQLV DATA SEQUENCE KVRTAIAQKL GFKNFVELGY ARLGRTDYNA EMVAKFRKQV EKHIVPIAVK DATA SEQUENCE LRERQRERIG VEKLKYYDEA FVFPTGNPMP KGDANWIIEN GKKMYEELSP DATA SEQUENCE ETGEFFRYMI EHELMDLVAK KGKASGGYCT YIENYKAPFI FSNFTGTSGD DATA SEQUENCE IDVLTHEAGH AFQVYESRHY EIPEYNWPTL EACEIHSMSM EFFTWPWMKL DATA SEQUENCE FFKEDAEKYQ FYHLSDALLF LPYGVAVDEF QHFVYENPNA TPAERKQAWR DATA SEQUENCE AIERKYMPTK DYDGNDYLER GGFWQRQSHI YTTAFYYIDY TLAQICAFQF DATA SEQUENCE WKRSRENYKE AWNDYLTLCR QGGSKPFTEL VRVANLISPF EDGCVQSVVG DATA SEQUENCE GIEGWLNSVD DQSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.547 176.300 0.411 0.000 1.140 1 M CA 0.000 55.523 55.300 0.372 0.000 0.988 1 M CB 0.000 32.845 32.600 0.409 0.000 1.302 2 K N -0.165 120.323 120.400 0.147 0.000 2.098 2 K HA 0.452 4.761 4.320 -0.020 0.000 0.261 2 K C 0.616 176.974 176.600 -0.404 0.000 0.987 2 K CA -0.548 55.721 56.287 -0.030 0.000 0.916 2 K CB 1.343 33.814 32.500 -0.049 0.000 1.039 2 K HN 0.529 nan 8.250 nan 0.000 0.455 3 F N 2.351 121.828 119.950 -0.788 0.000 2.087 3 F HA -0.323 4.193 4.527 -0.018 0.000 0.299 3 F C 2.292 177.660 175.800 -0.720 0.000 1.100 3 F CA 2.439 59.650 58.000 -1.314 0.000 1.226 3 F CB -0.464 38.215 39.000 -0.535 0.000 0.983 3 F HN 0.678 nan 8.300 nan 0.000 0.479 4 S N -0.465 114.986 115.700 -0.415 0.000 2.420 4 S HA -0.263 4.195 4.470 -0.020 0.000 0.237 4 S C 1.657 176.088 174.600 -0.281 0.000 1.023 4 S CA 1.645 59.649 58.200 -0.326 0.000 0.991 4 S CB -0.865 62.270 63.200 -0.109 0.000 0.792 4 S HN 0.709 nan 8.310 nan 0.000 0.488 5 E N 0.033 120.107 120.200 -0.210 0.000 2.442 5 E HA 0.166 4.504 4.350 -0.020 0.000 0.195 5 E C -0.540 176.099 176.600 0.064 0.000 1.030 5 E CA -0.346 56.031 56.400 -0.038 0.000 0.869 5 E CB -0.038 29.689 29.700 0.045 0.000 0.857 5 E HN 0.445 nan 8.360 nan 0.000 0.505 6 F N 1.992 121.726 119.950 -0.359 0.000 2.608 6 F HA 0.019 4.534 4.527 -0.020 0.000 0.380 6 F C 1.139 176.845 175.800 -0.157 0.000 1.083 6 F CA -0.238 57.492 58.000 -0.450 0.000 1.266 6 F CB 0.004 38.520 39.000 -0.808 0.000 1.076 6 F HN -0.153 nan 8.300 nan 0.000 0.574 7 R N 4.324 124.954 120.500 0.217 0.000 2.242 7 R HA 0.123 4.451 4.340 -0.020 0.000 0.334 7 R C -1.147 175.286 176.300 0.222 0.000 1.071 7 R CA -0.394 55.821 56.100 0.191 0.000 0.922 7 R CB 0.074 30.467 30.300 0.155 0.000 1.023 7 R HN 0.590 nan 8.270 nan 0.000 0.458 8 Y N 3.124 123.518 120.300 0.157 0.000 2.310 8 Y HA 0.251 4.789 4.550 -0.020 0.000 0.326 8 Y C -0.759 175.252 175.900 0.184 0.000 1.151 8 Y CA -0.376 57.851 58.100 0.212 0.000 1.195 8 Y CB 1.103 39.770 38.460 0.346 0.000 1.210 8 Y HN 0.628 nan 8.280 nan 0.000 0.483 9 E N 6.261 125.942 120.200 -0.865 0.000 2.313 9 E HA 0.191 4.529 4.350 -0.020 0.000 0.280 9 E C -1.287 174.880 176.600 -0.722 0.000 0.898 9 E CA -0.893 55.151 56.400 -0.593 0.000 0.803 9 E CB 0.983 30.550 29.700 -0.222 0.000 1.286 9 E HN 0.837 nan 8.360 nan 0.000 0.401 10 R N 4.842 124.988 120.500 -0.590 0.000 2.486 10 R HA 0.070 4.398 4.340 -0.020 0.000 0.303 10 R C -2.132 174.019 176.300 -0.248 0.000 0.958 10 R CA -0.584 55.267 56.100 -0.414 0.000 1.077 10 R CB 0.168 30.167 30.300 -0.502 0.000 0.921 10 R HN 0.240 nan 8.270 nan 0.000 0.406 11 P HA -0.058 nan 4.420 nan 0.000 0.267 11 P C -0.998 176.379 177.300 0.128 0.000 1.200 11 P CA 0.000 63.187 63.100 0.145 0.000 0.772 11 P CB 0.471 32.435 31.700 0.439 0.000 0.855 12 N N 3.507 122.271 118.700 0.107 0.000 2.500 12 N HA 0.068 4.796 4.740 -0.020 0.000 0.236 12 N C 0.955 176.534 175.510 0.115 0.000 1.022 12 N CA -0.161 52.937 53.050 0.079 0.000 0.935 12 N CB 0.231 38.738 38.487 0.032 0.000 1.147 12 N HN 0.152 nan 8.380 nan 0.000 0.512 13 I N 2.199 122.860 120.570 0.150 0.000 2.226 13 I HA -0.194 3.965 4.170 -0.020 0.000 0.245 13 I C 1.910 178.040 176.117 0.022 0.000 1.100 13 I CA 1.038 62.385 61.300 0.078 0.000 1.374 13 I CB -0.578 37.461 38.000 0.065 0.000 1.057 13 I HN 0.542 nan 8.210 nan 0.000 0.413 14 E N 1.200 121.418 120.200 0.030 0.000 2.051 14 E HA -0.185 4.153 4.350 -0.020 0.000 0.192 14 E C 2.167 178.777 176.600 0.016 0.000 0.991 14 E CA 1.067 57.476 56.400 0.015 0.000 0.799 14 E CB -0.197 29.513 29.700 0.016 0.000 0.748 14 E HN 0.509 nan 8.360 nan 0.000 0.449 15 K N 0.426 120.841 120.400 0.025 0.000 2.148 15 K HA -0.113 4.195 4.320 -0.020 0.000 0.204 15 K C 2.185 178.805 176.600 0.034 0.000 1.050 15 K CA 0.583 56.885 56.287 0.026 0.000 0.942 15 K CB -0.168 32.347 32.500 0.026 0.000 0.724 15 K HN 0.005 nan 8.250 nan 0.000 0.446 16 L N 1.993 123.238 121.223 0.037 0.000 2.027 16 L HA -0.156 4.172 4.340 -0.020 0.000 0.206 16 L C 1.754 178.646 176.870 0.036 0.000 1.074 16 L CA 1.833 56.696 54.840 0.038 0.000 0.745 16 L CB -0.299 41.764 42.059 0.007 0.000 0.898 16 L HN -0.035 nan 8.230 nan 0.000 0.433 17 K N -0.227 120.167 120.400 -0.009 0.000 2.063 17 K HA -0.140 4.168 4.320 -0.020 0.000 0.208 17 K C 2.063 178.695 176.600 0.054 0.000 1.048 17 K CA 1.440 57.720 56.287 -0.011 0.000 0.928 17 K CB -0.435 32.040 32.500 -0.042 0.000 0.713 17 K HN 0.520 nan 8.250 nan 0.000 0.442 18 A N 1.124 123.968 122.820 0.040 0.000 1.873 18 A HA -0.118 4.190 4.320 -0.020 0.000 0.215 18 A C 2.255 179.867 177.584 0.046 0.000 1.186 18 A CA 1.704 53.764 52.037 0.039 0.000 0.616 18 A CB -0.501 18.513 19.000 0.024 0.000 0.823 18 A HN 0.165 nan 8.150 nan 0.000 0.442 19 S N -1.268 114.461 115.700 0.048 0.000 2.399 19 S HA -0.092 4.366 4.470 -0.020 0.000 0.231 19 S C 1.612 176.225 174.600 0.021 0.000 1.022 19 S CA 1.294 59.510 58.200 0.028 0.000 0.983 19 S CB -0.459 62.758 63.200 0.027 0.000 0.803 19 S HN 0.565 nan 8.310 nan 0.000 0.480 20 F N 2.247 122.156 119.950 -0.068 0.000 2.113 20 F HA -0.118 4.397 4.527 -0.020 0.000 0.297 20 F C 2.575 178.330 175.800 -0.074 0.000 1.103 20 F CA 1.549 59.491 58.000 -0.096 0.000 1.248 20 F CB -0.326 38.598 39.000 -0.127 0.000 0.999 20 F HN 0.097 nan 8.300 nan 0.000 0.475 21 Q N 0.198 120.088 119.800 0.150 0.000 2.124 21 Q HA -0.198 4.130 4.340 -0.020 0.000 0.202 21 Q C 2.041 178.043 176.000 0.002 0.000 0.977 21 Q CA 1.611 57.465 55.803 0.085 0.000 0.850 21 Q CB -0.400 28.390 28.738 0.086 0.000 0.901 21 Q HN 0.323 nan 8.270 nan 0.000 0.429 22 Q N -0.618 119.175 119.800 -0.013 0.000 2.119 22 Q HA 0.012 4.340 4.340 -0.020 0.000 0.201 22 Q C 1.917 177.884 176.000 -0.055 0.000 0.972 22 Q CA 1.545 57.335 55.803 -0.022 0.000 0.847 22 Q CB -0.548 28.181 28.738 -0.015 0.000 0.903 22 Q HN 0.490 nan 8.270 nan 0.000 0.433 23 A N 0.394 123.135 122.820 -0.132 0.000 1.929 23 A HA -0.100 4.208 4.320 -0.020 0.000 0.216 23 A C 2.075 179.565 177.584 -0.157 0.000 1.176 23 A CA 0.943 52.875 52.037 -0.175 0.000 0.628 23 A CB -0.468 18.349 19.000 -0.306 0.000 0.816 23 A HN 0.324 nan 8.150 nan 0.000 0.444 24 L N -0.099 120.994 121.223 -0.216 0.000 2.056 24 L HA -0.155 4.174 4.340 -0.020 0.000 0.207 24 L C 2.341 179.266 176.870 0.092 0.000 1.078 24 L CA 2.140 56.925 54.840 -0.093 0.000 0.749 24 L CB -0.678 41.331 42.059 -0.085 0.000 0.901 24 L HN 0.483 nan 8.230 nan 0.000 0.433 25 Q N -1.245 118.586 119.800 0.052 0.000 2.167 25 Q HA -0.139 4.189 4.340 -0.020 0.000 0.202 25 Q C 2.197 178.246 176.000 0.082 0.000 0.970 25 Q CA 1.540 57.388 55.803 0.076 0.000 0.855 25 Q CB -0.057 28.708 28.738 0.046 0.000 0.911 25 Q HN 0.522 nan 8.270 nan 0.000 0.438 26 S N 0.422 116.160 115.700 0.063 0.000 2.383 26 S HA -0.131 4.327 4.470 -0.020 0.000 0.227 26 S C 1.422 176.081 174.600 0.100 0.000 1.026 26 S CA 0.813 59.046 58.200 0.056 0.000 0.981 26 S CB -0.245 62.971 63.200 0.026 0.000 0.818 26 S HN 0.380 nan 8.310 nan 0.000 0.472 27 F N 2.409 122.361 119.950 0.004 0.000 2.075 27 F HA -0.155 4.361 4.527 -0.019 0.000 0.297 27 F C 2.387 178.247 175.800 0.100 0.000 1.113 27 F CA 1.573 59.605 58.000 0.054 0.000 1.218 27 F CB -0.400 38.636 39.000 0.059 0.000 0.984 27 F HN 0.166 nan 8.300 nan 0.000 0.472 28 Q N -0.032 119.913 119.800 0.242 0.000 2.167 28 Q HA -0.144 4.184 4.340 -0.020 0.000 0.202 28 Q C 1.675 177.708 176.000 0.054 0.000 0.970 28 Q CA 1.350 57.239 55.803 0.144 0.000 0.855 28 Q CB -0.181 28.673 28.738 0.193 0.000 0.911 28 Q HN 0.440 nan 8.270 nan 0.000 0.438 29 K N 0.381 120.812 120.400 0.052 0.000 2.444 29 K HA 0.212 4.520 4.320 -0.020 0.000 0.193 29 K C 0.282 176.900 176.600 0.031 0.000 1.024 29 K CA -0.166 56.144 56.287 0.040 0.000 1.077 29 K CB 0.459 32.981 32.500 0.036 0.000 0.833 29 K HN 0.056 nan 8.250 nan 0.000 0.517 30 A N 1.497 124.321 122.820 0.007 0.000 2.483 30 A HA 0.027 4.335 4.320 -0.020 0.000 0.238 30 A C 1.106 178.726 177.584 0.060 0.000 1.070 30 A CA 0.147 52.172 52.037 -0.019 0.000 0.770 30 A CB 0.253 19.183 19.000 -0.118 0.000 1.008 30 A HN 0.299 nan 8.150 nan 0.000 0.497 31 S N 0.361 116.048 115.700 -0.022 0.000 2.556 31 S HA 0.200 4.658 4.470 -0.020 0.000 0.216 31 S C 0.184 174.669 174.600 -0.192 0.000 0.970 31 S CA 0.216 58.432 58.200 0.027 0.000 0.912 31 S CB -0.640 62.564 63.200 0.007 0.000 0.790 31 S HN 1.077 nan 8.310 nan 0.000 0.504 32 N N -0.881 117.440 118.700 -0.631 0.000 3.116 32 N HA 0.617 5.345 4.740 -0.020 0.000 0.244 32 N C 0.438 175.264 175.510 -1.140 0.000 1.485 32 N CA -0.384 51.993 53.050 -1.122 0.000 0.884 32 N CB 0.531 38.734 38.487 -0.473 0.000 1.415 32 N HN -0.047 nan 8.380 nan 0.000 0.524 33 A N -0.000 122.268 122.820 -0.920 0.000 1.902 33 A HA -0.210 4.098 4.320 -0.020 0.000 0.217 33 A C 1.680 179.153 177.584 -0.185 0.000 1.181 33 A CA 1.867 53.665 52.037 -0.399 0.000 0.623 33 A CB -1.020 17.888 19.000 -0.153 0.000 0.818 33 A HN 0.816 nan 8.150 nan 0.000 0.443 34 E N 0.427 120.522 120.200 -0.175 0.000 2.153 34 E HA -0.256 4.082 4.350 -0.020 0.000 0.194 34 E C 1.564 178.124 176.600 -0.066 0.000 0.988 34 E CA 1.543 57.893 56.400 -0.084 0.000 0.811 34 E CB -0.568 29.082 29.700 -0.084 0.000 0.746 34 E HN 0.775 nan 8.360 nan 0.000 0.466 35 E N 0.696 120.818 120.200 -0.129 0.000 2.106 35 E HA -0.122 4.216 4.350 -0.020 0.000 0.192 35 E C 2.298 178.865 176.600 -0.055 0.000 0.984 35 E CA 0.833 57.178 56.400 -0.092 0.000 0.806 35 E CB 0.055 29.680 29.700 -0.125 0.000 0.750 35 E HN 0.374 nan 8.360 nan 0.000 0.458 36 Q N 0.147 119.887 119.800 -0.100 0.000 2.123 36 Q HA -0.110 4.218 4.340 -0.020 0.000 0.199 36 Q C 1.742 177.870 176.000 0.214 0.000 0.966 36 Q CA 0.995 56.771 55.803 -0.044 0.000 0.845 36 Q CB -0.133 28.459 28.738 -0.244 0.000 0.907 36 Q HN 0.329 nan 8.270 nan 0.000 0.439 37 N N 0.581 119.402 118.700 0.201 0.000 2.166 37 N HA -0.206 4.522 4.740 -0.020 0.000 0.186 37 N C 1.732 177.365 175.510 0.206 0.000 1.019 37 N CA 0.884 54.116 53.050 0.303 0.000 0.856 37 N CB 0.028 38.684 38.487 0.281 0.000 0.993 37 N HN 0.273 nan 8.380 nan 0.000 0.426 38 E N 0.938 121.209 120.200 0.119 0.000 2.031 38 E HA -0.183 4.155 4.350 -0.020 0.000 0.193 38 E C 1.965 178.602 176.600 0.061 0.000 0.994 38 E CA 1.194 57.636 56.400 0.070 0.000 0.800 38 E CB -0.059 29.660 29.700 0.030 0.000 0.752 38 E HN 0.377 nan 8.360 nan 0.000 0.447 39 A N 0.735 123.610 122.820 0.091 0.000 1.930 39 A HA -0.149 4.159 4.320 -0.020 0.000 0.217 39 A C 2.203 179.803 177.584 0.028 0.000 1.175 39 A CA 1.494 53.579 52.037 0.080 0.000 0.627 39 A CB -0.505 18.603 19.000 0.180 0.000 0.815 39 A HN 0.332 nan 8.150 nan 0.000 0.443 40 M N -0.924 118.743 119.600 0.112 0.000 2.202 40 M HA -0.185 4.283 4.480 -0.020 0.000 0.262 40 M C 2.217 178.431 176.300 -0.143 0.000 1.063 40 M CA 1.864 57.133 55.300 -0.052 0.000 1.097 40 M CB -0.258 32.379 32.600 0.061 0.000 1.382 40 M HN 0.426 nan 8.290 nan 0.000 0.413 41 K N 0.463 120.837 120.400 -0.042 0.000 2.057 41 K HA -0.182 4.126 4.320 -0.020 0.000 0.207 41 K C 1.687 178.230 176.600 -0.096 0.000 1.049 41 K CA 1.525 57.783 56.287 -0.048 0.000 0.931 41 K CB 0.060 32.567 32.500 0.013 0.000 0.714 41 K HN 0.386 nan 8.250 nan 0.000 0.440 42 E N 0.386 120.522 120.200 -0.106 0.000 2.051 42 E HA -0.194 4.144 4.350 -0.020 0.000 0.192 42 E C 2.076 178.548 176.600 -0.214 0.000 0.991 42 E CA 1.387 57.708 56.400 -0.132 0.000 0.799 42 E CB -0.121 29.504 29.700 -0.126 0.000 0.748 42 E HN 0.316 nan 8.360 nan 0.000 0.449 43 I N 1.750 122.111 120.570 -0.349 0.000 2.208 43 I HA -0.280 3.878 4.170 -0.020 0.000 0.245 43 I C 1.964 177.871 176.117 -0.350 0.000 1.097 43 I CA 0.860 61.830 61.300 -0.551 0.000 1.363 43 I CB -0.292 37.151 38.000 -0.927 0.000 1.051 43 I HN 0.098 nan 8.210 nan 0.000 0.413 44 N N 0.305 118.824 118.700 -0.302 0.000 2.270 44 N HA -0.204 4.524 4.740 -0.020 0.000 0.181 44 N C 1.824 177.279 175.510 -0.093 0.000 1.016 44 N CA 0.924 53.860 53.050 -0.190 0.000 0.870 44 N CB -0.263 38.110 38.487 -0.190 0.000 0.979 44 N HN 0.346 nan 8.380 nan 0.000 0.431 45 Q N 0.980 120.728 119.800 -0.087 0.000 2.079 45 Q HA 0.082 4.410 4.340 -0.020 0.000 0.200 45 Q C 2.012 178.005 176.000 -0.012 0.000 0.974 45 Q CA 1.000 56.775 55.803 -0.045 0.000 0.840 45 Q CB -0.264 28.444 28.738 -0.049 0.000 0.898 45 Q HN 0.336 nan 8.270 nan 0.000 0.430 46 L N -0.340 120.875 121.223 -0.014 0.000 2.046 46 L HA -0.176 4.152 4.340 -0.020 0.000 0.208 46 L C 2.519 179.455 176.870 0.110 0.000 1.077 46 L CA 1.528 56.400 54.840 0.054 0.000 0.747 46 L CB -0.343 41.761 42.059 0.076 0.000 0.896 46 L HN 0.182 nan 8.230 nan 0.000 0.432 47 R N -0.248 120.302 120.500 0.082 0.000 2.081 47 R HA -0.113 4.215 4.340 -0.020 0.000 0.235 47 R C 2.100 178.483 176.300 0.139 0.000 1.131 47 R CA 1.352 57.516 56.100 0.107 0.000 0.960 47 R CB -0.396 29.927 30.300 0.038 0.000 0.856 47 R HN 0.391 nan 8.270 nan 0.000 0.436 48 N N 0.754 119.499 118.700 0.076 0.000 2.244 48 N HA -0.127 4.601 4.740 -0.020 0.000 0.183 48 N C 1.078 176.625 175.510 0.062 0.000 1.016 48 N CA 1.204 54.290 53.050 0.062 0.000 0.866 48 N CB -0.225 38.274 38.487 0.020 0.000 0.980 48 N HN 0.196 nan 8.380 nan 0.000 0.430 49 D N 0.007 120.452 120.400 0.075 0.000 2.144 49 D HA -0.096 4.532 4.640 -0.020 0.000 0.200 49 D C 1.688 178.070 176.300 0.136 0.000 0.978 49 D CA 0.413 54.456 54.000 0.072 0.000 0.833 49 D CB -0.348 40.492 40.800 0.068 0.000 0.961 49 D HN 0.179 nan 8.370 nan 0.000 0.470 50 F N 2.050 122.042 119.950 0.071 0.000 2.084 50 F HA -0.210 4.305 4.527 -0.021 0.000 0.296 50 F C 2.543 178.425 175.800 0.136 0.000 1.111 50 F CA 1.865 59.943 58.000 0.130 0.000 1.224 50 F CB -0.468 38.593 39.000 0.102 0.000 0.991 50 F HN -0.048 nan 8.300 nan 0.000 0.471 51 S N -1.189 114.575 115.700 0.108 0.000 2.399 51 S HA -0.207 4.251 4.470 -0.020 0.000 0.231 51 S C 1.983 176.542 174.600 -0.068 0.000 1.022 51 S CA 1.646 59.836 58.200 -0.017 0.000 0.983 51 S CB -1.350 61.911 63.200 0.101 0.000 0.803 51 S HN 0.457 nan 8.310 nan 0.000 0.480 52 T N 2.795 117.345 114.554 -0.005 0.000 2.665 52 T HA -0.051 4.287 4.350 -0.020 0.000 0.268 52 T C 1.876 176.612 174.700 0.059 0.000 1.035 52 T CA 1.840 63.962 62.100 0.037 0.000 1.151 52 T CB -0.372 68.521 68.868 0.043 0.000 0.862 52 T HN 0.307 nan 8.240 nan 0.000 0.438 53 M N 0.820 120.436 119.600 0.025 0.000 2.200 53 M HA 0.148 4.616 4.480 -0.020 0.000 0.265 53 M C 2.802 179.066 176.300 -0.060 0.000 1.066 53 M CA 1.048 56.437 55.300 0.148 0.000 1.127 53 M CB -1.571 31.129 32.600 0.168 0.000 1.379 53 M HN 0.301 nan 8.290 nan 0.000 0.420 54 A N 0.006 122.469 122.820 -0.594 0.000 1.902 54 A HA -0.172 4.136 4.320 -0.020 0.000 0.217 54 A C 2.166 179.401 177.584 -0.582 0.000 1.181 54 A CA 1.314 52.554 52.037 -1.329 0.000 0.623 54 A CB -0.483 17.907 19.000 -1.016 0.000 0.818 54 A HN 0.446 nan 8.150 nan 0.000 0.443 55 Q N -0.392 119.266 119.800 -0.236 0.000 2.123 55 Q HA 0.019 4.347 4.340 -0.020 0.000 0.199 55 Q C 2.103 178.137 176.000 0.058 0.000 0.966 55 Q CA 1.039 56.817 55.803 -0.041 0.000 0.845 55 Q CB -0.423 28.342 28.738 0.046 0.000 0.907 55 Q HN 0.778 nan 8.270 nan 0.000 0.439 56 I N -0.033 120.605 120.570 0.113 0.000 2.226 56 I HA -0.304 3.854 4.170 -0.020 0.000 0.245 56 I C 2.643 178.766 176.117 0.011 0.000 1.100 56 I CA 0.843 62.254 61.300 0.185 0.000 1.374 56 I CB -0.311 37.852 38.000 0.271 0.000 1.057 56 I HN 0.253 nan 8.210 nan 0.000 0.413 57 C N 0.215 119.499 119.300 -0.026 0.000 2.453 57 C HA -0.249 4.199 4.460 -0.020 0.000 0.277 57 C C 2.898 177.856 174.990 -0.054 0.000 1.262 57 C CA 0.769 59.730 59.018 -0.096 0.000 1.718 57 C CB -0.944 26.804 27.740 0.013 0.000 2.031 57 C HN 0.579 nan 8.230 nan 0.000 0.480 58 Y N 1.499 121.699 120.300 -0.167 0.000 2.128 58 Y HA -0.122 4.414 4.550 -0.022 0.000 0.284 58 Y C 2.074 177.917 175.900 -0.095 0.000 1.154 58 Y CA 2.232 60.257 58.100 -0.124 0.000 1.149 58 Y CB -0.462 37.872 38.460 -0.211 0.000 0.976 58 Y HN 0.365 nan 8.280 nan 0.000 0.505 59 I N -0.157 120.370 120.570 -0.070 0.000 2.142 59 I HA -0.329 3.829 4.170 -0.020 0.000 0.240 59 I C 2.522 178.548 176.117 -0.152 0.000 1.078 59 I CA 1.640 62.858 61.300 -0.137 0.000 1.343 59 I CB -0.430 37.343 38.000 -0.378 0.000 1.046 59 I HN 0.109 nan 8.210 nan 0.000 0.405 60 R N -0.587 119.776 120.500 -0.228 0.000 2.120 60 R HA -0.212 4.116 4.340 -0.020 0.000 0.234 60 R C 2.376 178.540 176.300 -0.227 0.000 1.123 60 R CA 1.446 57.319 56.100 -0.379 0.000 0.975 60 R CB -0.509 29.118 30.300 -1.122 0.000 0.866 60 R HN 0.429 nan 8.270 nan 0.000 0.446 61 H N 0.599 119.519 119.070 -0.250 0.000 2.326 61 H HA -0.060 4.484 4.556 -0.020 0.000 0.301 61 H C 1.954 177.218 175.328 -0.108 0.000 1.081 61 H CA 2.214 58.208 56.048 -0.091 0.000 1.334 61 H CB -0.219 29.501 29.762 -0.069 0.000 1.385 61 H HN 0.183 nan 8.280 nan 0.000 0.504 62 T N -1.438 112.889 114.554 -0.378 0.000 2.867 62 T HA -0.069 4.269 4.350 -0.020 0.000 0.268 62 T C 2.262 176.994 174.700 0.053 0.000 1.057 62 T CA 1.288 63.171 62.100 -0.363 0.000 1.136 62 T CB -0.504 67.992 68.868 -0.620 0.000 0.874 62 T HN 0.345 nan 8.240 nan 0.000 0.466 63 I N 1.352 122.017 120.570 0.159 0.000 2.361 63 I HA -0.029 4.129 4.170 -0.020 0.000 0.251 63 I C 0.656 176.801 176.117 0.046 0.000 1.133 63 I CA 1.206 62.621 61.300 0.192 0.000 1.413 63 I CB -0.012 38.060 38.000 0.121 0.000 1.073 63 I HN 0.281 nan 8.210 nan 0.000 0.424 64 D N -0.425 119.971 120.400 -0.008 0.000 2.319 64 D HA 0.052 4.680 4.640 -0.020 0.000 0.237 64 D C 0.807 177.083 176.300 -0.040 0.000 1.353 64 D CA -0.168 53.825 54.000 -0.011 0.000 0.992 64 D CB 0.839 41.658 40.800 0.031 0.000 1.368 64 D HN 0.045 nan 8.370 nan 0.000 0.564 65 T N 0.216 114.692 114.554 -0.129 0.000 3.163 65 T HA -0.012 4.326 4.350 -0.020 0.000 0.260 65 T C 1.003 175.734 174.700 0.051 0.000 1.156 65 T CA 0.685 62.682 62.100 -0.172 0.000 1.072 65 T CB -0.333 68.395 68.868 -0.233 0.000 0.937 65 T HN 0.314 nan 8.240 nan 0.000 0.528 66 N N 0.908 119.638 118.700 0.051 0.000 2.373 66 N HA 0.036 4.764 4.740 -0.020 0.000 0.181 66 N C 0.155 175.727 175.510 0.104 0.000 1.082 66 N CA -0.126 52.966 53.050 0.070 0.000 0.885 66 N CB 0.163 38.676 38.487 0.043 0.000 0.977 66 N HN 0.359 nan 8.380 nan 0.000 0.462 67 D N 1.765 122.250 120.400 0.141 0.000 2.412 67 D HA -0.091 4.537 4.640 -0.020 0.000 0.257 67 D C 0.799 177.213 176.300 0.191 0.000 1.217 67 D CA 0.440 54.552 54.000 0.186 0.000 0.897 67 D CB 0.826 41.790 40.800 0.272 0.000 1.132 67 D HN 0.261 nan 8.370 nan 0.000 0.493 68 E N 3.510 123.797 120.200 0.145 0.000 2.077 68 E HA -0.222 4.116 4.350 -0.020 0.000 0.193 68 E C 1.502 178.165 176.600 0.105 0.000 0.989 68 E CA 0.692 57.159 56.400 0.112 0.000 0.800 68 E CB -0.057 29.697 29.700 0.089 0.000 0.746 68 E HN 0.582 nan 8.360 nan 0.000 0.452 69 F N 0.444 120.364 119.950 -0.050 0.000 2.046 69 F HA -0.241 4.275 4.527 -0.020 0.000 0.297 69 F C 1.789 177.430 175.800 -0.266 0.000 1.123 69 F CA 1.663 59.549 58.000 -0.191 0.000 1.199 69 F CB -0.634 38.176 39.000 -0.317 0.000 0.972 69 F HN 0.082 nan 8.300 nan 0.000 0.474 70 Y N 0.463 120.751 120.300 -0.021 0.000 2.497 70 Y HA -0.107 4.431 4.550 -0.020 0.000 0.292 70 Y C 2.446 178.235 175.900 -0.186 0.000 1.137 70 Y CA 1.257 59.258 58.100 -0.166 0.000 1.285 70 Y CB -0.629 37.838 38.460 0.011 0.000 0.991 70 Y HN 0.079 nan 8.280 nan 0.000 0.556 71 K N 1.084 121.485 120.400 0.001 0.000 2.062 71 K HA -0.227 4.081 4.320 -0.020 0.000 0.205 71 K C 2.013 178.508 176.600 -0.176 0.000 1.051 71 K CA 1.721 57.922 56.287 -0.142 0.000 0.941 71 K CB -0.044 32.478 32.500 0.036 0.000 0.719 71 K HN 0.586 nan 8.250 nan 0.000 0.440 72 Q N 0.015 119.719 119.800 -0.159 0.000 2.119 72 Q HA -0.118 4.210 4.340 -0.020 0.000 0.201 72 Q C 1.466 177.362 176.000 -0.173 0.000 0.972 72 Q CA 1.193 56.905 55.803 -0.152 0.000 0.847 72 Q CB -0.074 28.572 28.738 -0.153 0.000 0.903 72 Q HN 0.122 nan 8.270 nan 0.000 0.433 73 E N 0.817 120.827 120.200 -0.317 0.000 2.106 73 E HA -0.203 4.135 4.350 -0.020 0.000 0.192 73 E C 1.967 178.664 176.600 0.161 0.000 0.984 73 E CA 1.354 57.657 56.400 -0.162 0.000 0.806 73 E CB -0.124 29.358 29.700 -0.363 0.000 0.750 73 E HN 0.463 nan 8.360 nan 0.000 0.458 74 Q N 1.212 121.037 119.800 0.041 0.000 2.119 74 Q HA -0.125 4.203 4.340 -0.020 0.000 0.201 74 Q C 1.395 177.456 176.000 0.101 0.000 0.972 74 Q CA 1.387 57.247 55.803 0.095 0.000 0.847 74 Q CB -0.106 28.469 28.738 -0.272 0.000 0.903 74 Q HN 0.109 nan 8.270 nan 0.000 0.433 75 D N -0.631 119.779 120.400 0.017 0.000 2.144 75 D HA -0.155 4.473 4.640 -0.020 0.000 0.199 75 D C 1.463 177.808 176.300 0.075 0.000 0.984 75 D CA 0.866 54.886 54.000 0.034 0.000 0.834 75 D CB -0.302 40.504 40.800 0.011 0.000 0.955 75 D HN 0.315 nan 8.370 nan 0.000 0.465 76 F N 0.699 120.606 119.950 -0.073 0.000 2.075 76 F HA -0.179 4.336 4.527 -0.020 0.000 0.297 76 F C 1.999 177.717 175.800 -0.136 0.000 1.113 76 F CA 1.222 59.130 58.000 -0.153 0.000 1.218 76 F CB -0.572 38.253 39.000 -0.291 0.000 0.984 76 F HN -0.183 nan 8.300 nan 0.000 0.472 77 F N 1.153 121.083 119.950 -0.034 0.000 2.171 77 F HA -0.188 4.327 4.527 -0.020 0.000 0.300 77 F C 2.333 178.084 175.800 -0.081 0.000 1.090 77 F CA 1.699 59.640 58.000 -0.098 0.000 1.293 77 F CB -1.004 38.024 39.000 0.046 0.000 1.013 77 F HN -0.008 nan 8.300 nan 0.000 0.486 78 D N 0.051 120.524 120.400 0.121 0.000 2.149 78 D HA -0.166 4.462 4.640 -0.020 0.000 0.198 78 D C 2.157 178.457 176.300 0.000 0.000 0.990 78 D CA 1.207 55.249 54.000 0.071 0.000 0.839 78 D CB -0.310 40.530 40.800 0.068 0.000 0.948 78 D HN 0.390 nan 8.370 nan 0.000 0.460 79 E N -0.139 120.017 120.200 -0.073 0.000 2.076 79 E HA -0.085 4.253 4.350 -0.020 0.000 0.190 79 E C 2.169 178.670 176.600 -0.165 0.000 0.979 79 E CA 0.840 57.176 56.400 -0.108 0.000 0.807 79 E CB 0.352 29.983 29.700 -0.115 0.000 0.761 79 E HN 0.256 nan 8.360 nan 0.000 0.454 80 V N -1.730 117.996 119.914 -0.313 0.000 3.506 80 V HA 0.053 4.161 4.120 -0.020 0.000 0.263 80 V C 1.563 177.566 176.094 -0.152 0.000 1.203 80 V CA 0.663 62.781 62.300 -0.304 0.000 1.133 80 V CB -0.032 31.445 31.823 -0.576 0.000 0.802 80 V HN 0.059 nan 8.190 nan 0.000 0.459 81 E N 1.393 121.591 120.200 -0.003 0.000 2.160 81 E HA -0.136 4.203 4.350 -0.020 0.000 0.195 81 E C -0.337 176.233 176.600 -0.051 0.000 0.991 81 E CA 1.746 58.186 56.400 0.066 0.000 0.810 81 E CB -1.037 28.762 29.700 0.166 0.000 0.742 81 E HN 0.574 nan 8.360 nan 0.000 0.466 82 P HA -0.121 nan 4.420 nan 0.000 0.220 82 P C 1.172 178.434 177.300 -0.063 0.000 1.148 82 P CA 1.026 64.121 63.100 -0.009 0.000 0.803 82 P CB 0.052 31.768 31.700 0.028 0.000 0.782 83 I N -1.474 119.017 120.570 -0.132 0.000 2.286 83 I HA -0.169 3.989 4.170 -0.020 0.000 0.245 83 I C 2.038 177.951 176.117 -0.339 0.000 1.104 83 I CA 1.184 62.370 61.300 -0.191 0.000 1.397 83 I CB -0.632 37.257 38.000 -0.185 0.000 1.072 83 I HN -0.191 nan 8.210 nan 0.000 0.417 84 V N 1.050 120.708 119.914 -0.427 0.000 2.515 84 V HA -0.264 3.845 4.120 -0.020 0.000 0.250 84 V C 2.489 178.278 176.094 -0.509 0.000 1.058 84 V CA 1.622 63.570 62.300 -0.586 0.000 1.064 84 V CB -0.725 30.613 31.823 -0.809 0.000 0.675 84 V HN 0.418 nan 8.190 nan 0.000 0.461 85 K N 0.546 120.716 120.400 -0.383 0.000 2.097 85 K HA -0.152 4.156 4.320 -0.020 0.000 0.206 85 K C 2.139 178.312 176.600 -0.712 0.000 1.049 85 K CA 1.614 57.661 56.287 -0.399 0.000 0.933 85 K CB -0.490 31.882 32.500 -0.214 0.000 0.717 85 K HN 0.499 nan 8.250 nan 0.000 0.442 86 G N 1.462 109.789 108.800 -0.789 0.000 2.402 86 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.216 86 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.216 86 G C 1.519 176.028 174.900 -0.652 0.000 1.162 86 G CA 0.588 45.084 45.100 -1.008 0.000 0.777 86 G HN 0.199 nan 8.290 nan 0.000 0.539 87 L N 0.292 121.127 121.223 -0.647 0.000 2.012 87 L HA -0.115 4.213 4.340 -0.020 0.000 0.210 87 L C 2.998 179.442 176.870 -0.710 0.000 1.073 87 L CA 0.671 55.000 54.840 -0.851 0.000 0.748 87 L CB -0.643 40.551 42.059 -1.442 0.000 0.891 87 L HN 0.085 nan 8.230 nan 0.000 0.431 88 V N 0.336 119.861 119.914 -0.649 0.000 2.392 88 V HA -0.309 3.799 4.120 -0.020 0.000 0.249 88 V C 2.376 178.177 176.094 -0.487 0.000 1.059 88 V CA 2.050 64.049 62.300 -0.501 0.000 1.051 88 V CB -0.851 30.645 31.823 -0.545 0.000 0.658 88 V HN 0.596 nan 8.190 nan 0.000 0.455 89 N N 0.277 118.713 118.700 -0.440 0.000 2.120 89 N HA -0.216 4.512 4.740 -0.020 0.000 0.188 89 N C 1.498 176.943 175.510 -0.108 0.000 1.024 89 N CA 1.839 54.736 53.050 -0.255 0.000 0.852 89 N CB -0.106 38.152 38.487 -0.381 0.000 1.003 89 N HN 0.458 nan 8.380 nan 0.000 0.424 90 D N -0.202 120.135 120.400 -0.105 0.000 2.117 90 D HA -0.168 4.460 4.640 -0.020 0.000 0.197 90 D C 1.698 178.056 176.300 0.098 0.000 0.987 90 D CA 0.814 54.832 54.000 0.029 0.000 0.829 90 D CB -0.571 40.272 40.800 0.073 0.000 0.961 90 D HN 0.413 nan 8.370 nan 0.000 0.460 91 Y N 0.856 121.142 120.300 -0.023 0.000 2.163 91 Y HA -0.267 4.271 4.550 -0.020 0.000 0.288 91 Y C 2.047 177.899 175.900 -0.080 0.000 1.136 91 Y CA 1.336 59.374 58.100 -0.104 0.000 1.147 91 Y CB -0.780 37.619 38.460 -0.102 0.000 0.987 91 Y HN -0.075 nan 8.280 nan 0.000 0.509 92 Y N 0.752 120.812 120.300 -0.399 0.000 2.274 92 Y HA -0.157 4.381 4.550 -0.021 0.000 0.290 92 Y C 2.843 178.583 175.900 -0.266 0.000 1.145 92 Y CA 1.355 59.160 58.100 -0.493 0.000 1.203 92 Y CB -0.994 37.285 38.460 -0.303 0.000 0.984 92 Y HN 0.182 nan 8.280 nan 0.000 0.533 93 R N -0.055 120.461 120.500 0.026 0.000 2.081 93 R HA -0.144 4.184 4.340 -0.020 0.000 0.235 93 R C 2.355 178.680 176.300 0.043 0.000 1.131 93 R CA 1.272 57.395 56.100 0.039 0.000 0.960 93 R CB -0.274 30.057 30.300 0.052 0.000 0.856 93 R HN 0.273 nan 8.270 nan 0.000 0.436 94 A N 0.720 123.562 122.820 0.036 0.000 1.929 94 A HA -0.124 4.184 4.320 -0.020 0.000 0.216 94 A C 1.970 179.663 177.584 0.181 0.000 1.176 94 A CA 0.866 52.979 52.037 0.126 0.000 0.628 94 A CB -0.451 18.642 19.000 0.155 0.000 0.816 94 A HN 0.350 nan 8.150 nan 0.000 0.444 95 L N 0.759 121.944 121.223 -0.064 0.000 2.017 95 L HA -0.130 4.198 4.340 -0.020 0.000 0.208 95 L C 2.489 179.488 176.870 0.215 0.000 1.073 95 L CA 2.554 57.381 54.840 -0.021 0.000 0.745 95 L CB -0.587 41.147 42.059 -0.541 0.000 0.894 95 L HN 0.368 nan 8.230 nan 0.000 0.432 96 V N -2.645 117.338 119.914 0.115 0.000 2.759 96 V HA -0.078 4.030 4.120 -0.020 0.000 0.256 96 V C 1.892 178.079 176.094 0.154 0.000 1.080 96 V CA 1.486 63.902 62.300 0.193 0.000 1.101 96 V CB -1.428 30.450 31.823 0.091 0.000 0.698 96 V HN 0.678 nan 8.190 nan 0.000 0.477 97 S N -0.469 115.311 115.700 0.134 0.000 2.575 97 S HA 0.258 4.716 4.470 -0.020 0.000 0.237 97 S C 0.851 175.502 174.600 0.085 0.000 0.975 97 S CA 0.321 58.573 58.200 0.086 0.000 0.960 97 S CB -0.276 62.962 63.200 0.062 0.000 0.822 97 S HN 0.657 nan 8.310 nan 0.000 0.472 98 S N 3.646 119.445 115.700 0.166 0.000 2.537 98 S HA 0.193 4.652 4.470 -0.020 0.000 0.286 98 S C -1.033 173.522 174.600 -0.075 0.000 1.299 98 S CA -0.994 57.277 58.200 0.118 0.000 1.067 98 S CB 0.646 64.029 63.200 0.305 0.000 0.864 98 S HN 0.301 nan 8.310 nan 0.000 0.494 99 P HA 0.007 nan 4.420 nan 0.000 0.234 99 P C 0.168 177.151 177.300 -0.528 0.000 1.167 99 P CA 0.837 63.648 63.100 -0.482 0.000 0.763 99 P CB -0.101 31.190 31.700 -0.681 0.000 0.835 100 F N -0.614 119.337 119.950 0.002 0.000 2.639 100 F HA 0.371 4.886 4.527 -0.020 0.000 0.302 100 F C 2.307 178.130 175.800 0.037 0.000 1.097 100 F CA -0.765 57.239 58.000 0.006 0.000 1.294 100 F CB -0.655 38.339 39.000 -0.011 0.000 1.027 100 F HN -0.217 nan 8.300 nan 0.000 0.550 101 R N 0.221 120.792 120.500 0.119 0.000 2.117 101 R HA -0.210 4.118 4.340 -0.020 0.000 0.243 101 R C 2.458 178.702 176.300 -0.094 0.000 1.143 101 R CA 1.839 57.950 56.100 0.018 0.000 0.968 101 R CB -0.411 29.830 30.300 -0.100 0.000 0.863 101 R HN 0.239 nan 8.270 nan 0.000 0.444 102 S N 0.004 115.677 115.700 -0.046 0.000 2.359 102 S HA -0.213 4.245 4.470 -0.020 0.000 0.224 102 S C 1.880 176.482 174.600 0.003 0.000 1.035 102 S CA 1.652 59.824 58.200 -0.048 0.000 1.018 102 S CB -0.112 63.077 63.200 -0.019 0.000 0.876 102 S HN 0.549 nan 8.310 nan 0.000 0.448 103 Q N 0.084 119.926 119.800 0.070 0.000 2.167 103 Q HA 0.055 4.383 4.340 -0.020 0.000 0.202 103 Q C 2.281 178.347 176.000 0.110 0.000 0.970 103 Q CA 1.223 57.071 55.803 0.075 0.000 0.855 103 Q CB -0.221 28.569 28.738 0.087 0.000 0.911 103 Q HN 0.529 nan 8.270 nan 0.000 0.438 104 L N 0.461 121.808 121.223 0.207 0.000 2.093 104 L HA -0.178 4.151 4.340 -0.020 0.000 0.208 104 L C 2.086 179.216 176.870 0.432 0.000 1.085 104 L CA 1.137 56.228 54.840 0.417 0.000 0.755 104 L CB -0.344 42.106 42.059 0.652 0.000 0.904 104 L HN 0.263 nan 8.230 nan 0.000 0.435 105 E N 0.082 120.377 120.200 0.159 0.000 2.150 105 E HA -0.138 4.200 4.350 -0.020 0.000 0.193 105 E C 2.218 178.892 176.600 0.124 0.000 0.985 105 E CA 0.918 57.389 56.400 0.118 0.000 0.814 105 E CB -0.183 29.430 29.700 -0.145 0.000 0.752 105 E HN 0.545 nan 8.360 nan 0.000 0.466 106 G N 1.621 110.455 108.800 0.057 0.000 2.422 106 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.218 106 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.218 106 G C 1.530 176.418 174.900 -0.019 0.000 1.140 106 G CA 0.770 45.881 45.100 0.018 0.000 0.775 106 G HN 0.116 nan 8.290 nan 0.000 0.545 107 K N -0.741 119.612 120.400 -0.080 0.000 2.044 107 K HA -0.004 4.304 4.320 -0.020 0.000 0.204 107 K C 2.060 178.450 176.600 -0.350 0.000 1.045 107 K CA 0.821 56.907 56.287 -0.335 0.000 0.951 107 K CB -0.183 31.943 32.500 -0.623 0.000 0.738 107 K HN 0.470 nan 8.250 nan 0.000 0.443 108 W N 0.641 122.066 121.300 0.208 0.000 2.942 108 W HA 0.308 4.957 4.660 -0.020 0.000 0.263 108 W C 0.618 177.342 176.519 0.342 0.000 1.296 108 W CA 0.259 57.764 57.345 0.268 0.000 1.504 108 W CB 0.361 29.942 29.460 0.202 0.000 1.096 108 W HN 0.360 nan 8.180 nan 0.000 0.639 109 G N 0.802 109.864 108.800 0.437 0.000 2.699 109 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.686 109 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.686 109 G C 0.302 175.442 174.900 0.400 0.000 1.301 109 G CA -0.330 44.968 45.100 0.329 0.000 0.816 109 G HN 0.143 nan 8.290 nan 0.000 0.595 110 K N -0.166 120.393 120.400 0.264 0.000 2.365 110 K HA -0.074 4.234 4.320 -0.020 0.000 0.199 110 K C 2.479 179.258 176.600 0.297 0.000 1.045 110 K CA 1.472 57.919 56.287 0.266 0.000 0.962 110 K CB 0.015 32.590 32.500 0.126 0.000 0.759 110 K HN 0.442 nan 8.250 nan 0.000 0.469 111 Q N 1.500 121.457 119.800 0.261 0.000 2.084 111 Q HA -0.170 4.158 4.340 -0.020 0.000 0.202 111 Q C 1.913 178.048 176.000 0.225 0.000 0.978 111 Q CA 1.217 57.145 55.803 0.207 0.000 0.844 111 Q CB -0.263 28.540 28.738 0.109 0.000 0.898 111 Q HN 0.252 nan 8.270 nan 0.000 0.426 112 L N -0.398 120.998 121.223 0.289 0.000 2.013 112 L HA -0.144 4.184 4.340 -0.020 0.000 0.212 112 L C 1.825 178.490 176.870 -0.341 0.000 1.073 112 L CA 1.925 56.696 54.840 -0.114 0.000 0.753 112 L CB -0.787 41.067 42.059 -0.342 0.000 0.890 112 L HN 0.316 nan 8.230 nan 0.000 0.432 113 F N -0.313 119.597 119.950 -0.067 0.000 2.259 113 F HA -0.029 4.486 4.527 -0.020 0.000 0.298 113 F C 2.469 178.189 175.800 -0.133 0.000 1.088 113 F CA 1.021 58.948 58.000 -0.122 0.000 1.358 113 F CB -0.975 38.000 39.000 -0.042 0.000 1.040 113 F HN 0.207 nan 8.300 nan 0.000 0.505 114 A N 0.301 123.167 122.820 0.076 0.000 1.898 114 A HA -0.099 4.209 4.320 -0.020 0.000 0.216 114 A C 2.186 179.727 177.584 -0.072 0.000 1.181 114 A CA 1.269 53.315 52.037 0.015 0.000 0.620 114 A CB -1.008 18.017 19.000 0.041 0.000 0.819 114 A HN 0.378 nan 8.150 nan 0.000 0.442 115 L N -0.815 120.339 121.223 -0.115 0.000 2.093 115 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 115 L C 3.070 179.724 176.870 -0.359 0.000 1.085 115 L CA 0.980 55.718 54.840 -0.170 0.000 0.755 115 L CB -0.506 41.478 42.059 -0.125 0.000 0.904 115 L HN 0.436 nan 8.230 nan 0.000 0.435 116 A N -0.131 122.310 122.820 -0.633 0.000 1.898 116 A HA -0.198 4.110 4.320 -0.020 0.000 0.216 116 A C 2.184 179.519 177.584 -0.414 0.000 1.181 116 A CA 1.480 52.887 52.037 -1.050 0.000 0.620 116 A CB -0.386 17.892 19.000 -1.204 0.000 0.819 116 A HN 0.418 nan 8.150 nan 0.000 0.442 117 E N -0.278 119.788 120.200 -0.224 0.000 2.110 117 E HA -0.104 4.234 4.350 -0.020 0.000 0.193 117 E C 2.310 178.877 176.600 -0.054 0.000 0.988 117 E CA 0.856 57.203 56.400 -0.089 0.000 0.804 117 E CB -0.255 29.422 29.700 -0.038 0.000 0.745 117 E HN 0.620 nan 8.360 nan 0.000 0.458 118 A N 1.464 124.242 122.820 -0.069 0.000 1.873 118 A HA -0.248 4.060 4.320 -0.020 0.000 0.215 118 A C 2.064 179.648 177.584 -0.000 0.000 1.186 118 A CA 1.756 53.772 52.037 -0.035 0.000 0.616 118 A CB -0.468 18.500 19.000 -0.053 0.000 0.823 118 A HN 0.235 nan 8.150 nan 0.000 0.442 119 E N 0.144 120.343 120.200 -0.001 0.000 2.153 119 E HA -0.138 4.200 4.350 -0.020 0.000 0.194 119 E C 1.748 178.423 176.600 0.126 0.000 0.988 119 E CA 1.074 57.526 56.400 0.087 0.000 0.811 119 E CB -0.386 29.436 29.700 0.203 0.000 0.746 119 E HN 0.592 nan 8.360 nan 0.000 0.466 120 L N 0.379 121.665 121.223 0.105 0.000 2.187 120 L HA -0.174 4.154 4.340 -0.020 0.000 0.213 120 L C 2.167 179.105 176.870 0.112 0.000 1.100 120 L CA 1.304 56.213 54.840 0.116 0.000 0.765 120 L CB -0.306 41.796 42.059 0.071 0.000 0.904 120 L HN 0.126 nan 8.230 nan 0.000 0.437 121 K N -0.675 119.787 120.400 0.103 0.000 2.432 121 K HA -0.059 4.249 4.320 -0.020 0.000 0.196 121 K C 1.737 178.463 176.600 0.209 0.000 1.038 121 K CA 1.411 57.781 56.287 0.139 0.000 0.986 121 K CB -0.056 32.557 32.500 0.188 0.000 0.782 121 K HN 0.404 nan 8.250 nan 0.000 0.485 122 T N -2.658 112.002 114.554 0.177 0.000 3.069 122 T HA 0.050 4.388 4.350 -0.020 0.000 0.252 122 T C -0.109 174.716 174.700 0.210 0.000 1.053 122 T CA -0.396 61.812 62.100 0.180 0.000 0.964 122 T CB -0.126 68.814 68.868 0.120 0.000 1.005 122 T HN 0.091 nan 8.240 nan 0.000 0.532 123 Y N 0.968 121.302 120.300 0.057 0.000 2.545 123 Y HA 0.650 5.188 4.550 -0.021 0.000 0.348 123 Y C -0.805 175.105 175.900 0.016 0.000 1.002 123 Y CA -0.967 57.150 58.100 0.029 0.000 1.039 123 Y CB 2.347 40.810 38.460 0.005 0.000 1.271 123 Y HN 0.147 nan 8.280 nan 0.000 0.467 124 S N 4.231 119.295 115.700 -1.059 0.000 2.543 124 S HA 0.381 4.839 4.470 -0.020 0.000 0.274 124 S C -2.728 171.272 174.600 -1.001 0.000 1.149 124 S CA -1.171 56.590 58.200 -0.731 0.000 0.866 124 S CB 1.729 64.739 63.200 -0.317 0.000 1.111 124 S HN 0.442 nan 8.310 nan 0.000 0.457 125 P HA 0.015 nan 4.420 nan 0.000 0.222 125 P C 0.335 177.507 177.300 -0.214 0.000 1.147 125 P CA 0.846 63.782 63.100 -0.274 0.000 0.790 125 P CB 0.055 31.711 31.700 -0.074 0.000 0.780 126 D N -0.572 119.706 120.400 -0.203 0.000 2.350 126 D HA -0.070 4.558 4.640 -0.020 0.000 0.216 126 D C 1.600 177.829 176.300 -0.120 0.000 0.968 126 D CA 0.851 54.775 54.000 -0.128 0.000 0.894 126 D CB -0.282 40.458 40.800 -0.100 0.000 0.909 126 D HN 0.379 nan 8.370 nan 0.000 0.520 127 I N -3.211 117.253 120.570 -0.176 0.000 3.976 127 I HA 0.095 4.253 4.170 -0.020 0.000 0.337 127 I C 1.513 177.587 176.117 -0.072 0.000 1.359 127 I CA -0.139 61.095 61.300 -0.110 0.000 1.098 127 I CB 0.293 38.233 38.000 -0.099 0.000 1.027 127 I HN -0.314 nan 8.210 nan 0.000 0.394 128 V N 2.047 121.916 119.914 -0.076 0.000 2.252 128 V HA -0.283 3.825 4.120 -0.020 0.000 0.249 128 V C 2.583 178.676 176.094 -0.001 0.000 1.056 128 V CA 2.456 64.753 62.300 -0.005 0.000 1.022 128 V CB -0.752 31.077 31.823 0.010 0.000 0.641 128 V HN 0.463 nan 8.190 nan 0.000 0.445 129 E N 0.151 120.344 120.200 -0.012 0.000 2.110 129 E HA -0.183 4.155 4.350 -0.020 0.000 0.193 129 E C 1.948 178.547 176.600 -0.001 0.000 0.988 129 E CA 1.341 57.737 56.400 -0.006 0.000 0.804 129 E CB -0.439 29.256 29.700 -0.009 0.000 0.745 129 E HN 0.616 nan 8.360 nan 0.000 0.458 130 D N 0.127 120.524 120.400 -0.005 0.000 2.117 130 D HA -0.123 4.505 4.640 -0.020 0.000 0.197 130 D C 2.010 178.316 176.300 0.009 0.000 0.987 130 D CA 0.773 54.773 54.000 -0.000 0.000 0.829 130 D CB -0.168 40.630 40.800 -0.003 0.000 0.961 130 D HN 0.201 nan 8.370 nan 0.000 0.460 131 L N 0.611 121.845 121.223 0.018 0.000 2.083 131 L HA -0.191 4.138 4.340 -0.020 0.000 0.209 131 L C 2.559 179.446 176.870 0.029 0.000 1.083 131 L CA 1.079 55.939 54.840 0.034 0.000 0.752 131 L CB -0.410 41.682 42.059 0.056 0.000 0.899 131 L HN 0.002 nan 8.230 nan 0.000 0.433 132 Q N -0.404 119.408 119.800 0.019 0.000 2.124 132 Q HA -0.233 4.095 4.340 -0.020 0.000 0.202 132 Q C 2.221 178.234 176.000 0.022 0.000 0.977 132 Q CA 1.315 57.127 55.803 0.015 0.000 0.850 132 Q CB -0.194 28.545 28.738 0.002 0.000 0.901 132 Q HN 0.346 nan 8.270 nan 0.000 0.429 133 L N 0.951 122.186 121.223 0.019 0.000 2.109 133 L HA -0.135 4.193 4.340 -0.020 0.000 0.207 133 L C 2.167 179.056 176.870 0.032 0.000 1.086 133 L CA 1.799 56.652 54.840 0.023 0.000 0.760 133 L CB -0.401 41.667 42.059 0.015 0.000 0.910 133 L HN 0.173 nan 8.230 nan 0.000 0.437 134 E N -0.580 119.635 120.200 0.025 0.000 2.051 134 E HA -0.260 4.078 4.350 -0.020 0.000 0.192 134 E C 1.776 178.410 176.600 0.056 0.000 0.991 134 E CA 1.459 57.875 56.400 0.026 0.000 0.799 134 E CB -0.035 29.670 29.700 0.008 0.000 0.748 134 E HN 0.557 nan 8.360 nan 0.000 0.449 135 N N 0.909 119.644 118.700 0.057 0.000 2.166 135 N HA -0.182 4.546 4.740 -0.020 0.000 0.186 135 N C 1.652 177.215 175.510 0.088 0.000 1.019 135 N CA 1.136 54.231 53.050 0.075 0.000 0.856 135 N CB -0.320 38.206 38.487 0.066 0.000 0.993 135 N HN 0.199 nan 8.380 nan 0.000 0.426 136 K N 0.908 121.350 120.400 0.070 0.000 2.057 136 K HA -0.020 4.288 4.320 -0.020 0.000 0.207 136 K C 1.983 178.640 176.600 0.095 0.000 1.049 136 K CA 0.806 57.135 56.287 0.071 0.000 0.931 136 K CB -0.095 32.435 32.500 0.050 0.000 0.714 136 K HN 0.073 nan 8.250 nan 0.000 0.440 137 L N 0.579 121.863 121.223 0.101 0.000 2.093 137 L HA -0.160 4.168 4.340 -0.020 0.000 0.208 137 L C 2.627 179.619 176.870 0.203 0.000 1.085 137 L CA 1.766 56.689 54.840 0.138 0.000 0.755 137 L CB -0.743 41.390 42.059 0.123 0.000 0.904 137 L HN 0.450 nan 8.230 nan 0.000 0.435 138 T N -4.775 109.896 114.554 0.195 0.000 2.857 138 T HA -0.100 4.238 4.350 -0.020 0.000 0.266 138 T C 1.989 176.850 174.700 0.267 0.000 1.048 138 T CA 1.297 63.549 62.100 0.253 0.000 1.139 138 T CB -0.270 68.720 68.868 0.204 0.000 0.874 138 T HN 0.136 nan 8.240 nan 0.000 0.455 139 S N 1.317 117.138 115.700 0.203 0.000 2.402 139 S HA -0.041 4.417 4.470 -0.020 0.000 0.229 139 S C 2.020 176.723 174.600 0.172 0.000 1.021 139 S CA 1.128 59.445 58.200 0.195 0.000 0.974 139 S CB -0.322 62.969 63.200 0.150 0.000 0.800 139 S HN 0.758 nan 8.310 nan 0.000 0.484 140 E N 0.143 120.433 120.200 0.151 0.000 2.077 140 E HA -0.221 4.117 4.350 -0.020 0.000 0.193 140 E C 1.878 178.531 176.600 0.089 0.000 0.989 140 E CA 1.057 57.516 56.400 0.099 0.000 0.800 140 E CB -0.264 29.485 29.700 0.082 0.000 0.746 140 E HN 0.636 nan 8.360 nan 0.000 0.452 141 Y N 1.511 121.842 120.300 0.051 0.000 2.097 141 Y HA -0.228 4.310 4.550 -0.021 0.000 0.282 141 Y C 2.376 178.306 175.900 0.050 0.000 1.152 141 Y CA 2.432 60.544 58.100 0.020 0.000 1.136 141 Y CB -0.735 37.745 38.460 0.035 0.000 0.975 141 Y HN 0.003 nan 8.280 nan 0.000 0.498 142 T N 0.647 115.251 114.554 0.082 0.000 2.684 142 T HA -0.258 4.080 4.350 -0.020 0.000 0.267 142 T C 1.866 176.521 174.700 -0.075 0.000 1.036 142 T CA 2.010 64.106 62.100 -0.007 0.000 1.148 142 T CB -0.333 68.615 68.868 0.135 0.000 0.863 142 T HN 0.310 nan 8.240 nan 0.000 0.436 143 K N 0.344 120.737 120.400 -0.011 0.000 2.097 143 K HA -0.027 4.282 4.320 -0.020 0.000 0.205 143 K C 2.220 178.765 176.600 -0.090 0.000 1.050 143 K CA 0.756 57.030 56.287 -0.023 0.000 0.938 143 K CB -0.260 32.275 32.500 0.057 0.000 0.718 143 K HN 0.159 nan 8.250 nan 0.000 0.442 144 L N 0.730 121.860 121.223 -0.155 0.000 2.046 144 L HA -0.123 4.205 4.340 -0.020 0.000 0.208 144 L C 1.880 178.673 176.870 -0.128 0.000 1.077 144 L CA 1.491 56.189 54.840 -0.235 0.000 0.747 144 L CB -0.401 41.396 42.059 -0.436 0.000 0.896 144 L HN -0.018 nan 8.230 nan 0.000 0.432 145 V N 0.104 119.916 119.914 -0.170 0.000 2.515 145 V HA -0.212 3.896 4.120 -0.020 0.000 0.250 145 V C 2.692 178.680 176.094 -0.176 0.000 1.058 145 V CA 1.458 63.684 62.300 -0.123 0.000 1.064 145 V CB -1.235 30.446 31.823 -0.236 0.000 0.675 145 V HN 0.598 nan 8.190 nan 0.000 0.461 146 A N 0.384 123.122 122.820 -0.136 0.000 2.167 146 A HA -0.084 4.224 4.320 -0.020 0.000 0.214 146 A C 2.363 179.882 177.584 -0.108 0.000 1.151 146 A CA 1.354 53.322 52.037 -0.116 0.000 0.735 146 A CB -0.434 18.510 19.000 -0.094 0.000 0.802 146 A HN 0.659 nan 8.150 nan 0.000 0.467 147 S N -0.107 115.543 115.700 -0.083 0.000 2.561 147 S HA 0.406 4.864 4.470 -0.020 0.000 0.225 147 S C 1.011 175.595 174.600 -0.026 0.000 0.977 147 S CA 0.347 58.526 58.200 -0.035 0.000 0.926 147 S CB -0.704 62.489 63.200 -0.012 0.000 0.769 147 S HN 0.916 nan 8.310 nan 0.000 0.533 148 A N 1.909 124.617 122.820 -0.186 0.000 2.566 148 A HA 0.263 4.571 4.320 -0.020 0.000 0.245 148 A C 0.397 177.902 177.584 -0.132 0.000 1.056 148 A CA 0.188 52.026 52.037 -0.332 0.000 0.757 148 A CB -0.050 18.372 19.000 -0.964 0.000 0.979 148 A HN 0.541 nan 8.150 nan 0.000 0.508 149 K N 3.491 123.888 120.400 -0.004 0.000 2.920 149 K HA 0.295 4.603 4.320 -0.020 0.000 0.175 149 K C -1.268 175.386 176.600 0.090 0.000 1.099 149 K CA 0.009 56.319 56.287 0.038 0.000 0.939 149 K CB 0.898 33.438 32.500 0.066 0.000 1.148 149 K HN 0.701 nan 8.250 nan 0.000 0.613 150 I N 2.025 122.625 120.570 0.049 0.000 2.337 150 I HA 0.134 4.292 4.170 -0.020 0.000 0.291 150 I C 0.103 176.309 176.117 0.147 0.000 1.046 150 I CA -0.637 60.721 61.300 0.098 0.000 1.324 150 I CB 0.112 38.118 38.000 0.010 0.000 1.409 150 I HN 0.269 nan 8.210 nan 0.000 0.494 151 F N 8.478 128.465 119.950 0.061 0.000 2.462 151 F HA 0.289 4.804 4.527 -0.020 0.000 0.360 151 F C -0.656 175.202 175.800 0.098 0.000 1.134 151 F CA -0.079 57.951 58.000 0.051 0.000 1.148 151 F CB 0.021 39.032 39.000 0.019 0.000 1.147 151 F HN 0.248 nan 8.300 nan 0.000 0.550 152 F N 5.449 125.085 119.950 -0.524 0.000 2.573 152 F HA 0.331 4.849 4.527 -0.016 0.000 0.316 152 F C -0.150 175.265 175.800 -0.642 0.000 1.148 152 F CA -0.787 56.927 58.000 -0.477 0.000 0.940 152 F CB 0.957 39.733 39.000 -0.373 0.000 1.214 152 F HN 0.417 nan 8.300 nan 0.000 0.448 153 E N 4.146 123.620 120.200 -1.209 0.000 2.297 153 E HA -0.225 4.113 4.350 -0.020 0.000 0.228 153 E C 0.963 177.210 176.600 -0.588 0.000 1.213 153 E CA 1.425 57.285 56.400 -0.901 0.000 0.712 153 E CB -1.390 27.698 29.700 -1.021 0.000 1.202 153 E HN 1.324 nan 8.360 nan 0.000 0.376 154 G N -0.243 108.140 108.800 -0.695 0.000 2.234 154 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.235 154 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.235 154 G C 0.069 174.630 174.900 -0.564 0.000 0.997 154 G CA 0.734 45.541 45.100 -0.489 0.000 0.623 154 G HN 0.591 nan 8.290 nan 0.000 0.514 155 E N -0.356 119.364 120.200 -0.800 0.000 2.429 155 E HA 0.550 4.888 4.350 -0.020 0.000 0.280 155 E C -1.087 175.341 176.600 -0.287 0.000 1.068 155 E CA -1.103 55.080 56.400 -0.362 0.000 0.837 155 E CB 0.743 30.391 29.700 -0.088 0.000 1.357 155 E HN 0.226 nan 8.360 nan 0.000 0.455 156 E N 1.146 121.374 120.200 0.046 0.000 2.360 156 E HA 0.224 4.562 4.350 -0.020 0.000 0.269 156 E C -0.454 176.162 176.600 0.027 0.000 1.022 156 E CA -0.286 56.168 56.400 0.091 0.000 0.887 156 E CB 0.717 30.503 29.700 0.143 0.000 0.990 156 E HN 0.203 nan 8.360 nan 0.000 0.426 157 R N 1.383 121.892 120.500 0.016 0.000 2.750 157 R HA 0.338 4.666 4.340 -0.020 0.000 0.281 157 R C -0.019 176.250 176.300 -0.052 0.000 0.972 157 R CA -0.700 55.403 56.100 0.005 0.000 0.912 157 R CB 1.430 31.747 30.300 0.028 0.000 1.187 157 R HN 0.652 nan 8.270 nan 0.000 0.464 158 T N -1.777 112.737 114.554 -0.067 0.000 2.847 158 T HA 0.296 4.634 4.350 -0.020 0.000 0.279 158 T C 1.780 176.378 174.700 -0.170 0.000 0.984 158 T CA -0.774 61.242 62.100 -0.139 0.000 0.988 158 T CB 0.720 69.527 68.868 -0.102 0.000 1.040 158 T HN 0.446 nan 8.240 nan 0.000 0.528 159 L N 0.792 121.858 121.223 -0.262 0.000 2.042 159 L HA -0.076 4.252 4.340 -0.020 0.000 0.210 159 L C 3.187 179.991 176.870 -0.112 0.000 1.076 159 L CA 1.778 56.479 54.840 -0.231 0.000 0.749 159 L CB -1.029 40.871 42.059 -0.264 0.000 0.893 159 L HN 0.953 nan 8.230 nan 0.000 0.432 160 A N -0.574 122.202 122.820 -0.073 0.000 1.902 160 A HA -0.255 4.053 4.320 -0.020 0.000 0.217 160 A C 2.162 179.742 177.584 -0.006 0.000 1.181 160 A CA 1.523 53.548 52.037 -0.021 0.000 0.623 160 A CB -0.499 18.499 19.000 -0.004 0.000 0.818 160 A HN 0.507 nan 8.150 nan 0.000 0.443 161 Q N -0.575 119.222 119.800 -0.005 0.000 2.508 161 Q HA 0.040 4.368 4.340 -0.020 0.000 0.214 161 Q C 1.559 177.630 176.000 0.117 0.000 0.979 161 Q CA 0.542 56.370 55.803 0.042 0.000 0.911 161 Q CB -0.263 28.506 28.738 0.050 0.000 0.969 161 Q HN 0.673 nan 8.270 nan 0.000 0.504 162 L N -0.137 121.126 121.223 0.068 0.000 2.418 162 L HA -0.122 4.206 4.340 -0.020 0.000 0.218 162 L C 2.257 179.204 176.870 0.128 0.000 1.125 162 L CA 0.234 55.147 54.840 0.121 0.000 0.835 162 L CB -0.071 41.920 42.059 -0.113 0.000 0.953 162 L HN 0.210 nan 8.230 nan 0.000 0.454 163 Q N 1.027 120.851 119.800 0.040 0.000 2.133 163 Q HA -0.192 4.136 4.340 -0.020 0.000 0.208 163 Q C -0.626 175.357 176.000 -0.030 0.000 0.991 163 Q CA 2.214 58.027 55.803 0.017 0.000 0.867 163 Q CB -1.133 27.612 28.738 0.012 0.000 0.911 163 Q HN 0.252 nan 8.270 nan 0.000 0.417 164 P HA -0.115 nan 4.420 nan 0.000 0.216 164 P C 0.537 177.668 177.300 -0.282 0.000 1.150 164 P CA 1.197 64.121 63.100 -0.293 0.000 0.837 164 P CB -0.119 31.264 31.700 -0.529 0.000 0.786 165 F N -1.372 118.609 119.950 0.051 0.000 2.234 165 F HA -0.082 4.432 4.527 -0.022 0.000 0.296 165 F C 2.256 178.079 175.800 0.039 0.000 1.089 165 F CA 0.770 58.818 58.000 0.079 0.000 1.343 165 F CB -1.650 37.448 39.000 0.164 0.000 1.040 165 F HN -0.297 nan 8.300 nan 0.000 0.498 166 V N -0.072 119.943 119.914 0.168 0.000 2.594 166 V HA -0.228 3.880 4.120 -0.020 0.000 0.253 166 V C 1.489 177.663 176.094 0.133 0.000 1.069 166 V CA 1.736 64.108 62.300 0.118 0.000 1.082 166 V CB -0.604 31.279 31.823 0.101 0.000 0.680 166 V HN 0.366 nan 8.190 nan 0.000 0.469 167 E N -0.438 119.839 120.200 0.128 0.000 2.465 167 E HA 0.141 4.479 4.350 -0.020 0.000 0.195 167 E C 0.779 177.524 176.600 0.243 0.000 1.028 167 E CA -0.157 56.367 56.400 0.207 0.000 0.899 167 E CB 0.548 30.331 29.700 0.138 0.000 1.032 167 E HN 0.423 nan 8.360 nan 0.000 0.468 168 S N 2.156 117.925 115.700 0.115 0.000 2.562 168 S HA 0.063 4.521 4.470 -0.020 0.000 0.281 168 S C -1.350 173.178 174.600 -0.120 0.000 1.333 168 S CA -1.348 56.889 58.200 0.063 0.000 1.052 168 S CB 0.770 64.016 63.200 0.077 0.000 0.884 168 S HN -0.006 nan 8.310 nan 0.000 0.506 169 P HA -0.022 nan 4.420 nan 0.000 0.226 169 P C -0.019 177.123 177.300 -0.263 0.000 1.153 169 P CA 0.446 63.421 63.100 -0.208 0.000 0.777 169 P CB -0.174 31.609 31.700 0.139 0.000 0.794 170 D N 0.677 120.993 120.400 -0.140 0.000 2.374 170 D HA 0.021 4.649 4.640 -0.020 0.000 0.240 170 D C 1.379 177.593 176.300 -0.143 0.000 1.229 170 D CA -0.268 53.673 54.000 -0.098 0.000 0.895 170 D CB 0.225 41.007 40.800 -0.030 0.000 1.046 170 D HN -0.127 nan 8.370 nan 0.000 0.498 171 R N 3.028 123.428 120.500 -0.166 0.000 2.139 171 R HA -0.215 4.113 4.340 -0.020 0.000 0.243 171 R C 1.165 177.384 176.300 -0.135 0.000 1.145 171 R CA 1.817 57.832 56.100 -0.142 0.000 0.976 171 R CB 0.059 30.318 30.300 -0.067 0.000 0.866 171 R HN 0.462 nan 8.270 nan 0.000 0.449 172 D N -0.408 119.928 120.400 -0.108 0.000 2.178 172 D HA -0.192 4.436 4.640 -0.020 0.000 0.202 172 D C 1.853 178.093 176.300 -0.098 0.000 0.974 172 D CA 1.072 54.998 54.000 -0.124 0.000 0.841 172 D CB 0.060 40.817 40.800 -0.073 0.000 0.953 172 D HN 0.155 nan 8.370 nan 0.000 0.478 173 M N 0.237 119.814 119.600 -0.038 0.000 2.132 173 M HA -0.019 4.449 4.480 -0.020 0.000 0.263 173 M C 1.861 178.203 176.300 0.069 0.000 1.065 173 M CA 1.457 56.795 55.300 0.065 0.000 1.122 173 M CB -0.081 32.587 32.600 0.113 0.000 1.365 173 M HN -0.092 nan 8.290 nan 0.000 0.411 174 R N -0.252 120.233 120.500 -0.025 0.000 2.081 174 R HA -0.167 4.161 4.340 -0.020 0.000 0.235 174 R C 2.382 178.593 176.300 -0.148 0.000 1.131 174 R CA 1.711 57.794 56.100 -0.028 0.000 0.960 174 R CB -0.635 29.654 30.300 -0.019 0.000 0.856 174 R HN 0.462 nan 8.270 nan 0.000 0.436 175 K N 1.240 121.389 120.400 -0.419 0.000 2.002 175 K HA -0.157 4.151 4.320 -0.020 0.000 0.209 175 K C 2.193 178.634 176.600 -0.265 0.000 1.048 175 K CA 1.442 57.265 56.287 -0.773 0.000 0.930 175 K CB 0.028 31.933 32.500 -0.991 0.000 0.714 175 K HN 0.058 nan 8.250 nan 0.000 0.438 176 R N -0.105 120.337 120.500 -0.096 0.000 2.096 176 R HA -0.089 4.239 4.340 -0.020 0.000 0.235 176 R C 2.407 178.733 176.300 0.044 0.000 1.127 176 R CA 1.204 57.355 56.100 0.086 0.000 0.968 176 R CB -0.331 30.098 30.300 0.215 0.000 0.861 176 R HN 0.274 nan 8.270 nan 0.000 0.440 177 A N 0.577 123.344 122.820 -0.087 0.000 1.898 177 A HA -0.125 4.183 4.320 -0.020 0.000 0.216 177 A C 2.203 179.652 177.584 -0.225 0.000 1.181 177 A CA 1.623 53.354 52.037 -0.510 0.000 0.620 177 A CB -0.351 18.485 19.000 -0.272 0.000 0.819 177 A HN 0.211 nan 8.150 nan 0.000 0.442 178 S N -0.226 115.469 115.700 -0.008 0.000 2.383 178 S HA -0.141 4.317 4.470 -0.020 0.000 0.227 178 S C 1.809 176.622 174.600 0.355 0.000 1.026 178 S CA 1.425 59.754 58.200 0.215 0.000 0.981 178 S CB -0.283 63.078 63.200 0.269 0.000 0.818 178 S HN 0.704 nan 8.310 nan 0.000 0.472 179 E N 1.379 121.730 120.200 0.252 0.000 2.110 179 E HA -0.090 4.248 4.350 -0.020 0.000 0.193 179 E C 2.322 179.034 176.600 0.187 0.000 0.988 179 E CA 0.995 57.571 56.400 0.293 0.000 0.804 179 E CB -0.236 29.585 29.700 0.202 0.000 0.745 179 E HN 0.514 nan 8.360 nan 0.000 0.458 180 A N 1.537 124.383 122.820 0.042 0.000 1.930 180 A HA -0.195 4.113 4.320 -0.020 0.000 0.217 180 A C 2.094 179.664 177.584 -0.024 0.000 1.175 180 A CA 1.474 53.503 52.037 -0.013 0.000 0.627 180 A CB -0.422 18.463 19.000 -0.192 0.000 0.815 180 A HN 0.090 nan 8.150 nan 0.000 0.443 181 R N -1.347 119.094 120.500 -0.099 0.000 2.080 181 R HA -0.146 4.182 4.340 -0.020 0.000 0.236 181 R C 1.552 177.770 176.300 -0.138 0.000 1.137 181 R CA 2.143 58.123 56.100 -0.201 0.000 0.943 181 R CB -0.432 29.646 30.300 -0.371 0.000 0.846 181 R HN 0.441 nan 8.270 nan 0.000 0.431 182 F N 0.019 120.117 119.950 0.247 0.000 2.558 182 F HA 0.041 4.555 4.527 -0.023 0.000 0.298 182 F C 2.293 178.124 175.800 0.052 0.000 1.119 182 F CA 0.887 59.020 58.000 0.222 0.000 1.451 182 F CB -0.201 38.929 39.000 0.216 0.000 1.091 182 F HN 0.031 nan 8.300 nan 0.000 0.563 183 T N 0.134 114.795 114.554 0.178 0.000 2.867 183 T HA -0.188 4.150 4.350 -0.020 0.000 0.268 183 T C 1.804 176.512 174.700 0.013 0.000 1.057 183 T CA 1.024 63.164 62.100 0.067 0.000 1.136 183 T CB -0.500 68.419 68.868 0.084 0.000 0.874 183 T HN 0.287 nan 8.240 nan 0.000 0.466 184 F N 1.109 121.014 119.950 -0.075 0.000 2.102 184 F HA -0.053 4.460 4.527 -0.024 0.000 0.298 184 F C 1.633 177.358 175.800 -0.125 0.000 1.105 184 F CA 1.235 59.162 58.000 -0.122 0.000 1.239 184 F CB -0.464 38.413 39.000 -0.204 0.000 0.991 184 F HN 0.111 nan 8.300 nan 0.000 0.474 185 F N 0.442 120.370 119.950 -0.038 0.000 2.146 185 F HA -0.182 4.345 4.527 0.000 0.000 0.298 185 F C 2.720 178.258 175.800 -0.437 0.000 1.096 185 F CA 1.707 59.580 58.000 -0.212 0.000 1.275 185 F CB -0.946 37.874 39.000 -0.301 0.000 1.008 185 F HN 0.064 nan 8.300 nan 0.000 0.480 186 Q N 1.059 120.533 119.800 -0.544 0.000 2.167 186 Q HA -0.190 4.138 4.340 -0.020 0.000 0.202 186 Q C 1.760 177.627 176.000 -0.222 0.000 0.970 186 Q CA 1.528 57.030 55.803 -0.502 0.000 0.855 186 Q CB -0.222 28.289 28.738 -0.379 0.000 0.911 186 Q HN 0.511 nan 8.270 nan 0.000 0.438 187 E N -0.835 119.190 120.200 -0.292 0.000 2.268 187 E HA -0.135 4.203 4.350 -0.020 0.000 0.195 187 E C 0.873 177.175 176.600 -0.496 0.000 0.995 187 E CA 0.553 56.723 56.400 -0.384 0.000 0.836 187 E CB 0.076 29.480 29.700 -0.494 0.000 0.763 187 E HN 0.464 nan 8.360 nan 0.000 0.491 188 H N -0.405 118.526 119.070 -0.233 0.000 2.528 188 H HA 0.134 4.677 4.556 -0.021 0.000 0.282 188 H C 1.250 176.581 175.328 0.004 0.000 1.097 188 H CA -0.009 55.897 56.048 -0.237 0.000 1.121 188 H CB 0.493 29.940 29.762 -0.526 0.000 1.590 188 H HN 0.246 nan 8.280 nan 0.000 0.553 189 E N 1.790 122.095 120.200 0.175 0.000 2.086 189 E HA -0.224 4.114 4.350 -0.020 0.000 0.200 189 E C 1.292 178.042 176.600 0.251 0.000 1.012 189 E CA 1.532 58.110 56.400 0.296 0.000 0.812 189 E CB 0.310 30.162 29.700 0.253 0.000 0.743 189 E HN 0.534 nan 8.360 nan 0.000 0.453 190 E N -0.021 120.265 120.200 0.143 0.000 2.085 190 E HA -0.245 4.093 4.350 -0.020 0.000 0.194 190 E C 2.047 178.717 176.600 0.116 0.000 0.994 190 E CA 1.378 57.852 56.400 0.123 0.000 0.801 190 E CB -0.033 29.709 29.700 0.071 0.000 0.743 190 E HN -0.010 nan 8.360 nan 0.000 0.453 191 K N 0.482 120.907 120.400 0.042 0.000 2.057 191 K HA -0.114 4.194 4.320 -0.020 0.000 0.206 191 K C 1.593 178.203 176.600 0.017 0.000 1.050 191 K CA 1.229 57.492 56.287 -0.041 0.000 0.935 191 K CB -0.360 32.014 32.500 -0.210 0.000 0.715 191 K HN 0.016 nan 8.250 nan 0.000 0.439 192 F N 1.476 121.527 119.950 0.168 0.000 2.216 192 F HA -0.124 4.398 4.527 -0.009 0.000 0.300 192 F C 1.855 177.875 175.800 0.367 0.000 1.085 192 F CA 1.403 59.558 58.000 0.258 0.000 1.326 192 F CB -0.406 38.724 39.000 0.217 0.000 1.027 192 F HN 0.133 nan 8.300 nan 0.000 0.497 193 D N -0.184 120.481 120.400 0.442 0.000 2.097 193 D HA -0.158 4.470 4.640 -0.020 0.000 0.197 193 D C 2.198 178.719 176.300 0.368 0.000 0.984 193 D CA 1.209 55.456 54.000 0.411 0.000 0.826 193 D CB -0.282 40.700 40.800 0.304 0.000 0.973 193 D HN 0.207 nan 8.370 nan 0.000 0.460 194 E N 0.734 121.094 120.200 0.267 0.000 2.047 194 E HA -0.078 4.261 4.350 -0.020 0.000 0.191 194 E C 2.194 178.930 176.600 0.227 0.000 0.987 194 E CA 0.626 57.146 56.400 0.200 0.000 0.799 194 E CB -0.397 29.381 29.700 0.128 0.000 0.752 194 E HN 0.241 nan 8.360 nan 0.000 0.449 195 I N -0.056 120.682 120.570 0.280 0.000 2.145 195 I HA -0.331 3.827 4.170 -0.020 0.000 0.244 195 I C 2.166 178.530 176.117 0.410 0.000 1.075 195 I CA 1.704 63.208 61.300 0.341 0.000 1.332 195 I CB -0.418 37.826 38.000 0.406 0.000 1.033 195 I HN 0.224 nan 8.210 nan 0.000 0.410 196 Y N 1.310 121.845 120.300 0.392 0.000 2.220 196 Y HA -0.275 4.269 4.550 -0.010 0.000 0.291 196 Y C 2.201 178.147 175.900 0.076 0.000 1.129 196 Y CA 1.891 60.081 58.100 0.151 0.000 1.161 196 Y CB -0.440 38.097 38.460 0.127 0.000 0.997 196 Y HN 0.223 nan 8.280 nan 0.000 0.522 197 D N -0.925 119.575 120.400 0.166 0.000 2.123 197 D HA -0.208 4.420 4.640 -0.020 0.000 0.196 197 D C 1.984 178.261 176.300 -0.038 0.000 0.992 197 D CA 1.570 55.593 54.000 0.038 0.000 0.833 197 D CB 0.046 40.914 40.800 0.113 0.000 0.954 197 D HN 0.263 nan 8.370 nan 0.000 0.455 198 Q N -0.311 119.499 119.800 0.017 0.000 2.119 198 Q HA -0.052 4.276 4.340 -0.020 0.000 0.201 198 Q C 2.564 178.529 176.000 -0.059 0.000 0.972 198 Q CA 0.548 56.350 55.803 -0.002 0.000 0.847 198 Q CB -0.256 28.507 28.738 0.042 0.000 0.903 198 Q HN 0.438 nan 8.270 nan 0.000 0.433 199 L N -0.244 120.925 121.223 -0.090 0.000 2.017 199 L HA -0.171 4.157 4.340 -0.020 0.000 0.208 199 L C 2.416 179.123 176.870 -0.272 0.000 1.073 199 L CA 0.839 55.582 54.840 -0.161 0.000 0.745 199 L CB -0.511 41.457 42.059 -0.153 0.000 0.894 199 L HN 0.018 nan 8.230 nan 0.000 0.432 200 V N -0.022 119.649 119.914 -0.405 0.000 2.407 200 V HA -0.320 3.788 4.120 -0.020 0.000 0.248 200 V C 2.536 178.521 176.094 -0.181 0.000 1.055 200 V CA 1.899 63.987 62.300 -0.352 0.000 1.049 200 V CB -0.583 30.923 31.823 -0.529 0.000 0.662 200 V HN 0.451 nan 8.190 nan 0.000 0.455 201 K N -0.141 120.171 120.400 -0.146 0.000 2.026 201 K HA -0.174 4.134 4.320 -0.020 0.000 0.208 201 K C 2.192 178.754 176.600 -0.063 0.000 1.048 201 K CA 1.850 58.090 56.287 -0.078 0.000 0.929 201 K CB -0.301 32.169 32.500 -0.050 0.000 0.713 201 K HN 0.305 nan 8.250 nan 0.000 0.439 202 V N 1.154 121.022 119.914 -0.077 0.000 2.548 202 V HA -0.134 3.974 4.120 -0.020 0.000 0.249 202 V C 2.130 178.178 176.094 -0.077 0.000 1.055 202 V CA 1.386 63.651 62.300 -0.058 0.000 1.065 202 V CB -0.318 31.477 31.823 -0.046 0.000 0.681 202 V HN 0.331 nan 8.190 nan 0.000 0.462 203 R N -0.650 119.742 120.500 -0.180 0.000 2.092 203 R HA -0.098 4.230 4.340 -0.020 0.000 0.231 203 R C 2.305 178.574 176.300 -0.052 0.000 1.119 203 R CA 1.919 57.827 56.100 -0.319 0.000 0.970 203 R CB -0.631 29.076 30.300 -0.989 0.000 0.864 203 R HN 0.486 nan 8.270 nan 0.000 0.440 204 T N 0.759 115.304 114.554 -0.014 0.000 2.777 204 T HA -0.114 4.224 4.350 -0.020 0.000 0.266 204 T C 1.902 176.653 174.700 0.085 0.000 1.040 204 T CA 1.361 63.516 62.100 0.092 0.000 1.141 204 T CB -0.194 68.708 68.868 0.056 0.000 0.868 204 T HN 0.362 nan 8.240 nan 0.000 0.444 205 A N 1.195 124.039 122.820 0.040 0.000 1.877 205 A HA -0.021 4.287 4.320 -0.020 0.000 0.216 205 A C 2.277 179.896 177.584 0.058 0.000 1.186 205 A CA 1.213 53.272 52.037 0.037 0.000 0.620 205 A CB -0.801 18.206 19.000 0.012 0.000 0.822 205 A HN 0.512 nan 8.150 nan 0.000 0.443 206 I N -0.223 120.388 120.570 0.069 0.000 2.163 206 I HA -0.319 3.839 4.170 -0.020 0.000 0.243 206 I C 2.993 179.204 176.117 0.157 0.000 1.085 206 I CA 1.141 62.496 61.300 0.093 0.000 1.347 206 I CB -0.360 37.703 38.000 0.105 0.000 1.044 206 I HN 0.377 nan 8.210 nan 0.000 0.408 207 A N 0.165 123.120 122.820 0.224 0.000 1.877 207 A HA -0.263 4.045 4.320 -0.020 0.000 0.216 207 A C 2.245 180.001 177.584 0.286 0.000 1.186 207 A CA 1.622 53.847 52.037 0.314 0.000 0.620 207 A CB -0.673 18.480 19.000 0.256 0.000 0.822 207 A HN 0.481 nan 8.150 nan 0.000 0.443 208 Q N -0.536 119.363 119.800 0.166 0.000 2.224 208 Q HA -0.133 4.195 4.340 -0.020 0.000 0.203 208 Q C 1.966 177.992 176.000 0.044 0.000 0.970 208 Q CA 1.430 57.292 55.803 0.098 0.000 0.865 208 Q CB -0.143 28.635 28.738 0.067 0.000 0.922 208 Q HN 0.639 nan 8.270 nan 0.000 0.445 209 K N 0.401 120.828 120.400 0.044 0.000 2.155 209 K HA -0.038 4.270 4.320 -0.020 0.000 0.203 209 K C 1.672 178.255 176.600 -0.029 0.000 1.052 209 K CA 0.723 57.009 56.287 -0.001 0.000 0.948 209 K CB 0.112 32.608 32.500 -0.006 0.000 0.728 209 K HN 0.188 nan 8.250 nan 0.000 0.448 210 L N -0.189 121.037 121.223 0.004 0.000 2.599 210 L HA 0.072 4.401 4.340 -0.020 0.000 0.230 210 L C 1.014 177.705 176.870 -0.298 0.000 1.141 210 L CA 0.417 55.211 54.840 -0.078 0.000 0.877 210 L CB -0.040 42.071 42.059 0.086 0.000 1.009 210 L HN 0.460 nan 8.230 nan 0.000 0.447 211 G N -0.742 107.929 108.800 -0.215 0.000 2.159 211 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.227 211 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.227 211 G C 0.052 174.758 174.900 -0.323 0.000 0.986 211 G CA -0.528 44.403 45.100 -0.283 0.000 0.651 211 G HN 0.140 nan 8.290 nan 0.000 0.523 212 F N 0.174 120.105 119.950 -0.033 0.000 2.370 212 F HA 0.583 5.100 4.527 -0.016 0.000 0.324 212 F C 1.622 177.408 175.800 -0.024 0.000 1.116 212 F CA -0.215 57.761 58.000 -0.041 0.000 1.123 212 F CB 1.138 40.104 39.000 -0.057 0.000 1.238 212 F HN -0.035 nan 8.300 nan 0.000 0.536 213 K N 0.410 120.923 120.400 0.187 0.000 2.103 213 K HA -0.099 4.209 4.320 -0.020 0.000 0.204 213 K C -0.283 176.379 176.600 0.103 0.000 1.052 213 K CA 1.440 57.786 56.287 0.099 0.000 0.945 213 K CB 0.035 32.574 32.500 0.064 0.000 0.722 213 K HN 0.889 nan 8.250 nan 0.000 0.443 214 N N -3.156 115.618 118.700 0.123 0.000 3.378 214 N HA -0.023 4.705 4.740 -0.020 0.000 0.294 214 N C -0.158 175.414 175.510 0.102 0.000 1.544 214 N CA -0.731 52.395 53.050 0.127 0.000 0.872 214 N CB -0.416 38.139 38.487 0.114 0.000 1.670 214 N HN -0.161 nan 8.380 nan 0.000 0.551 215 F N 0.620 120.559 119.950 -0.018 0.000 2.451 215 F HA 0.101 4.613 4.527 -0.025 0.000 0.299 215 F C 1.453 177.129 175.800 -0.207 0.000 1.101 215 F CA 0.666 58.571 58.000 -0.157 0.000 1.436 215 F CB -0.007 38.832 39.000 -0.270 0.000 1.074 215 F HN 0.309 nan 8.300 nan 0.000 0.553 216 V N 0.619 120.449 119.914 -0.141 0.000 2.231 216 V HA -0.400 3.708 4.120 -0.020 0.000 0.250 216 V C 2.454 178.202 176.094 -0.577 0.000 1.058 216 V CA 2.501 64.630 62.300 -0.284 0.000 1.022 216 V CB -0.898 30.851 31.823 -0.124 0.000 0.640 216 V HN 0.463 nan 8.190 nan 0.000 0.445 217 E N -0.315 119.539 120.200 -0.577 0.000 2.153 217 E HA -0.242 4.096 4.350 -0.020 0.000 0.194 217 E C 2.097 178.127 176.600 -0.951 0.000 0.988 217 E CA 1.266 57.272 56.400 -0.657 0.000 0.811 217 E CB -0.114 29.346 29.700 -0.400 0.000 0.746 217 E HN 0.471 nan 8.360 nan 0.000 0.466 218 L N 0.329 120.735 121.223 -1.361 0.000 2.109 218 L HA 0.091 4.419 4.340 -0.020 0.000 0.207 218 L C 2.180 178.501 176.870 -0.915 0.000 1.086 218 L CA 2.224 56.310 54.840 -1.256 0.000 0.760 218 L CB -0.869 40.547 42.059 -1.071 0.000 0.910 218 L HN 0.178 nan 8.230 nan 0.000 0.437 219 G N -1.357 106.695 108.800 -1.247 0.000 2.440 219 G HA2 -0.333 3.615 3.960 -0.020 0.000 0.218 219 G HA3 -0.333 3.615 3.960 -0.020 0.000 0.218 219 G C 1.379 176.049 174.900 -0.382 0.000 1.154 219 G CA 1.122 45.747 45.100 -0.793 0.000 0.767 219 G HN 0.463 nan 8.290 nan 0.000 0.552 220 Y N 1.232 121.172 120.300 -0.601 0.000 2.242 220 Y HA 0.075 4.612 4.550 -0.021 0.000 0.291 220 Y C 3.105 178.799 175.900 -0.343 0.000 1.137 220 Y CA 0.683 58.516 58.100 -0.446 0.000 1.181 220 Y CB -0.448 37.734 38.460 -0.462 0.000 0.989 220 Y HN 0.268 nan 8.280 nan 0.000 0.527 221 A N 0.097 122.802 122.820 -0.193 0.000 1.930 221 A HA -0.173 4.135 4.320 -0.020 0.000 0.217 221 A C 2.251 179.765 177.584 -0.116 0.000 1.175 221 A CA 1.384 53.336 52.037 -0.141 0.000 0.627 221 A CB -0.522 18.408 19.000 -0.115 0.000 0.815 221 A HN 0.383 nan 8.150 nan 0.000 0.443 222 R N -0.682 119.733 120.500 -0.141 0.000 2.159 222 R HA -0.019 4.309 4.340 -0.020 0.000 0.237 222 R C 1.222 177.473 176.300 -0.082 0.000 1.131 222 R CA 1.173 57.226 56.100 -0.077 0.000 0.982 222 R CB -0.358 29.911 30.300 -0.051 0.000 0.868 222 R HN 0.492 nan 8.270 nan 0.000 0.453 223 L N -0.487 120.658 121.223 -0.129 0.000 2.592 223 L HA 0.211 4.539 4.340 -0.020 0.000 0.227 223 L C 0.958 177.743 176.870 -0.143 0.000 1.127 223 L CA 0.118 54.868 54.840 -0.150 0.000 0.884 223 L CB 0.354 42.295 42.059 -0.196 0.000 1.065 223 L HN 0.355 nan 8.230 nan 0.000 0.457 224 G N 1.213 109.942 108.800 -0.118 0.000 2.225 224 G HA2 -0.332 3.616 3.960 -0.020 0.000 0.267 224 G HA3 -0.332 3.616 3.960 -0.020 0.000 0.267 224 G C 0.266 175.089 174.900 -0.129 0.000 1.024 224 G CA -0.074 44.968 45.100 -0.096 0.000 0.784 224 G HN 0.421 nan 8.290 nan 0.000 0.507 225 R N 0.537 120.911 120.500 -0.211 0.000 2.309 225 R HA 0.365 4.693 4.340 -0.020 0.000 0.331 225 R C 1.765 177.919 176.300 -0.242 0.000 1.116 225 R CA 0.599 56.488 56.100 -0.351 0.000 0.970 225 R CB 0.216 30.151 30.300 -0.609 0.000 1.024 225 R HN 0.429 nan 8.270 nan 0.000 0.472 226 T N -2.769 111.698 114.554 -0.145 0.000 3.014 226 T HA -0.025 4.313 4.350 -0.020 0.000 0.250 226 T C 0.750 175.426 174.700 -0.041 0.000 1.060 226 T CA 0.186 62.241 62.100 -0.076 0.000 1.040 226 T CB 0.204 69.057 68.868 -0.026 0.000 0.971 226 T HN 0.507 nan 8.240 nan 0.000 0.497 227 D N 0.371 120.773 120.400 0.003 0.000 2.501 227 D HA 0.204 4.832 4.640 -0.020 0.000 0.224 227 D C -0.018 176.368 176.300 0.144 0.000 1.202 227 D CA -0.820 53.238 54.000 0.096 0.000 0.829 227 D CB -0.455 40.457 40.800 0.187 0.000 1.023 227 D HN 0.708 nan 8.370 nan 0.000 0.499 228 Y N -1.433 118.824 120.300 -0.071 0.000 2.604 228 Y HA 0.614 5.152 4.550 -0.021 0.000 0.331 228 Y C -1.502 174.344 175.900 -0.090 0.000 1.158 228 Y CA -1.554 56.405 58.100 -0.235 0.000 1.056 228 Y CB 0.433 38.589 38.460 -0.508 0.000 1.330 228 Y HN -0.096 nan 8.280 nan 0.000 0.457 229 N N 0.597 119.319 118.700 0.036 0.000 3.038 229 N HA 0.682 5.411 4.740 -0.020 0.000 0.307 229 N C 0.296 175.817 175.510 0.018 0.000 1.441 229 N CA -0.545 52.461 53.050 -0.073 0.000 0.772 229 N CB 0.949 39.327 38.487 -0.182 0.000 1.651 229 N HN 0.905 nan 8.380 nan 0.000 0.593 230 A N -0.508 122.115 122.820 -0.328 0.000 1.972 230 A HA -0.117 4.191 4.320 -0.020 0.000 0.219 230 A C 1.540 179.108 177.584 -0.026 0.000 1.169 230 A CA 1.515 53.474 52.037 -0.130 0.000 0.635 230 A CB -0.892 17.937 19.000 -0.285 0.000 0.810 230 A HN 0.725 nan 8.150 nan 0.000 0.446 231 E N -0.298 119.870 120.200 -0.053 0.000 2.072 231 E HA -0.124 4.214 4.350 -0.020 0.000 0.191 231 E C 2.008 178.639 176.600 0.051 0.000 0.985 231 E CA 1.482 57.876 56.400 -0.010 0.000 0.801 231 E CB -0.431 29.252 29.700 -0.028 0.000 0.750 231 E HN 0.683 nan 8.360 nan 0.000 0.452 232 M N -0.300 119.324 119.600 0.041 0.000 2.175 232 M HA -0.135 4.333 4.480 -0.020 0.000 0.264 232 M C 2.102 178.592 176.300 0.316 0.000 1.063 232 M CA 0.901 56.245 55.300 0.074 0.000 1.119 232 M CB -0.116 32.334 32.600 -0.250 0.000 1.377 232 M HN -0.006 nan 8.290 nan 0.000 0.415 233 V N 0.326 120.442 119.914 0.336 0.000 2.343 233 V HA -0.255 3.853 4.120 -0.020 0.000 0.247 233 V C 2.609 178.902 176.094 0.332 0.000 1.051 233 V CA 2.014 64.576 62.300 0.437 0.000 1.036 233 V CB -1.133 30.947 31.823 0.429 0.000 0.654 233 V HN 0.522 nan 8.190 nan 0.000 0.451 234 A N -0.249 122.676 122.820 0.175 0.000 1.902 234 A HA -0.264 4.044 4.320 -0.020 0.000 0.217 234 A C 2.340 180.024 177.584 0.166 0.000 1.181 234 A CA 2.125 54.232 52.037 0.117 0.000 0.623 234 A CB -0.494 18.527 19.000 0.036 0.000 0.818 234 A HN 0.528 nan 8.150 nan 0.000 0.443 235 K N -1.583 118.931 120.400 0.190 0.000 2.147 235 K HA -0.162 4.146 4.320 -0.020 0.000 0.205 235 K C 1.735 178.477 176.600 0.237 0.000 1.049 235 K CA 1.578 57.977 56.287 0.186 0.000 0.936 235 K CB -0.297 32.317 32.500 0.189 0.000 0.722 235 K HN 0.437 nan 8.250 nan 0.000 0.446 236 F N 1.680 121.733 119.950 0.173 0.000 2.163 236 F HA -0.059 4.448 4.527 -0.032 0.000 0.297 236 F C 2.028 177.888 175.800 0.100 0.000 1.094 236 F CA 1.198 59.276 58.000 0.130 0.000 1.290 236 F CB -0.009 39.050 39.000 0.099 0.000 1.017 236 F HN -0.083 nan 8.300 nan 0.000 0.483 237 R N 0.135 120.730 120.500 0.158 0.000 2.105 237 R HA -0.193 4.135 4.340 -0.020 0.000 0.239 237 R C 2.159 178.492 176.300 0.055 0.000 1.135 237 R CA 1.572 57.708 56.100 0.060 0.000 0.967 237 R CB -0.463 29.942 30.300 0.175 0.000 0.861 237 R HN 0.139 nan 8.270 nan 0.000 0.442 238 K N 1.346 121.782 120.400 0.060 0.000 2.097 238 K HA -0.132 4.176 4.320 -0.020 0.000 0.205 238 K C 1.938 178.513 176.600 -0.041 0.000 1.050 238 K CA 1.483 57.786 56.287 0.025 0.000 0.938 238 K CB 0.051 32.568 32.500 0.028 0.000 0.718 238 K HN 0.184 nan 8.250 nan 0.000 0.442 239 Q N -0.568 119.195 119.800 -0.062 0.000 2.119 239 Q HA -0.074 4.254 4.340 -0.020 0.000 0.201 239 Q C 1.957 177.905 176.000 -0.086 0.000 0.972 239 Q CA 1.409 57.189 55.803 -0.038 0.000 0.847 239 Q CB 0.080 28.824 28.738 0.010 0.000 0.903 239 Q HN 0.102 nan 8.270 nan 0.000 0.433 240 V N 1.179 120.955 119.914 -0.230 0.000 2.427 240 V HA -0.251 3.857 4.120 -0.020 0.000 0.248 240 V C 2.176 178.262 176.094 -0.013 0.000 1.051 240 V CA 1.964 64.160 62.300 -0.173 0.000 1.048 240 V CB -0.506 31.145 31.823 -0.286 0.000 0.666 240 V HN 0.414 nan 8.190 nan 0.000 0.456 241 E N 0.481 120.715 120.200 0.056 0.000 2.077 241 E HA -0.290 4.048 4.350 -0.020 0.000 0.193 241 E C 2.300 178.849 176.600 -0.085 0.000 0.989 241 E CA 1.701 58.125 56.400 0.041 0.000 0.800 241 E CB -0.059 29.618 29.700 -0.038 0.000 0.746 241 E HN 0.598 nan 8.360 nan 0.000 0.452 242 K N -0.594 119.704 120.400 -0.169 0.000 2.007 242 K HA -0.137 4.171 4.320 -0.020 0.000 0.206 242 K C 2.084 178.498 176.600 -0.311 0.000 1.047 242 K CA 1.408 57.513 56.287 -0.305 0.000 0.937 242 K CB -0.051 32.149 32.500 -0.501 0.000 0.718 242 K HN 0.272 nan 8.250 nan 0.000 0.438 243 H N -0.405 118.639 119.070 -0.043 0.000 2.497 243 H HA 0.096 4.639 4.556 -0.022 0.000 0.282 243 H C 1.999 177.305 175.328 -0.037 0.000 1.003 243 H CA 1.030 57.054 56.048 -0.040 0.000 1.307 243 H CB 0.403 30.138 29.762 -0.045 0.000 1.437 243 H HN 0.242 nan 8.280 nan 0.000 0.544 244 I N -0.404 120.205 120.570 0.065 0.000 3.039 244 I HA -0.089 4.069 4.170 -0.020 0.000 0.270 244 I C 2.356 178.489 176.117 0.026 0.000 1.150 244 I CA 0.209 61.532 61.300 0.039 0.000 1.448 244 I CB 0.026 38.046 38.000 0.032 0.000 1.197 244 I HN -0.109 nan 8.210 nan 0.000 0.450 245 V N 2.447 122.377 119.914 0.026 0.000 2.278 245 V HA -0.203 3.905 4.120 -0.020 0.000 0.251 245 V C -0.352 175.740 176.094 -0.004 0.000 1.062 245 V CA 2.456 64.769 62.300 0.022 0.000 1.038 245 V CB -1.875 29.955 31.823 0.012 0.000 0.646 245 V HN 0.295 nan 8.190 nan 0.000 0.447 246 P HA -0.113 nan 4.420 nan 0.000 0.218 246 P C 1.744 179.039 177.300 -0.008 0.000 1.148 246 P CA 1.477 64.566 63.100 -0.019 0.000 0.822 246 P CB -0.046 31.640 31.700 -0.024 0.000 0.784 247 I N -0.901 119.669 120.570 -0.000 0.000 2.353 247 I HA -0.181 3.977 4.170 -0.020 0.000 0.248 247 I C 2.296 178.412 176.117 -0.001 0.000 1.119 247 I CA 1.222 62.522 61.300 -0.001 0.000 1.417 247 I CB -0.775 37.223 38.000 -0.004 0.000 1.078 247 I HN -0.087 nan 8.210 nan 0.000 0.421 248 A N 0.588 123.410 122.820 0.003 0.000 1.933 248 A HA -0.130 4.178 4.320 -0.020 0.000 0.218 248 A C 2.436 180.019 177.584 -0.002 0.000 1.175 248 A CA 1.500 53.541 52.037 0.006 0.000 0.628 248 A CB -0.868 18.145 19.000 0.021 0.000 0.814 248 A HN 0.230 nan 8.150 nan 0.000 0.444 249 V N 0.134 120.043 119.914 -0.008 0.000 2.343 249 V HA -0.271 3.837 4.120 -0.020 0.000 0.247 249 V C 2.450 178.536 176.094 -0.014 0.000 1.051 249 V CA 2.363 64.652 62.300 -0.019 0.000 1.036 249 V CB -0.626 31.181 31.823 -0.027 0.000 0.654 249 V HN 0.547 nan 8.190 nan 0.000 0.451 250 K N -0.389 120.007 120.400 -0.007 0.000 2.097 250 K HA -0.076 4.232 4.320 -0.020 0.000 0.205 250 K C 2.120 178.726 176.600 0.011 0.000 1.050 250 K CA 1.185 57.472 56.287 0.001 0.000 0.938 250 K CB -0.238 32.264 32.500 0.004 0.000 0.718 250 K HN 0.348 nan 8.250 nan 0.000 0.442 251 L N 0.646 121.875 121.223 0.010 0.000 2.093 251 L HA -0.155 4.173 4.340 -0.020 0.000 0.208 251 L C 2.463 179.342 176.870 0.016 0.000 1.085 251 L CA 0.904 55.755 54.840 0.020 0.000 0.755 251 L CB -0.163 41.895 42.059 -0.003 0.000 0.904 251 L HN 0.144 nan 8.230 nan 0.000 0.435 252 R N -0.129 120.371 120.500 0.000 0.000 2.090 252 R HA -0.158 4.170 4.340 -0.020 0.000 0.228 252 R C 2.048 178.343 176.300 -0.008 0.000 1.110 252 R CA 1.070 57.165 56.100 -0.009 0.000 0.973 252 R CB -0.421 29.865 30.300 -0.024 0.000 0.869 252 R HN 0.303 nan 8.270 nan 0.000 0.440 253 E N 1.167 121.363 120.200 -0.006 0.000 2.150 253 E HA -0.153 4.185 4.350 -0.020 0.000 0.193 253 E C 1.967 178.571 176.600 0.006 0.000 0.985 253 E CA 1.258 57.654 56.400 -0.006 0.000 0.814 253 E CB -0.133 29.562 29.700 -0.008 0.000 0.752 253 E HN 0.180 nan 8.360 nan 0.000 0.466 254 R N 0.025 120.536 120.500 0.019 0.000 2.092 254 R HA -0.127 4.201 4.340 -0.020 0.000 0.231 254 R C 2.455 178.774 176.300 0.031 0.000 1.119 254 R CA 1.615 57.735 56.100 0.034 0.000 0.970 254 R CB -0.217 30.122 30.300 0.066 0.000 0.864 254 R HN 0.359 nan 8.270 nan 0.000 0.440 255 Q N 0.435 120.250 119.800 0.026 0.000 2.079 255 Q HA -0.205 4.123 4.340 -0.020 0.000 0.200 255 Q C 2.235 178.238 176.000 0.006 0.000 0.974 255 Q CA 1.422 57.227 55.803 0.003 0.000 0.840 255 Q CB -0.114 28.618 28.738 -0.010 0.000 0.898 255 Q HN 0.264 nan 8.270 nan 0.000 0.430 256 R N 0.502 121.007 120.500 0.007 0.000 2.083 256 R HA -0.220 4.108 4.340 -0.020 0.000 0.237 256 R C 2.120 178.432 176.300 0.019 0.000 1.137 256 R CA 1.957 58.063 56.100 0.010 0.000 0.951 256 R CB -0.276 30.020 30.300 -0.006 0.000 0.851 256 R HN 0.398 nan 8.270 nan 0.000 0.434 257 E N 0.166 120.375 120.200 0.014 0.000 2.077 257 E HA -0.249 4.089 4.350 -0.020 0.000 0.193 257 E C 2.213 178.827 176.600 0.023 0.000 0.989 257 E CA 1.220 57.630 56.400 0.016 0.000 0.800 257 E CB -0.048 29.658 29.700 0.010 0.000 0.746 257 E HN 0.272 nan 8.360 nan 0.000 0.452 258 R N 0.712 121.224 120.500 0.020 0.000 2.073 258 R HA -0.136 4.192 4.340 -0.020 0.000 0.234 258 R C 2.555 178.886 176.300 0.051 0.000 1.134 258 R CA 1.867 57.982 56.100 0.024 0.000 0.952 258 R CB -0.431 29.871 30.300 0.003 0.000 0.850 258 R HN 0.421 nan 8.270 nan 0.000 0.433 259 I N -3.199 117.411 120.570 0.066 0.000 3.428 259 I HA 0.301 4.459 4.170 -0.020 0.000 0.286 259 I C 0.976 177.167 176.117 0.123 0.000 1.287 259 I CA 0.805 62.188 61.300 0.139 0.000 1.396 259 I CB 0.295 38.439 38.000 0.239 0.000 1.062 259 I HN 0.342 nan 8.210 nan 0.000 0.471 260 G N 1.976 110.821 108.800 0.075 0.000 2.143 260 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.249 260 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.249 260 G C 0.305 175.233 174.900 0.046 0.000 0.981 260 G CA 0.254 45.387 45.100 0.056 0.000 0.665 260 G HN 0.757 nan 8.290 nan 0.000 0.528 261 V N -2.106 117.835 119.914 0.045 0.000 2.785 261 V HA 0.695 4.803 4.120 -0.020 0.000 0.300 261 V C 1.503 177.605 176.094 0.013 0.000 1.062 261 V CA 0.536 62.853 62.300 0.030 0.000 1.029 261 V CB 1.798 33.637 31.823 0.027 0.000 1.024 261 V HN 0.342 nan 8.190 nan 0.000 0.477 262 E N 2.003 122.209 120.200 0.010 0.000 2.077 262 E HA -0.081 4.257 4.350 -0.020 0.000 0.193 262 E C 0.305 176.898 176.600 -0.011 0.000 0.989 262 E CA 1.167 57.569 56.400 0.002 0.000 0.800 262 E CB 0.233 29.937 29.700 0.006 0.000 0.746 262 E HN 0.781 nan 8.360 nan 0.000 0.452 263 K N 0.536 120.923 120.400 -0.023 0.000 2.482 263 K HA 0.266 4.574 4.320 -0.020 0.000 0.251 263 K C -1.447 175.106 176.600 -0.078 0.000 0.936 263 K CA -0.809 55.450 56.287 -0.047 0.000 0.791 263 K CB 2.100 34.570 32.500 -0.050 0.000 1.213 263 K HN -0.045 nan 8.250 nan 0.000 0.428 264 L N 4.115 125.289 121.223 -0.082 0.000 2.433 264 L HA 0.170 4.498 4.340 -0.020 0.000 0.284 264 L C -0.491 176.276 176.870 -0.172 0.000 1.120 264 L CA 0.502 55.279 54.840 -0.104 0.000 0.879 264 L CB -0.238 41.780 42.059 -0.069 0.000 1.232 264 L HN 0.440 nan 8.230 nan 0.000 0.454 265 K N 3.461 123.685 120.400 -0.293 0.000 2.148 265 K HA 0.158 4.466 4.320 -0.020 0.000 0.239 265 K C 0.796 177.186 176.600 -0.350 0.000 1.018 265 K CA -0.054 55.992 56.287 -0.401 0.000 0.923 265 K CB 0.594 32.606 32.500 -0.814 0.000 1.117 265 K HN 0.586 nan 8.250 nan 0.000 0.477 266 Y N -0.346 119.755 120.300 -0.332 0.000 2.256 266 Y HA -0.277 4.259 4.550 -0.023 0.000 0.288 266 Y C 1.554 177.459 175.900 0.009 0.000 1.155 266 Y CA 0.905 58.916 58.100 -0.149 0.000 1.203 266 Y CB -0.718 37.746 38.460 0.007 0.000 0.980 266 Y HN 0.635 nan 8.280 nan 0.000 0.530 267 Y N -0.690 119.233 120.300 -0.628 0.000 2.502 267 Y HA 0.263 4.802 4.550 -0.018 0.000 0.295 267 Y C 0.509 176.327 175.900 -0.138 0.000 1.193 267 Y CA -0.491 57.362 58.100 -0.413 0.000 1.295 267 Y CB -0.584 37.554 38.460 -0.538 0.000 1.059 267 Y HN 0.155 nan 8.280 nan 0.000 0.514 268 D N 0.438 120.781 120.400 -0.095 0.000 2.449 268 D HA -0.023 4.605 4.640 -0.020 0.000 0.210 268 D C 1.304 177.657 176.300 0.087 0.000 1.094 268 D CA 0.261 54.281 54.000 0.032 0.000 0.846 268 D CB 0.176 40.946 40.800 -0.049 0.000 1.003 268 D HN 0.562 nan 8.370 nan 0.000 0.504 269 E N 1.243 121.473 120.200 0.050 0.000 2.153 269 E HA -0.102 4.236 4.350 -0.020 0.000 0.194 269 E C 1.588 178.253 176.600 0.109 0.000 0.988 269 E CA 0.880 57.319 56.400 0.065 0.000 0.811 269 E CB 0.101 29.831 29.700 0.049 0.000 0.746 269 E HN 0.112 nan 8.360 nan 0.000 0.466 270 A N 0.495 123.406 122.820 0.151 0.000 2.275 270 A HA 0.065 4.374 4.320 -0.020 0.000 0.212 270 A C 0.223 177.904 177.584 0.162 0.000 1.201 270 A CA -0.279 51.849 52.037 0.151 0.000 0.843 270 A CB -0.096 18.999 19.000 0.158 0.000 0.873 270 A HN 0.159 nan 8.150 nan 0.000 0.492 271 F N 0.504 120.465 119.950 0.019 0.000 2.308 271 F HA 0.428 4.941 4.527 -0.023 0.000 0.370 271 F C 0.725 176.502 175.800 -0.039 0.000 1.100 271 F CA -0.642 57.364 58.000 0.010 0.000 1.108 271 F CB 1.362 40.383 39.000 0.034 0.000 1.293 271 F HN -0.113 nan 8.300 nan 0.000 0.478 272 V N 5.215 124.853 119.914 -0.460 0.000 2.992 272 V HA 0.084 4.192 4.120 -0.020 0.000 0.250 272 V C -0.198 175.340 176.094 -0.926 0.000 1.090 272 V CA 0.726 62.667 62.300 -0.599 0.000 1.101 272 V CB -0.644 30.826 31.823 -0.587 0.000 0.743 272 V HN 0.437 nan 8.190 nan 0.000 0.468 273 F N -0.056 119.598 119.950 -0.493 0.000 2.569 273 F HA 0.479 4.997 4.527 -0.015 0.000 0.312 273 F C -1.754 173.795 175.800 -0.419 0.000 1.109 273 F CA -2.229 55.573 58.000 -0.331 0.000 0.919 273 F CB 1.599 40.469 39.000 -0.216 0.000 1.211 273 F HN -0.221 nan 8.300 nan 0.000 0.446 274 P HA -0.135 nan 4.420 nan 0.000 0.221 274 P C 1.006 178.429 177.300 0.204 0.000 1.145 274 P CA 1.543 64.778 63.100 0.226 0.000 0.795 274 P CB -0.191 31.618 31.700 0.182 0.000 0.775 275 T N -4.099 110.519 114.554 0.107 0.000 3.169 275 T HA 0.433 4.771 4.350 -0.020 0.000 0.250 275 T C 0.921 175.658 174.700 0.061 0.000 1.111 275 T CA 0.118 62.260 62.100 0.071 0.000 1.010 275 T CB -0.745 68.124 68.868 0.002 0.000 0.984 275 T HN 0.357 nan 8.240 nan 0.000 0.537 276 G N 1.268 110.095 108.800 0.044 0.000 2.675 276 G HA2 -0.097 3.851 3.960 -0.020 0.000 0.686 276 G HA3 -0.097 3.851 3.960 -0.020 0.000 0.686 276 G C -1.025 173.855 174.900 -0.032 0.000 1.215 276 G CA -1.156 43.963 45.100 0.032 0.000 0.777 276 G HN 0.382 nan 8.290 nan 0.000 0.638 277 N N 1.939 120.614 118.700 -0.042 0.000 2.482 277 N HA 0.479 5.207 4.740 -0.020 0.000 0.260 277 N C -1.838 173.681 175.510 0.014 0.000 1.236 277 N CA -0.866 52.188 53.050 0.005 0.000 0.938 277 N CB 0.703 39.148 38.487 -0.070 0.000 1.128 277 N HN 0.521 nan 8.380 nan 0.000 0.448 278 P HA 0.089 nan 4.420 nan 0.000 0.268 278 P C -0.606 176.803 177.300 0.182 0.000 1.204 278 P CA 0.251 63.357 63.100 0.010 0.000 0.768 278 P CB 0.619 32.201 31.700 -0.197 0.000 0.842 279 M N 3.366 123.150 119.600 0.307 0.000 2.464 279 M HA 0.402 4.870 4.480 -0.020 0.000 0.308 279 M C -2.646 173.750 176.300 0.161 0.000 1.127 279 M CA -2.643 52.802 55.300 0.241 0.000 0.913 279 M CB 1.928 34.565 32.600 0.063 0.000 1.689 279 M HN 0.028 nan 8.290 nan 0.000 0.445 280 P HA 0.060 nan 4.420 nan 0.000 0.268 280 P C -0.086 177.058 177.300 -0.261 0.000 1.205 280 P CA -0.058 62.852 63.100 -0.317 0.000 0.771 280 P CB 0.492 32.038 31.700 -0.257 0.000 0.858 281 K N 1.918 122.084 120.400 -0.390 0.000 2.862 281 K HA 0.428 4.736 4.320 -0.020 0.000 0.229 281 K C 0.675 176.382 176.600 -1.489 0.000 1.107 281 K CA 0.001 55.874 56.287 -0.691 0.000 1.222 281 K CB -0.214 32.034 32.500 -0.419 0.000 1.067 281 K HN 0.701 nan 8.250 nan 0.000 0.464 282 G N 0.757 108.826 108.800 -1.218 0.000 2.451 282 G HA2 0.197 4.145 3.960 -0.020 0.000 0.292 282 G HA3 0.197 4.145 3.960 -0.020 0.000 0.292 282 G C -1.543 173.217 174.900 -0.232 0.000 1.427 282 G CA -0.851 43.602 45.100 -1.078 0.000 0.792 282 G HN 0.128 nan 8.290 nan 0.000 0.498 283 D N -0.301 120.073 120.400 -0.042 0.000 2.414 283 D HA 0.525 5.153 4.640 -0.020 0.000 0.259 283 D C 1.794 178.236 176.300 0.236 0.000 1.269 283 D CA 0.316 54.364 54.000 0.081 0.000 1.028 283 D CB 0.406 41.238 40.800 0.053 0.000 1.093 283 D HN 0.739 nan 8.370 nan 0.000 0.545 284 A N 0.102 123.059 122.820 0.227 0.000 1.917 284 A HA -0.307 4.001 4.320 -0.020 0.000 0.219 284 A C 1.922 179.655 177.584 0.249 0.000 1.182 284 A CA 2.111 54.336 52.037 0.312 0.000 0.633 284 A CB -1.374 17.748 19.000 0.204 0.000 0.819 284 A HN 0.723 nan 8.150 nan 0.000 0.448 285 N N -2.078 116.728 118.700 0.177 0.000 2.120 285 N HA -0.210 4.518 4.740 -0.020 0.000 0.188 285 N C 1.554 177.181 175.510 0.196 0.000 1.024 285 N CA 1.423 54.557 53.050 0.140 0.000 0.852 285 N CB -0.255 38.289 38.487 0.095 0.000 1.003 285 N HN 0.779 nan 8.380 nan 0.000 0.424 286 W N 1.977 123.302 121.300 0.042 0.000 2.358 286 W HA -0.010 4.637 4.660 -0.021 0.000 0.303 286 W C 1.651 178.211 176.519 0.068 0.000 1.208 286 W CA 0.969 58.330 57.345 0.028 0.000 1.274 286 W CB -0.200 29.260 29.460 0.001 0.000 1.138 286 W HN -0.043 nan 8.180 nan 0.000 0.515 287 I N 0.380 121.171 120.570 0.368 0.000 2.226 287 I HA -0.335 3.824 4.170 -0.020 0.000 0.245 287 I C 2.295 178.538 176.117 0.209 0.000 1.100 287 I CA 1.504 62.967 61.300 0.271 0.000 1.374 287 I CB -0.578 37.624 38.000 0.336 0.000 1.057 287 I HN -0.016 nan 8.210 nan 0.000 0.413 288 I N 0.517 121.216 120.570 0.214 0.000 2.226 288 I HA -0.279 3.879 4.170 -0.020 0.000 0.245 288 I C 2.594 178.815 176.117 0.174 0.000 1.100 288 I CA 1.295 62.741 61.300 0.244 0.000 1.374 288 I CB -0.300 37.792 38.000 0.152 0.000 1.057 288 I HN 0.223 nan 8.210 nan 0.000 0.413 289 E N 1.551 121.755 120.200 0.007 0.000 2.106 289 E HA -0.210 4.128 4.350 -0.020 0.000 0.192 289 E C 1.699 178.168 176.600 -0.218 0.000 0.984 289 E CA 1.712 58.061 56.400 -0.085 0.000 0.806 289 E CB -0.239 29.381 29.700 -0.134 0.000 0.750 289 E HN 0.446 nan 8.360 nan 0.000 0.458 290 N N -0.821 117.637 118.700 -0.404 0.000 2.331 290 N HA -0.001 4.727 4.740 -0.020 0.000 0.180 290 N C 1.620 176.848 175.510 -0.470 0.000 1.019 290 N CA 0.918 53.585 53.050 -0.637 0.000 0.881 290 N CB -0.172 37.604 38.487 -1.185 0.000 0.972 290 N HN 0.291 nan 8.380 nan 0.000 0.435 291 G N 1.065 109.786 108.800 -0.131 0.000 2.408 291 G HA2 -0.269 3.679 3.960 -0.020 0.000 0.217 291 G HA3 -0.269 3.679 3.960 -0.020 0.000 0.217 291 G C 1.382 175.981 174.900 -0.502 0.000 1.150 291 G CA 0.573 45.502 45.100 -0.284 0.000 0.776 291 G HN 0.244 nan 8.290 nan 0.000 0.542 292 K N 0.699 121.063 120.400 -0.060 0.000 2.026 292 K HA -0.083 4.225 4.320 -0.020 0.000 0.208 292 K C 2.388 178.921 176.600 -0.111 0.000 1.048 292 K CA 1.573 57.929 56.287 0.114 0.000 0.929 292 K CB -0.244 32.362 32.500 0.176 0.000 0.713 292 K HN 0.274 nan 8.250 nan 0.000 0.439 293 K N 0.715 120.990 120.400 -0.208 0.000 2.057 293 K HA -0.184 4.124 4.320 -0.020 0.000 0.207 293 K C 2.287 178.660 176.600 -0.378 0.000 1.049 293 K CA 1.664 57.804 56.287 -0.246 0.000 0.931 293 K CB -0.149 32.192 32.500 -0.265 0.000 0.714 293 K HN 0.251 nan 8.250 nan 0.000 0.440 294 M N -0.309 118.948 119.600 -0.572 0.000 2.067 294 M HA -0.194 4.274 4.480 -0.020 0.000 0.260 294 M C 1.481 177.152 176.300 -1.049 0.000 1.069 294 M CA 1.667 56.370 55.300 -0.996 0.000 1.117 294 M CB -0.167 31.855 32.600 -0.962 0.000 1.334 294 M HN 0.124 nan 8.290 nan 0.000 0.407 295 Y N 1.163 121.078 120.300 -0.641 0.000 2.421 295 Y HA -0.101 4.437 4.550 -0.021 0.000 0.292 295 Y C 2.196 177.880 175.900 -0.360 0.000 1.136 295 Y CA 1.314 59.102 58.100 -0.521 0.000 1.255 295 Y CB -0.515 37.714 38.460 -0.385 0.000 0.991 295 Y HN 0.438 nan 8.280 nan 0.000 0.552 296 E N -0.351 119.761 120.200 -0.147 0.000 2.158 296 E HA -0.144 4.194 4.350 -0.020 0.000 0.191 296 E C 1.735 178.255 176.600 -0.133 0.000 0.982 296 E CA 0.812 57.161 56.400 -0.085 0.000 0.823 296 E CB -0.018 29.653 29.700 -0.049 0.000 0.766 296 E HN 0.584 nan 8.360 nan 0.000 0.468 297 E N 0.780 120.840 120.200 -0.234 0.000 2.158 297 E HA -0.074 4.264 4.350 -0.020 0.000 0.191 297 E C 2.135 178.633 176.600 -0.170 0.000 0.982 297 E CA 0.117 56.435 56.400 -0.137 0.000 0.823 297 E CB 0.128 29.822 29.700 -0.009 0.000 0.766 297 E HN 0.157 nan 8.360 nan 0.000 0.468 298 L N 0.567 121.482 121.223 -0.515 0.000 1.994 298 L HA -0.112 4.216 4.340 -0.020 0.000 0.208 298 L C 0.632 177.275 176.870 -0.379 0.000 1.071 298 L CA 1.130 55.633 54.840 -0.561 0.000 0.745 298 L CB 0.229 41.751 42.059 -0.894 0.000 0.892 298 L HN 0.091 nan 8.230 nan 0.000 0.431 299 S N -4.401 111.124 115.700 -0.292 0.000 2.578 299 S HA 0.354 4.812 4.470 -0.020 0.000 0.272 299 S C -2.398 172.208 174.600 0.010 0.000 1.145 299 S CA -0.999 57.125 58.200 -0.127 0.000 0.835 299 S CB 1.180 64.292 63.200 -0.146 0.000 1.104 299 S HN -0.198 nan 8.310 nan 0.000 0.458 300 P HA -0.034 nan 4.420 nan 0.000 0.216 300 P C 0.962 178.370 177.300 0.181 0.000 1.150 300 P CA 1.404 64.574 63.100 0.117 0.000 0.837 300 P CB 0.040 31.814 31.700 0.124 0.000 0.786 301 E N -0.834 119.523 120.200 0.261 0.000 2.051 301 E HA -0.148 4.190 4.350 -0.020 0.000 0.192 301 E C 2.021 178.894 176.600 0.454 0.000 0.991 301 E CA 2.043 58.685 56.400 0.404 0.000 0.799 301 E CB -1.505 28.530 29.700 0.558 0.000 0.748 301 E HN 0.370 nan 8.360 nan 0.000 0.449 302 T N -2.263 112.425 114.554 0.223 0.000 2.995 302 T HA 0.003 4.341 4.350 -0.020 0.000 0.269 302 T C 2.023 176.826 174.700 0.171 0.000 1.091 302 T CA 0.846 62.962 62.100 0.027 0.000 1.128 302 T CB -0.460 68.200 68.868 -0.348 0.000 0.891 302 T HN 0.203 nan 8.240 nan 0.000 0.492 303 G N 1.326 110.214 108.800 0.145 0.000 2.404 303 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.215 303 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.215 303 G C 1.429 176.424 174.900 0.159 0.000 1.174 303 G CA 0.770 45.950 45.100 0.133 0.000 0.780 303 G HN 0.625 nan 8.290 nan 0.000 0.537 304 E N -0.282 120.033 120.200 0.192 0.000 2.051 304 E HA -0.159 4.179 4.350 -0.020 0.000 0.192 304 E C 2.120 178.804 176.600 0.139 0.000 0.991 304 E CA 0.992 57.511 56.400 0.199 0.000 0.799 304 E CB -0.308 29.551 29.700 0.264 0.000 0.748 304 E HN 0.360 nan 8.360 nan 0.000 0.449 305 F N 0.801 120.724 119.950 -0.046 0.000 2.043 305 F HA -0.248 4.267 4.527 -0.020 0.000 0.297 305 F C 1.995 177.709 175.800 -0.144 0.000 1.121 305 F CA 1.749 59.494 58.000 -0.425 0.000 1.199 305 F CB -0.829 38.086 39.000 -0.141 0.000 0.968 305 F HN 0.078 nan 8.300 nan 0.000 0.478 306 F N 1.512 121.050 119.950 -0.687 0.000 2.171 306 F HA -0.065 4.450 4.527 -0.021 0.000 0.300 306 F C 2.549 178.143 175.800 -0.343 0.000 1.090 306 F CA 1.633 59.210 58.000 -0.705 0.000 1.293 306 F CB -0.534 38.308 39.000 -0.264 0.000 1.013 306 F HN -0.085 nan 8.300 nan 0.000 0.486 307 R N -1.577 118.869 120.500 -0.090 0.000 2.096 307 R HA -0.235 4.093 4.340 -0.020 0.000 0.235 307 R C 2.139 178.370 176.300 -0.116 0.000 1.127 307 R CA 1.724 57.773 56.100 -0.085 0.000 0.968 307 R CB -0.978 29.334 30.300 0.019 0.000 0.861 307 R HN 0.386 nan 8.270 nan 0.000 0.440 308 Y N 1.122 121.310 120.300 -0.186 0.000 2.181 308 Y HA -0.221 4.317 4.550 -0.020 0.000 0.288 308 Y C 2.270 178.121 175.900 -0.082 0.000 1.146 308 Y CA 1.505 59.585 58.100 -0.034 0.000 1.164 308 Y CB 0.029 38.505 38.460 0.027 0.000 0.982 308 Y HN -0.088 nan 8.280 nan 0.000 0.515 309 M N -0.323 119.128 119.600 -0.248 0.000 2.159 309 M HA -0.181 4.287 4.480 -0.020 0.000 0.263 309 M C 2.223 178.268 176.300 -0.425 0.000 1.063 309 M CA 1.508 56.583 55.300 -0.375 0.000 1.110 309 M CB -1.126 31.047 32.600 -0.712 0.000 1.374 309 M HN 0.377 nan 8.290 nan 0.000 0.411 310 I N -0.137 120.136 120.570 -0.495 0.000 2.163 310 I HA -0.258 3.900 4.170 -0.020 0.000 0.240 310 I C 2.484 178.419 176.117 -0.304 0.000 1.081 310 I CA 1.203 62.268 61.300 -0.391 0.000 1.353 310 I CB -0.431 37.358 38.000 -0.351 0.000 1.054 310 I HN 0.222 nan 8.210 nan 0.000 0.407 311 E N 0.796 120.794 120.200 -0.335 0.000 2.130 311 E HA -0.251 4.087 4.350 -0.020 0.000 0.196 311 E C 1.812 178.079 176.600 -0.556 0.000 0.998 311 E CA 1.706 57.845 56.400 -0.435 0.000 0.806 311 E CB -0.123 29.263 29.700 -0.524 0.000 0.738 311 E HN 0.516 nan 8.360 nan 0.000 0.459 312 H N 0.034 118.948 119.070 -0.259 0.000 2.549 312 H HA 0.211 4.755 4.556 -0.020 0.000 0.279 312 H C -0.256 174.980 175.328 -0.154 0.000 1.018 312 H CA 0.633 56.568 56.048 -0.188 0.000 1.175 312 H CB 0.103 29.734 29.762 -0.219 0.000 1.485 312 H HN 0.282 nan 8.280 nan 0.000 0.543 313 E N 0.932 121.057 120.200 -0.125 0.000 2.228 313 E HA -0.199 4.139 4.350 -0.020 0.000 0.213 313 E C -0.113 176.408 176.600 -0.130 0.000 1.282 313 E CA -0.002 56.318 56.400 -0.133 0.000 0.707 313 E CB -1.578 28.077 29.700 -0.076 0.000 1.150 313 E HN 0.461 nan 8.360 nan 0.000 0.362 314 L N 0.100 121.195 121.223 -0.212 0.000 2.779 314 L HA 0.239 4.567 4.340 -0.020 0.000 0.239 314 L C 0.422 176.693 176.870 -0.999 0.000 1.245 314 L CA 0.437 55.071 54.840 -0.345 0.000 1.064 314 L CB -0.227 41.804 42.059 -0.047 0.000 1.350 314 L HN 0.205 nan 8.230 nan 0.000 0.455 315 M N -0.611 118.459 119.600 -0.883 0.000 2.433 315 M HA 0.350 4.818 4.480 -0.020 0.000 0.290 315 M C -1.304 174.643 176.300 -0.587 0.000 1.173 315 M CA -0.413 54.368 55.300 -0.864 0.000 0.905 315 M CB 3.125 35.422 32.600 -0.505 0.000 1.692 315 M HN -0.158 nan 8.290 nan 0.000 0.462 316 D N 3.449 123.542 120.400 -0.511 0.000 2.346 316 D HA 0.374 5.002 4.640 -0.020 0.000 0.255 316 D C -0.224 175.779 176.300 -0.496 0.000 1.276 316 D CA -0.101 53.710 54.000 -0.315 0.000 0.941 316 D CB 1.195 41.954 40.800 -0.069 0.000 1.199 316 D HN 0.694 nan 8.370 nan 0.000 0.537 317 L N 1.421 122.311 121.223 -0.554 0.000 2.513 317 L HA 0.231 4.560 4.340 -0.020 0.000 0.222 317 L C 0.689 177.106 176.870 -0.755 0.000 1.096 317 L CA 0.191 54.538 54.840 -0.821 0.000 0.857 317 L CB 0.405 41.710 42.059 -1.257 0.000 1.026 317 L HN 0.102 nan 8.230 nan 0.000 0.469 318 V N 0.724 120.369 119.914 -0.449 0.000 2.539 318 V HA 0.494 4.602 4.120 -0.020 0.000 0.292 318 V C 0.679 176.665 176.094 -0.180 0.000 1.045 318 V CA -1.062 61.103 62.300 -0.224 0.000 0.945 318 V CB 1.393 33.143 31.823 -0.121 0.000 0.993 318 V HN 0.179 nan 8.190 nan 0.000 0.464 319 A N 4.987 127.759 122.820 -0.079 0.000 2.524 319 A HA 0.456 4.764 4.320 -0.020 0.000 0.250 319 A C 0.174 177.719 177.584 -0.065 0.000 1.078 319 A CA 0.213 52.208 52.037 -0.069 0.000 0.761 319 A CB -0.118 18.874 19.000 -0.014 0.000 1.012 319 A HN 0.875 nan 8.150 nan 0.000 0.500 320 K N 1.301 121.657 120.400 -0.074 0.000 2.512 320 K HA 0.346 4.654 4.320 -0.020 0.000 0.263 320 K C -0.620 175.957 176.600 -0.040 0.000 0.966 320 K CA -0.993 55.262 56.287 -0.052 0.000 0.851 320 K CB 2.214 34.677 32.500 -0.062 0.000 1.395 320 K HN 0.733 nan 8.250 nan 0.000 0.440 321 K N 0.492 120.877 120.400 -0.026 0.000 2.484 321 K HA -0.014 4.294 4.320 -0.020 0.000 0.280 321 K C 0.680 177.266 176.600 -0.024 0.000 1.013 321 K CA 1.549 57.823 56.287 -0.022 0.000 1.029 321 K CB -0.001 32.495 32.500 -0.006 0.000 0.902 321 K HN 0.763 nan 8.250 nan 0.000 0.481 322 G N 2.981 111.761 108.800 -0.034 0.000 2.184 322 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.264 322 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.264 322 G C 0.091 174.965 174.900 -0.042 0.000 0.975 322 G CA 0.767 45.846 45.100 -0.036 0.000 0.642 322 G HN 0.684 nan 8.290 nan 0.000 0.536 323 K N 1.119 121.502 120.400 -0.028 0.000 2.270 323 K HA 0.640 4.948 4.320 -0.020 0.000 0.276 323 K C 1.021 177.655 176.600 0.056 0.000 1.023 323 K CA 0.023 56.319 56.287 0.016 0.000 0.955 323 K CB 0.483 32.971 32.500 -0.020 0.000 0.975 323 K HN 0.594 nan 8.250 nan 0.000 0.471 324 A N 2.690 125.599 122.820 0.148 0.000 2.445 324 A HA 0.144 4.452 4.320 -0.020 0.000 0.242 324 A C 0.025 177.759 177.584 0.250 0.000 1.075 324 A CA -0.032 52.083 52.037 0.129 0.000 0.777 324 A CB 0.100 19.119 19.000 0.032 0.000 1.013 324 A HN 0.871 nan 8.150 nan 0.000 0.493 325 S N 1.317 117.109 115.700 0.154 0.000 2.614 325 S HA 0.666 5.124 4.470 -0.020 0.000 0.265 325 S C 0.810 175.570 174.600 0.267 0.000 1.303 325 S CA 0.224 58.524 58.200 0.167 0.000 1.000 325 S CB 0.614 63.872 63.200 0.097 0.000 0.935 325 S HN 2.709 nan 8.310 nan 0.000 0.551 326 G N 0.480 109.424 108.800 0.241 0.000 2.527 326 G HA2 0.364 4.312 3.960 -0.020 0.000 0.227 326 G HA3 0.364 4.312 3.960 -0.020 0.000 0.227 326 G C -0.049 175.063 174.900 0.354 0.000 1.291 326 G CA -0.140 45.122 45.100 0.271 0.000 0.904 326 G HN 2.020 nan 8.290 nan 0.000 0.577 327 G N -1.777 107.248 108.800 0.375 0.000 2.690 327 G HA2 1.033 4.981 3.960 -0.020 0.000 0.291 327 G HA3 1.033 4.981 3.960 -0.020 0.000 0.291 327 G C -1.021 174.168 174.900 0.482 0.000 1.403 327 G CA 0.454 45.800 45.100 0.411 0.000 0.864 327 G HN 2.325 nan 8.290 nan 0.000 0.480 328 Y N -2.630 117.924 120.300 0.424 0.000 2.779 328 Y HA 0.738 5.274 4.550 -0.023 0.000 0.340 328 Y C -1.272 174.853 175.900 0.376 0.000 1.252 328 Y CA -2.088 56.212 58.100 0.333 0.000 1.072 328 Y CB 0.881 39.461 38.460 0.200 0.000 1.343 328 Y HN 1.033 nan 8.280 nan 0.000 0.450 329 C N 1.684 121.356 119.300 0.620 0.000 2.608 329 C HA 0.860 5.308 4.460 -0.020 0.000 0.325 329 C C -0.499 174.833 174.990 0.570 0.000 1.147 329 C CA 0.637 60.008 59.018 0.588 0.000 1.359 329 C CB 0.966 29.054 27.740 0.580 0.000 1.912 329 C HN 1.175 nan 8.230 nan 0.000 0.466 330 T N 2.646 117.625 114.554 0.709 0.000 2.693 330 T HA 0.725 5.063 4.350 -0.020 0.000 0.278 330 T C -2.068 173.136 174.700 0.840 0.000 0.994 330 T CA -0.219 62.270 62.100 0.647 0.000 1.033 330 T CB 1.596 70.711 68.868 0.412 0.000 1.342 330 T HN 0.800 nan 8.240 nan 0.000 0.538 331 Y N 0.754 121.388 120.300 0.557 0.000 2.433 331 Y HA 0.642 5.180 4.550 -0.020 0.000 0.337 331 Y C -1.350 174.744 175.900 0.324 0.000 1.026 331 Y CA -1.457 56.896 58.100 0.421 0.000 1.037 331 Y CB 1.165 39.802 38.460 0.294 0.000 1.245 331 Y HN 0.547 nan 8.280 nan 0.000 0.443 332 I N 6.415 126.909 120.570 -0.126 0.000 2.347 332 I HA 0.213 4.371 4.170 -0.020 0.000 0.283 332 I C 1.116 176.969 176.117 -0.439 0.000 1.058 332 I CA -0.342 60.910 61.300 -0.080 0.000 1.202 332 I CB 1.239 39.384 38.000 0.242 0.000 1.386 332 I HN 0.699 nan 8.210 nan 0.000 0.475 333 E N 4.358 124.279 120.200 -0.465 0.000 2.048 333 E HA -0.255 4.083 4.350 -0.020 0.000 0.202 333 E C 1.335 177.789 176.600 -0.243 0.000 1.021 333 E CA 1.951 58.107 56.400 -0.406 0.000 0.825 333 E CB 0.143 29.787 29.700 -0.093 0.000 0.756 333 E HN 0.594 nan 8.360 nan 0.000 0.454 334 N N -0.413 118.168 118.700 -0.199 0.000 2.334 334 N HA -0.181 4.547 4.740 -0.020 0.000 0.187 334 N C 0.942 176.132 175.510 -0.532 0.000 1.016 334 N CA 0.985 53.831 53.050 -0.340 0.000 0.879 334 N CB -0.335 37.902 38.487 -0.417 0.000 0.965 334 N HN 0.330 nan 8.380 nan 0.000 0.438 335 Y N 0.261 120.397 120.300 -0.272 0.000 2.531 335 Y HA 0.236 4.774 4.550 -0.020 0.000 0.249 335 Y C 0.184 176.028 175.900 -0.092 0.000 1.168 335 Y CA -0.504 57.421 58.100 -0.292 0.000 1.226 335 Y CB 0.474 38.535 38.460 -0.664 0.000 1.177 335 Y HN -0.250 nan 8.280 nan 0.000 0.527 336 K N 0.047 120.440 120.400 -0.012 0.000 3.071 336 K HA -0.204 4.104 4.320 -0.020 0.000 0.262 336 K C -0.266 176.536 176.600 0.336 0.000 0.977 336 K CA 0.950 57.309 56.287 0.121 0.000 0.721 336 K CB -1.770 30.815 32.500 0.141 0.000 1.293 336 K HN 0.342 nan 8.250 nan 0.000 0.475 337 A N 0.474 123.439 122.820 0.243 0.000 2.291 337 A HA 0.623 4.931 4.320 -0.020 0.000 0.311 337 A C -2.403 175.535 177.584 0.590 0.000 1.224 337 A CA -1.525 50.831 52.037 0.532 0.000 0.821 337 A CB 1.379 20.734 19.000 0.592 0.000 1.172 337 A HN -0.104 nan 8.150 nan 0.000 0.494 338 P HA 0.529 nan 4.420 nan 0.000 0.276 338 P C -0.986 176.666 177.300 0.586 0.000 1.252 338 P CA -0.157 63.354 63.100 0.685 0.000 0.802 338 P CB 0.477 32.548 31.700 0.618 0.000 1.035 339 F N 1.102 121.290 119.950 0.396 0.000 2.573 339 F HA 0.515 5.029 4.527 -0.021 0.000 0.316 339 F C -1.208 174.728 175.800 0.227 0.000 1.148 339 F CA -0.698 57.430 58.000 0.214 0.000 0.940 339 F CB 1.046 40.108 39.000 0.102 0.000 1.214 339 F HN 0.080 nan 8.300 nan 0.000 0.448 340 I N 6.559 126.904 120.570 -0.376 0.000 2.336 340 I HA 0.304 4.462 4.170 -0.020 0.000 0.292 340 I C -1.231 174.725 176.117 -0.268 0.000 0.991 340 I CA -0.697 60.519 61.300 -0.140 0.000 1.227 340 I CB 1.417 39.373 38.000 -0.074 0.000 1.366 340 I HN 0.514 nan 8.210 nan 0.000 0.466 341 F N 7.149 126.893 119.950 -0.344 0.000 2.493 341 F HA 0.611 5.125 4.527 -0.022 0.000 0.329 341 F C -0.102 175.513 175.800 -0.308 0.000 1.126 341 F CA -0.096 57.620 58.000 -0.474 0.000 0.937 341 F CB 1.292 39.547 39.000 -1.241 0.000 1.146 341 F HN 0.522 nan 8.300 nan 0.000 0.442 342 S N 4.240 119.641 115.700 -0.498 0.000 2.671 342 S HA 0.531 4.989 4.470 -0.020 0.000 0.277 342 S C -1.547 172.818 174.600 -0.392 0.000 1.165 342 S CA -1.069 56.980 58.200 -0.252 0.000 0.822 342 S CB 1.979 65.140 63.200 -0.064 0.000 1.150 342 S HN 0.621 nan 8.310 nan 0.000 0.479 343 N N 0.813 119.464 118.700 -0.082 0.000 2.813 343 N HA 0.327 5.055 4.740 -0.020 0.000 0.282 343 N C -1.459 174.148 175.510 0.161 0.000 1.748 343 N CA -0.218 52.806 53.050 -0.044 0.000 0.860 343 N CB 0.252 38.735 38.487 -0.006 0.000 1.204 343 N HN 0.437 nan 8.380 nan 0.000 0.490 344 F N 1.381 121.281 119.950 -0.084 0.000 2.602 344 F HA 0.008 4.522 4.527 -0.022 0.000 0.367 344 F C 2.132 177.904 175.800 -0.047 0.000 1.126 344 F CA 0.185 58.155 58.000 -0.051 0.000 1.321 344 F CB 0.458 39.428 39.000 -0.052 0.000 1.094 344 F HN 0.225 nan 8.300 nan 0.000 0.594 345 T N -2.148 112.466 114.554 0.100 0.000 3.192 345 T HA 0.400 4.738 4.350 -0.020 0.000 0.295 345 T C 0.932 175.612 174.700 -0.033 0.000 0.947 345 T CA 0.109 62.223 62.100 0.023 0.000 0.916 345 T CB -0.100 68.770 68.868 0.003 0.000 1.169 345 T HN 1.118 nan 8.240 nan 0.000 0.540 346 G N 1.717 110.484 108.800 -0.055 0.000 2.136 346 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.242 346 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.242 346 G C 0.144 174.991 174.900 -0.089 0.000 0.989 346 G CA 0.417 45.465 45.100 -0.087 0.000 0.682 346 G HN 1.271 nan 8.290 nan 0.000 0.522 347 T N -2.988 111.516 114.554 -0.084 0.000 2.927 347 T HA 0.721 5.059 4.350 -0.020 0.000 0.286 347 T C 1.740 176.436 174.700 -0.006 0.000 1.040 347 T CA 0.708 62.786 62.100 -0.037 0.000 1.010 347 T CB 1.395 70.246 68.868 -0.027 0.000 1.177 347 T HN 1.097 nan 8.240 nan 0.000 0.546 348 S N -0.067 115.678 115.700 0.075 0.000 2.419 348 S HA -0.043 4.415 4.470 -0.020 0.000 0.235 348 S C 2.289 177.013 174.600 0.208 0.000 1.019 348 S CA 1.190 59.528 58.200 0.230 0.000 0.982 348 S CB -1.513 61.743 63.200 0.094 0.000 0.789 348 S HN 1.113 nan 8.310 nan 0.000 0.490 349 G N 1.596 110.461 108.800 0.108 0.000 2.479 349 G HA2 -0.177 3.771 3.960 -0.020 0.000 0.220 349 G HA3 -0.177 3.771 3.960 -0.020 0.000 0.220 349 G C 0.980 175.900 174.900 0.034 0.000 1.115 349 G CA 0.944 46.124 45.100 0.134 0.000 0.757 349 G HN 0.526 nan 8.290 nan 0.000 0.560 350 D N 0.670 120.976 120.400 -0.158 0.000 2.117 350 D HA -0.096 4.532 4.640 -0.020 0.000 0.197 350 D C 2.428 178.440 176.300 -0.480 0.000 0.987 350 D CA 0.495 54.146 54.000 -0.581 0.000 0.829 350 D CB -0.040 40.136 40.800 -1.040 0.000 0.961 350 D HN 0.249 nan 8.370 nan 0.000 0.460 351 I N 1.084 121.471 120.570 -0.305 0.000 2.500 351 I HA -0.119 4.039 4.170 -0.020 0.000 0.252 351 I C 1.480 177.579 176.117 -0.030 0.000 1.142 351 I CA 0.869 61.983 61.300 -0.310 0.000 1.451 351 I CB -0.910 36.820 38.000 -0.450 0.000 1.093 351 I HN -0.077 nan 8.210 nan 0.000 0.430 352 D N 0.836 121.331 120.400 0.159 0.000 2.104 352 D HA -0.149 4.479 4.640 -0.020 0.000 0.194 352 D C 2.388 178.814 176.300 0.211 0.000 0.994 352 D CA 1.043 55.195 54.000 0.253 0.000 0.830 352 D CB -0.321 40.660 40.800 0.303 0.000 0.959 352 D HN 0.162 nan 8.370 nan 0.000 0.452 353 V N 0.509 120.536 119.914 0.189 0.000 2.379 353 V HA -0.140 3.968 4.120 -0.020 0.000 0.245 353 V C 2.263 178.545 176.094 0.312 0.000 1.044 353 V CA 0.969 63.419 62.300 0.250 0.000 1.036 353 V CB -0.254 31.722 31.823 0.255 0.000 0.664 353 V HN 0.071 nan 8.190 nan 0.000 0.453 354 L N 0.943 122.339 121.223 0.288 0.000 1.989 354 L HA -0.167 4.161 4.340 -0.020 0.000 0.211 354 L C 2.812 179.851 176.870 0.282 0.000 1.071 354 L CA 3.260 58.283 54.840 0.305 0.000 0.749 354 L CB -1.241 40.959 42.059 0.234 0.000 0.890 354 L HN 0.652 nan 8.230 nan 0.000 0.431 355 T N -3.880 110.792 114.554 0.198 0.000 2.821 355 T HA -0.270 4.068 4.350 -0.020 0.000 0.267 355 T C 1.918 176.776 174.700 0.262 0.000 1.046 355 T CA 1.513 63.751 62.100 0.231 0.000 1.139 355 T CB -0.867 68.095 68.868 0.157 0.000 0.871 355 T HN 0.636 nan 8.240 nan 0.000 0.454 356 H N 1.702 120.878 119.070 0.177 0.000 2.267 356 H HA -0.050 4.495 4.556 -0.017 0.000 0.297 356 H C 2.358 177.807 175.328 0.202 0.000 1.080 356 H CA 2.124 58.262 56.048 0.150 0.000 1.278 356 H CB -0.068 29.783 29.762 0.148 0.000 1.365 356 H HN 0.276 nan 8.280 nan 0.000 0.489 357 E N 0.318 120.797 120.200 0.466 0.000 2.150 357 E HA -0.099 4.239 4.350 -0.020 0.000 0.193 357 E C 2.338 179.207 176.600 0.448 0.000 0.985 357 E CA 0.843 57.544 56.400 0.501 0.000 0.814 357 E CB -0.525 29.442 29.700 0.444 0.000 0.752 357 E HN 0.634 nan 8.360 nan 0.000 0.466 358 A N 1.216 124.289 122.820 0.421 0.000 2.015 358 A HA -0.022 4.286 4.320 -0.020 0.000 0.219 358 A C 2.430 180.221 177.584 0.345 0.000 1.163 358 A CA 1.599 53.935 52.037 0.499 0.000 0.646 358 A CB -0.879 18.455 19.000 0.557 0.000 0.806 358 A HN 0.325 nan 8.150 nan 0.000 0.448 359 G N -1.224 107.729 108.800 0.255 0.000 2.404 359 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.215 359 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.215 359 G C 1.515 176.566 174.900 0.251 0.000 1.174 359 G CA 1.027 46.261 45.100 0.223 0.000 0.780 359 G HN 0.618 nan 8.290 nan 0.000 0.537 360 H N 0.931 120.195 119.070 0.324 0.000 2.321 360 H HA 0.021 4.563 4.556 -0.023 0.000 0.300 360 H C 2.970 178.554 175.328 0.426 0.000 1.087 360 H CA 1.302 57.611 56.048 0.435 0.000 1.319 360 H CB -0.651 29.392 29.762 0.469 0.000 1.379 360 H HN 0.367 nan 8.280 nan 0.000 0.501 361 A N 0.872 124.022 122.820 0.551 0.000 1.902 361 A HA -0.183 4.125 4.320 -0.020 0.000 0.217 361 A C 2.327 180.006 177.584 0.159 0.000 1.181 361 A CA 1.396 53.731 52.037 0.496 0.000 0.623 361 A CB -0.972 18.448 19.000 0.701 0.000 0.818 361 A HN 0.336 nan 8.150 nan 0.000 0.443 362 F N 0.555 120.226 119.950 -0.464 0.000 2.146 362 F HA -0.161 4.354 4.527 -0.021 0.000 0.298 362 F C 2.484 178.070 175.800 -0.356 0.000 1.096 362 F CA 2.094 59.516 58.000 -0.964 0.000 1.275 362 F CB -0.331 38.118 39.000 -0.918 0.000 1.008 362 F HN 0.344 nan 8.300 nan 0.000 0.480 363 Q N 0.398 120.028 119.800 -0.283 0.000 2.020 363 Q HA -0.188 4.140 4.340 -0.020 0.000 0.202 363 Q C 2.399 178.109 176.000 -0.483 0.000 0.982 363 Q CA 2.227 57.747 55.803 -0.472 0.000 0.838 363 Q CB -1.019 27.409 28.738 -0.516 0.000 0.899 363 Q HN 0.402 nan 8.270 nan 0.000 0.423 364 V N 0.698 120.333 119.914 -0.464 0.000 2.515 364 V HA -0.222 3.886 4.120 -0.020 0.000 0.250 364 V C 2.160 177.958 176.094 -0.492 0.000 1.058 364 V CA 1.924 63.767 62.300 -0.762 0.000 1.064 364 V CB -0.685 30.326 31.823 -1.353 0.000 0.675 364 V HN 0.515 nan 8.190 nan 0.000 0.461 365 Y N 1.266 121.345 120.300 -0.370 0.000 2.181 365 Y HA -0.160 4.378 4.550 -0.020 0.000 0.288 365 Y C 2.434 178.149 175.900 -0.308 0.000 1.146 365 Y CA 2.193 60.156 58.100 -0.230 0.000 1.164 365 Y CB -0.013 38.417 38.460 -0.049 0.000 0.982 365 Y HN 0.299 nan 8.280 nan 0.000 0.515 366 E N -0.660 119.296 120.200 -0.407 0.000 2.478 366 E HA -0.035 4.303 4.350 -0.020 0.000 0.198 366 E C 1.382 177.870 176.600 -0.187 0.000 1.046 366 E CA 0.823 56.976 56.400 -0.411 0.000 0.870 366 E CB 0.027 29.363 29.700 -0.606 0.000 0.818 366 E HN 0.347 nan 8.360 nan 0.000 0.527 367 S N -0.137 115.423 115.700 -0.234 0.000 2.578 367 S HA 0.193 4.651 4.470 -0.020 0.000 0.231 367 S C 1.382 175.812 174.600 -0.284 0.000 0.994 367 S CA -0.414 57.698 58.200 -0.146 0.000 0.956 367 S CB 0.486 63.576 63.200 -0.182 0.000 0.870 367 S HN 0.153 nan 8.310 nan 0.000 0.494 368 R N 1.473 121.804 120.500 -0.282 0.000 2.193 368 R HA -0.081 4.247 4.340 -0.020 0.000 0.229 368 R C 1.965 178.179 176.300 -0.143 0.000 1.110 368 R CA 1.250 57.210 56.100 -0.234 0.000 0.988 368 R CB -0.375 29.805 30.300 -0.200 0.000 0.871 368 R HN 0.633 nan 8.270 nan 0.000 0.458 369 H N -1.191 117.732 119.070 -0.243 0.000 2.524 369 H HA -0.045 4.499 4.556 -0.020 0.000 0.282 369 H C -0.103 175.107 175.328 -0.198 0.000 1.016 369 H CA 0.214 56.117 56.048 -0.241 0.000 1.270 369 H CB -0.631 28.930 29.762 -0.335 0.000 1.394 369 H HN 0.056 nan 8.280 nan 0.000 0.568 370 Y N 2.521 122.524 120.300 -0.496 0.000 2.620 370 Y HA 0.006 4.544 4.550 -0.019 0.000 0.330 370 Y C 1.449 177.328 175.900 -0.035 0.000 1.186 370 Y CA 0.231 58.207 58.100 -0.206 0.000 1.467 370 Y CB 0.634 38.993 38.460 -0.168 0.000 1.262 370 Y HN 0.234 nan 8.280 nan 0.000 0.550 371 E N 3.032 123.380 120.200 0.247 0.000 2.482 371 E HA 0.030 4.368 4.350 -0.020 0.000 0.196 371 E C -0.248 176.349 176.600 -0.006 0.000 1.047 371 E CA 0.237 56.745 56.400 0.180 0.000 0.869 371 E CB 0.060 29.979 29.700 0.365 0.000 0.836 371 E HN 0.561 nan 8.360 nan 0.000 0.520 372 I N -3.361 117.147 120.570 -0.105 0.000 2.509 372 I HA 0.331 4.489 4.170 -0.020 0.000 0.293 372 I C -2.155 173.861 176.117 -0.168 0.000 1.020 372 I CA -2.725 58.388 61.300 -0.312 0.000 1.088 372 I CB 2.065 39.640 38.000 -0.708 0.000 1.267 372 I HN -0.298 nan 8.210 nan 0.000 0.430 373 P HA -0.147 nan 4.420 nan 0.000 0.219 373 P C 0.902 178.210 177.300 0.014 0.000 1.146 373 P CA 1.369 64.468 63.100 -0.003 0.000 0.808 373 P CB 0.310 32.027 31.700 0.030 0.000 0.779 374 E N -1.214 118.950 120.200 -0.059 0.000 2.265 374 E HA -0.149 4.189 4.350 -0.020 0.000 0.196 374 E C 1.327 178.030 176.600 0.172 0.000 0.996 374 E CA 0.984 57.394 56.400 0.017 0.000 0.832 374 E CB -0.680 28.966 29.700 -0.089 0.000 0.756 374 E HN 0.385 nan 8.360 nan 0.000 0.491 375 Y N -0.371 119.838 120.300 -0.151 0.000 2.457 375 Y HA 0.219 4.757 4.550 -0.020 0.000 0.263 375 Y C 1.059 176.735 175.900 -0.373 0.000 1.164 375 Y CA -0.472 57.426 58.100 -0.338 0.000 1.274 375 Y CB -0.542 37.568 38.460 -0.583 0.000 1.097 375 Y HN 0.095 nan 8.280 nan 0.000 0.523 376 N N -1.051 117.591 118.700 -0.097 0.000 2.188 376 N HA -0.140 4.588 4.740 -0.020 0.000 0.184 376 N C -0.424 174.816 175.510 -0.451 0.000 1.018 376 N CA 1.095 53.935 53.050 -0.351 0.000 0.858 376 N CB 0.016 38.227 38.487 -0.461 0.000 0.989 376 N HN 0.138 nan 8.380 nan 0.000 0.426 377 W N 0.529 121.778 121.300 -0.086 0.000 2.819 377 W HA 0.435 5.086 4.660 -0.015 0.000 0.337 377 W C -2.203 174.292 176.519 -0.041 0.000 1.077 377 W CA -1.926 55.380 57.345 -0.065 0.000 1.226 377 W CB 1.429 30.868 29.460 -0.035 0.000 1.419 377 W HN -0.209 nan 8.180 nan 0.000 0.502 378 P HA 0.235 nan 4.420 nan 0.000 0.306 378 P C -0.007 177.378 177.300 0.141 0.000 1.309 378 P CA -0.273 62.922 63.100 0.159 0.000 0.759 378 P CB 0.531 32.349 31.700 0.197 0.000 1.314 379 T N -1.891 112.719 114.554 0.093 0.000 2.802 379 T HA 0.141 4.480 4.350 -0.020 0.000 0.305 379 T C 1.742 176.430 174.700 -0.020 0.000 1.053 379 T CA -0.461 61.646 62.100 0.012 0.000 1.058 379 T CB -0.287 68.584 68.868 0.005 0.000 0.988 379 T HN 0.196 nan 8.240 nan 0.000 0.539 380 L N 0.896 122.028 121.223 -0.152 0.000 2.043 380 L HA -0.147 4.181 4.340 -0.020 0.000 0.212 380 L C 3.118 179.927 176.870 -0.102 0.000 1.075 380 L CA 1.777 56.484 54.840 -0.222 0.000 0.752 380 L CB -0.751 40.961 42.059 -0.578 0.000 0.891 380 L HN 0.852 nan 8.230 nan 0.000 0.432 381 E N 1.102 121.221 120.200 -0.135 0.000 2.110 381 E HA -0.223 4.115 4.350 -0.020 0.000 0.193 381 E C 2.081 178.641 176.600 -0.066 0.000 0.988 381 E CA 1.568 57.847 56.400 -0.202 0.000 0.804 381 E CB -0.378 29.016 29.700 -0.510 0.000 0.745 381 E HN 0.419 nan 8.360 nan 0.000 0.458 382 A N 1.198 124.054 122.820 0.060 0.000 1.930 382 A HA -0.109 4.200 4.320 -0.020 0.000 0.217 382 A C 2.597 180.253 177.584 0.120 0.000 1.175 382 A CA 1.307 53.480 52.037 0.227 0.000 0.627 382 A CB -1.025 18.172 19.000 0.329 0.000 0.815 382 A HN 0.449 nan 8.150 nan 0.000 0.443 383 C N -0.192 119.253 119.300 0.242 0.000 2.413 383 C HA -0.070 4.378 4.460 -0.020 0.000 0.277 383 C C 2.429 177.698 174.990 0.465 0.000 1.265 383 C CA 1.165 60.477 59.018 0.491 0.000 1.752 383 C CB -0.980 26.944 27.740 0.306 0.000 1.998 383 C HN 0.578 nan 8.230 nan 0.000 0.489 384 E N 0.491 120.857 120.200 0.276 0.000 2.478 384 E HA 0.021 4.359 4.350 -0.020 0.000 0.198 384 E C 1.807 178.464 176.600 0.096 0.000 1.046 384 E CA 0.569 57.105 56.400 0.225 0.000 0.870 384 E CB -0.261 29.540 29.700 0.169 0.000 0.818 384 E HN 0.689 nan 8.360 nan 0.000 0.527 385 I N 0.798 121.378 120.570 0.017 0.000 2.286 385 I HA -0.223 3.935 4.170 -0.020 0.000 0.245 385 I C 2.254 178.403 176.117 0.053 0.000 1.104 385 I CA 0.819 62.135 61.300 0.026 0.000 1.397 385 I CB -0.271 37.713 38.000 -0.026 0.000 1.072 385 I HN 0.149 nan 8.210 nan 0.000 0.417 386 H N 0.477 119.669 119.070 0.204 0.000 2.321 386 H HA -0.106 4.438 4.556 -0.019 0.000 0.300 386 H C 2.595 178.007 175.328 0.140 0.000 1.087 386 H CA 1.908 58.085 56.048 0.215 0.000 1.319 386 H CB -0.581 29.253 29.762 0.120 0.000 1.379 386 H HN 0.382 nan 8.280 nan 0.000 0.501 387 S N 0.933 116.569 115.700 -0.108 0.000 2.345 387 S HA -0.114 4.345 4.470 -0.020 0.000 0.219 387 S C 2.282 176.687 174.600 -0.325 0.000 1.031 387 S CA 1.005 58.879 58.200 -0.543 0.000 0.984 387 S CB -0.497 61.739 63.200 -1.606 0.000 0.874 387 S HN 0.229 nan 8.310 nan 0.000 0.451 388 M N 1.697 121.199 119.600 -0.163 0.000 2.229 388 M HA 0.019 4.487 4.480 -0.020 0.000 0.264 388 M C 2.383 178.636 176.300 -0.078 0.000 1.063 388 M CA 1.096 56.350 55.300 -0.078 0.000 1.114 388 M CB -0.587 32.008 32.600 -0.008 0.000 1.387 388 M HN 0.335 nan 8.290 nan 0.000 0.420 389 S N 0.624 116.400 115.700 0.126 0.000 2.371 389 S HA -0.104 4.354 4.470 -0.020 0.000 0.224 389 S C 1.786 176.517 174.600 0.219 0.000 1.029 389 S CA 1.169 59.523 58.200 0.257 0.000 0.978 389 S CB -0.238 63.197 63.200 0.393 0.000 0.833 389 S HN 0.393 nan 8.310 nan 0.000 0.466 390 M N 2.311 122.026 119.600 0.191 0.000 2.202 390 M HA -0.082 4.386 4.480 -0.020 0.000 0.262 390 M C 1.592 178.029 176.300 0.228 0.000 1.063 390 M CA 1.516 56.953 55.300 0.228 0.000 1.097 390 M CB -0.593 32.151 32.600 0.242 0.000 1.382 390 M HN 0.211 nan 8.290 nan 0.000 0.413 391 E N -1.043 119.210 120.200 0.087 0.000 2.160 391 E HA -0.182 4.156 4.350 -0.020 0.000 0.195 391 E C 1.579 178.276 176.600 0.162 0.000 0.991 391 E CA 1.244 57.681 56.400 0.062 0.000 0.810 391 E CB -0.231 29.442 29.700 -0.046 0.000 0.742 391 E HN 0.521 nan 8.360 nan 0.000 0.466 392 F N -0.819 119.276 119.950 0.240 0.000 2.317 392 F HA 0.064 4.577 4.527 -0.024 0.000 0.290 392 F C 1.791 177.657 175.800 0.110 0.000 1.075 392 F CA 0.170 58.191 58.000 0.035 0.000 1.380 392 F CB -0.618 38.308 39.000 -0.123 0.000 1.093 392 F HN -0.065 nan 8.300 nan 0.000 0.524 393 F N 0.851 121.001 119.950 0.334 0.000 2.307 393 F HA -0.177 4.339 4.527 -0.020 0.000 0.301 393 F C 2.519 178.640 175.800 0.535 0.000 1.076 393 F CA 1.665 59.870 58.000 0.343 0.000 1.383 393 F CB -1.233 37.849 39.000 0.136 0.000 1.055 393 F HN -0.010 nan 8.300 nan 0.000 0.526 394 T N -5.000 109.929 114.554 0.626 0.000 3.129 394 T HA -0.119 4.219 4.350 -0.020 0.000 0.251 394 T C 1.636 176.753 174.700 0.695 0.000 1.117 394 T CA -0.039 62.418 62.100 0.596 0.000 1.034 394 T CB -0.583 68.481 68.868 0.326 0.000 0.968 394 T HN 0.206 nan 8.240 nan 0.000 0.526 395 W N 2.797 124.347 121.300 0.415 0.000 2.305 395 W HA 0.066 4.712 4.660 -0.024 0.000 0.308 395 W C -1.155 175.481 176.519 0.195 0.000 1.226 395 W CA 0.709 58.258 57.345 0.340 0.000 1.253 395 W CB -1.676 27.996 29.460 0.353 0.000 1.146 395 W HN 0.355 nan 8.180 nan 0.000 0.507 396 P HA -0.173 nan 4.420 nan 0.000 0.223 396 P C 1.128 178.137 177.300 -0.485 0.000 1.144 396 P CA 1.643 64.548 63.100 -0.326 0.000 0.783 396 P CB -0.230 30.915 31.700 -0.925 0.000 0.771 397 W N -2.690 118.640 121.300 0.049 0.000 3.132 397 W HA 0.249 4.896 4.660 -0.022 0.000 0.364 397 W C 1.076 177.611 176.519 0.027 0.000 1.129 397 W CA -0.181 57.138 57.345 -0.044 0.000 1.815 397 W CB -0.192 29.184 29.460 -0.141 0.000 1.099 397 W HN -0.017 nan 8.180 nan 0.000 0.605 398 M N 1.041 120.824 119.600 0.306 0.000 2.358 398 M HA -0.165 4.303 4.480 -0.020 0.000 0.264 398 M C 2.037 178.524 176.300 0.311 0.000 1.064 398 M CA 1.376 56.909 55.300 0.387 0.000 1.093 398 M CB -0.956 31.829 32.600 0.309 0.000 1.401 398 M HN 0.122 nan 8.290 nan 0.000 0.440 399 K N -0.645 119.841 120.400 0.143 0.000 2.211 399 K HA -0.129 4.179 4.320 -0.020 0.000 0.203 399 K C 1.828 178.441 176.600 0.022 0.000 1.050 399 K CA 0.947 57.289 56.287 0.091 0.000 0.945 399 K CB -0.493 32.017 32.500 0.018 0.000 0.732 399 K HN 0.129 nan 8.250 nan 0.000 0.451 400 L N 0.577 121.736 121.223 -0.107 0.000 2.093 400 L HA -0.022 4.306 4.340 -0.020 0.000 0.208 400 L C 1.847 178.461 176.870 -0.427 0.000 1.085 400 L CA 1.614 56.246 54.840 -0.348 0.000 0.755 400 L CB -0.411 41.275 42.059 -0.622 0.000 0.904 400 L HN 0.109 nan 8.230 nan 0.000 0.435 401 F N -2.809 117.051 119.950 -0.150 0.000 2.317 401 F HA 0.013 4.530 4.527 -0.017 0.000 0.293 401 F C 1.729 177.322 175.800 -0.345 0.000 1.085 401 F CA 0.658 58.478 58.000 -0.301 0.000 1.390 401 F CB -0.352 38.258 39.000 -0.651 0.000 1.077 401 F HN -0.086 nan 8.300 nan 0.000 0.517 402 F N -0.874 119.197 119.950 0.202 0.000 2.706 402 F HA 0.196 4.711 4.527 -0.020 0.000 0.308 402 F C 1.209 177.050 175.800 0.069 0.000 1.095 402 F CA -0.398 57.663 58.000 0.102 0.000 1.244 402 F CB -0.094 38.929 39.000 0.038 0.000 1.063 402 F HN -0.336 nan 8.300 nan 0.000 0.582 403 K N 0.599 121.120 120.400 0.202 0.000 1.902 403 K HA -0.317 3.991 4.320 -0.020 0.000 0.144 403 K C 1.651 178.311 176.600 0.099 0.000 0.912 403 K CA 2.107 58.465 56.287 0.118 0.000 0.315 403 K CB -1.540 31.015 32.500 0.092 0.000 0.723 403 K HN 0.386 nan 8.250 nan 0.000 0.785 404 E N 2.209 122.448 120.200 0.067 0.000 2.347 404 E HA -0.116 4.222 4.350 -0.020 0.000 0.196 404 E C 0.537 177.152 176.600 0.024 0.000 1.008 404 E CA 1.559 57.977 56.400 0.031 0.000 0.852 404 E CB -0.128 29.576 29.700 0.005 0.000 0.783 404 E HN 0.372 nan 8.360 nan 0.000 0.505 405 D N 0.983 121.428 120.400 0.075 0.000 2.319 405 D HA 0.212 4.840 4.640 -0.020 0.000 0.230 405 D C 1.412 177.729 176.300 0.029 0.000 1.094 405 D CA 0.635 54.655 54.000 0.034 0.000 0.856 405 D CB 0.443 41.302 40.800 0.098 0.000 0.915 405 D HN 0.300 nan 8.370 nan 0.000 0.517 406 A N 0.811 123.688 122.820 0.095 0.000 1.877 406 A HA -0.223 4.085 4.320 -0.020 0.000 0.216 406 A C 2.021 179.611 177.584 0.010 0.000 1.186 406 A CA 1.350 53.443 52.037 0.093 0.000 0.620 406 A CB -0.242 18.824 19.000 0.110 0.000 0.822 406 A HN 0.102 nan 8.150 nan 0.000 0.443 407 E N 0.083 120.278 120.200 -0.007 0.000 2.110 407 E HA -0.144 4.194 4.350 -0.020 0.000 0.193 407 E C 2.000 178.599 176.600 -0.001 0.000 0.988 407 E CA 1.427 57.829 56.400 0.003 0.000 0.804 407 E CB -0.168 29.520 29.700 -0.020 0.000 0.745 407 E HN 0.606 nan 8.360 nan 0.000 0.458 408 K N -0.353 119.971 120.400 -0.128 0.000 2.026 408 K HA -0.188 4.121 4.320 -0.020 0.000 0.208 408 K C 2.166 178.807 176.600 0.068 0.000 1.048 408 K CA 1.369 57.501 56.287 -0.258 0.000 0.929 408 K CB -0.285 31.906 32.500 -0.515 0.000 0.713 408 K HN 0.159 nan 8.250 nan 0.000 0.439 409 Y N 2.230 122.410 120.300 -0.199 0.000 2.145 409 Y HA -0.262 4.277 4.550 -0.018 0.000 0.286 409 Y C 2.153 178.037 175.900 -0.027 0.000 1.145 409 Y CA 1.667 59.622 58.100 -0.242 0.000 1.148 409 Y CB -0.149 37.769 38.460 -0.904 0.000 0.981 409 Y HN 0.126 nan 8.280 nan 0.000 0.507 410 Q N -1.250 118.393 119.800 -0.261 0.000 2.084 410 Q HA -0.220 4.108 4.340 -0.020 0.000 0.202 410 Q C 2.187 178.186 176.000 -0.002 0.000 0.978 410 Q CA 1.891 57.356 55.803 -0.563 0.000 0.844 410 Q CB -0.547 27.680 28.738 -0.851 0.000 0.898 410 Q HN 0.574 nan 8.270 nan 0.000 0.426 411 F N 0.541 120.623 119.950 0.220 0.000 2.146 411 F HA -0.255 4.263 4.527 -0.015 0.000 0.298 411 F C 2.259 178.220 175.800 0.268 0.000 1.096 411 F CA 1.371 59.627 58.000 0.426 0.000 1.275 411 F CB -0.354 38.894 39.000 0.414 0.000 1.008 411 F HN 0.103 nan 8.300 nan 0.000 0.480 412 Y N -0.117 120.320 120.300 0.229 0.000 2.145 412 Y HA -0.246 4.290 4.550 -0.022 0.000 0.286 412 Y C 2.616 178.451 175.900 -0.107 0.000 1.145 412 Y CA 2.401 60.519 58.100 0.031 0.000 1.148 412 Y CB -1.357 37.156 38.460 0.089 0.000 0.981 412 Y HN 0.246 nan 8.280 nan 0.000 0.507 413 H N -0.222 118.348 119.070 -0.834 0.000 2.321 413 H HA -0.146 4.401 4.556 -0.016 0.000 0.300 413 H C 2.017 177.157 175.328 -0.313 0.000 1.087 413 H CA 2.304 57.866 56.048 -0.810 0.000 1.319 413 H CB -0.515 28.876 29.762 -0.618 0.000 1.379 413 H HN 0.418 nan 8.280 nan 0.000 0.501 414 L N 0.239 121.386 121.223 -0.127 0.000 2.093 414 L HA -0.109 4.219 4.340 -0.020 0.000 0.208 414 L C 2.560 179.277 176.870 -0.255 0.000 1.085 414 L CA 1.868 56.596 54.840 -0.186 0.000 0.755 414 L CB -0.756 41.128 42.059 -0.291 0.000 0.904 414 L HN 0.493 nan 8.230 nan 0.000 0.435 415 S N -1.820 113.667 115.700 -0.356 0.000 2.383 415 S HA -0.209 4.249 4.470 -0.020 0.000 0.227 415 S C 1.786 176.260 174.600 -0.210 0.000 1.026 415 S CA 1.070 59.079 58.200 -0.318 0.000 0.981 415 S CB -0.788 62.131 63.200 -0.469 0.000 0.818 415 S HN 0.585 nan 8.310 nan 0.000 0.472 416 D N 2.223 122.439 120.400 -0.307 0.000 2.144 416 D HA 0.006 4.634 4.640 -0.020 0.000 0.199 416 D C 1.998 178.236 176.300 -0.103 0.000 0.984 416 D CA 1.170 55.036 54.000 -0.222 0.000 0.834 416 D CB -0.451 40.080 40.800 -0.448 0.000 0.955 416 D HN 0.464 nan 8.370 nan 0.000 0.465 417 A N -0.153 122.569 122.820 -0.163 0.000 1.933 417 A HA -0.071 4.237 4.320 -0.020 0.000 0.218 417 A C 2.074 179.798 177.584 0.234 0.000 1.175 417 A CA 1.074 53.096 52.037 -0.023 0.000 0.628 417 A CB -0.692 18.303 19.000 -0.009 0.000 0.814 417 A HN 0.390 nan 8.150 nan 0.000 0.444 418 L N -0.503 120.849 121.223 0.216 0.000 2.095 418 L HA 0.092 4.420 4.340 -0.020 0.000 0.204 418 L C 2.198 179.151 176.870 0.139 0.000 1.080 418 L CA 1.346 56.312 54.840 0.210 0.000 0.759 418 L CB -0.503 41.576 42.059 0.033 0.000 0.914 418 L HN 0.368 nan 8.230 nan 0.000 0.439 419 L N -1.442 119.835 121.223 0.090 0.000 2.191 419 L HA -0.230 4.098 4.340 -0.020 0.000 0.212 419 L C 2.400 179.366 176.870 0.160 0.000 1.103 419 L CA 1.151 56.045 54.840 0.091 0.000 0.769 419 L CB -0.647 41.447 42.059 0.058 0.000 0.908 419 L HN 0.313 nan 8.230 nan 0.000 0.438 420 F N 0.594 120.589 119.950 0.074 0.000 2.234 420 F HA -0.176 4.389 4.527 0.064 0.000 0.299 420 F C 2.061 177.968 175.800 0.179 0.000 1.087 420 F CA 1.216 59.296 58.000 0.134 0.000 1.340 420 F CB -0.161 38.874 39.000 0.059 0.000 1.031 420 F HN -0.104 nan 8.300 nan 0.000 0.500 421 L N 0.506 121.699 121.223 -0.049 0.000 1.989 421 L HA -0.191 4.137 4.340 -0.020 0.000 0.211 421 L C -0.337 176.409 176.870 -0.207 0.000 1.071 421 L CA 1.684 56.437 54.840 -0.145 0.000 0.749 421 L CB -2.187 39.905 42.059 0.055 0.000 0.890 421 L HN 0.108 nan 8.230 nan 0.000 0.431 422 P HA -0.210 nan 4.420 nan 0.000 0.218 422 P C 1.287 178.493 177.300 -0.157 0.000 1.149 422 P CA 1.239 64.289 63.100 -0.083 0.000 0.817 422 P CB -0.048 31.701 31.700 0.083 0.000 0.785 423 Y N 0.533 120.730 120.300 -0.172 0.000 2.220 423 Y HA -0.025 4.699 4.550 0.289 0.000 0.291 423 Y C 2.392 178.236 175.900 -0.093 0.000 1.129 423 Y CA 1.938 60.007 58.100 -0.051 0.000 1.161 423 Y CB -1.112 37.399 38.460 0.085 0.000 0.997 423 Y HN -0.144 nan 8.280 nan 0.000 0.522 424 G N 0.048 108.555 108.800 -0.489 0.000 2.418 424 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.217 424 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.217 424 G C 1.668 176.490 174.900 -0.131 0.000 1.158 424 G CA 1.906 46.814 45.100 -0.320 0.000 0.771 424 G HN 0.532 nan 8.290 nan 0.000 0.545 425 V N -1.063 118.692 119.914 -0.264 0.000 2.548 425 V HA 0.190 4.298 4.120 -0.020 0.000 0.249 425 V C 2.902 178.769 176.094 -0.377 0.000 1.055 425 V CA 1.645 63.797 62.300 -0.247 0.000 1.065 425 V CB -0.887 30.722 31.823 -0.357 0.000 0.681 425 V HN 0.393 nan 8.190 nan 0.000 0.462 426 A N 0.748 123.230 122.820 -0.562 0.000 1.883 426 A HA -0.116 4.192 4.320 -0.020 0.000 0.217 426 A C 2.413 180.035 177.584 0.063 0.000 1.186 426 A CA 2.424 54.266 52.037 -0.324 0.000 0.624 426 A CB -1.049 17.802 19.000 -0.248 0.000 0.822 426 A HN 0.462 nan 8.150 nan 0.000 0.444 427 V N 0.515 120.431 119.914 0.002 0.000 2.332 427 V HA -0.296 3.812 4.120 -0.020 0.000 0.248 427 V C 2.331 178.549 176.094 0.206 0.000 1.055 427 V CA 2.636 64.969 62.300 0.056 0.000 1.038 427 V CB -0.854 30.676 31.823 -0.487 0.000 0.651 427 V HN 0.792 nan 8.190 nan 0.000 0.450 428 D N -0.293 120.244 120.400 0.229 0.000 2.117 428 D HA -0.231 4.397 4.640 -0.020 0.000 0.198 428 D C 2.186 178.791 176.300 0.509 0.000 0.982 428 D CA 1.551 55.783 54.000 0.388 0.000 0.828 428 D CB -0.091 40.953 40.800 0.406 0.000 0.967 428 D HN 0.536 nan 8.370 nan 0.000 0.464 429 E N -1.259 119.163 120.200 0.371 0.000 2.077 429 E HA -0.205 4.133 4.350 -0.020 0.000 0.193 429 E C 1.812 178.673 176.600 0.435 0.000 0.989 429 E CA 0.795 57.428 56.400 0.389 0.000 0.800 429 E CB -0.304 29.572 29.700 0.292 0.000 0.746 429 E HN 0.398 nan 8.360 nan 0.000 0.452 430 F N 1.663 121.755 119.950 0.238 0.000 2.102 430 F HA -0.197 4.328 4.527 -0.005 0.000 0.298 430 F C 2.094 177.984 175.800 0.150 0.000 1.105 430 F CA 1.782 59.895 58.000 0.189 0.000 1.239 430 F CB -0.300 38.829 39.000 0.215 0.000 0.991 430 F HN 0.030 nan 8.300 nan 0.000 0.474 431 Q N -0.930 118.867 119.800 -0.005 0.000 2.170 431 Q HA -0.207 4.121 4.340 -0.020 0.000 0.203 431 Q C 2.155 178.133 176.000 -0.037 0.000 0.976 431 Q CA 1.502 57.141 55.803 -0.273 0.000 0.858 431 Q CB -0.457 28.086 28.738 -0.326 0.000 0.907 431 Q HN 0.611 nan 8.270 nan 0.000 0.433 432 H N -0.723 118.542 119.070 0.325 0.000 2.357 432 H HA -0.118 4.420 4.556 -0.030 0.000 0.301 432 H C 1.918 177.356 175.328 0.184 0.000 1.082 432 H CA 1.232 57.535 56.048 0.425 0.000 1.342 432 H CB -0.203 29.793 29.762 0.390 0.000 1.389 432 H HN 0.257 nan 8.280 nan 0.000 0.511 433 F N 1.682 121.697 119.950 0.108 0.000 2.102 433 F HA -0.206 4.310 4.527 -0.018 0.000 0.298 433 F C 2.302 177.996 175.800 -0.177 0.000 1.105 433 F CA 0.914 58.904 58.000 -0.017 0.000 1.239 433 F CB -0.649 38.330 39.000 -0.036 0.000 0.991 433 F HN -0.185 nan 8.300 nan 0.000 0.474 434 V N -0.194 119.451 119.914 -0.447 0.000 2.255 434 V HA -0.349 3.760 4.120 -0.020 0.000 0.247 434 V C 2.111 177.782 176.094 -0.706 0.000 1.051 434 V CA 2.350 64.208 62.300 -0.736 0.000 1.018 434 V CB -1.035 30.147 31.823 -1.068 0.000 0.641 434 V HN 0.427 nan 8.190 nan 0.000 0.445 435 Y N -0.016 120.167 120.300 -0.195 0.000 2.519 435 Y HA 0.012 4.549 4.550 -0.023 0.000 0.287 435 Y C 2.387 178.252 175.900 -0.058 0.000 1.128 435 Y CA 0.638 58.701 58.100 -0.062 0.000 1.282 435 Y CB -0.283 38.287 38.460 0.184 0.000 1.027 435 Y HN 0.345 nan 8.280 nan 0.000 0.551 436 E N -0.245 119.949 120.200 -0.011 0.000 2.371 436 E HA 0.002 4.340 4.350 -0.020 0.000 0.194 436 E C 0.044 176.542 176.600 -0.170 0.000 1.012 436 E CA 0.320 56.698 56.400 -0.037 0.000 0.860 436 E CB 0.120 29.822 29.700 0.003 0.000 0.811 436 E HN 0.359 nan 8.360 nan 0.000 0.502 437 N N 1.061 119.540 118.700 -0.369 0.000 2.757 437 N HA 0.087 4.815 4.740 -0.020 0.000 0.296 437 N C -2.219 173.094 175.510 -0.328 0.000 1.874 437 N CA -0.777 52.031 53.050 -0.404 0.000 0.885 437 N CB 1.269 39.304 38.487 -0.754 0.000 1.242 437 N HN 0.082 nan 8.380 nan 0.000 0.488 438 P HA -0.089 nan 4.420 nan 0.000 0.223 438 P C 0.506 177.741 177.300 -0.107 0.000 1.144 438 P CA 1.067 64.081 63.100 -0.144 0.000 0.783 438 P CB 0.458 32.123 31.700 -0.058 0.000 0.771 439 N N -0.105 118.544 118.700 -0.084 0.000 2.398 439 N HA 0.095 4.823 4.740 -0.020 0.000 0.188 439 N C 0.736 176.237 175.510 -0.015 0.000 1.122 439 N CA 0.070 53.097 53.050 -0.038 0.000 0.866 439 N CB -0.111 38.364 38.487 -0.020 0.000 0.970 439 N HN 0.132 nan 8.380 nan 0.000 0.462 440 A N 1.241 124.040 122.820 -0.035 0.000 2.477 440 A HA 0.273 4.581 4.320 -0.020 0.000 0.246 440 A C 1.028 178.658 177.584 0.078 0.000 1.078 440 A CA -0.275 51.794 52.037 0.055 0.000 0.770 440 A CB 0.012 19.077 19.000 0.108 0.000 1.011 440 A HN 0.290 nan 8.150 nan 0.000 0.494 441 T N 0.751 115.372 114.554 0.111 0.000 2.788 441 T HA 0.373 4.711 4.350 -0.020 0.000 0.287 441 T C -1.891 172.911 174.700 0.171 0.000 1.007 441 T CA -1.210 60.962 62.100 0.118 0.000 1.005 441 T CB 0.481 69.415 68.868 0.110 0.000 1.012 441 T HN 0.318 nan 8.240 nan 0.000 0.530 442 P HA -0.037 nan 4.420 nan 0.000 0.216 442 P C 1.556 179.018 177.300 0.270 0.000 1.150 442 P CA 1.469 64.731 63.100 0.270 0.000 0.837 442 P CB -0.272 31.580 31.700 0.254 0.000 0.786 443 A N -0.186 122.755 122.820 0.201 0.000 1.929 443 A HA -0.186 4.122 4.320 -0.020 0.000 0.216 443 A C 2.065 179.752 177.584 0.172 0.000 1.176 443 A CA 1.422 53.563 52.037 0.174 0.000 0.628 443 A CB -1.033 18.045 19.000 0.129 0.000 0.816 443 A HN 0.176 nan 8.150 nan 0.000 0.444 444 E N -0.470 119.833 120.200 0.172 0.000 2.208 444 E HA -0.124 4.214 4.350 -0.020 0.000 0.193 444 E C 2.217 178.936 176.600 0.199 0.000 0.988 444 E CA 0.685 57.185 56.400 0.168 0.000 0.828 444 E CB -0.109 29.704 29.700 0.188 0.000 0.763 444 E HN 0.518 nan 8.360 nan 0.000 0.478 445 R N 0.911 121.576 120.500 0.275 0.000 2.092 445 R HA -0.057 4.271 4.340 -0.020 0.000 0.231 445 R C 2.147 178.645 176.300 0.331 0.000 1.119 445 R CA 1.050 57.352 56.100 0.337 0.000 0.970 445 R CB -0.010 30.494 30.300 0.339 0.000 0.864 445 R HN 0.014 nan 8.270 nan 0.000 0.440 446 K N 0.513 121.123 120.400 0.350 0.000 2.097 446 K HA -0.164 4.144 4.320 -0.020 0.000 0.205 446 K C 2.169 178.897 176.600 0.213 0.000 1.050 446 K CA 1.333 57.841 56.287 0.368 0.000 0.938 446 K CB 0.015 32.690 32.500 0.291 0.000 0.718 446 K HN 0.221 nan 8.250 nan 0.000 0.442 447 Q N 0.182 120.056 119.800 0.122 0.000 2.084 447 Q HA -0.138 4.190 4.340 -0.020 0.000 0.202 447 Q C 2.169 178.141 176.000 -0.047 0.000 0.978 447 Q CA 1.552 57.375 55.803 0.034 0.000 0.844 447 Q CB -0.176 28.574 28.738 0.019 0.000 0.898 447 Q HN 0.337 nan 8.270 nan 0.000 0.426 448 A N 0.963 123.713 122.820 -0.117 0.000 1.902 448 A HA -0.200 4.108 4.320 -0.020 0.000 0.217 448 A C 1.767 179.277 177.584 -0.122 0.000 1.181 448 A CA 1.130 52.971 52.037 -0.327 0.000 0.623 448 A CB -1.119 17.311 19.000 -0.950 0.000 0.818 448 A HN 0.728 nan 8.150 nan 0.000 0.443 449 W N 0.773 121.978 121.300 -0.158 0.000 2.355 449 W HA -0.215 4.253 4.660 -0.321 0.000 0.309 449 W C 2.180 178.636 176.519 -0.106 0.000 1.206 449 W CA 2.069 59.247 57.345 -0.278 0.000 1.284 449 W CB -0.275 28.837 29.460 -0.580 0.000 1.145 449 W HN 0.333 nan 8.180 nan 0.000 0.502 450 R N 1.264 121.660 120.500 -0.173 0.000 2.091 450 R HA -0.153 4.175 4.340 -0.020 0.000 0.238 450 R C 2.501 178.639 176.300 -0.271 0.000 1.136 450 R CA 2.627 58.604 56.100 -0.205 0.000 0.959 450 R CB -1.184 29.101 30.300 -0.026 0.000 0.856 450 R HN 0.152 nan 8.270 nan 0.000 0.437 451 A N 0.189 122.878 122.820 -0.219 0.000 1.877 451 A HA -0.107 4.202 4.320 -0.020 0.000 0.216 451 A C 2.297 179.732 177.584 -0.248 0.000 1.186 451 A CA 1.651 53.570 52.037 -0.198 0.000 0.620 451 A CB -0.587 18.317 19.000 -0.160 0.000 0.822 451 A HN 0.360 nan 8.150 nan 0.000 0.443 452 I N -0.705 119.685 120.570 -0.300 0.000 2.226 452 I HA -0.253 3.905 4.170 -0.020 0.000 0.245 452 I C 2.555 178.465 176.117 -0.344 0.000 1.100 452 I CA 1.760 62.905 61.300 -0.258 0.000 1.374 452 I CB -0.303 37.572 38.000 -0.209 0.000 1.057 452 I HN 0.534 nan 8.210 nan 0.000 0.413 453 E N 1.208 121.009 120.200 -0.665 0.000 2.077 453 E HA -0.235 4.103 4.350 -0.020 0.000 0.193 453 E C 2.338 178.777 176.600 -0.268 0.000 0.989 453 E CA 1.155 57.217 56.400 -0.565 0.000 0.800 453 E CB 0.077 29.345 29.700 -0.721 0.000 0.746 453 E HN 0.364 nan 8.360 nan 0.000 0.452 454 R N 0.200 120.550 120.500 -0.250 0.000 2.148 454 R HA -0.087 4.241 4.340 -0.020 0.000 0.227 454 R C 2.425 178.612 176.300 -0.190 0.000 1.103 454 R CA 1.179 57.167 56.100 -0.186 0.000 0.983 454 R CB -0.096 30.108 30.300 -0.160 0.000 0.874 454 R HN 0.078 nan 8.270 nan 0.000 0.451 455 K N -0.041 120.215 120.400 -0.239 0.000 2.031 455 K HA -0.137 4.171 4.320 -0.020 0.000 0.205 455 K C 1.241 177.603 176.600 -0.397 0.000 1.049 455 K CA 1.365 57.446 56.287 -0.343 0.000 0.939 455 K CB 0.049 32.277 32.500 -0.453 0.000 0.717 455 K HN 0.110 nan 8.250 nan 0.000 0.438 456 Y N -0.551 119.662 120.300 -0.146 0.000 2.503 456 Y HA 0.162 4.733 4.550 0.034 0.000 0.278 456 Y C 0.560 176.408 175.900 -0.087 0.000 1.111 456 Y CA 0.400 58.435 58.100 -0.108 0.000 1.270 456 Y CB 0.532 38.931 38.460 -0.102 0.000 1.063 456 Y HN -0.033 nan 8.280 nan 0.000 0.548 457 M N 0.910 120.520 119.600 0.016 0.000 2.693 457 M HA 0.256 4.724 4.480 -0.020 0.000 0.224 457 M C -1.966 174.275 176.300 -0.098 0.000 1.149 457 M CA -1.403 53.880 55.300 -0.029 0.000 0.622 457 M CB 1.224 33.807 32.600 -0.028 0.000 1.443 457 M HN -0.211 nan 8.290 nan 0.000 0.431 458 P HA -0.147 nan 4.420 nan 0.000 0.221 458 P C 0.735 177.967 177.300 -0.114 0.000 1.145 458 P CA 1.450 64.482 63.100 -0.112 0.000 0.795 458 P CB -0.114 31.524 31.700 -0.103 0.000 0.775 459 T N -4.897 109.590 114.554 -0.111 0.000 3.134 459 T HA 0.209 4.547 4.350 -0.020 0.000 0.260 459 T C 0.601 175.206 174.700 -0.158 0.000 1.027 459 T CA -0.557 61.474 62.100 -0.115 0.000 0.913 459 T CB -0.175 68.641 68.868 -0.086 0.000 1.046 459 T HN -0.021 nan 8.240 nan 0.000 0.553 460 K N 1.785 122.056 120.400 -0.214 0.000 2.436 460 K HA 0.106 4.415 4.320 -0.020 0.000 0.275 460 K C -0.869 175.508 176.600 -0.371 0.000 0.999 460 K CA -0.062 56.023 56.287 -0.337 0.000 0.980 460 K CB 0.327 32.539 32.500 -0.481 0.000 0.919 460 K HN 0.110 nan 8.250 nan 0.000 0.484 461 D N 3.742 123.916 120.400 -0.376 0.000 2.469 461 D HA 0.110 4.738 4.640 -0.020 0.000 0.251 461 D C -0.587 175.589 176.300 -0.207 0.000 1.173 461 D CA -0.395 53.454 54.000 -0.252 0.000 0.882 461 D CB 0.545 41.258 40.800 -0.146 0.000 1.129 461 D HN 0.456 nan 8.370 nan 0.000 0.549 462 Y N 1.529 121.783 120.300 -0.077 0.000 2.529 462 Y HA 0.072 4.598 4.550 -0.041 0.000 0.290 462 Y C 0.935 176.844 175.900 0.015 0.000 1.177 462 Y CA -0.250 57.749 58.100 -0.169 0.000 1.305 462 Y CB -0.227 38.036 38.460 -0.328 0.000 1.047 462 Y HN 0.447 nan 8.280 nan 0.000 0.522 463 D N 0.465 120.981 120.400 0.194 0.000 2.692 463 D HA -0.205 4.424 4.640 -0.020 0.000 0.233 463 D C 1.339 177.759 176.300 0.200 0.000 1.172 463 D CA 1.354 55.475 54.000 0.202 0.000 0.636 463 D CB -1.095 39.875 40.800 0.284 0.000 1.028 463 D HN 0.653 nan 8.370 nan 0.000 0.419 464 G N 0.179 109.059 108.800 0.133 0.000 2.162 464 G HA2 -0.387 3.561 3.960 -0.020 0.000 0.260 464 G HA3 -0.387 3.561 3.960 -0.020 0.000 0.260 464 G C 0.250 175.205 174.900 0.091 0.000 0.976 464 G CA 0.177 45.339 45.100 0.103 0.000 0.655 464 G HN 0.696 nan 8.290 nan 0.000 0.533 465 N N 0.936 119.679 118.700 0.071 0.000 2.406 465 N HA 0.178 4.906 4.740 -0.020 0.000 0.265 465 N C 1.143 176.627 175.510 -0.042 0.000 1.203 465 N CA 0.695 53.752 53.050 0.012 0.000 0.945 465 N CB 0.696 39.092 38.487 -0.151 0.000 1.165 465 N HN 0.341 nan 8.380 nan 0.000 0.485 466 D N 3.292 123.706 120.400 0.024 0.000 2.104 466 D HA -0.266 4.363 4.640 -0.020 0.000 0.194 466 D C 1.547 177.849 176.300 0.004 0.000 0.994 466 D CA 1.509 55.522 54.000 0.023 0.000 0.830 466 D CB -0.125 40.710 40.800 0.059 0.000 0.959 466 D HN 0.682 nan 8.370 nan 0.000 0.452 467 Y N 0.648 120.896 120.300 -0.087 0.000 2.165 467 Y HA -0.161 4.380 4.550 -0.015 0.000 0.286 467 Y C 1.878 177.643 175.900 -0.225 0.000 1.155 467 Y CA 1.584 59.623 58.100 -0.102 0.000 1.164 467 Y CB -0.296 38.135 38.460 -0.048 0.000 0.978 467 Y HN 0.074 nan 8.280 nan 0.000 0.513 468 L N -0.480 120.476 121.223 -0.445 0.000 2.095 468 L HA -0.109 4.219 4.340 -0.020 0.000 0.204 468 L C 2.472 178.937 176.870 -0.675 0.000 1.080 468 L CA 1.088 55.380 54.840 -0.912 0.000 0.759 468 L CB -0.542 40.557 42.059 -1.599 0.000 0.914 468 L HN 0.094 nan 8.230 nan 0.000 0.439 469 E N 0.662 120.653 120.200 -0.349 0.000 2.204 469 E HA -0.162 4.176 4.350 -0.020 0.000 0.195 469 E C 2.193 178.754 176.600 -0.064 0.000 0.990 469 E CA 0.988 57.335 56.400 -0.088 0.000 0.821 469 E CB -0.010 29.681 29.700 -0.015 0.000 0.750 469 E HN 0.387 nan 8.360 nan 0.000 0.477 470 R N -0.956 119.480 120.500 -0.106 0.000 2.276 470 R HA 0.023 4.351 4.340 -0.020 0.000 0.203 470 R C 0.921 177.204 176.300 -0.029 0.000 1.017 470 R CA 0.668 56.738 56.100 -0.051 0.000 1.010 470 R CB 0.287 30.563 30.300 -0.040 0.000 0.900 470 R HN 0.178 nan 8.270 nan 0.000 0.469 471 G N -0.420 108.339 108.800 -0.070 0.000 2.173 471 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.174 471 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.174 471 G C 0.440 175.346 174.900 0.010 0.000 1.025 471 G CA -0.201 44.987 45.100 0.146 0.000 0.706 471 G HN 0.445 nan 8.290 nan 0.000 0.499 472 G N -0.429 108.049 108.800 -0.537 0.000 3.088 472 G HA2 0.326 4.274 3.960 -0.020 0.000 0.217 472 G HA3 0.326 4.274 3.960 -0.020 0.000 0.217 472 G C 1.168 175.498 174.900 -0.951 0.000 1.159 472 G CA 0.833 45.288 45.100 -1.075 0.000 0.760 472 G HN 0.524 nan 8.290 nan 0.000 0.550 473 F N 1.916 121.433 119.950 -0.722 0.000 2.202 473 F HA -0.099 4.362 4.527 -0.110 0.000 0.301 473 F C 2.378 177.812 175.800 -0.610 0.000 1.082 473 F CA 1.347 59.035 58.000 -0.521 0.000 1.313 473 F CB -0.030 38.901 39.000 -0.114 0.000 1.024 473 F HN 0.492 nan 8.300 nan 0.000 0.495 474 W N 0.531 121.158 121.300 -1.121 0.000 2.465 474 W HA -0.128 4.500 4.660 -0.052 0.000 0.268 474 W C 1.450 177.529 176.519 -0.734 0.000 1.242 474 W CA 0.811 57.397 57.345 -1.264 0.000 1.248 474 W CB -1.514 26.809 29.460 -1.895 0.000 1.118 474 W HN 0.198 nan 8.180 nan 0.000 0.587 475 Q N 1.498 120.498 119.800 -1.334 0.000 2.291 475 Q HA -0.183 4.145 4.340 -0.020 0.000 0.206 475 Q C 2.204 177.842 176.000 -0.604 0.000 0.976 475 Q CA 2.170 57.401 55.803 -0.952 0.000 0.875 475 Q CB -0.380 27.762 28.738 -0.993 0.000 0.927 475 Q HN 0.530 nan 8.270 nan 0.000 0.450 476 R N 0.124 120.103 120.500 -0.868 0.000 2.307 476 R HA -0.007 4.321 4.340 -0.020 0.000 0.199 476 R C 0.663 176.838 176.300 -0.208 0.000 1.000 476 R CA 0.298 55.935 56.100 -0.771 0.000 1.023 476 R CB 0.064 29.721 30.300 -1.072 0.000 0.908 476 R HN -0.083 nan 8.270 nan 0.000 0.473 477 Q N 1.904 121.613 119.800 -0.152 0.000 2.423 477 Q HA 0.098 4.426 4.340 -0.020 0.000 0.235 477 Q C 0.689 176.837 176.000 0.247 0.000 1.100 477 Q CA -0.101 55.724 55.803 0.036 0.000 0.908 477 Q CB 1.233 29.900 28.738 -0.119 0.000 1.312 477 Q HN 0.378 nan 8.270 nan 0.000 0.497 478 S N 3.183 119.110 115.700 0.377 0.000 2.374 478 S HA -0.287 4.171 4.470 -0.020 0.000 0.227 478 S C 1.126 175.908 174.600 0.303 0.000 1.037 478 S CA 1.796 60.257 58.200 0.436 0.000 1.024 478 S CB -0.549 62.877 63.200 0.377 0.000 0.861 478 S HN 0.843 nan 8.310 nan 0.000 0.456 479 H N 1.841 121.052 119.070 0.235 0.000 2.390 479 H HA 0.032 4.586 4.556 -0.002 0.000 0.298 479 H C 1.999 177.436 175.328 0.181 0.000 1.106 479 H CA 1.704 57.891 56.048 0.232 0.000 1.297 479 H CB -0.706 29.233 29.762 0.294 0.000 1.375 479 H HN 0.422 nan 8.280 nan 0.000 0.509 480 I N -0.522 120.191 120.570 0.239 0.000 2.208 480 I HA -0.329 3.829 4.170 -0.020 0.000 0.245 480 I C 1.615 177.797 176.117 0.109 0.000 1.097 480 I CA 1.461 62.827 61.300 0.110 0.000 1.363 480 I CB -0.281 37.719 38.000 -0.001 0.000 1.051 480 I HN 0.221 nan 8.210 nan 0.000 0.413 481 Y N 0.647 120.936 120.300 -0.017 0.000 2.176 481 Y HA -0.188 4.347 4.550 -0.025 0.000 0.291 481 Y C 3.091 179.015 175.900 0.039 0.000 1.122 481 Y CA 1.792 59.858 58.100 -0.056 0.000 1.128 481 Y CB -0.908 37.136 38.460 -0.694 0.000 1.005 481 Y HN 0.231 nan 8.280 nan 0.000 0.509 482 T N -3.692 111.002 114.554 0.233 0.000 2.942 482 T HA 0.005 4.343 4.350 -0.020 0.000 0.265 482 T C 0.582 175.395 174.700 0.188 0.000 1.062 482 T CA 1.265 63.492 62.100 0.212 0.000 1.139 482 T CB -0.462 68.534 68.868 0.213 0.000 0.883 482 T HN 0.099 nan 8.240 nan 0.000 0.468 483 T N 2.050 116.744 114.554 0.232 0.000 3.103 483 T HA 0.709 5.047 4.350 -0.020 0.000 0.352 483 T C -0.273 174.594 174.700 0.280 0.000 1.048 483 T CA -0.654 61.600 62.100 0.257 0.000 1.175 483 T CB 0.907 69.993 68.868 0.364 0.000 1.029 483 T HN 0.571 nan 8.240 nan 0.000 0.498 484 A N 2.079 125.017 122.820 0.198 0.000 2.546 484 A HA 0.535 4.843 4.320 -0.020 0.000 0.243 484 A C 0.674 178.377 177.584 0.198 0.000 1.063 484 A CA 0.357 52.461 52.037 0.113 0.000 0.757 484 A CB -0.819 18.215 19.000 0.058 0.000 0.991 484 A HN 0.926 nan 8.150 nan 0.000 0.503 485 F N -1.192 118.889 119.950 0.218 0.000 2.748 485 F HA -0.213 4.301 4.527 -0.021 0.000 0.370 485 F C 0.296 176.218 175.800 0.204 0.000 0.620 485 F CA 1.383 59.456 58.000 0.122 0.000 1.233 485 F CB -2.265 36.668 39.000 -0.112 0.000 1.708 485 F HN 0.774 nan 8.300 nan 0.000 0.298 486 Y N 1.284 121.736 120.300 0.254 0.000 2.627 486 Y HA 0.470 5.015 4.550 -0.008 0.000 0.347 486 Y C 0.013 176.146 175.900 0.387 0.000 1.099 486 Y CA -0.829 57.404 58.100 0.221 0.000 1.408 486 Y CB -0.256 38.330 38.460 0.210 0.000 1.247 486 Y HN 0.276 nan 8.280 nan 0.000 0.506 487 Y N 3.195 123.638 120.300 0.239 0.000 2.731 487 Y HA -0.049 4.480 4.550 -0.035 0.000 0.273 487 Y C 1.497 177.543 175.900 0.242 0.000 1.065 487 Y CA 0.104 58.323 58.100 0.199 0.000 1.118 487 Y CB -0.669 37.878 38.460 0.144 0.000 1.392 487 Y HN 0.329 nan 8.280 nan 0.000 0.528 488 I N 2.098 122.845 120.570 0.295 0.000 2.300 488 I HA -0.330 3.828 4.170 -0.020 0.000 0.252 488 I C 1.251 177.377 176.117 0.015 0.000 1.119 488 I CA 2.517 63.923 61.300 0.176 0.000 1.384 488 I CB -0.354 37.766 38.000 0.200 0.000 1.062 488 I HN 0.363 nan 8.210 nan 0.000 0.426 489 D N -0.879 119.513 120.400 -0.014 0.000 2.158 489 D HA -0.259 4.369 4.640 -0.020 0.000 0.197 489 D C 1.833 178.047 176.300 -0.143 0.000 0.995 489 D CA 1.705 55.623 54.000 -0.136 0.000 0.846 489 D CB -0.361 40.390 40.800 -0.080 0.000 0.941 489 D HN 0.450 nan 8.370 nan 0.000 0.456 490 Y N 0.525 120.837 120.300 0.021 0.000 2.263 490 Y HA -0.111 4.424 4.550 -0.026 0.000 0.292 490 Y C 2.817 178.819 175.900 0.172 0.000 1.130 490 Y CA 1.299 59.436 58.100 0.061 0.000 1.179 490 Y CB -0.998 37.450 38.460 -0.019 0.000 0.998 490 Y HN 0.102 nan 8.280 nan 0.000 0.532 491 T N -2.182 112.553 114.554 0.302 0.000 2.896 491 T HA -0.097 4.241 4.350 -0.020 0.000 0.263 491 T C 1.874 176.645 174.700 0.117 0.000 1.050 491 T CA 1.012 63.275 62.100 0.271 0.000 1.140 491 T CB -0.740 68.310 68.868 0.303 0.000 0.877 491 T HN 0.275 nan 8.240 nan 0.000 0.457 492 L N 1.123 122.233 121.223 -0.188 0.000 2.056 492 L HA 0.115 4.443 4.340 -0.020 0.000 0.207 492 L C 3.369 180.174 176.870 -0.108 0.000 1.078 492 L CA 1.239 55.830 54.840 -0.415 0.000 0.749 492 L CB -0.810 40.842 42.059 -0.678 0.000 0.901 492 L HN 0.365 nan 8.230 nan 0.000 0.433 493 A N -0.425 122.375 122.820 -0.033 0.000 1.930 493 A HA -0.262 4.046 4.320 -0.020 0.000 0.217 493 A C 2.227 179.846 177.584 0.058 0.000 1.175 493 A CA 1.696 53.768 52.037 0.057 0.000 0.627 493 A CB -0.495 18.550 19.000 0.075 0.000 0.815 493 A HN 0.384 nan 8.150 nan 0.000 0.443 494 Q N -0.074 119.747 119.800 0.036 0.000 2.096 494 Q HA -0.141 4.187 4.340 -0.020 0.000 0.204 494 Q C 1.743 177.627 176.000 -0.194 0.000 0.982 494 Q CA 1.748 57.474 55.803 -0.129 0.000 0.850 494 Q CB -0.310 28.378 28.738 -0.084 0.000 0.901 494 Q HN 0.575 nan 8.270 nan 0.000 0.422 495 I N -0.335 120.264 120.570 0.049 0.000 2.361 495 I HA -0.283 3.875 4.170 -0.020 0.000 0.251 495 I C 2.141 178.347 176.117 0.148 0.000 1.133 495 I CA 0.762 62.176 61.300 0.191 0.000 1.413 495 I CB -1.297 36.834 38.000 0.218 0.000 1.073 495 I HN 0.350 nan 8.210 nan 0.000 0.424 496 C N 0.716 120.076 119.300 0.100 0.000 2.466 496 C HA 0.010 4.458 4.460 -0.020 0.000 0.278 496 C C 3.163 178.260 174.990 0.178 0.000 1.288 496 C CA 0.782 59.861 59.018 0.103 0.000 1.722 496 C CB -1.059 26.755 27.740 0.123 0.000 2.017 496 C HN 0.578 nan 8.230 nan 0.000 0.488 497 A N 0.114 123.053 122.820 0.199 0.000 1.933 497 A HA -0.137 4.171 4.320 -0.020 0.000 0.218 497 A C 1.797 179.584 177.584 0.338 0.000 1.175 497 A CA 1.522 53.762 52.037 0.338 0.000 0.628 497 A CB -0.757 18.398 19.000 0.257 0.000 0.814 497 A HN 0.485 nan 8.150 nan 0.000 0.444 498 F N 0.339 120.379 119.950 0.150 0.000 2.216 498 F HA -0.170 4.342 4.527 -0.025 0.000 0.300 498 F C 2.623 178.421 175.800 -0.003 0.000 1.085 498 F CA 1.394 59.343 58.000 -0.085 0.000 1.326 498 F CB -0.785 38.157 39.000 -0.098 0.000 1.027 498 F HN 0.366 nan 8.300 nan 0.000 0.497 499 Q N -1.250 118.667 119.800 0.195 0.000 2.083 499 Q HA -0.150 4.178 4.340 -0.020 0.000 0.198 499 Q C 2.272 178.273 176.000 0.001 0.000 0.969 499 Q CA 1.411 57.238 55.803 0.040 0.000 0.838 499 Q CB -0.432 28.263 28.738 -0.073 0.000 0.900 499 Q HN 0.365 nan 8.270 nan 0.000 0.436 500 F N -0.969 119.013 119.950 0.053 0.000 2.234 500 F HA -0.211 4.303 4.527 -0.022 0.000 0.299 500 F C 2.051 177.686 175.800 -0.275 0.000 1.087 500 F CA 0.545 58.514 58.000 -0.053 0.000 1.340 500 F CB -0.077 38.949 39.000 0.042 0.000 1.031 500 F HN 0.247 nan 8.300 nan 0.000 0.500 501 W N 1.804 122.959 121.300 -0.241 0.000 2.333 501 W HA -0.254 4.399 4.660 -0.011 0.000 0.316 501 W C 2.545 178.821 176.519 -0.406 0.000 1.215 501 W CA 2.253 59.270 57.345 -0.547 0.000 1.278 501 W CB -0.543 28.317 29.460 -1.000 0.000 1.154 501 W HN -0.137 nan 8.180 nan 0.000 0.486 502 K N 0.278 120.527 120.400 -0.252 0.000 2.032 502 K HA -0.237 4.071 4.320 -0.020 0.000 0.209 502 K C 2.309 178.722 176.600 -0.312 0.000 1.048 502 K CA 1.908 57.960 56.287 -0.390 0.000 0.927 502 K CB -0.441 32.002 32.500 -0.096 0.000 0.712 502 K HN 0.107 nan 8.250 nan 0.000 0.441 503 R N 0.385 120.790 120.500 -0.158 0.000 2.096 503 R HA -0.104 4.224 4.340 -0.020 0.000 0.235 503 R C 2.533 178.789 176.300 -0.073 0.000 1.127 503 R CA 1.717 57.775 56.100 -0.071 0.000 0.968 503 R CB -0.339 29.978 30.300 0.029 0.000 0.861 503 R HN 0.418 nan 8.270 nan 0.000 0.440 504 S N 0.351 115.951 115.700 -0.168 0.000 2.442 504 S HA -0.116 4.342 4.470 -0.020 0.000 0.236 504 S C 1.746 176.313 174.600 -0.056 0.000 1.007 504 S CA 0.847 58.957 58.200 -0.151 0.000 0.965 504 S CB -0.082 62.870 63.200 -0.413 0.000 0.773 504 S HN 0.305 nan 8.310 nan 0.000 0.504 505 R N 0.550 120.904 120.500 -0.243 0.000 2.254 505 R HA 0.256 4.585 4.340 -0.020 0.000 0.195 505 R C 2.116 178.354 176.300 -0.105 0.000 0.957 505 R CA 0.798 56.772 56.100 -0.211 0.000 1.024 505 R CB 0.035 30.055 30.300 -0.466 0.000 0.952 505 R HN 0.592 nan 8.270 nan 0.000 0.484 506 E N 0.277 120.424 120.200 -0.088 0.000 2.102 506 E HA 0.004 4.342 4.350 -0.020 0.000 0.190 506 E C 0.235 176.849 176.600 0.024 0.000 0.971 506 E CA 0.504 56.883 56.400 -0.035 0.000 0.821 506 E CB 0.279 29.955 29.700 -0.040 0.000 0.777 506 E HN 0.002 nan 8.360 nan 0.000 0.460 507 N N -0.607 118.128 118.700 0.060 0.000 2.793 507 N HA -0.015 4.713 4.740 -0.020 0.000 0.251 507 N C -0.706 174.917 175.510 0.188 0.000 1.308 507 N CA -0.162 52.958 53.050 0.117 0.000 0.781 507 N CB 0.186 38.732 38.487 0.098 0.000 1.439 507 N HN 0.008 nan 8.380 nan 0.000 0.562 508 Y N 3.303 123.678 120.300 0.125 0.000 2.081 508 Y HA -0.232 4.306 4.550 -0.020 0.000 0.280 508 Y C 2.335 178.425 175.900 0.316 0.000 1.163 508 Y CA 2.462 60.694 58.100 0.219 0.000 1.135 508 Y CB 0.295 38.855 38.460 0.168 0.000 0.970 508 Y HN 0.566 nan 8.280 nan 0.000 0.498 509 K N 0.359 121.022 120.400 0.438 0.000 2.063 509 K HA -0.297 4.011 4.320 -0.020 0.000 0.208 509 K C 2.175 178.951 176.600 0.293 0.000 1.048 509 K CA 2.049 58.563 56.287 0.379 0.000 0.928 509 K CB -0.362 32.308 32.500 0.282 0.000 0.713 509 K HN 0.552 nan 8.250 nan 0.000 0.442 510 E N -0.229 120.105 120.200 0.223 0.000 2.072 510 E HA -0.159 4.179 4.350 -0.020 0.000 0.191 510 E C 1.835 178.560 176.600 0.209 0.000 0.985 510 E CA 0.925 57.434 56.400 0.180 0.000 0.801 510 E CB -0.134 29.650 29.700 0.139 0.000 0.750 510 E HN 0.449 nan 8.360 nan 0.000 0.452 511 A N 1.871 124.839 122.820 0.247 0.000 1.902 511 A HA -0.191 4.117 4.320 -0.020 0.000 0.217 511 A C 2.053 179.859 177.584 0.370 0.000 1.181 511 A CA 1.249 53.520 52.037 0.391 0.000 0.623 511 A CB -1.290 17.936 19.000 0.378 0.000 0.818 511 A HN 0.742 nan 8.150 nan 0.000 0.443 512 W N 1.255 122.561 121.300 0.010 0.000 2.358 512 W HA -0.179 4.468 4.660 -0.021 0.000 0.303 512 W C 1.506 177.990 176.519 -0.058 0.000 1.208 512 W CA 1.740 58.904 57.345 -0.302 0.000 1.274 512 W CB -0.352 28.948 29.460 -0.268 0.000 1.138 512 W HN 0.385 nan 8.180 nan 0.000 0.515 513 N N 1.121 119.806 118.700 -0.025 0.000 2.104 513 N HA -0.190 4.538 4.740 -0.020 0.000 0.190 513 N C 1.097 176.552 175.510 -0.092 0.000 1.024 513 N CA 2.010 55.022 53.050 -0.065 0.000 0.853 513 N CB -0.947 37.590 38.487 0.084 0.000 1.008 513 N HN 0.177 nan 8.380 nan 0.000 0.424 514 D N -0.110 120.319 120.400 0.049 0.000 2.117 514 D HA -0.156 4.472 4.640 -0.020 0.000 0.197 514 D C 1.843 178.210 176.300 0.111 0.000 0.987 514 D CA 0.687 54.775 54.000 0.146 0.000 0.829 514 D CB -0.435 40.560 40.800 0.326 0.000 0.961 514 D HN 0.340 nan 8.370 nan 0.000 0.460 515 Y N 1.239 121.401 120.300 -0.230 0.000 2.181 515 Y HA -0.188 4.349 4.550 -0.022 0.000 0.288 515 Y C 2.171 177.748 175.900 -0.538 0.000 1.146 515 Y CA 1.031 58.783 58.100 -0.581 0.000 1.164 515 Y CB -0.364 37.338 38.460 -1.264 0.000 0.982 515 Y HN -0.076 nan 8.280 nan 0.000 0.515 516 L N -0.189 120.629 121.223 -0.674 0.000 2.046 516 L HA -0.177 4.151 4.340 -0.020 0.000 0.208 516 L C 2.178 178.856 176.870 -0.321 0.000 1.077 516 L CA 2.612 57.132 54.840 -0.534 0.000 0.747 516 L CB -1.204 40.583 42.059 -0.453 0.000 0.896 516 L HN 0.265 nan 8.230 nan 0.000 0.432 517 T N -0.201 114.225 114.554 -0.214 0.000 2.821 517 T HA -0.150 4.188 4.350 -0.020 0.000 0.267 517 T C 1.773 176.410 174.700 -0.104 0.000 1.046 517 T CA 1.470 63.500 62.100 -0.116 0.000 1.139 517 T CB -0.355 68.482 68.868 -0.052 0.000 0.871 517 T HN 0.321 nan 8.240 nan 0.000 0.454 518 L N 1.112 122.267 121.223 -0.113 0.000 1.994 518 L HA -0.055 4.273 4.340 -0.020 0.000 0.208 518 L C 2.469 179.285 176.870 -0.090 0.000 1.071 518 L CA 1.607 56.419 54.840 -0.048 0.000 0.745 518 L CB -1.151 40.917 42.059 0.014 0.000 0.892 518 L HN 0.282 nan 8.230 nan 0.000 0.431 519 C N -0.018 119.104 119.300 -0.298 0.000 2.413 519 C HA -0.167 4.281 4.460 -0.020 0.000 0.276 519 C C 2.706 177.528 174.990 -0.280 0.000 1.236 519 C CA 1.094 59.872 59.018 -0.400 0.000 1.735 519 C CB -1.240 26.146 27.740 -0.591 0.000 2.031 519 C HN 0.513 nan 8.230 nan 0.000 0.474 520 R N 0.552 120.929 120.500 -0.204 0.000 2.293 520 R HA -0.115 4.213 4.340 -0.020 0.000 0.219 520 R C 2.051 178.426 176.300 0.125 0.000 1.091 520 R CA 0.779 56.842 56.100 -0.062 0.000 1.004 520 R CB -0.182 30.057 30.300 -0.101 0.000 0.865 520 R HN 0.631 nan 8.270 nan 0.000 0.469 521 Q N -0.219 119.610 119.800 0.049 0.000 2.378 521 Q HA 0.062 4.390 4.340 -0.020 0.000 0.205 521 Q C 1.419 177.366 176.000 -0.087 0.000 0.954 521 Q CA 0.890 56.729 55.803 0.060 0.000 0.901 521 Q CB -0.098 28.634 28.738 -0.010 0.000 0.981 521 Q HN 0.422 nan 8.270 nan 0.000 0.483 522 G N 0.703 109.449 108.800 -0.090 0.000 2.634 522 G HA2 -0.339 3.609 3.960 -0.020 0.000 0.309 522 G HA3 -0.339 3.609 3.960 -0.020 0.000 0.309 522 G C 0.666 175.422 174.900 -0.240 0.000 1.265 522 G CA 0.270 45.233 45.100 -0.229 0.000 0.998 522 G HN 0.525 nan 8.290 nan 0.000 0.551 523 G N -0.411 108.179 108.800 -0.349 0.000 3.605 523 G HA2 0.465 4.413 3.960 -0.020 0.000 0.277 523 G HA3 0.465 4.413 3.960 -0.020 0.000 0.277 523 G C 1.515 176.058 174.900 -0.596 0.000 1.093 523 G CA 1.363 46.321 45.100 -0.237 0.000 0.821 523 G HN 1.747 nan 8.290 nan 0.000 0.532 524 S N -0.399 114.676 115.700 -1.043 0.000 2.507 524 S HA 0.165 4.623 4.470 -0.020 0.000 0.235 524 S C 0.821 174.993 174.600 -0.714 0.000 0.988 524 S CA 0.340 57.580 58.200 -1.601 0.000 0.944 524 S CB 0.144 62.677 63.200 -1.112 0.000 0.762 524 S HN 0.329 nan 8.310 nan 0.000 0.526 525 K N 1.239 121.419 120.400 -0.366 0.000 2.482 525 K HA 0.535 4.843 4.320 -0.020 0.000 0.257 525 K C -3.111 173.457 176.600 -0.054 0.000 0.969 525 K CA -2.516 53.681 56.287 -0.149 0.000 0.842 525 K CB 2.021 34.467 32.500 -0.091 0.000 1.359 525 K HN -0.021 nan 8.250 nan 0.000 0.441 526 P HA 0.014 nan 4.420 nan 0.000 0.276 526 P C 0.398 177.781 177.300 0.138 0.000 1.252 526 P CA -0.443 62.707 63.100 0.084 0.000 0.802 526 P CB 0.500 32.250 31.700 0.083 0.000 1.035 527 F N 2.087 122.079 119.950 0.070 0.000 2.045 527 F HA -0.308 4.210 4.527 -0.016 0.000 0.297 527 F C 2.267 178.118 175.800 0.086 0.000 1.114 527 F CA 3.394 61.452 58.000 0.097 0.000 1.207 527 F CB -1.664 37.444 39.000 0.180 0.000 0.964 527 F HN 0.404 nan 8.300 nan 0.000 0.486 528 T N -2.266 112.207 114.554 -0.136 0.000 2.803 528 T HA -0.218 4.120 4.350 -0.020 0.000 0.269 528 T C 1.762 176.354 174.700 -0.180 0.000 1.052 528 T CA 1.713 63.659 62.100 -0.257 0.000 1.136 528 T CB -0.718 68.135 68.868 -0.026 0.000 0.864 528 T HN 0.553 nan 8.240 nan 0.000 0.467 529 E N 0.826 120.975 120.200 -0.085 0.000 2.107 529 E HA 0.086 4.424 4.350 -0.020 0.000 0.191 529 E C 2.230 178.785 176.600 -0.075 0.000 0.982 529 E CA 0.723 57.087 56.400 -0.061 0.000 0.809 529 E CB -0.249 29.435 29.700 -0.026 0.000 0.756 529 E HN 0.480 nan 8.360 nan 0.000 0.459 530 L N 0.472 121.649 121.223 -0.076 0.000 2.083 530 L HA -0.167 4.161 4.340 -0.020 0.000 0.209 530 L C 2.431 179.248 176.870 -0.089 0.000 1.083 530 L CA 0.610 55.422 54.840 -0.047 0.000 0.752 530 L CB -0.349 41.721 42.059 0.017 0.000 0.899 530 L HN 0.053 nan 8.230 nan 0.000 0.433 531 V N -0.339 119.444 119.914 -0.220 0.000 2.343 531 V HA -0.254 3.855 4.120 -0.020 0.000 0.247 531 V C 2.737 178.745 176.094 -0.144 0.000 1.051 531 V CA 1.553 63.709 62.300 -0.240 0.000 1.036 531 V CB -0.579 30.980 31.823 -0.439 0.000 0.654 531 V HN 0.413 nan 8.190 nan 0.000 0.451 532 R N -0.256 120.170 120.500 -0.123 0.000 2.075 532 R HA -0.059 4.270 4.340 -0.020 0.000 0.232 532 R C 2.247 178.518 176.300 -0.047 0.000 1.126 532 R CA 1.051 57.105 56.100 -0.076 0.000 0.963 532 R CB -1.196 29.069 30.300 -0.058 0.000 0.858 532 R HN 0.437 nan 8.270 nan 0.000 0.435 533 V N 1.310 121.203 119.914 -0.036 0.000 2.392 533 V HA -0.219 3.889 4.120 -0.020 0.000 0.249 533 V C 2.152 178.253 176.094 0.011 0.000 1.059 533 V CA 1.989 64.284 62.300 -0.009 0.000 1.051 533 V CB -0.673 31.148 31.823 -0.003 0.000 0.658 533 V HN 0.339 nan 8.190 nan 0.000 0.455 534 A N -0.602 122.227 122.820 0.015 0.000 2.251 534 A HA 0.102 4.410 4.320 -0.020 0.000 0.209 534 A C 1.141 178.699 177.584 -0.043 0.000 1.187 534 A CA 0.656 52.728 52.037 0.059 0.000 0.823 534 A CB -0.671 18.414 19.000 0.143 0.000 0.846 534 A HN 0.682 nan 8.150 nan 0.000 0.486 535 N N -1.344 117.323 118.700 -0.055 0.000 2.735 535 N HA -0.147 4.581 4.740 -0.020 0.000 0.248 535 N C -0.523 174.911 175.510 -0.127 0.000 1.083 535 N CA 0.642 53.648 53.050 -0.073 0.000 0.703 535 N CB -1.852 36.608 38.487 -0.045 0.000 1.005 535 N HN 0.510 nan 8.380 nan 0.000 0.550 536 L N 0.047 121.175 121.223 -0.157 0.000 2.416 536 L HA 0.476 4.804 4.340 -0.020 0.000 0.262 536 L C 0.892 177.691 176.870 -0.119 0.000 1.093 536 L CA -0.957 53.772 54.840 -0.185 0.000 0.801 536 L CB 0.622 42.557 42.059 -0.207 0.000 1.191 536 L HN 0.055 nan 8.230 nan 0.000 0.459 537 I N 1.062 121.577 120.570 -0.091 0.000 2.342 537 I HA 0.098 4.256 4.170 -0.020 0.000 0.291 537 I C 0.555 176.646 176.117 -0.043 0.000 1.010 537 I CA 0.103 61.373 61.300 -0.051 0.000 1.308 537 I CB 1.220 39.204 38.000 -0.027 0.000 1.400 537 I HN 0.532 nan 8.210 nan 0.000 0.488 538 S N 8.905 124.584 115.700 -0.035 0.000 2.549 538 S HA 0.144 4.602 4.470 -0.020 0.000 0.286 538 S C -1.031 173.580 174.600 0.018 0.000 1.314 538 S CA -0.819 57.369 58.200 -0.021 0.000 1.062 538 S CB 0.588 63.811 63.200 0.038 0.000 0.865 538 S HN 0.489 nan 8.310 nan 0.000 0.498 539 P HA -0.048 nan 4.420 nan 0.000 0.228 539 P C 0.629 177.870 177.300 -0.097 0.000 1.151 539 P CA 0.972 64.017 63.100 -0.092 0.000 0.770 539 P CB -0.064 31.459 31.700 -0.295 0.000 0.786 540 F N 0.213 120.220 119.950 0.096 0.000 2.789 540 F HA 0.189 4.704 4.527 -0.019 0.000 0.300 540 F C 1.401 177.265 175.800 0.107 0.000 1.132 540 F CA -0.356 57.711 58.000 0.111 0.000 1.404 540 F CB -0.395 38.650 39.000 0.075 0.000 1.114 540 F HN -0.063 nan 8.300 nan 0.000 0.584 541 E N 1.180 121.511 120.200 0.219 0.000 2.338 541 E HA 0.023 4.361 4.350 -0.020 0.000 0.272 541 E C -0.502 176.170 176.600 0.120 0.000 1.029 541 E CA -0.726 55.760 56.400 0.144 0.000 0.872 541 E CB 0.529 30.281 29.700 0.087 0.000 1.015 541 E HN -0.040 nan 8.360 nan 0.000 0.417 542 D N 2.739 123.200 120.400 0.102 0.000 2.525 542 D HA 0.078 4.706 4.640 -0.020 0.000 0.235 542 D C 1.042 177.371 176.300 0.048 0.000 1.137 542 D CA 1.663 55.712 54.000 0.081 0.000 0.868 542 D CB 0.771 41.611 40.800 0.066 0.000 1.180 542 D HN 0.792 nan 8.370 nan 0.000 0.465 543 G N 1.611 110.428 108.800 0.028 0.000 2.212 543 G HA2 -0.406 3.542 3.960 -0.020 0.000 0.266 543 G HA3 -0.406 3.542 3.960 -0.020 0.000 0.266 543 G C 1.511 176.390 174.900 -0.035 0.000 0.978 543 G CA 0.536 45.622 45.100 -0.024 0.000 0.632 543 G HN 0.664 nan 8.290 nan 0.000 0.537 544 C N -0.108 119.197 119.300 0.009 0.000 2.453 544 C HA 0.159 4.607 4.460 -0.020 0.000 0.277 544 C C 2.911 177.905 174.990 0.006 0.000 1.262 544 C CA 2.102 61.130 59.018 0.016 0.000 1.718 544 C CB -1.169 26.602 27.740 0.052 0.000 2.031 544 C HN 0.576 nan 8.230 nan 0.000 0.480 545 V N 2.651 122.575 119.914 0.016 0.000 2.287 545 V HA -0.306 3.802 4.120 -0.020 0.000 0.248 545 V C 2.775 178.804 176.094 -0.109 0.000 1.053 545 V CA 2.616 64.915 62.300 -0.001 0.000 1.027 545 V CB -1.121 30.696 31.823 -0.010 0.000 0.646 545 V HN 0.788 nan 8.190 nan 0.000 0.447 546 Q N 1.066 120.694 119.800 -0.288 0.000 2.119 546 Q HA -0.178 4.150 4.340 -0.020 0.000 0.201 546 Q C 2.253 178.138 176.000 -0.192 0.000 0.972 546 Q CA 2.110 57.672 55.803 -0.402 0.000 0.847 546 Q CB -0.660 27.612 28.738 -0.777 0.000 0.903 546 Q HN 0.697 nan 8.270 nan 0.000 0.433 547 S N 0.571 116.192 115.700 -0.131 0.000 2.387 547 S HA -0.069 4.389 4.470 -0.020 0.000 0.226 547 S C 2.060 176.623 174.600 -0.061 0.000 1.026 547 S CA 0.926 59.079 58.200 -0.078 0.000 0.972 547 S CB -0.560 62.608 63.200 -0.052 0.000 0.814 547 S HN 0.225 nan 8.310 nan 0.000 0.477 548 V N 1.350 121.235 119.914 -0.047 0.000 2.379 548 V HA -0.047 4.061 4.120 -0.020 0.000 0.245 548 V C 2.589 178.604 176.094 -0.131 0.000 1.044 548 V CA 1.464 63.741 62.300 -0.038 0.000 1.036 548 V CB -0.634 31.221 31.823 0.052 0.000 0.664 548 V HN 0.500 nan 8.190 nan 0.000 0.453 549 V N 0.972 120.811 119.914 -0.125 0.000 2.759 549 V HA -0.106 4.002 4.120 -0.020 0.000 0.256 549 V C 2.334 178.333 176.094 -0.159 0.000 1.080 549 V CA 2.055 64.241 62.300 -0.189 0.000 1.101 549 V CB -0.499 31.268 31.823 -0.093 0.000 0.698 549 V HN 0.557 nan 8.190 nan 0.000 0.477 550 G N -0.201 108.536 108.800 -0.105 0.000 2.421 550 G HA2 -0.159 3.789 3.960 -0.020 0.000 0.216 550 G HA3 -0.159 3.789 3.960 -0.020 0.000 0.216 550 G C 1.561 176.432 174.900 -0.047 0.000 1.171 550 G CA 0.766 45.827 45.100 -0.065 0.000 0.775 550 G HN 0.640 nan 8.290 nan 0.000 0.543 551 G N 0.776 109.547 108.800 -0.047 0.000 2.422 551 G HA2 -0.092 3.856 3.960 -0.020 0.000 0.218 551 G HA3 -0.092 3.856 3.960 -0.020 0.000 0.218 551 G C 1.641 176.554 174.900 0.021 0.000 1.140 551 G CA 0.772 45.882 45.100 0.017 0.000 0.775 551 G HN 0.314 nan 8.290 nan 0.000 0.545 552 I N 1.189 121.651 120.570 -0.180 0.000 2.202 552 I HA -0.112 4.046 4.170 -0.020 0.000 0.242 552 I C 2.486 178.529 176.117 -0.122 0.000 1.091 552 I CA 1.317 62.406 61.300 -0.353 0.000 1.368 552 I CB -1.226 36.274 38.000 -0.832 0.000 1.058 552 I HN 0.372 nan 8.210 nan 0.000 0.410 553 E N 1.139 121.273 120.200 -0.110 0.000 2.160 553 E HA -0.189 4.150 4.350 -0.020 0.000 0.195 553 E C 2.299 178.927 176.600 0.047 0.000 0.991 553 E CA 1.384 57.767 56.400 -0.029 0.000 0.810 553 E CB -0.223 29.456 29.700 -0.035 0.000 0.742 553 E HN 0.481 nan 8.360 nan 0.000 0.466 554 G N 0.392 109.230 108.800 0.063 0.000 2.418 554 G HA2 -0.298 3.650 3.960 -0.020 0.000 0.217 554 G HA3 -0.298 3.650 3.960 -0.020 0.000 0.217 554 G C 1.208 176.210 174.900 0.171 0.000 1.158 554 G CA 0.675 45.834 45.100 0.098 0.000 0.771 554 G HN 0.513 nan 8.290 nan 0.000 0.545 555 W N 1.096 122.437 121.300 0.069 0.000 2.381 555 W HA 0.085 4.732 4.660 -0.022 0.000 0.301 555 W C 2.319 178.929 176.519 0.152 0.000 1.205 555 W CA 0.935 58.372 57.345 0.154 0.000 1.285 555 W CB -0.157 29.476 29.460 0.287 0.000 1.133 555 W HN 0.114 nan 8.180 nan 0.000 0.521 556 L N 0.868 122.317 121.223 0.377 0.000 2.017 556 L HA -0.268 4.060 4.340 -0.020 0.000 0.208 556 L C 1.859 178.814 176.870 0.142 0.000 1.073 556 L CA 1.395 56.400 54.840 0.275 0.000 0.745 556 L CB -1.054 41.113 42.059 0.179 0.000 0.894 556 L HN -0.037 nan 8.230 nan 0.000 0.432 557 N N -0.435 118.313 118.700 0.081 0.000 2.571 557 N HA -0.084 4.644 4.740 -0.020 0.000 0.189 557 N C 1.627 177.121 175.510 -0.028 0.000 1.154 557 N CA 1.064 54.135 53.050 0.036 0.000 0.907 557 N CB 0.015 38.521 38.487 0.032 0.000 0.977 557 N HN 0.381 nan 8.380 nan 0.000 0.449 558 S N -1.882 113.757 115.700 -0.100 0.000 2.523 558 S HA 0.174 4.632 4.470 -0.020 0.000 0.217 558 S C 0.529 174.991 174.600 -0.231 0.000 0.996 558 S CA -0.436 57.672 58.200 -0.152 0.000 0.921 558 S CB 0.316 63.417 63.200 -0.165 0.000 0.829 558 S HN -0.158 nan 8.310 nan 0.000 0.495 559 V N 3.070 122.822 119.914 -0.269 0.000 2.465 559 V HA 0.344 4.452 4.120 -0.020 0.000 0.279 559 V C -0.235 175.720 176.094 -0.230 0.000 1.045 559 V CA -0.622 61.501 62.300 -0.294 0.000 0.938 559 V CB 1.235 32.866 31.823 -0.320 0.000 0.986 559 V HN 0.350 nan 8.190 nan 0.000 0.467 560 D N 3.532 123.804 120.400 -0.213 0.000 2.517 560 D HA 0.054 4.682 4.640 -0.020 0.000 0.220 560 D C 1.241 177.393 176.300 -0.246 0.000 1.158 560 D CA -0.284 53.607 54.000 -0.182 0.000 0.992 560 D CB 0.458 41.181 40.800 -0.129 0.000 1.058 560 D HN 0.669 nan 8.370 nan 0.000 0.516 561 D N 2.080 122.270 120.400 -0.350 0.000 2.178 561 D HA -0.231 4.397 4.640 -0.020 0.000 0.202 561 D C 1.108 177.301 176.300 -0.177 0.000 0.974 561 D CA 0.736 54.470 54.000 -0.444 0.000 0.841 561 D CB -0.124 40.209 40.800 -0.778 0.000 0.953 561 D HN 0.510 nan 8.370 nan 0.000 0.478 562 Q N 0.381 120.110 119.800 -0.119 0.000 2.439 562 Q HA -0.048 4.280 4.340 -0.020 0.000 0.211 562 Q C 0.880 176.849 176.000 -0.053 0.000 0.978 562 Q CA 1.097 56.869 55.803 -0.052 0.000 0.897 562 Q CB -0.027 28.687 28.738 -0.041 0.000 0.956 562 Q HN 0.394 nan 8.270 nan 0.000 0.483 563 S N -0.605 115.039 115.700 -0.092 0.000 2.525 563 S HA 0.415 4.873 4.470 -0.020 0.000 0.242 563 S C 0.003 174.520 174.600 -0.139 0.000 1.164 563 S CA -0.616 57.528 58.200 -0.093 0.000 1.154 563 S CB -0.141 63.008 63.200 -0.084 0.000 0.875 563 S HN 0.228 nan 8.310 nan 0.000 0.482 564 L N 0.000 121.115 121.223 -0.179 0.000 2.949 564 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 564 L CA 0.000 54.635 54.840 -0.342 0.000 0.813 564 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502