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 2oq6_1_B DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.694 174.700 -0.010 0.000 1.109 7 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 7 T CB 0.000 68.871 68.868 0.005 0.000 0.612 8 L N 2.870 124.084 121.223 -0.016 0.000 2.290 8 L HA 0.456 4.796 4.340 0.001 0.000 0.284 8 L C 0.638 177.469 176.870 -0.066 0.000 1.078 8 L CA -0.605 54.217 54.840 -0.030 0.000 0.815 8 L CB 1.019 43.067 42.059 -0.018 0.000 1.162 8 L HN 0.461 nan 8.230 nan 0.000 0.435 9 N N 2.658 121.322 118.700 -0.060 0.000 2.688 9 N HA -0.141 4.600 4.740 0.001 0.000 0.258 9 N C -1.835 173.636 175.510 -0.065 0.000 1.016 9 N CA 0.195 53.201 53.050 -0.072 0.000 0.747 9 N CB -0.270 38.152 38.487 -0.108 0.000 0.895 9 N HN 0.361 nan 8.380 nan 0.000 0.543 10 P HA -0.037 nan 4.420 nan 0.000 0.230 10 P C 1.038 178.330 177.300 -0.014 0.000 1.158 10 P CA 1.147 64.232 63.100 -0.026 0.000 0.769 10 P CB -0.128 31.564 31.700 -0.013 0.000 0.807 11 S N -0.542 115.146 115.700 -0.020 0.000 2.496 11 S HA 0.266 4.737 4.470 0.001 0.000 0.224 11 S C 1.420 176.015 174.600 -0.008 0.000 0.996 11 S CA 0.374 58.567 58.200 -0.012 0.000 0.927 11 S CB -1.019 62.170 63.200 -0.019 0.000 0.774 11 S HN 0.216 nan 8.310 nan 0.000 0.524 12 A N 0.861 123.665 122.820 -0.027 0.000 2.832 12 A HA -0.177 4.143 4.320 0.001 0.000 0.280 12 A C 0.419 177.996 177.584 -0.011 0.000 1.464 12 A CA 0.702 52.722 52.037 -0.029 0.000 0.804 12 A CB -1.810 17.202 19.000 0.020 0.000 1.020 12 A HN 0.467 nan 8.150 nan 0.000 0.563 13 R N -0.664 119.821 120.500 -0.024 0.000 2.457 13 R HA 0.543 4.884 4.340 0.001 0.000 0.284 13 R C 0.473 176.763 176.300 -0.017 0.000 1.024 13 R CA -0.773 55.318 56.100 -0.015 0.000 1.025 13 R CB 0.469 30.753 30.300 -0.026 0.000 1.063 13 R HN 0.521 nan 8.270 nan 0.000 0.493 14 I N 3.688 124.260 120.570 0.003 0.000 2.742 14 I HA -0.085 4.085 4.170 0.001 0.000 0.287 14 I C 0.831 176.928 176.117 -0.034 0.000 1.186 14 I CA 0.940 62.244 61.300 0.008 0.000 1.417 14 I CB 0.194 38.203 38.000 0.017 0.000 1.377 14 I HN 0.244 nan 8.210 nan 0.000 0.556 15 M N 5.418 125.000 119.600 -0.029 0.000 2.478 15 M HA 0.408 4.889 4.480 0.001 0.000 0.327 15 M C -0.241 175.934 176.300 -0.207 0.000 1.187 15 M CA -0.353 54.847 55.300 -0.168 0.000 1.022 15 M CB 1.786 34.253 32.600 -0.221 0.000 1.629 15 M HN 0.450 nan 8.290 nan 0.000 0.461 16 T N 1.868 116.177 114.554 -0.408 0.000 2.841 16 T HA 0.697 5.048 4.350 0.001 0.000 0.283 16 T C -1.159 173.200 174.700 -0.568 0.000 1.000 16 T CA -0.440 61.467 62.100 -0.321 0.000 0.977 16 T CB 0.791 69.555 68.868 -0.174 0.000 0.979 16 T HN 0.292 nan 8.240 nan 0.000 0.446 17 F N 1.344 121.242 119.950 -0.086 0.000 2.546 17 F HA 0.535 5.062 4.527 0.001 0.000 0.320 17 F C -0.641 175.030 175.800 -0.215 0.000 1.076 17 F CA -1.066 56.968 58.000 0.057 0.000 0.928 17 F CB 1.691 40.844 39.000 0.256 0.000 1.189 17 F HN 0.524 nan 8.300 nan 0.000 0.465 18 Y N 2.307 122.759 120.300 0.253 0.000 2.658 18 Y HA 0.321 4.872 4.550 0.001 0.000 0.362 18 Y C -2.257 173.650 175.900 0.012 0.000 1.017 18 Y CA -2.584 55.553 58.100 0.062 0.000 1.134 18 Y CB -0.231 38.239 38.460 0.017 0.000 1.144 18 Y HN 0.254 nan 8.280 nan 0.000 0.655 19 P HA 0.016 nan 4.420 nan 0.000 0.267 19 P C 0.399 177.594 177.300 -0.174 0.000 1.200 19 P CA 0.116 63.103 63.100 -0.188 0.000 0.772 19 P CB 1.055 32.332 31.700 -0.705 0.000 0.855 20 T N -0.754 113.745 114.554 -0.090 0.000 2.788 20 T HA 0.123 4.474 4.350 0.001 0.000 0.287 20 T C 1.317 175.962 174.700 -0.092 0.000 1.007 20 T CA -0.584 61.471 62.100 -0.076 0.000 1.005 20 T CB 0.370 69.225 68.868 -0.022 0.000 1.012 20 T HN 0.205 nan 8.240 nan 0.000 0.530 21 M N 0.602 120.169 119.600 -0.056 0.000 2.106 21 M HA -0.084 4.396 4.480 0.001 0.000 0.259 21 M C 2.130 178.472 176.300 0.069 0.000 1.068 21 M CA 1.691 56.999 55.300 0.013 0.000 1.100 21 M CB -1.137 31.488 32.600 0.040 0.000 1.351 21 M HN 0.756 nan 8.290 nan 0.000 0.404 22 E N 0.003 120.229 120.200 0.043 0.000 2.051 22 E HA -0.211 4.139 4.350 0.001 0.000 0.192 22 E C 2.025 178.660 176.600 0.057 0.000 0.991 22 E CA 1.647 58.078 56.400 0.051 0.000 0.799 22 E CB -0.322 29.401 29.700 0.038 0.000 0.748 22 E HN 0.679 nan 8.360 nan 0.000 0.449 23 E N -0.252 119.971 120.200 0.038 0.000 2.110 23 E HA -0.161 4.189 4.350 0.001 0.000 0.193 23 E C 1.838 178.458 176.600 0.034 0.000 0.988 23 E CA 0.620 57.053 56.400 0.054 0.000 0.804 23 E CB -0.200 29.520 29.700 0.034 0.000 0.745 23 E HN 0.127 nan 8.360 nan 0.000 0.458 24 F N 1.682 121.484 119.950 -0.246 0.000 2.293 24 F HA -0.054 4.473 4.527 0.001 0.000 0.300 24 F C 2.034 177.833 175.800 -0.003 0.000 1.086 24 F CA 1.087 58.885 58.000 -0.336 0.000 1.375 24 F CB 0.098 38.772 39.000 -0.544 0.000 1.045 24 F HN -0.190 nan 8.300 nan 0.000 0.516 25 R N -0.243 120.285 120.500 0.047 0.000 2.091 25 R HA -0.168 4.172 4.340 0.001 0.000 0.238 25 R C 0.591 176.893 176.300 0.005 0.000 1.136 25 R CA 1.167 57.284 56.100 0.027 0.000 0.959 25 R CB -0.619 29.722 30.300 0.068 0.000 0.856 25 R HN 0.091 nan 8.270 nan 0.000 0.437 26 N N 0.670 119.387 118.700 0.029 0.000 2.437 26 N HA -0.043 4.698 4.740 0.001 0.000 0.243 26 N C 0.163 175.653 175.510 -0.033 0.000 1.041 26 N CA -0.048 53.004 53.050 0.003 0.000 0.940 26 N CB 0.651 39.154 38.487 0.027 0.000 1.133 26 N HN -0.039 nan 8.380 nan 0.000 0.506 27 F N 3.729 123.467 119.950 -0.354 0.000 2.060 27 F HA -0.179 4.349 4.527 0.001 0.000 0.295 27 F C 2.378 177.868 175.800 -0.516 0.000 1.120 27 F CA 2.079 59.646 58.000 -0.722 0.000 1.205 27 F CB -0.505 37.833 39.000 -1.104 0.000 0.986 27 F HN 0.569 nan 8.300 nan 0.000 0.470 28 S N 0.348 115.770 115.700 -0.464 0.000 2.399 28 S HA -0.236 4.234 4.470 0.001 0.000 0.231 28 S C 2.220 176.635 174.600 -0.307 0.000 1.022 28 S CA 1.119 59.030 58.200 -0.480 0.000 0.983 28 S CB -0.842 62.230 63.200 -0.212 0.000 0.803 28 S HN 0.558 nan 8.310 nan 0.000 0.480 29 R N -0.422 119.991 120.500 -0.144 0.000 2.092 29 R HA -0.078 4.262 4.340 0.001 0.000 0.231 29 R C 2.195 178.526 176.300 0.053 0.000 1.119 29 R CA 1.293 57.410 56.100 0.029 0.000 0.970 29 R CB -0.486 29.876 30.300 0.103 0.000 0.864 29 R HN 0.512 nan 8.270 nan 0.000 0.440 30 Y N 0.675 120.879 120.300 -0.160 0.000 2.242 30 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 30 Y C 1.889 177.652 175.900 -0.229 0.000 1.137 30 Y CA 1.153 59.180 58.100 -0.121 0.000 1.181 30 Y CB 0.110 38.589 38.460 0.031 0.000 0.989 30 Y HN 0.047 nan 8.280 nan 0.000 0.527 31 I N -0.294 120.024 120.570 -0.419 0.000 2.252 31 I HA -0.260 3.910 4.170 0.001 0.000 0.245 31 I C 2.618 178.585 176.117 -0.251 0.000 1.102 31 I CA 1.418 62.469 61.300 -0.414 0.000 1.385 31 I CB -1.923 35.704 38.000 -0.621 0.000 1.064 31 I HN 0.251 nan 8.210 nan 0.000 0.414 32 A N 0.432 123.146 122.820 -0.176 0.000 1.908 32 A HA -0.299 4.021 4.320 0.001 0.000 0.218 32 A C 2.391 179.925 177.584 -0.084 0.000 1.181 32 A CA 1.833 53.852 52.037 -0.030 0.000 0.627 32 A CB -1.216 17.856 19.000 0.120 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.445 33 Y N 1.479 121.503 120.300 -0.460 0.000 2.114 33 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 33 Y C 2.134 177.579 175.900 -0.759 0.000 1.143 33 Y CA 1.915 59.417 58.100 -0.998 0.000 1.135 33 Y CB -0.425 37.196 38.460 -1.397 0.000 0.980 33 Y HN 0.441 nan 8.280 nan 0.000 0.499 34 I N -1.489 118.439 120.570 -1.069 0.000 2.286 34 I HA -0.211 3.959 4.170 0.001 0.000 0.248 34 I C 1.814 177.635 176.117 -0.495 0.000 1.115 34 I CA 1.980 62.598 61.300 -1.137 0.000 1.392 34 I CB -0.653 36.610 38.000 -1.229 0.000 1.065 34 I HN 0.261 nan 8.210 nan 0.000 0.418 35 E N 1.865 121.906 120.200 -0.265 0.000 2.106 35 E HA -0.179 4.171 4.350 0.001 0.000 0.192 35 E C 2.452 179.016 176.600 -0.059 0.000 0.984 35 E CA 1.706 58.062 56.400 -0.075 0.000 0.806 35 E CB -0.153 29.438 29.700 -0.182 0.000 0.750 35 E HN 0.765 nan 8.360 nan 0.000 0.458 36 S N 0.984 116.584 115.700 -0.167 0.000 2.419 36 S HA -0.163 4.307 4.470 0.001 0.000 0.235 36 S C 1.802 176.320 174.600 -0.137 0.000 1.019 36 S CA 0.842 58.984 58.200 -0.097 0.000 0.982 36 S CB -0.057 63.130 63.200 -0.021 0.000 0.789 36 S HN 0.154 nan 8.310 nan 0.000 0.490 37 Q N 0.491 120.124 119.800 -0.277 0.000 2.403 37 Q HA 0.220 4.560 4.340 0.001 0.000 0.203 37 Q C 1.459 177.428 176.000 -0.051 0.000 0.932 37 Q CA 0.663 56.367 55.803 -0.166 0.000 0.945 37 Q CB 0.181 28.810 28.738 -0.182 0.000 1.045 37 Q HN 0.854 nan 8.270 nan 0.000 0.511 38 G N 0.346 109.124 108.800 -0.036 0.000 2.141 38 G HA2 -0.342 3.618 3.960 0.001 0.000 0.242 38 G HA3 -0.342 3.618 3.960 0.001 0.000 0.242 38 G C 0.993 175.727 174.900 -0.277 0.000 0.982 38 G CA 0.531 45.542 45.100 -0.149 0.000 0.662 38 G HN 0.456 nan 8.290 nan 0.000 0.527 39 A N 0.903 123.664 122.820 -0.098 0.000 1.940 39 A HA -0.069 4.252 4.320 0.001 0.000 0.219 39 A C 2.081 179.328 177.584 -0.562 0.000 1.176 39 A CA 2.282 54.259 52.037 -0.100 0.000 0.631 39 A CB -0.830 18.282 19.000 0.188 0.000 0.814 39 A HN 1.308 nan 8.150 nan 0.000 0.446 40 H N -0.412 118.065 119.070 -0.988 0.000 2.489 40 H HA -0.096 4.461 4.556 0.001 0.000 0.295 40 H C 1.791 176.745 175.328 -0.623 0.000 1.082 40 H CA 1.446 56.612 56.048 -1.470 0.000 1.295 40 H CB -0.548 28.686 29.762 -0.880 0.000 1.380 40 H HN 0.542 nan 8.280 nan 0.000 0.548 41 R N 0.695 120.730 120.500 -0.776 0.000 2.120 41 R HA 0.042 4.382 4.340 0.001 0.000 0.234 41 R C 2.579 178.765 176.300 -0.190 0.000 1.123 41 R CA 1.065 56.914 56.100 -0.418 0.000 0.975 41 R CB -0.139 29.928 30.300 -0.388 0.000 0.866 41 R HN 0.429 nan 8.270 nan 0.000 0.446 42 A N -0.060 122.660 122.820 -0.166 0.000 2.066 42 A HA 0.094 4.415 4.320 0.001 0.000 0.218 42 A C 1.759 179.382 177.584 0.065 0.000 1.157 42 A CA 1.287 53.313 52.037 -0.019 0.000 0.670 42 A CB -0.257 18.745 19.000 0.003 0.000 0.804 42 A HN 0.473 nan 8.150 nan 0.000 0.453 43 G N -2.692 106.134 108.800 0.043 0.000 2.225 43 G HA2 -0.136 3.825 3.960 0.001 0.000 0.254 43 G HA3 -0.136 3.825 3.960 0.001 0.000 0.254 43 G C -0.043 175.080 174.900 0.372 0.000 0.988 43 G CA 0.559 45.781 45.100 0.204 0.000 0.625 43 G HN 1.323 nan 8.290 nan 0.000 0.527 44 L N -0.076 121.348 121.223 0.336 0.000 2.513 44 L HA 0.870 5.210 4.340 0.001 0.000 0.261 44 L C -0.630 176.398 176.870 0.264 0.000 0.945 44 L CA -0.049 54.921 54.840 0.216 0.000 0.848 44 L CB 1.852 43.945 42.059 0.056 0.000 1.334 44 L HN 1.330 nan 8.230 nan 0.000 0.407 45 A N 3.788 126.755 122.820 0.245 0.000 2.515 45 A HA 0.719 5.039 4.320 0.001 0.000 0.298 45 A C -1.529 176.114 177.584 0.099 0.000 1.059 45 A CA -0.724 51.471 52.037 0.263 0.000 0.698 45 A CB 1.674 21.001 19.000 0.544 0.000 1.289 45 A HN 0.639 nan 8.150 nan 0.000 0.404 46 K N 1.510 121.957 120.400 0.079 0.000 2.156 46 K HA 0.643 4.963 4.320 0.001 0.000 0.271 46 K C -1.482 175.200 176.600 0.138 0.000 0.995 46 K CA -0.337 55.961 56.287 0.019 0.000 0.890 46 K CB 1.295 33.740 32.500 -0.091 0.000 1.073 46 K HN 0.435 nan 8.250 nan 0.000 0.454 47 V N 4.747 124.752 119.914 0.152 0.000 2.444 47 V HA 0.254 4.375 4.120 0.001 0.000 0.294 47 V C -0.602 175.484 176.094 -0.014 0.000 1.022 47 V CA -0.975 61.392 62.300 0.111 0.000 0.850 47 V CB 1.708 33.622 31.823 0.152 0.000 0.992 47 V HN 0.530 nan 8.190 nan 0.000 0.426 48 V N 8.246 128.013 119.914 -0.246 0.000 2.364 48 V HA 0.375 4.495 4.120 0.001 0.000 0.272 48 V C -1.880 174.026 176.094 -0.313 0.000 1.036 48 V CA -1.547 60.596 62.300 -0.262 0.000 0.880 48 V CB 1.560 33.111 31.823 -0.453 0.000 0.991 48 V HN 0.723 nan 8.190 nan 0.000 0.460 49 P HA 0.328 nan 4.420 nan 0.000 0.276 49 P C -2.712 174.296 177.300 -0.488 0.000 1.252 49 P CA -1.954 60.683 63.100 -0.772 0.000 0.802 49 P CB 0.010 31.262 31.700 -0.748 0.000 1.035 50 P HA 0.021 nan 4.420 nan 0.000 0.266 50 P C 1.032 178.284 177.300 -0.079 0.000 1.195 50 P CA 0.263 63.197 63.100 -0.277 0.000 0.768 50 P CB 0.077 31.604 31.700 -0.290 0.000 0.838 51 K N 3.207 123.597 120.400 -0.017 0.000 2.160 51 K HA -0.191 4.129 4.320 0.001 0.000 0.206 51 K C 1.565 178.198 176.600 0.055 0.000 1.047 51 K CA 2.084 58.389 56.287 0.030 0.000 0.930 51 K CB -1.207 31.306 32.500 0.022 0.000 0.720 51 K HN 0.780 nan 8.250 nan 0.000 0.450 52 E N -1.635 118.599 120.200 0.055 0.000 2.427 52 E HA -0.076 4.274 4.350 0.001 0.000 0.196 52 E C 0.486 177.163 176.600 0.129 0.000 1.028 52 E CA -0.209 56.234 56.400 0.072 0.000 0.864 52 E CB -0.372 29.364 29.700 0.060 0.000 0.813 52 E HN 0.712 nan 8.360 nan 0.000 0.514 53 W N 3.206 124.474 121.300 -0.054 0.000 2.315 53 W HA 0.279 4.940 4.660 0.001 0.000 0.316 53 W C -0.306 176.215 176.519 0.004 0.000 1.211 53 W CA -0.555 56.780 57.345 -0.016 0.000 1.201 53 W CB 0.796 30.215 29.460 -0.069 0.000 1.184 53 W HN -0.156 nan 8.180 nan 0.000 0.544 54 K N 7.034 127.018 120.400 -0.694 0.000 2.553 54 K HA 0.353 4.673 4.320 0.001 0.000 0.250 54 K C -2.476 173.500 176.600 -1.040 0.000 0.953 54 K CA -1.443 54.411 56.287 -0.722 0.000 0.800 54 K CB 2.592 34.925 32.500 -0.278 0.000 1.243 54 K HN 0.219 nan 8.250 nan 0.000 0.435 55 P HA -0.041 nan 4.420 nan 0.000 0.231 55 P C -0.497 176.470 177.300 -0.556 0.000 1.168 55 P CA 0.456 62.959 63.100 -0.995 0.000 0.779 55 P CB 0.453 31.306 31.700 -1.412 0.000 0.844 56 R N -1.273 118.966 120.500 -0.436 0.000 2.566 56 R HA 0.524 4.864 4.340 0.001 0.000 0.271 56 R C 0.684 176.771 176.300 -0.355 0.000 1.071 56 R CA -0.205 55.654 56.100 -0.402 0.000 0.915 56 R CB 1.463 31.396 30.300 -0.611 0.000 1.228 56 R HN -0.209 nan 8.270 nan 0.000 0.449 57 A N 1.972 124.647 122.820 -0.240 0.000 1.865 57 A HA -0.059 4.261 4.320 0.001 0.000 0.217 57 A C 0.553 178.017 177.584 -0.199 0.000 1.191 57 A CA 1.926 53.864 52.037 -0.165 0.000 0.623 57 A CB -0.208 18.734 19.000 -0.097 0.000 0.826 57 A HN 0.737 nan 8.150 nan 0.000 0.444 58 S N -4.093 111.435 115.700 -0.287 0.000 2.570 58 S HA 0.591 5.061 4.470 0.001 0.000 0.270 58 S C -0.670 173.698 174.600 -0.388 0.000 1.149 58 S CA -0.538 57.507 58.200 -0.258 0.000 0.837 58 S CB 0.401 63.539 63.200 -0.102 0.000 1.124 58 S HN 0.245 nan 8.310 nan 0.000 0.465 59 Y N 0.445 120.700 120.300 -0.075 0.000 2.658 59 Y HA 0.330 4.880 4.550 0.001 0.000 0.276 59 Y C 0.692 176.508 175.900 -0.140 0.000 1.167 59 Y CA -0.538 57.492 58.100 -0.117 0.000 1.230 59 Y CB 0.334 38.634 38.460 -0.265 0.000 1.144 59 Y HN 0.606 nan 8.280 nan 0.000 0.529 60 D N -0.140 120.259 120.400 -0.001 0.000 2.349 60 D HA -0.078 4.563 4.640 0.001 0.000 0.215 60 D C 0.813 177.114 176.300 0.002 0.000 1.016 60 D CA 0.784 54.780 54.000 -0.008 0.000 0.870 60 D CB 0.081 40.873 40.800 -0.014 0.000 0.917 60 D HN 0.509 nan 8.370 nan 0.000 0.524 61 D N 0.444 120.846 120.400 0.004 0.000 2.525 61 D HA 0.015 4.656 4.640 0.001 0.000 0.229 61 D C 1.241 177.559 176.300 0.029 0.000 1.202 61 D CA -0.225 53.779 54.000 0.007 0.000 0.828 61 D CB -0.637 40.158 40.800 -0.009 0.000 1.008 61 D HN 0.354 nan 8.370 nan 0.000 0.493 62 I N -3.896 116.709 120.570 0.059 0.000 4.009 62 I HA 0.305 4.475 4.170 0.001 0.000 0.331 62 I C 0.173 176.329 176.117 0.066 0.000 1.462 62 I CA -0.397 60.957 61.300 0.090 0.000 1.117 62 I CB 0.525 38.638 38.000 0.188 0.000 1.091 62 I HN -0.386 nan 8.210 nan 0.000 0.410 63 D N 1.722 122.147 120.400 0.040 0.000 2.264 63 D HA -0.131 4.509 4.640 0.001 0.000 0.208 63 D C 1.250 177.547 176.300 -0.005 0.000 0.966 63 D CA 1.085 55.096 54.000 0.019 0.000 0.864 63 D CB -0.071 40.736 40.800 0.012 0.000 0.933 63 D HN 0.481 nan 8.370 nan 0.000 0.499 64 D N 0.157 120.557 120.400 -0.001 0.000 2.340 64 D HA -0.013 4.628 4.640 0.001 0.000 0.220 64 D C 0.720 177.009 176.300 -0.018 0.000 1.039 64 D CA -0.207 53.787 54.000 -0.010 0.000 0.866 64 D CB 0.357 41.155 40.800 -0.003 0.000 0.913 64 D HN 0.135 nan 8.370 nan 0.000 0.523 65 L N 1.806 123.017 121.223 -0.020 0.000 2.540 65 L HA -0.023 4.317 4.340 0.001 0.000 0.276 65 L C -0.328 176.492 176.870 -0.083 0.000 1.212 65 L CA 0.223 55.044 54.840 -0.031 0.000 0.893 65 L CB 0.865 42.924 42.059 -0.000 0.000 1.138 65 L HN -0.307 nan 8.230 nan 0.000 0.491 66 V N 7.276 127.153 119.914 -0.061 0.000 2.432 66 V HA 0.277 4.397 4.120 0.001 0.000 0.275 66 V C 0.433 176.470 176.094 -0.096 0.000 1.043 66 V CA -0.372 61.885 62.300 -0.072 0.000 0.925 66 V CB 1.201 32.998 31.823 -0.043 0.000 0.985 66 V HN 0.558 nan 8.190 nan 0.000 0.466 67 I N 8.165 128.659 120.570 -0.127 0.000 2.282 67 I HA 0.254 4.424 4.170 0.001 0.000 0.290 67 I C -1.439 174.623 176.117 -0.092 0.000 1.090 67 I CA -1.604 59.616 61.300 -0.134 0.000 1.231 67 I CB 1.490 39.374 38.000 -0.193 0.000 1.434 67 I HN 0.498 nan 8.210 nan 0.000 0.487 68 P HA -0.017 nan 4.420 nan 0.000 0.225 68 P C 0.434 177.700 177.300 -0.057 0.000 1.156 68 P CA 0.629 63.691 63.100 -0.064 0.000 0.787 68 P CB 0.491 32.154 31.700 -0.062 0.000 0.802 69 A N -0.055 122.719 122.820 -0.077 0.000 3.317 69 A HA 0.471 4.792 4.320 0.001 0.000 0.307 69 A C -2.623 174.928 177.584 -0.056 0.000 1.003 69 A CA -1.307 50.694 52.037 -0.060 0.000 0.882 69 A CB 0.074 19.032 19.000 -0.070 0.000 1.136 69 A HN -0.003 nan 8.150 nan 0.000 0.488 70 P HA 0.407 nan 4.420 nan 0.000 0.272 70 P C -0.339 176.989 177.300 0.047 0.000 1.223 70 P CA 0.130 63.239 63.100 0.015 0.000 0.784 70 P CB 0.817 32.569 31.700 0.086 0.000 0.923 71 I N -1.942 118.680 120.570 0.087 0.000 2.436 71 I HA 0.486 4.657 4.170 0.001 0.000 0.289 71 I C -0.183 176.017 176.117 0.138 0.000 1.010 71 I CA -1.274 60.087 61.300 0.100 0.000 1.098 71 I CB 1.919 39.975 38.000 0.093 0.000 1.266 71 I HN 0.191 nan 8.210 nan 0.000 0.434 72 Q N 4.884 124.746 119.800 0.104 0.000 2.288 72 Q HA 0.271 4.611 4.340 0.001 0.000 0.258 72 Q C -0.866 175.197 176.000 0.104 0.000 0.957 72 Q CA -0.337 55.523 55.803 0.095 0.000 0.919 72 Q CB 1.063 29.845 28.738 0.073 0.000 1.185 72 Q HN 0.665 nan 8.270 nan 0.000 0.408 73 Q N 4.561 124.418 119.800 0.095 0.000 2.503 73 Q HA 0.276 4.617 4.340 0.001 0.000 0.227 73 Q C -0.925 175.112 176.000 0.061 0.000 1.109 73 Q CA -0.226 55.626 55.803 0.082 0.000 0.922 73 Q CB 0.631 29.402 28.738 0.054 0.000 1.249 73 Q HN 0.560 nan 8.270 nan 0.000 0.530 74 L N 2.633 123.920 121.223 0.106 0.000 2.290 74 L HA 0.426 4.766 4.340 0.001 0.000 0.284 74 L C -0.295 176.665 176.870 0.150 0.000 1.078 74 L CA -0.683 54.222 54.840 0.110 0.000 0.815 74 L CB 0.840 42.971 42.059 0.120 0.000 1.162 74 L HN 0.205 nan 8.230 nan 0.000 0.435 75 V N 1.993 121.953 119.914 0.076 0.000 2.531 75 V HA 0.455 4.576 4.120 0.001 0.000 0.301 75 V C -0.040 176.130 176.094 0.126 0.000 1.034 75 V CA -0.477 61.871 62.300 0.079 0.000 0.865 75 V CB 1.996 33.749 31.823 -0.117 0.000 0.995 75 V HN 0.785 nan 8.190 nan 0.000 0.424 76 T N 2.899 117.606 114.554 0.256 0.000 2.841 76 T HA 0.881 5.231 4.350 0.001 0.000 0.283 76 T C -0.096 174.806 174.700 0.336 0.000 1.000 76 T CA 0.511 62.764 62.100 0.254 0.000 0.977 76 T CB 1.314 70.329 68.868 0.245 0.000 0.979 76 T HN 1.482 nan 8.240 nan 0.000 0.446 77 G N 2.826 111.799 108.800 0.289 0.000 2.343 77 G HA2 0.501 4.462 3.960 0.001 0.000 0.289 77 G HA3 0.501 4.462 3.960 0.001 0.000 0.289 77 G C -1.957 172.934 174.900 -0.016 0.000 1.295 77 G CA -0.203 44.952 45.100 0.092 0.000 0.869 77 G HN 1.023 nan 8.290 nan 0.000 0.522 78 Q N -2.208 117.360 119.800 -0.385 0.000 2.702 78 Q HA 0.618 4.958 4.340 0.001 0.000 0.289 78 Q C -0.236 175.500 176.000 -0.441 0.000 0.923 78 Q CA -0.237 55.407 55.803 -0.265 0.000 0.787 78 Q CB 0.984 29.659 28.738 -0.105 0.000 1.476 78 Q HN 1.811 nan 8.270 nan 0.000 0.402 79 S N -0.201 115.352 115.700 -0.245 0.000 3.682 79 S HA -0.145 4.326 4.470 0.001 0.000 0.354 79 S C 0.945 175.346 174.600 -0.332 0.000 1.034 79 S CA 1.557 59.619 58.200 -0.230 0.000 1.084 79 S CB -1.932 61.137 63.200 -0.218 0.000 0.903 79 S HN 1.928 nan 8.310 nan 0.000 0.470 80 G N -0.736 107.872 108.800 -0.320 0.000 2.168 80 G HA2 -0.302 3.658 3.960 0.001 0.000 0.263 80 G HA3 -0.302 3.658 3.960 0.001 0.000 0.263 80 G C -0.118 174.512 174.900 -0.451 0.000 0.977 80 G CA 0.542 45.481 45.100 -0.268 0.000 0.659 80 G HN 0.825 nan 8.290 nan 0.000 0.533 81 L N -0.500 120.186 121.223 -0.895 0.000 2.376 81 L HA 0.814 5.154 4.340 0.001 0.000 0.275 81 L C -0.484 175.913 176.870 -0.790 0.000 0.987 81 L CA -1.008 53.462 54.840 -0.617 0.000 0.828 81 L CB 1.357 43.041 42.059 -0.625 0.000 1.249 81 L HN 0.020 nan 8.230 nan 0.000 0.409 82 F N -0.166 119.921 119.950 0.229 0.000 2.626 82 F HA 0.610 5.138 4.527 0.001 0.000 0.311 82 F C 0.053 175.961 175.800 0.179 0.000 1.088 82 F CA -0.752 57.359 58.000 0.185 0.000 0.949 82 F CB 2.514 41.581 39.000 0.111 0.000 1.322 82 F HN 0.156 nan 8.300 nan 0.000 0.461 83 T N 1.125 115.870 114.554 0.318 0.000 2.792 83 T HA 0.343 4.694 4.350 0.001 0.000 0.280 83 T C -1.060 173.668 174.700 0.048 0.000 0.990 83 T CA -0.702 61.451 62.100 0.088 0.000 0.960 83 T CB 1.569 70.448 68.868 0.020 0.000 0.939 83 T HN 0.564 nan 8.240 nan 0.000 0.439 84 Q N 2.556 122.315 119.800 -0.068 0.000 2.290 84 Q HA 0.420 4.761 4.340 0.001 0.000 0.259 84 Q C -1.623 174.286 176.000 -0.151 0.000 0.941 84 Q CA -0.689 55.100 55.803 -0.023 0.000 0.912 84 Q CB 0.734 29.478 28.738 0.010 0.000 1.244 84 Q HN 0.650 nan 8.270 nan 0.000 0.441 85 Y N 2.736 123.072 120.300 0.061 0.000 2.342 85 Y HA 0.350 4.901 4.550 0.001 0.000 0.338 85 Y C -0.205 175.728 175.900 0.055 0.000 0.965 85 Y CA -0.887 57.247 58.100 0.057 0.000 1.159 85 Y CB 1.331 39.822 38.460 0.052 0.000 1.157 85 Y HN 0.539 nan 8.280 nan 0.000 0.486 86 N N 4.735 123.532 118.700 0.162 0.000 2.457 86 N HA 0.300 5.041 4.740 0.001 0.000 0.250 86 N C -1.198 174.380 175.510 0.114 0.000 0.982 86 N CA -0.295 52.831 53.050 0.127 0.000 0.941 86 N CB 1.409 39.958 38.487 0.102 0.000 1.120 86 N HN 0.415 nan 8.380 nan 0.000 0.505 87 I N 1.674 122.307 120.570 0.106 0.000 2.330 87 I HA 0.188 4.359 4.170 0.001 0.000 0.289 87 I C 0.836 176.991 176.117 0.064 0.000 1.001 87 I CA -0.711 60.639 61.300 0.083 0.000 1.193 87 I CB 0.940 38.986 38.000 0.076 0.000 1.345 87 I HN 0.332 nan 8.210 nan 0.000 0.461 88 Q N 5.768 125.597 119.800 0.048 0.000 2.289 88 Q HA 0.092 4.433 4.340 0.001 0.000 0.273 88 Q C -0.546 175.473 176.000 0.032 0.000 1.029 88 Q CA 0.054 55.877 55.803 0.033 0.000 0.896 88 Q CB 0.760 29.509 28.738 0.020 0.000 1.182 88 Q HN 0.332 nan 8.270 nan 0.000 0.385 89 K N 2.023 122.442 120.400 0.032 0.000 2.267 89 K HA 0.434 4.754 4.320 0.001 0.000 0.236 89 K C -0.241 176.370 176.600 0.019 0.000 1.030 89 K CA -0.492 55.813 56.287 0.030 0.000 0.930 89 K CB 0.290 32.814 32.500 0.039 0.000 1.182 89 K HN 0.579 nan 8.250 nan 0.000 0.474 90 K N 0.532 120.943 120.400 0.017 0.000 2.319 90 K HA 0.430 4.750 4.320 0.001 0.000 0.265 90 K C 0.382 176.986 176.600 0.008 0.000 1.000 90 K CA 0.445 56.738 56.287 0.010 0.000 0.943 90 K CB -0.353 32.152 32.500 0.010 0.000 0.950 90 K HN 0.702 nan 8.250 nan 0.000 0.485 91 A N 1.477 124.296 122.820 -0.003 0.000 2.555 91 A HA 0.507 4.827 4.320 0.001 0.000 0.233 91 A C 0.507 178.089 177.584 -0.004 0.000 1.060 91 A CA 0.956 52.986 52.037 -0.012 0.000 0.759 91 A CB -0.628 18.360 19.000 -0.019 0.000 0.995 91 A HN 1.531 nan 8.150 nan 0.000 0.506 92 M N 0.654 120.248 119.600 -0.010 0.000 2.578 92 M HA 0.621 5.102 4.480 0.001 0.000 0.276 92 M C -0.250 176.033 176.300 -0.028 0.000 1.245 92 M CA -0.359 54.941 55.300 0.000 0.000 0.871 92 M CB 1.695 34.320 32.600 0.041 0.000 1.722 92 M HN 0.746 nan 8.290 nan 0.000 0.473 93 T N -0.798 113.740 114.554 -0.026 0.000 2.849 93 T HA 0.408 4.758 4.350 0.001 0.000 0.284 93 T C 0.997 175.655 174.700 -0.071 0.000 1.004 93 T CA -0.693 61.373 62.100 -0.056 0.000 1.021 93 T CB 1.261 70.107 68.868 -0.036 0.000 1.013 93 T HN 0.534 nan 8.240 nan 0.000 0.527 94 V N 1.309 121.132 119.914 -0.152 0.000 2.392 94 V HA -0.142 3.978 4.120 0.001 0.000 0.249 94 V C 3.015 179.111 176.094 0.004 0.000 1.059 94 V CA 2.132 64.330 62.300 -0.171 0.000 1.051 94 V CB -1.020 30.647 31.823 -0.260 0.000 0.658 94 V HN 0.916 nan 8.190 nan 0.000 0.455 95 R N 0.085 120.577 120.500 -0.014 0.000 2.080 95 R HA -0.226 4.115 4.340 0.001 0.000 0.236 95 R C 2.363 178.646 176.300 -0.029 0.000 1.137 95 R CA 2.255 58.343 56.100 -0.020 0.000 0.943 95 R CB -0.270 30.019 30.300 -0.019 0.000 0.846 95 R HN 0.626 nan 8.270 nan 0.000 0.431 96 E N -0.604 119.590 120.200 -0.010 0.000 2.085 96 E HA -0.240 4.110 4.350 0.001 0.000 0.194 96 E C 1.762 178.358 176.600 -0.008 0.000 0.994 96 E CA 1.565 57.959 56.400 -0.010 0.000 0.801 96 E CB -0.245 29.459 29.700 0.006 0.000 0.743 96 E HN 0.337 nan 8.360 nan 0.000 0.453 97 F N 1.567 121.461 119.950 -0.093 0.000 2.113 97 F HA -0.116 4.411 4.527 0.001 0.000 0.297 97 F C 2.467 178.197 175.800 -0.116 0.000 1.103 97 F CA 1.390 59.352 58.000 -0.063 0.000 1.248 97 F CB 0.033 39.022 39.000 -0.019 0.000 0.999 97 F HN -0.224 nan 8.300 nan 0.000 0.475 98 R N 0.742 121.170 120.500 -0.120 0.000 2.105 98 R HA -0.166 4.175 4.340 0.001 0.000 0.239 98 R C 2.228 178.271 176.300 -0.428 0.000 1.135 98 R CA 1.520 57.250 56.100 -0.617 0.000 0.967 98 R CB -0.228 29.669 30.300 -0.671 0.000 0.861 98 R HN 0.255 nan 8.270 nan 0.000 0.442 99 K N 0.256 120.510 120.400 -0.244 0.000 2.057 99 K HA -0.101 4.219 4.320 0.001 0.000 0.206 99 K C 2.143 178.658 176.600 -0.143 0.000 1.050 99 K CA 1.331 57.523 56.287 -0.159 0.000 0.935 99 K CB -0.107 32.336 32.500 -0.095 0.000 0.715 99 K HN 0.281 nan 8.250 nan 0.000 0.439 100 I N 0.903 121.354 120.570 -0.200 0.000 2.202 100 I HA -0.245 3.925 4.170 0.001 0.000 0.242 100 I C 2.548 178.561 176.117 -0.173 0.000 1.091 100 I CA 1.044 62.233 61.300 -0.186 0.000 1.368 100 I CB -0.465 37.334 38.000 -0.335 0.000 1.058 100 I HN 0.073 nan 8.210 nan 0.000 0.410 101 A N 0.996 123.603 122.820 -0.355 0.000 1.908 101 A HA -0.210 4.110 4.320 0.001 0.000 0.218 101 A C 1.925 179.520 177.584 0.020 0.000 1.181 101 A CA 1.996 53.927 52.037 -0.176 0.000 0.627 101 A CB -0.591 18.310 19.000 -0.164 0.000 0.818 101 A HN 0.433 nan 8.150 nan 0.000 0.445 102 N N 0.161 118.827 118.700 -0.058 0.000 2.398 102 N HA 0.016 4.757 4.740 0.001 0.000 0.188 102 N C 0.644 176.170 175.510 0.028 0.000 1.122 102 N CA 0.736 53.790 53.050 0.007 0.000 0.866 102 N CB -0.111 38.347 38.487 -0.049 0.000 0.970 102 N HN 0.597 nan 8.380 nan 0.000 0.462 103 S N 0.129 115.853 115.700 0.041 0.000 2.584 103 S HA 0.095 4.565 4.470 0.001 0.000 0.270 103 S C 0.889 175.526 174.600 0.062 0.000 1.346 103 S CA -0.459 57.774 58.200 0.055 0.000 1.018 103 S CB 1.242 64.494 63.200 0.086 0.000 0.899 103 S HN -0.038 nan 8.310 nan 0.000 0.542 104 D N 1.051 121.466 120.400 0.026 0.000 2.158 104 D HA -0.149 4.492 4.640 0.001 0.000 0.197 104 D C 1.686 177.969 176.300 -0.029 0.000 0.995 104 D CA 1.607 55.608 54.000 0.001 0.000 0.846 104 D CB -0.214 40.578 40.800 -0.013 0.000 0.941 104 D HN 0.782 nan 8.370 nan 0.000 0.456 105 K N -0.872 119.488 120.400 -0.068 0.000 2.148 105 K HA -0.116 4.205 4.320 0.001 0.000 0.204 105 K C 1.122 177.473 176.600 -0.415 0.000 1.050 105 K CA 0.992 57.111 56.287 -0.281 0.000 0.942 105 K CB 0.061 32.313 32.500 -0.413 0.000 0.724 105 K HN 0.221 nan 8.250 nan 0.000 0.446 106 Y N -0.344 119.997 120.300 0.068 0.000 2.500 106 Y HA 0.150 4.701 4.550 0.001 0.000 0.246 106 Y C 0.814 176.831 175.900 0.195 0.000 1.146 106 Y CA -0.944 57.230 58.100 0.123 0.000 1.230 106 Y CB 0.131 38.621 38.460 0.051 0.000 1.214 106 Y HN 0.152 nan 8.280 nan 0.000 0.526 107 C N 0.423 119.856 119.300 0.222 0.000 2.649 107 C HA 0.374 4.834 4.460 0.001 0.000 0.377 107 C C 1.060 176.085 174.990 0.058 0.000 1.321 107 C CA -0.730 58.390 59.018 0.170 0.000 2.368 107 C CB 0.076 27.870 27.740 0.091 0.000 2.597 107 C HN 0.325 nan 8.230 nan 0.000 0.678 108 T N 4.474 119.016 114.554 -0.021 0.000 2.908 108 T HA 0.298 4.648 4.350 0.001 0.000 0.301 108 T C -1.637 172.834 174.700 -0.382 0.000 1.019 108 T CA 0.136 62.008 62.100 -0.380 0.000 1.152 108 T CB -0.179 68.620 68.868 -0.114 0.000 0.966 108 T HN 0.785 nan 8.240 nan 0.000 0.540 109 P HA 0.333 nan 4.420 nan 0.000 0.274 109 P C 0.071 177.308 177.300 -0.105 0.000 1.246 109 P CA -0.573 62.348 63.100 -0.299 0.000 0.795 109 P CB 0.427 31.936 31.700 -0.318 0.000 1.006 110 R N 0.848 121.327 120.500 -0.036 0.000 2.590 110 R HA 0.411 4.751 4.340 0.001 0.000 0.274 110 R C -0.007 176.358 176.300 0.107 0.000 1.061 110 R CA 0.408 56.514 56.100 0.009 0.000 1.081 110 R CB -0.959 29.328 30.300 -0.021 0.000 0.984 110 R HN 0.857 nan 8.270 nan 0.000 0.448 111 Y N -2.159 118.097 120.300 -0.074 0.000 2.638 111 Y HA 0.480 5.030 4.550 0.001 0.000 0.334 111 Y C 0.406 176.299 175.900 -0.011 0.000 1.182 111 Y CA -0.420 57.649 58.100 -0.052 0.000 1.102 111 Y CB 0.538 38.948 38.460 -0.085 0.000 1.343 111 Y HN 0.398 nan 8.280 nan 0.000 0.463 112 S N 0.974 116.653 115.700 -0.036 0.000 2.370 112 S HA 0.065 4.536 4.470 0.001 0.000 0.214 112 S C -0.104 174.520 174.600 0.039 0.000 1.033 112 S CA 0.792 58.942 58.200 -0.083 0.000 0.941 112 S CB -0.215 62.990 63.200 0.007 0.000 0.886 112 S HN 0.763 nan 8.310 nan 0.000 0.521 113 E N 0.511 120.858 120.200 0.244 0.000 2.232 113 E HA 0.423 4.773 4.350 0.001 0.000 0.264 113 E C 0.386 177.256 176.600 0.450 0.000 0.973 113 E CA -0.773 55.811 56.400 0.308 0.000 0.849 113 E CB 0.573 30.397 29.700 0.207 0.000 1.198 113 E HN 0.184 nan 8.360 nan 0.000 0.407 114 F N 1.422 121.553 119.950 0.301 0.000 2.126 114 F HA -0.196 4.331 4.527 0.001 0.000 0.299 114 F C 1.703 177.604 175.800 0.169 0.000 1.096 114 F CA 1.916 60.054 58.000 0.230 0.000 1.255 114 F CB 0.125 39.257 39.000 0.219 0.000 0.997 114 F HN 0.522 nan 8.300 nan 0.000 0.479 115 E N 0.444 120.619 120.200 -0.042 0.000 2.209 115 E HA -0.246 4.104 4.350 0.001 0.000 0.196 115 E C 2.061 178.593 176.600 -0.114 0.000 0.993 115 E CA 1.449 57.777 56.400 -0.122 0.000 0.819 115 E CB -0.351 29.404 29.700 0.092 0.000 0.745 115 E HN 0.654 nan 8.360 nan 0.000 0.477 116 E N -0.127 120.056 120.200 -0.028 0.000 2.072 116 E HA -0.168 4.182 4.350 0.001 0.000 0.191 116 E C 1.897 178.429 176.600 -0.113 0.000 0.985 116 E CA 0.629 57.029 56.400 0.001 0.000 0.801 116 E CB -0.009 29.761 29.700 0.117 0.000 0.750 116 E HN 0.183 nan 8.360 nan 0.000 0.452 117 L N 1.575 122.608 121.223 -0.317 0.000 2.093 117 L HA -0.138 4.202 4.340 0.001 0.000 0.208 117 L C 2.280 178.997 176.870 -0.254 0.000 1.085 117 L CA 1.909 56.455 54.840 -0.490 0.000 0.755 117 L CB -0.372 41.060 42.059 -1.045 0.000 0.904 117 L HN 0.187 nan 8.230 nan 0.000 0.435 118 E N -0.594 119.378 120.200 -0.380 0.000 2.058 118 E HA -0.279 4.071 4.350 0.001 0.000 0.194 118 E C 2.327 178.970 176.600 0.072 0.000 0.997 118 E CA 1.293 57.601 56.400 -0.154 0.000 0.801 118 E CB -0.095 29.430 29.700 -0.292 0.000 0.746 118 E HN 0.448 nan 8.360 nan 0.000 0.450 119 R N 0.260 120.783 120.500 0.037 0.000 2.091 119 R HA -0.131 4.210 4.340 0.001 0.000 0.238 119 R C 2.496 178.842 176.300 0.076 0.000 1.136 119 R CA 1.755 57.917 56.100 0.103 0.000 0.959 119 R CB -0.134 30.205 30.300 0.065 0.000 0.856 119 R HN 0.144 nan 8.270 nan 0.000 0.437 120 K N -0.497 119.924 120.400 0.035 0.000 2.097 120 K HA -0.194 4.126 4.320 0.001 0.000 0.205 120 K C 1.976 178.609 176.600 0.056 0.000 1.050 120 K CA 1.335 57.664 56.287 0.071 0.000 0.938 120 K CB -0.296 32.244 32.500 0.067 0.000 0.718 120 K HN 0.169 nan 8.250 nan 0.000 0.442 121 Y N 0.308 120.505 120.300 -0.171 0.000 2.097 121 Y HA -0.284 4.266 4.550 0.001 0.000 0.282 121 Y C 1.637 177.107 175.900 -0.718 0.000 1.152 121 Y CA 1.692 59.374 58.100 -0.697 0.000 1.136 121 Y CB -0.510 37.052 38.460 -1.496 0.000 0.975 121 Y HN 0.089 nan 8.280 nan 0.000 0.498 122 W N 0.755 121.796 121.300 -0.433 0.000 2.519 122 W HA -0.015 4.646 4.660 0.001 0.000 0.266 122 W C 2.532 178.842 176.519 -0.349 0.000 1.253 122 W CA 1.073 58.155 57.345 -0.438 0.000 1.274 122 W CB -0.081 29.308 29.460 -0.119 0.000 1.114 122 W HN 0.001 nan 8.180 nan 0.000 0.596 123 K N 0.213 120.574 120.400 -0.066 0.000 2.186 123 K HA -0.051 4.270 4.320 0.001 0.000 0.202 123 K C 1.082 177.589 176.600 -0.155 0.000 1.052 123 K CA 1.083 57.352 56.287 -0.031 0.000 0.965 123 K CB -0.053 32.481 32.500 0.056 0.000 0.746 123 K HN 0.033 nan 8.250 nan 0.000 0.457 124 N N 1.169 119.705 118.700 -0.272 0.000 2.184 124 N HA 0.023 4.764 4.740 0.001 0.000 0.206 124 N C 1.490 176.633 175.510 -0.612 0.000 1.151 124 N CA 0.102 52.984 53.050 -0.281 0.000 0.878 124 N CB 0.594 39.108 38.487 0.045 0.000 1.014 124 N HN 0.272 nan 8.380 nan 0.000 0.512 125 L N -0.205 120.490 121.223 -0.879 0.000 2.265 125 L HA 0.007 4.347 4.340 0.001 0.000 0.215 125 L C 1.939 178.373 176.870 -0.727 0.000 1.117 125 L CA 1.562 55.818 54.840 -0.975 0.000 0.782 125 L CB -1.124 40.078 42.059 -1.429 0.000 0.914 125 L HN -0.037 nan 8.230 nan 0.000 0.441 126 T N -3.010 111.059 114.554 -0.808 0.000 3.129 126 T HA 0.206 4.557 4.350 0.001 0.000 0.251 126 T C 0.384 174.862 174.700 -0.369 0.000 1.117 126 T CA -0.295 61.470 62.100 -0.558 0.000 1.034 126 T CB -0.647 67.950 68.868 -0.452 0.000 0.968 126 T HN 0.319 nan 8.240 nan 0.000 0.526 127 F N 1.241 121.118 119.950 -0.120 0.000 2.470 127 F HA 0.496 5.023 4.527 0.001 0.000 0.329 127 F C 0.780 176.541 175.800 -0.065 0.000 1.072 127 F CA -1.379 56.578 58.000 -0.072 0.000 0.989 127 F CB 0.769 39.733 39.000 -0.061 0.000 1.193 127 F HN -0.061 nan 8.300 nan 0.000 0.481 128 N N 1.743 120.547 118.700 0.172 0.000 2.667 128 N HA -0.136 4.604 4.740 0.001 0.000 0.263 128 N C -2.686 172.905 175.510 0.135 0.000 1.038 128 N CA -0.314 52.794 53.050 0.097 0.000 0.749 128 N CB -0.764 37.742 38.487 0.032 0.000 0.892 128 N HN 0.131 nan 8.380 nan 0.000 0.546 129 P HA 0.077 nan 4.420 nan 0.000 0.258 129 P C -2.365 175.037 177.300 0.171 0.000 1.172 129 P CA -0.426 62.734 63.100 0.100 0.000 0.762 129 P CB 0.189 31.941 31.700 0.086 0.000 0.764 130 P HA 0.334 nan 4.420 nan 0.000 0.279 130 P C -0.253 177.056 177.300 0.015 0.000 1.282 130 P CA -0.368 62.770 63.100 0.063 0.000 0.788 130 P CB 1.127 32.836 31.700 0.016 0.000 1.139 131 I N 0.073 120.631 120.570 -0.020 0.000 2.406 131 I HA 0.264 4.434 4.170 0.001 0.000 0.290 131 I C -0.563 175.814 176.117 0.434 0.000 0.999 131 I CA -0.874 60.511 61.300 0.142 0.000 1.124 131 I CB 1.288 39.321 38.000 0.056 0.000 1.289 131 I HN 0.250 nan 8.210 nan 0.000 0.441 132 Y N 4.409 124.860 120.300 0.252 0.000 2.328 132 Y HA 0.526 5.076 4.550 0.001 0.000 0.337 132 Y C 0.528 176.496 175.900 0.114 0.000 0.966 132 Y CA -1.902 56.339 58.100 0.236 0.000 1.136 132 Y CB 1.966 40.516 38.460 0.151 0.000 1.170 132 Y HN 0.578 nan 8.280 nan 0.000 0.470 133 G N 4.924 113.750 108.800 0.043 0.000 3.209 133 G HA2 0.500 4.460 3.960 0.001 0.000 0.274 133 G HA3 0.500 4.460 3.960 0.001 0.000 0.274 133 G C -0.279 174.404 174.900 -0.363 0.000 0.850 133 G CA 0.014 44.952 45.100 -0.271 0.000 1.907 133 G HN 0.779 nan 8.290 nan 0.000 0.591 134 A N 1.550 124.076 122.820 -0.490 0.000 2.282 134 A HA 0.640 4.960 4.320 0.001 0.000 0.319 134 A C 0.613 177.737 177.584 -0.766 0.000 1.121 134 A CA -0.412 51.164 52.037 -0.767 0.000 0.836 134 A CB 0.552 19.146 19.000 -0.676 0.000 1.146 134 A HN 0.519 nan 8.150 nan 0.000 0.494 135 D N -0.687 118.984 120.400 -1.214 0.000 2.772 135 D HA -0.127 4.514 4.640 0.001 0.000 0.233 135 D C -0.327 175.245 176.300 -1.213 0.000 1.143 135 D CA 1.118 54.301 54.000 -1.362 0.000 0.700 135 D CB -1.983 38.324 40.800 -0.822 0.000 1.076 135 D HN 0.300 nan 8.370 nan 0.000 0.430 136 V N 1.185 120.589 119.914 -0.850 0.000 2.432 136 V HA 0.085 4.206 4.120 0.001 0.000 0.271 136 V C 0.996 176.888 176.094 -0.338 0.000 1.046 136 V CA -0.752 61.280 62.300 -0.446 0.000 0.945 136 V CB 1.175 32.893 31.823 -0.175 0.000 0.992 136 V HN 0.128 nan 8.190 nan 0.000 0.471 137 N N 4.343 122.921 118.700 -0.202 0.000 2.440 137 N HA 0.425 5.165 4.740 0.001 0.000 0.265 137 N C 0.373 175.902 175.510 0.032 0.000 1.239 137 N CA 0.839 53.897 53.050 0.013 0.000 0.909 137 N CB 1.300 39.810 38.487 0.038 0.000 1.066 137 N HN 1.051 nan 8.380 nan 0.000 0.474 138 G N -0.063 108.784 108.800 0.078 0.000 2.339 138 G HA2 0.201 4.161 3.960 0.001 0.000 0.302 138 G HA3 0.201 4.161 3.960 0.001 0.000 0.302 138 G C -1.509 173.456 174.900 0.108 0.000 1.425 138 G CA -0.724 44.423 45.100 0.079 0.000 0.899 138 G HN 0.451 nan 8.290 nan 0.000 0.619 139 T N -0.457 114.167 114.554 0.117 0.000 2.900 139 T HA 0.616 4.966 4.350 0.001 0.000 0.295 139 T C 0.555 175.357 174.700 0.170 0.000 1.044 139 T CA -0.618 61.588 62.100 0.177 0.000 0.995 139 T CB 1.330 70.282 68.868 0.140 0.000 1.072 139 T HN 0.574 nan 8.240 nan 0.000 0.473 140 L N 2.912 124.259 121.223 0.207 0.000 2.728 140 L HA 0.371 4.711 4.340 0.001 0.000 0.238 140 L C -0.312 176.620 176.870 0.103 0.000 1.143 140 L CA -0.375 54.494 54.840 0.048 0.000 0.937 140 L CB 0.030 41.941 42.059 -0.247 0.000 1.225 140 L HN 0.603 nan 8.230 nan 0.000 0.507 141 Y N 1.579 121.924 120.300 0.076 0.000 2.411 141 Y HA 0.055 4.605 4.550 0.001 0.000 0.333 141 Y C 0.992 176.843 175.900 -0.082 0.000 1.186 141 Y CA -0.367 57.740 58.100 0.011 0.000 1.381 141 Y CB 0.313 38.792 38.460 0.032 0.000 1.273 141 Y HN 0.074 nan 8.280 nan 0.000 0.546 142 E N 1.238 121.402 120.200 -0.060 0.000 2.383 142 E HA 0.159 4.510 4.350 0.001 0.000 0.264 142 E C 1.016 177.519 176.600 -0.162 0.000 1.050 142 E CA 0.221 56.531 56.400 -0.151 0.000 0.896 142 E CB 0.641 30.165 29.700 -0.293 0.000 0.982 142 E HN 0.739 nan 8.360 nan 0.000 0.424 143 K N 1.999 122.363 120.400 -0.060 0.000 2.280 143 K HA -0.175 4.145 4.320 0.001 0.000 0.202 143 K C 1.506 178.109 176.600 0.005 0.000 1.047 143 K CA 2.156 58.439 56.287 -0.007 0.000 0.942 143 K CB -1.005 31.515 32.500 0.033 0.000 0.739 143 K HN 0.732 nan 8.250 nan 0.000 0.457 144 H N -1.819 117.276 119.070 0.041 0.000 2.548 144 H HA 0.277 4.834 4.556 0.001 0.000 0.268 144 H C 0.460 175.829 175.328 0.069 0.000 0.975 144 H CA 0.144 56.216 56.048 0.040 0.000 1.195 144 H CB -0.400 29.375 29.762 0.021 0.000 1.397 144 H HN 0.056 nan 8.280 nan 0.000 0.572 145 V N 2.741 122.523 119.914 -0.220 0.000 2.421 145 V HA -0.042 4.078 4.120 0.001 0.000 0.271 145 V C 0.322 176.506 176.094 0.151 0.000 1.031 145 V CA 0.322 62.633 62.300 0.019 0.000 1.032 145 V CB 0.866 32.713 31.823 0.040 0.000 1.009 145 V HN 0.498 nan 8.190 nan 0.000 0.477 146 D N 2.713 123.229 120.400 0.194 0.000 2.367 146 D HA 0.076 4.716 4.640 0.001 0.000 0.207 146 D C 0.453 176.833 176.300 0.134 0.000 1.034 146 D CA 0.317 54.394 54.000 0.129 0.000 0.861 146 D CB 0.623 41.488 40.800 0.108 0.000 0.943 146 D HN 0.646 nan 8.370 nan 0.000 0.515 147 E N -0.264 120.107 120.200 0.286 0.000 2.156 147 E HA 0.232 4.582 4.350 0.001 0.000 0.279 147 E C -0.512 176.238 176.600 0.250 0.000 0.965 147 E CA -0.668 55.847 56.400 0.192 0.000 0.789 147 E CB 0.483 30.292 29.700 0.182 0.000 1.098 147 E HN -0.049 nan 8.360 nan 0.000 0.397 148 W N 1.311 122.342 121.300 -0.449 0.000 5.538 148 W HA -0.251 4.409 4.660 0.001 0.000 0.377 148 W C -0.014 176.362 176.519 -0.238 0.000 1.406 148 W CA 0.278 57.293 57.345 -0.550 0.000 0.940 148 W CB -1.562 27.355 29.460 -0.906 0.000 2.536 148 W HN 0.466 nan 8.180 nan 0.000 1.504 149 N N 1.627 120.199 118.700 -0.213 0.000 2.415 149 N HA 0.180 4.921 4.740 0.001 0.000 0.246 149 N C 1.120 176.238 175.510 -0.652 0.000 1.078 149 N CA 0.043 52.764 53.050 -0.549 0.000 0.942 149 N CB 0.300 38.607 38.487 -0.299 0.000 1.140 149 N HN 0.248 nan 8.380 nan 0.000 0.501 150 I N 2.140 122.249 120.570 -0.770 0.000 2.530 150 I HA -0.185 3.985 4.170 0.001 0.000 0.257 150 I C 2.041 177.964 176.117 -0.323 0.000 1.179 150 I CA 1.009 62.058 61.300 -0.418 0.000 1.440 150 I CB -0.063 37.850 38.000 -0.145 0.000 1.087 150 I HN 0.585 nan 8.210 nan 0.000 0.440 151 G N 1.364 109.960 108.800 -0.339 0.000 2.484 151 G HA2 -0.130 3.831 3.960 0.001 0.000 0.218 151 G HA3 -0.130 3.831 3.960 0.001 0.000 0.218 151 G C 0.918 175.698 174.900 -0.200 0.000 1.130 151 G CA 0.009 44.985 45.100 -0.207 0.000 0.784 151 G HN 0.524 nan 8.290 nan 0.000 0.543 152 R N -0.400 119.942 120.500 -0.264 0.000 2.837 152 R HA 0.355 4.696 4.340 0.001 0.000 0.245 152 R C 0.034 176.149 176.300 -0.308 0.000 1.712 152 R CA -0.439 55.524 56.100 -0.228 0.000 1.539 152 R CB -0.565 29.641 30.300 -0.158 0.000 1.490 152 R HN 0.087 nan 8.270 nan 0.000 0.667 153 L N 0.430 121.407 121.223 -0.410 0.000 2.395 153 L HA 0.003 4.344 4.340 0.001 0.000 0.218 153 L C 0.233 176.871 176.870 -0.387 0.000 1.130 153 L CA -0.008 54.458 54.840 -0.625 0.000 0.826 153 L CB -0.013 41.455 42.059 -0.985 0.000 0.941 153 L HN 0.438 nan 8.230 nan 0.000 0.451 154 R N 0.217 120.579 120.500 -0.230 0.000 3.076 154 R HA -0.116 4.225 4.340 0.001 0.000 0.261 154 R C 0.161 176.409 176.300 -0.087 0.000 0.930 154 R CA 0.673 56.698 56.100 -0.125 0.000 0.649 154 R CB -3.217 27.020 30.300 -0.105 0.000 1.350 154 R HN 0.696 nan 8.270 nan 0.000 0.453 155 T N -2.807 111.708 114.554 -0.066 0.000 2.927 155 T HA 0.744 5.094 4.350 0.001 0.000 0.286 155 T C 1.708 176.432 174.700 0.040 0.000 1.040 155 T CA -0.674 61.419 62.100 -0.011 0.000 1.010 155 T CB 1.509 70.391 68.868 0.023 0.000 1.177 155 T HN 0.637 nan 8.240 nan 0.000 0.546 156 I N -0.585 120.032 120.570 0.079 0.000 2.916 156 I HA 0.087 4.258 4.170 0.001 0.000 0.267 156 I C 1.882 178.187 176.117 0.315 0.000 1.263 156 I CA 0.768 62.191 61.300 0.204 0.000 1.471 156 I CB -0.528 37.585 38.000 0.187 0.000 1.089 156 I HN 0.437 nan 8.210 nan 0.000 0.468 157 L N 2.147 123.458 121.223 0.146 0.000 2.187 157 L HA -0.189 4.152 4.340 0.001 0.000 0.213 157 L C 1.690 178.646 176.870 0.144 0.000 1.100 157 L CA 1.806 56.717 54.840 0.119 0.000 0.765 157 L CB -0.975 41.027 42.059 -0.094 0.000 0.904 157 L HN 0.231 nan 8.230 nan 0.000 0.437 158 D N -0.613 119.837 120.400 0.083 0.000 2.311 158 D HA -0.194 4.446 4.640 0.001 0.000 0.212 158 D C 2.298 178.622 176.300 0.041 0.000 0.972 158 D CA 0.925 54.949 54.000 0.039 0.000 0.887 158 D CB -0.163 40.642 40.800 0.009 0.000 0.915 158 D HN 0.387 nan 8.370 nan 0.000 0.497 159 L N 0.127 121.386 121.223 0.060 0.000 2.127 159 L HA -0.183 4.158 4.340 0.001 0.000 0.211 159 L C 2.368 179.201 176.870 -0.061 0.000 1.089 159 L CA 0.643 55.447 54.840 -0.059 0.000 0.757 159 L CB -0.422 41.475 42.059 -0.269 0.000 0.899 159 L HN 0.009 nan 8.230 nan 0.000 0.434 160 V N -0.452 119.489 119.914 0.045 0.000 2.287 160 V HA -0.309 3.811 4.120 0.001 0.000 0.248 160 V C 2.617 178.732 176.094 0.035 0.000 1.053 160 V CA 2.210 64.556 62.300 0.077 0.000 1.027 160 V CB -0.436 31.484 31.823 0.162 0.000 0.646 160 V HN 0.448 nan 8.190 nan 0.000 0.447 161 E N -0.594 119.621 120.200 0.024 0.000 2.076 161 E HA -0.145 4.205 4.350 0.001 0.000 0.190 161 E C 2.287 178.885 176.600 -0.004 0.000 0.979 161 E CA 1.246 57.651 56.400 0.008 0.000 0.807 161 E CB -0.113 29.587 29.700 0.000 0.000 0.761 161 E HN 0.729 nan 8.360 nan 0.000 0.454 162 K N -0.397 119.997 120.400 -0.011 0.000 2.031 162 K HA -0.053 4.268 4.320 0.001 0.000 0.205 162 K C 2.677 179.260 176.600 -0.028 0.000 1.049 162 K CA 1.627 57.903 56.287 -0.019 0.000 0.939 162 K CB -0.136 32.351 32.500 -0.021 0.000 0.717 162 K HN 0.376 nan 8.250 nan 0.000 0.438 163 E N 0.558 120.733 120.200 -0.042 0.000 2.140 163 E HA -0.013 4.337 4.350 0.001 0.000 0.191 163 E C 1.656 178.236 176.600 -0.034 0.000 0.973 163 E CA 1.219 57.587 56.400 -0.052 0.000 0.829 163 E CB -0.155 29.491 29.700 -0.091 0.000 0.781 163 E HN 0.249 nan 8.360 nan 0.000 0.466 164 S N -1.468 114.220 115.700 -0.020 0.000 2.559 164 S HA 0.441 4.912 4.470 0.001 0.000 0.226 164 S C 1.746 176.353 174.600 0.011 0.000 1.000 164 S CA 0.308 58.509 58.200 0.001 0.000 0.948 164 S CB 0.983 64.193 63.200 0.017 0.000 0.870 164 S HN 1.299 nan 8.310 nan 0.000 0.497 165 G N 2.048 110.852 108.800 0.006 0.000 2.166 165 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 165 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 165 G C 0.029 174.939 174.900 0.017 0.000 0.986 165 G CA 0.071 45.177 45.100 0.009 0.000 0.683 165 G HN 0.532 nan 8.290 nan 0.000 0.527 166 I N 1.373 121.958 120.570 0.025 0.000 2.331 166 I HA 0.314 4.485 4.170 0.001 0.000 0.292 166 I C 0.219 176.352 176.117 0.026 0.000 0.998 166 I CA -0.209 61.110 61.300 0.033 0.000 1.267 166 I CB 1.603 39.634 38.000 0.051 0.000 1.386 166 I HN -0.017 nan 8.210 nan 0.000 0.476 167 T N 7.536 122.102 114.554 0.020 0.000 2.771 167 T HA 0.576 4.927 4.350 0.001 0.000 0.281 167 T C -0.113 174.594 174.700 0.012 0.000 0.982 167 T CA -0.275 61.831 62.100 0.010 0.000 0.978 167 T CB 1.014 69.888 68.868 0.009 0.000 0.930 167 T HN 0.284 nan 8.240 nan 0.000 0.447 168 I N 3.025 123.592 120.570 -0.005 0.000 2.437 168 I HA 0.245 4.416 4.170 0.001 0.000 0.279 168 I C 0.446 176.527 176.117 -0.061 0.000 1.028 168 I CA -0.693 60.599 61.300 -0.014 0.000 1.142 168 I CB 1.249 39.244 38.000 -0.008 0.000 1.266 168 I HN 0.527 nan 8.210 nan 0.000 0.461 169 E N 4.307 124.486 120.200 -0.035 0.000 2.529 169 E HA 0.137 4.487 4.350 0.001 0.000 0.259 169 E C 1.248 177.632 176.600 -0.360 0.000 0.966 169 E CA 1.132 57.498 56.400 -0.057 0.000 0.937 169 E CB 0.478 30.252 29.700 0.123 0.000 0.923 169 E HN 0.926 nan 8.360 nan 0.000 0.468 170 G N 1.716 110.092 108.800 -0.707 0.000 2.304 170 G HA2 -0.344 3.616 3.960 0.001 0.000 0.252 170 G HA3 -0.344 3.616 3.960 0.001 0.000 0.252 170 G C 0.902 175.484 174.900 -0.530 0.000 1.014 170 G CA 0.435 44.755 45.100 -1.301 0.000 0.619 170 G HN 0.423 nan 8.290 nan 0.000 0.525 171 V N 1.536 121.263 119.914 -0.311 0.000 2.484 171 V HA 0.100 4.221 4.120 0.001 0.000 0.236 171 V C 1.935 177.942 176.094 -0.145 0.000 1.062 171 V CA 2.134 64.324 62.300 -0.183 0.000 1.081 171 V CB -0.192 31.558 31.823 -0.121 0.000 0.751 171 V HN 0.675 nan 8.190 nan 0.000 0.484 172 N N 0.891 119.521 118.700 -0.116 0.000 2.238 172 N HA 0.052 4.792 4.740 0.001 0.000 0.222 172 N C 0.155 175.613 175.510 -0.088 0.000 1.133 172 N CA 0.470 53.466 53.050 -0.090 0.000 0.854 172 N CB 0.040 38.495 38.487 -0.053 0.000 1.041 172 N HN 0.603 nan 8.380 nan 0.000 0.510 173 T N -3.333 111.154 114.554 -0.111 0.000 2.901 173 T HA 0.634 4.984 4.350 0.001 0.000 0.293 173 T C -3.345 171.302 174.700 -0.087 0.000 1.084 173 T CA -1.980 60.073 62.100 -0.079 0.000 1.008 173 T CB 2.735 71.582 68.868 -0.034 0.000 1.170 173 T HN -0.172 nan 8.240 nan 0.000 0.509 174 P HA 0.442 nan 4.420 nan 0.000 0.281 174 P C -1.537 175.886 177.300 0.206 0.000 1.249 174 P CA -0.508 62.624 63.100 0.053 0.000 0.810 174 P CB 0.332 32.066 31.700 0.058 0.000 1.008 175 Y N 0.562 120.873 120.300 0.018 0.000 2.446 175 Y HA 0.489 5.039 4.550 0.001 0.000 0.345 175 Y C 0.185 176.034 175.900 -0.085 0.000 0.984 175 Y CA -1.263 56.785 58.100 -0.085 0.000 1.058 175 Y CB 1.554 39.944 38.460 -0.116 0.000 1.220 175 Y HN 0.165 nan 8.280 nan 0.000 0.455 176 L N 3.362 124.491 121.223 -0.157 0.000 2.331 176 L HA 0.516 4.856 4.340 0.001 0.000 0.275 176 L C -1.465 175.038 176.870 -0.611 0.000 1.022 176 L CA -0.991 53.702 54.840 -0.245 0.000 0.812 176 L CB 1.601 43.528 42.059 -0.220 0.000 1.257 176 L HN 0.484 nan 8.230 nan 0.000 0.435 177 Y N 1.403 121.408 120.300 -0.492 0.000 2.327 177 Y HA 0.408 4.959 4.550 0.001 0.000 0.325 177 Y C -0.753 174.783 175.900 -0.607 0.000 0.999 177 Y CA -0.513 57.290 58.100 -0.495 0.000 1.195 177 Y CB 1.273 39.519 38.460 -0.357 0.000 1.132 177 Y HN 0.253 nan 8.280 nan 0.000 0.455 178 F N 2.334 122.167 119.950 -0.195 0.000 2.350 178 F HA 0.564 5.092 4.527 0.001 0.000 0.365 178 F C 0.989 176.849 175.800 0.100 0.000 1.122 178 F CA -0.740 57.121 58.000 -0.230 0.000 1.139 178 F CB 0.932 39.588 39.000 -0.574 0.000 1.220 178 F HN 0.579 nan 8.300 nan 0.000 0.499 179 G N 4.042 113.087 108.800 0.407 0.000 2.451 179 G HA2 0.669 4.629 3.960 0.001 0.000 0.303 179 G HA3 0.669 4.629 3.960 0.001 0.000 0.303 179 G C -0.642 174.646 174.900 0.646 0.000 1.166 179 G CA -0.807 44.587 45.100 0.490 0.000 0.884 179 G HN 0.640 nan 8.290 nan 0.000 0.514 180 M N 0.060 119.941 119.600 0.470 0.000 2.745 180 M HA 0.527 5.007 4.480 0.001 0.000 0.290 180 M C -0.393 176.092 176.300 0.308 0.000 1.262 180 M CA -1.232 54.302 55.300 0.390 0.000 0.795 180 M CB 2.133 34.871 32.600 0.231 0.000 1.758 180 M HN 0.635 nan 8.290 nan 0.000 0.461 181 W N 2.593 124.000 121.300 0.178 0.000 2.343 181 W HA 0.042 4.703 4.660 0.001 0.000 0.337 181 W C 0.086 176.670 176.519 0.108 0.000 1.320 181 W CA 0.901 58.334 57.345 0.147 0.000 1.290 181 W CB 0.478 30.019 29.460 0.135 0.000 1.206 181 W HN 1.019 nan 8.180 nan 0.000 0.565 182 K N 1.783 121.722 120.400 -0.769 0.000 3.553 182 K HA -0.223 4.098 4.320 0.001 0.000 0.303 182 K C 0.434 176.777 176.600 -0.428 0.000 1.327 182 K CA 1.389 57.062 56.287 -1.023 0.000 0.983 182 K CB -1.631 30.015 32.500 -1.423 0.000 1.275 182 K HN 0.704 nan 8.250 nan 0.000 0.453 183 T N -0.983 113.390 114.554 -0.302 0.000 2.930 183 T HA 0.448 4.798 4.350 0.001 0.000 0.306 183 T C 0.161 174.628 174.700 -0.388 0.000 1.045 183 T CA -0.227 61.648 62.100 -0.375 0.000 1.134 183 T CB 1.661 70.160 68.868 -0.615 0.000 0.961 183 T HN 0.144 nan 8.240 nan 0.000 0.545 184 S N 1.495 117.013 115.700 -0.302 0.000 2.570 184 S HA 0.718 5.188 4.470 0.001 0.000 0.286 184 S C -0.916 173.715 174.600 0.050 0.000 1.099 184 S CA -1.013 57.088 58.200 -0.166 0.000 0.913 184 S CB 1.033 64.165 63.200 -0.113 0.000 1.085 184 S HN 0.809 nan 8.310 nan 0.000 0.480 185 F N 0.324 120.202 119.950 -0.119 0.000 2.493 185 F HA 0.909 5.437 4.527 0.001 0.000 0.329 185 F C 0.096 175.864 175.800 -0.055 0.000 1.126 185 F CA -1.284 56.686 58.000 -0.051 0.000 0.937 185 F CB 0.484 39.447 39.000 -0.062 0.000 1.146 185 F HN 0.633 nan 8.300 nan 0.000 0.442 186 A N 3.105 125.978 122.820 0.088 0.000 2.346 186 A HA 0.261 4.581 4.320 0.001 0.000 0.252 186 A C -0.758 176.934 177.584 0.180 0.000 1.089 186 A CA -0.588 51.490 52.037 0.068 0.000 0.797 186 A CB 0.221 19.295 19.000 0.124 0.000 1.047 186 A HN 0.896 nan 8.150 nan 0.000 0.494 187 W N 2.053 123.452 121.300 0.165 0.000 2.347 187 W HA 0.363 5.023 4.660 0.001 0.000 0.333 187 W C 0.895 177.549 176.519 0.225 0.000 1.383 187 W CA 1.605 59.035 57.345 0.141 0.000 1.283 187 W CB 0.231 29.711 29.460 0.035 0.000 1.253 187 W HN 0.800 nan 8.180 nan 0.000 0.563 188 H N 0.299 119.583 119.070 0.357 0.000 3.024 188 H HA 0.381 4.938 4.556 0.001 0.000 0.324 188 H C -0.760 174.465 175.328 -0.171 0.000 1.347 188 H CA -0.828 55.311 56.048 0.152 0.000 1.182 188 H CB 0.608 30.383 29.762 0.022 0.000 1.889 188 H HN 0.266 nan 8.280 nan 0.000 0.528 189 T N -0.626 113.696 114.554 -0.387 0.000 2.936 189 T HA 0.350 4.700 4.350 0.001 0.000 0.282 189 T C 0.118 174.863 174.700 0.075 0.000 1.003 189 T CA -0.923 60.976 62.100 -0.336 0.000 1.005 189 T CB 1.832 70.407 68.868 -0.487 0.000 1.097 189 T HN 0.516 nan 8.240 nan 0.000 0.532 190 E N 1.206 121.473 120.200 0.112 0.000 2.392 190 E HA 0.136 4.486 4.350 0.001 0.000 0.256 190 E C -0.133 176.530 176.600 0.106 0.000 1.145 190 E CA -0.363 56.124 56.400 0.146 0.000 0.929 190 E CB 0.252 29.985 29.700 0.055 0.000 0.998 190 E HN 0.613 nan 8.360 nan 0.000 0.442 191 D N 2.272 122.724 120.400 0.087 0.000 2.533 191 D HA -0.107 4.534 4.640 0.001 0.000 0.236 191 D C 0.954 177.323 176.300 0.115 0.000 1.137 191 D CA 0.620 54.672 54.000 0.087 0.000 0.867 191 D CB 0.334 41.166 40.800 0.053 0.000 1.170 191 D HN 0.283 nan 8.370 nan 0.000 0.474 192 M N 1.286 120.989 119.600 0.171 0.000 2.811 192 M HA -0.258 4.222 4.480 0.001 0.000 0.183 192 M C -0.209 176.324 176.300 0.389 0.000 0.618 192 M CA 0.648 56.114 55.300 0.277 0.000 0.633 192 M CB -1.857 30.969 32.600 0.376 0.000 2.305 192 M HN 0.502 nan 8.290 nan 0.000 0.472 193 D N -0.210 120.345 120.400 0.259 0.000 2.751 193 D HA -0.186 4.455 4.640 0.001 0.000 0.233 193 D C 0.302 176.747 176.300 0.240 0.000 1.149 193 D CA 0.814 54.956 54.000 0.237 0.000 0.682 193 D CB -1.278 39.702 40.800 0.301 0.000 1.068 193 D HN 0.531 nan 8.370 nan 0.000 0.429 194 L N -0.588 120.676 121.223 0.069 0.000 2.474 194 L HA 0.093 4.433 4.340 0.001 0.000 0.259 194 L C 1.178 177.833 176.870 -0.359 0.000 1.232 194 L CA -0.184 54.445 54.840 -0.352 0.000 0.821 194 L CB 0.158 41.923 42.059 -0.490 0.000 1.108 194 L HN -0.038 nan 8.230 nan 0.000 0.495 195 Y N -0.381 119.499 120.300 -0.700 0.000 2.326 195 Y HA 0.248 4.798 4.550 0.001 0.000 0.333 195 Y C 0.700 176.173 175.900 -0.711 0.000 1.240 195 Y CA -0.342 57.232 58.100 -0.878 0.000 1.365 195 Y CB 0.895 38.254 38.460 -1.835 0.000 1.289 195 Y HN 0.522 nan 8.280 nan 0.000 0.548 196 S N 2.255 117.781 115.700 -0.290 0.000 2.599 196 S HA 0.765 5.235 4.470 0.001 0.000 0.294 196 S C -1.104 173.577 174.600 0.135 0.000 1.094 196 S CA -0.915 57.248 58.200 -0.062 0.000 0.931 196 S CB 1.966 65.174 63.200 0.013 0.000 1.093 196 S HN 0.669 nan 8.310 nan 0.000 0.488 197 I N 1.763 122.482 120.570 0.248 0.000 2.545 197 I HA 0.537 4.708 4.170 0.001 0.000 0.292 197 I C -1.469 174.790 176.117 0.237 0.000 1.040 197 I CA -0.595 60.872 61.300 0.278 0.000 1.068 197 I CB 1.676 39.815 38.000 0.232 0.000 1.251 197 I HN 0.822 nan 8.210 nan 0.000 0.424 198 N N 6.560 125.420 118.700 0.266 0.000 2.480 198 N HA 0.211 4.951 4.740 0.001 0.000 0.289 198 N C -2.153 173.499 175.510 0.237 0.000 1.073 198 N CA -0.314 52.872 53.050 0.227 0.000 0.885 198 N CB 1.701 40.338 38.487 0.249 0.000 1.421 198 N HN 0.561 nan 8.380 nan 0.000 0.503 199 Y N 3.759 124.062 120.300 0.006 0.000 2.331 199 Y HA 0.468 5.018 4.550 0.001 0.000 0.338 199 Y C -0.840 174.855 175.900 -0.343 0.000 0.992 199 Y CA -0.947 56.961 58.100 -0.321 0.000 1.121 199 Y CB 0.985 39.162 38.460 -0.471 0.000 1.184 199 Y HN 0.435 nan 8.280 nan 0.000 0.469 200 L N 7.464 128.107 121.223 -0.967 0.000 2.334 200 L HA 0.220 4.561 4.340 0.001 0.000 0.286 200 L C 1.042 177.224 176.870 -1.147 0.000 1.108 200 L CA 0.363 54.717 54.840 -0.811 0.000 0.875 200 L CB -0.378 41.380 42.059 -0.503 0.000 1.246 200 L HN 0.822 nan 8.230 nan 0.000 0.439 201 H N 4.863 123.447 119.070 -0.811 0.000 2.319 201 H HA -0.054 4.502 4.556 0.001 0.000 0.299 201 H C -0.051 174.942 175.328 -0.559 0.000 1.092 201 H CA 2.001 57.703 56.048 -0.577 0.000 1.302 201 H CB 0.106 29.586 29.762 -0.469 0.000 1.373 201 H HN 0.581 nan 8.280 nan 0.000 0.497 202 F N -3.223 116.452 119.950 -0.458 0.000 2.741 202 F HA 0.524 5.051 4.527 0.001 0.000 0.311 202 F C 0.325 175.954 175.800 -0.286 0.000 1.149 202 F CA -0.365 57.410 58.000 -0.375 0.000 0.930 202 F CB 0.909 39.640 39.000 -0.448 0.000 1.312 202 F HN 0.340 nan 8.300 nan 0.000 0.450 203 G N 0.848 109.708 108.800 0.099 0.000 2.472 203 G HA2 0.138 4.098 3.960 0.001 0.000 0.205 203 G HA3 0.138 4.098 3.960 0.001 0.000 0.205 203 G C -1.303 173.605 174.900 0.015 0.000 1.270 203 G CA -0.519 44.635 45.100 0.089 0.000 0.974 203 G HN 0.870 nan 8.290 nan 0.000 0.542 204 E N 1.280 121.507 120.200 0.044 0.000 2.374 204 E HA 0.481 4.831 4.350 0.001 0.000 0.260 204 E C -1.993 174.572 176.600 -0.059 0.000 1.101 204 E CA -1.348 55.092 56.400 0.067 0.000 0.907 204 E CB 0.303 30.120 29.700 0.196 0.000 1.014 204 E HN 0.268 nan 8.360 nan 0.000 0.427 205 P HA 0.074 nan 4.420 nan 0.000 0.271 205 P C -0.519 176.513 177.300 -0.446 0.000 1.233 205 P CA 0.067 62.919 63.100 -0.413 0.000 0.789 205 P CB 0.508 31.791 31.700 -0.695 0.000 0.951 206 K N 0.910 121.100 120.400 -0.350 0.000 2.413 206 K HA 0.451 4.772 4.320 0.001 0.000 0.257 206 K C -1.001 175.446 176.600 -0.255 0.000 0.946 206 K CA -0.354 55.773 56.287 -0.266 0.000 0.823 206 K CB 0.749 33.171 32.500 -0.129 0.000 1.109 206 K HN 0.315 nan 8.250 nan 0.000 0.427 207 S N 2.966 118.382 115.700 -0.472 0.000 2.525 207 S HA 0.515 4.986 4.470 0.001 0.000 0.290 207 S C -1.415 172.864 174.600 -0.534 0.000 1.152 207 S CA -0.610 57.318 58.200 -0.453 0.000 1.072 207 S CB 0.466 63.303 63.200 -0.604 0.000 1.027 207 S HN 0.460 nan 8.310 nan 0.000 0.500 208 W N 1.432 122.457 121.300 -0.458 0.000 2.844 208 W HA 0.586 5.247 4.660 0.001 0.000 0.340 208 W C -1.232 175.031 176.519 -0.426 0.000 1.093 208 W CA -0.707 56.463 57.345 -0.291 0.000 1.212 208 W CB 0.706 30.143 29.460 -0.038 0.000 1.422 208 W HN 0.545 nan 8.180 nan 0.000 0.515 209 Y N 1.183 121.626 120.300 0.239 0.000 2.468 209 Y HA 0.644 5.194 4.550 0.001 0.000 0.342 209 Y C 0.308 176.458 175.900 0.417 0.000 1.021 209 Y CA -0.990 57.305 58.100 0.326 0.000 1.079 209 Y CB 2.465 41.051 38.460 0.210 0.000 1.226 209 Y HN 0.243 nan 8.280 nan 0.000 0.460 210 S N 1.344 117.472 115.700 0.713 0.000 2.548 210 S HA 0.711 5.182 4.470 0.001 0.000 0.276 210 S C -1.751 173.211 174.600 0.603 0.000 1.129 210 S CA -0.608 57.974 58.200 0.636 0.000 0.931 210 S CB 1.063 64.517 63.200 0.422 0.000 1.068 210 S HN 0.390 nan 8.310 nan 0.000 0.480 211 V N 5.731 125.959 119.914 0.525 0.000 2.398 211 V HA 0.465 4.585 4.120 0.001 0.000 0.286 211 V C -2.292 173.951 176.094 0.247 0.000 1.026 211 V CA -2.084 60.418 62.300 0.337 0.000 0.868 211 V CB 1.490 33.416 31.823 0.173 0.000 0.982 211 V HN 0.723 nan 8.190 nan 0.000 0.443 212 P HA 0.085 nan 4.420 nan 0.000 0.262 212 P C -2.052 175.274 177.300 0.044 0.000 1.182 212 P CA -0.788 62.388 63.100 0.126 0.000 0.761 212 P CB 0.153 31.954 31.700 0.169 0.000 0.795 213 P HA -0.257 nan 4.420 nan 0.000 0.218 213 P C 1.272 178.387 177.300 -0.309 0.000 1.152 213 P CA 1.630 64.649 63.100 -0.136 0.000 0.857 213 P CB -0.322 31.332 31.700 -0.078 0.000 0.787 214 E N -1.946 118.113 120.200 -0.235 0.000 2.409 214 E HA -0.198 4.153 4.350 0.001 0.000 0.198 214 E C 0.842 177.248 176.600 -0.324 0.000 1.024 214 E CA 1.018 57.292 56.400 -0.211 0.000 0.861 214 E CB -0.715 28.851 29.700 -0.224 0.000 0.788 214 E HN 0.460 nan 8.360 nan 0.000 0.521 215 H N -0.397 118.703 119.070 0.050 0.000 2.672 215 H HA 0.228 4.784 4.556 0.001 0.000 0.277 215 H C 1.849 177.196 175.328 0.030 0.000 1.074 215 H CA 0.436 56.514 56.048 0.049 0.000 1.173 215 H CB 0.841 30.626 29.762 0.038 0.000 1.558 215 H HN 0.309 nan 8.280 nan 0.000 0.539 216 G N 1.731 110.603 108.800 0.120 0.000 2.442 216 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 216 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 216 G C 1.830 176.808 174.900 0.131 0.000 1.141 216 G CA 0.391 45.521 45.100 0.051 0.000 0.763 216 G HN 0.170 nan 8.290 nan 0.000 0.554 217 K N 0.430 120.993 120.400 0.271 0.000 2.147 217 K HA -0.001 4.320 4.320 0.001 0.000 0.205 217 K C 2.621 179.256 176.600 0.058 0.000 1.049 217 K CA 0.667 57.075 56.287 0.202 0.000 0.936 217 K CB -0.261 32.350 32.500 0.186 0.000 0.722 217 K HN 0.320 nan 8.250 nan 0.000 0.446 218 R N 0.448 120.973 120.500 0.043 0.000 2.075 218 R HA -0.076 4.264 4.340 0.001 0.000 0.232 218 R C 2.348 178.573 176.300 -0.126 0.000 1.126 218 R CA 0.778 56.867 56.100 -0.019 0.000 0.963 218 R CB -0.474 29.838 30.300 0.019 0.000 0.858 218 R HN 0.030 nan 8.270 nan 0.000 0.435 219 L N 1.853 122.957 121.223 -0.198 0.000 2.042 219 L HA -0.200 4.140 4.340 0.001 0.000 0.210 219 L C 1.755 178.388 176.870 -0.394 0.000 1.076 219 L CA 1.860 56.468 54.840 -0.386 0.000 0.749 219 L CB -0.308 41.383 42.059 -0.612 0.000 0.893 219 L HN 0.156 nan 8.230 nan 0.000 0.432 220 E N -0.862 119.148 120.200 -0.317 0.000 2.077 220 E HA -0.231 4.119 4.350 0.001 0.000 0.193 220 E C 2.303 178.837 176.600 -0.110 0.000 0.989 220 E CA 1.225 57.503 56.400 -0.204 0.000 0.800 220 E CB -0.173 29.501 29.700 -0.043 0.000 0.746 220 E HN 0.497 nan 8.360 nan 0.000 0.452 221 R N 0.352 120.791 120.500 -0.102 0.000 2.081 221 R HA -0.138 4.202 4.340 0.001 0.000 0.235 221 R C 2.495 178.668 176.300 -0.212 0.000 1.131 221 R CA 0.832 56.869 56.100 -0.105 0.000 0.960 221 R CB -0.384 29.868 30.300 -0.080 0.000 0.856 221 R HN 0.123 nan 8.270 nan 0.000 0.436 222 L N 0.834 121.878 121.223 -0.299 0.000 1.994 222 L HA -0.140 4.200 4.340 0.001 0.000 0.208 222 L C 2.295 178.807 176.870 -0.598 0.000 1.071 222 L CA 2.084 56.592 54.840 -0.553 0.000 0.745 222 L CB -0.699 41.067 42.059 -0.489 0.000 0.892 222 L HN 0.129 nan 8.230 nan 0.000 0.431 223 A N -0.466 122.220 122.820 -0.222 0.000 1.883 223 A HA -0.304 4.016 4.320 0.001 0.000 0.217 223 A C 2.464 180.239 177.584 0.319 0.000 1.186 223 A CA 2.159 54.290 52.037 0.156 0.000 0.624 223 A CB -0.755 18.307 19.000 0.103 0.000 0.822 223 A HN 0.539 nan 8.150 nan 0.000 0.444 224 K N -0.564 119.953 120.400 0.196 0.000 2.103 224 K HA -0.126 4.194 4.320 0.001 0.000 0.207 224 K C 1.967 178.549 176.600 -0.029 0.000 1.048 224 K CA 1.521 57.902 56.287 0.157 0.000 0.930 224 K CB -0.560 32.005 32.500 0.108 0.000 0.716 224 K HN 0.387 nan 8.250 nan 0.000 0.444 225 G N 0.240 108.918 108.800 -0.202 0.000 2.422 225 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 225 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 225 G C 1.099 175.838 174.900 -0.268 0.000 1.146 225 G CA 0.515 45.427 45.100 -0.314 0.000 0.769 225 G HN 0.255 nan 8.290 nan 0.000 0.547 226 F N -0.362 119.455 119.950 -0.222 0.000 2.293 226 F HA 0.345 4.872 4.527 0.001 0.000 0.297 226 F C 0.709 176.097 175.800 -0.687 0.000 1.089 226 F CA -0.470 57.239 58.000 -0.484 0.000 1.377 226 F CB -0.196 38.444 39.000 -0.600 0.000 1.051 226 F HN 0.001 nan 8.300 nan 0.000 0.511 227 F N 0.709 120.683 119.950 0.041 0.000 2.523 227 F HA 0.348 4.876 4.527 0.001 0.000 0.322 227 F C -1.750 173.887 175.800 -0.272 0.000 1.361 227 F CA -1.977 55.943 58.000 -0.134 0.000 1.151 227 F CB 0.294 39.157 39.000 -0.227 0.000 1.391 227 F HN -0.236 nan 8.300 nan 0.000 0.566 228 P HA -0.079 nan 4.420 nan 0.000 0.219 228 P C 1.771 179.020 177.300 -0.085 0.000 1.150 228 P CA 1.246 64.301 63.100 -0.075 0.000 0.814 228 P CB 0.321 31.988 31.700 -0.055 0.000 0.787 229 G N 0.052 108.813 108.800 -0.065 0.000 2.402 229 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 229 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 229 G C 1.779 176.621 174.900 -0.096 0.000 1.162 229 G CA 0.781 45.851 45.100 -0.050 0.000 0.777 229 G HN 0.208 nan 8.290 nan 0.000 0.539 230 S N 1.020 116.597 115.700 -0.206 0.000 2.356 230 S HA -0.023 4.447 4.470 0.001 0.000 0.223 230 S C 2.794 177.139 174.600 -0.426 0.000 1.032 230 S CA 1.238 59.211 58.200 -0.377 0.000 1.005 230 S CB -0.394 62.346 63.200 -0.765 0.000 0.867 230 S HN 0.567 nan 8.310 nan 0.000 0.449 231 A N 1.019 123.520 122.820 -0.533 0.000 1.933 231 A HA -0.159 4.162 4.320 0.001 0.000 0.218 231 A C 2.076 179.650 177.584 -0.017 0.000 1.175 231 A CA 1.368 53.314 52.037 -0.152 0.000 0.628 231 A CB -0.590 18.386 19.000 -0.041 0.000 0.814 231 A HN 0.518 nan 8.150 nan 0.000 0.444 232 Q N -0.175 119.599 119.800 -0.044 0.000 2.061 232 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 232 Q C 2.438 178.453 176.000 0.025 0.000 0.984 232 Q CA 2.105 57.907 55.803 -0.002 0.000 0.846 232 Q CB -0.188 28.545 28.738 -0.009 0.000 0.902 232 Q HN 0.842 nan 8.270 nan 0.000 0.421 233 S N -1.776 113.941 115.700 0.028 0.000 2.496 233 S HA 0.007 4.477 4.470 0.001 0.000 0.224 233 S C 0.489 175.153 174.600 0.107 0.000 0.996 233 S CA -0.150 58.088 58.200 0.063 0.000 0.927 233 S CB 0.424 63.665 63.200 0.068 0.000 0.774 233 S HN 0.371 nan 8.310 nan 0.000 0.524 234 C N 2.403 121.776 119.300 0.122 0.000 2.817 234 C HA 0.402 4.863 4.460 0.001 0.000 0.385 234 C C 1.312 176.406 174.990 0.173 0.000 1.050 234 C CA -0.542 58.573 59.018 0.162 0.000 1.245 234 C CB 0.901 28.784 27.740 0.238 0.000 1.706 234 C HN 0.689 nan 8.230 nan 0.000 0.488 235 E N 3.822 124.105 120.200 0.139 0.000 2.048 235 E HA -0.202 4.149 4.350 0.001 0.000 0.202 235 E C 1.216 177.911 176.600 0.158 0.000 1.021 235 E CA 1.811 58.296 56.400 0.142 0.000 0.825 235 E CB -0.085 29.676 29.700 0.101 0.000 0.756 235 E HN 0.777 nan 8.360 nan 0.000 0.454 236 A N 1.040 123.920 122.820 0.099 0.000 2.929 236 A HA 0.260 4.581 4.320 0.001 0.000 0.279 236 A C 1.110 178.612 177.584 -0.137 0.000 1.418 236 A CA -0.440 51.611 52.037 0.023 0.000 1.035 236 A CB -1.228 17.805 19.000 0.056 0.000 1.047 236 A HN 0.493 nan 8.150 nan 0.000 0.609 237 F N -1.521 118.285 119.950 -0.240 0.000 2.333 237 F HA -0.106 4.421 4.527 0.001 0.000 0.300 237 F C 1.206 176.739 175.800 -0.445 0.000 1.083 237 F CA 0.975 58.610 58.000 -0.609 0.000 1.395 237 F CB -0.542 38.269 39.000 -0.316 0.000 1.056 237 F HN 0.226 nan 8.300 nan 0.000 0.529 238 L N 0.567 121.204 121.223 -0.977 0.000 2.191 238 L HA -0.123 4.217 4.340 0.001 0.000 0.212 238 L C 2.610 179.399 176.870 -0.135 0.000 1.103 238 L CA 1.062 55.574 54.840 -0.548 0.000 0.769 238 L CB -0.616 41.217 42.059 -0.377 0.000 0.908 238 L HN 0.155 nan 8.230 nan 0.000 0.438 239 R N -0.726 119.711 120.500 -0.104 0.000 2.241 239 R HA -0.143 4.198 4.340 0.001 0.000 0.224 239 R C 1.828 178.212 176.300 0.140 0.000 1.101 239 R CA 0.934 57.063 56.100 0.047 0.000 0.995 239 R CB -0.512 29.832 30.300 0.073 0.000 0.870 239 R HN 0.611 nan 8.270 nan 0.000 0.463 240 H N 0.816 119.917 119.070 0.052 0.000 2.518 240 H HA 0.006 4.562 4.556 0.001 0.000 0.289 240 H C 0.212 175.554 175.328 0.024 0.000 1.051 240 H CA 0.104 56.181 56.048 0.048 0.000 1.280 240 H CB 0.048 29.851 29.762 0.069 0.000 1.380 240 H HN 0.001 nan 8.280 nan 0.000 0.566 241 K N -0.493 119.986 120.400 0.133 0.000 3.150 241 K HA -0.227 4.093 4.320 0.001 0.000 0.267 241 K C 0.089 176.733 176.600 0.073 0.000 1.028 241 K CA 0.570 56.909 56.287 0.086 0.000 0.753 241 K CB -1.045 31.462 32.500 0.012 0.000 1.288 241 K HN 0.450 nan 8.250 nan 0.000 0.473 242 M N -0.858 118.777 119.600 0.059 0.000 2.306 242 M HA 0.024 4.504 4.480 0.001 0.000 0.292 242 M C -0.125 176.164 176.300 -0.019 0.000 1.018 242 M CA 0.252 55.545 55.300 -0.012 0.000 1.007 242 M CB 1.215 33.766 32.600 -0.082 0.000 1.510 242 M HN 0.003 nan 8.290 nan 0.000 0.537 243 T N 2.550 117.121 114.554 0.028 0.000 2.758 243 T HA 0.616 4.967 4.350 0.001 0.000 0.285 243 T C -0.439 174.420 174.700 0.264 0.000 0.981 243 T CA -0.294 61.830 62.100 0.039 0.000 0.965 243 T CB 1.269 70.095 68.868 -0.070 0.000 0.927 243 T HN 0.102 nan 8.240 nan 0.000 0.448 244 L N 4.551 125.982 121.223 0.347 0.000 2.341 244 L HA 0.674 5.014 4.340 0.001 0.000 0.278 244 L C -0.557 176.688 176.870 0.626 0.000 1.005 244 L CA -0.898 54.246 54.840 0.506 0.000 0.818 244 L CB 1.484 43.799 42.059 0.426 0.000 1.259 244 L HN 0.520 nan 8.230 nan 0.000 0.418 245 I N 1.942 122.921 120.570 0.682 0.000 2.512 245 I HA 0.230 4.400 4.170 0.001 0.000 0.287 245 I C 0.200 176.341 176.117 0.041 0.000 1.069 245 I CA -0.417 61.076 61.300 0.323 0.000 1.056 245 I CB 2.393 40.462 38.000 0.114 0.000 1.229 245 I HN 0.660 nan 8.210 nan 0.000 0.429 246 S N 6.318 121.735 115.700 -0.471 0.000 2.593 246 S HA 0.353 4.824 4.470 0.001 0.000 0.269 246 S C -1.685 172.429 174.600 -0.810 0.000 1.334 246 S CA -0.935 56.490 58.200 -1.292 0.000 1.015 246 S CB 0.944 63.371 63.200 -1.287 0.000 0.912 246 S HN 0.466 nan 8.310 nan 0.000 0.541 247 P HA -0.064 nan 4.420 nan 0.000 0.220 247 P C 1.506 178.613 177.300 -0.322 0.000 1.148 247 P CA 0.902 63.578 63.100 -0.706 0.000 0.803 247 P CB -0.108 31.387 31.700 -0.342 0.000 0.782 248 L N -1.659 119.393 121.223 -0.285 0.000 2.083 248 L HA -0.127 4.214 4.340 0.001 0.000 0.209 248 L C 2.712 179.524 176.870 -0.096 0.000 1.083 248 L CA 1.258 56.021 54.840 -0.128 0.000 0.752 248 L CB -0.760 41.221 42.059 -0.131 0.000 0.899 248 L HN -0.050 nan 8.230 nan 0.000 0.433 249 M N -0.595 118.911 119.600 -0.156 0.000 2.132 249 M HA -0.147 4.333 4.480 0.001 0.000 0.263 249 M C 2.354 178.698 176.300 0.074 0.000 1.065 249 M CA 1.604 56.894 55.300 -0.016 0.000 1.122 249 M CB -0.765 31.765 32.600 -0.117 0.000 1.365 249 M HN 0.253 nan 8.290 nan 0.000 0.411 250 L N -0.348 120.803 121.223 -0.119 0.000 2.046 250 L HA -0.249 4.092 4.340 0.001 0.000 0.208 250 L C 2.592 179.514 176.870 0.085 0.000 1.077 250 L CA 1.358 56.136 54.840 -0.104 0.000 0.747 250 L CB -0.800 40.999 42.059 -0.434 0.000 0.896 250 L HN 0.344 nan 8.230 nan 0.000 0.432 251 K N 0.854 121.332 120.400 0.129 0.000 2.057 251 K HA -0.233 4.087 4.320 0.001 0.000 0.206 251 K C 2.248 178.889 176.600 0.068 0.000 1.050 251 K CA 1.419 57.817 56.287 0.185 0.000 0.935 251 K CB 0.022 32.648 32.500 0.210 0.000 0.715 251 K HN 0.088 nan 8.250 nan 0.000 0.439 252 K N -0.283 120.131 120.400 0.024 0.000 2.074 252 K HA -0.193 4.128 4.320 0.001 0.000 0.209 252 K C 1.239 177.695 176.600 -0.241 0.000 1.048 252 K CA 1.715 57.933 56.287 -0.115 0.000 0.926 252 K CB -0.122 32.289 32.500 -0.149 0.000 0.713 252 K HN 0.217 nan 8.250 nan 0.000 0.444 253 Y N -0.313 119.990 120.300 0.004 0.000 2.461 253 Y HA 0.213 4.763 4.550 0.001 0.000 0.277 253 Y C 1.087 176.970 175.900 -0.028 0.000 1.182 253 Y CA 0.387 58.482 58.100 -0.009 0.000 1.276 253 Y CB 0.811 39.268 38.460 -0.006 0.000 1.087 253 Y HN 0.351 nan 8.280 nan 0.000 0.519 254 G N 0.818 109.659 108.800 0.069 0.000 2.176 254 G HA2 -0.251 3.709 3.960 0.001 0.000 0.252 254 G HA3 -0.251 3.709 3.960 0.001 0.000 0.252 254 G C -0.202 174.708 174.900 0.016 0.000 1.024 254 G CA -0.159 44.959 45.100 0.030 0.000 0.755 254 G HN 0.150 nan 8.290 nan 0.000 0.507 255 I N 1.048 121.648 120.570 0.050 0.000 2.352 255 I HA 0.272 4.442 4.170 0.001 0.000 0.290 255 I C -1.779 174.402 176.117 0.107 0.000 1.036 255 I CA -3.020 58.285 61.300 0.010 0.000 1.336 255 I CB 0.511 38.480 38.000 -0.052 0.000 1.407 255 I HN -0.111 nan 8.210 nan 0.000 0.497 256 P HA 0.283 nan 4.420 nan 0.000 0.271 256 P C -0.814 176.644 177.300 0.263 0.000 1.216 256 P CA 0.219 63.344 63.100 0.041 0.000 0.771 256 P CB 0.371 31.981 31.700 -0.150 0.000 0.864 257 F N -0.280 119.723 119.950 0.089 0.000 2.713 257 F HA 0.759 5.287 4.527 0.001 0.000 0.311 257 F C -1.630 174.293 175.800 0.205 0.000 1.141 257 F CA -1.019 57.093 58.000 0.186 0.000 0.939 257 F CB 1.393 40.540 39.000 0.245 0.000 1.325 257 F HN 0.107 nan 8.300 nan 0.000 0.453 258 D N 0.354 120.938 120.400 0.306 0.000 2.531 258 D HA 0.566 5.206 4.640 0.001 0.000 0.244 258 D C -1.749 174.801 176.300 0.417 0.000 1.090 258 D CA -0.513 53.586 54.000 0.165 0.000 0.989 258 D CB 2.650 43.512 40.800 0.103 0.000 1.433 258 D HN 0.794 nan 8.370 nan 0.000 0.492 259 K N -0.597 119.964 120.400 0.268 0.000 2.482 259 K HA 0.804 5.124 4.320 0.001 0.000 0.257 259 K C -1.515 175.109 176.600 0.040 0.000 0.969 259 K CA -1.053 55.363 56.287 0.214 0.000 0.842 259 K CB 2.700 35.380 32.500 0.300 0.000 1.359 259 K HN 0.155 nan 8.250 nan 0.000 0.441 260 V N 0.458 120.340 119.914 -0.054 0.000 3.077 260 V HA 0.411 4.531 4.120 0.001 0.000 0.299 260 V C -1.736 174.249 176.094 -0.183 0.000 1.276 260 V CA -0.256 61.970 62.300 -0.124 0.000 0.993 260 V CB 2.695 34.459 31.823 -0.098 0.000 1.076 260 V HN 0.954 nan 8.190 nan 0.000 0.434 261 T N 5.298 119.699 114.554 -0.255 0.000 2.770 261 T HA 0.395 4.746 4.350 0.001 0.000 0.283 261 T C -0.627 173.974 174.700 -0.164 0.000 0.988 261 T CA -0.103 61.841 62.100 -0.260 0.000 0.957 261 T CB 1.212 69.841 68.868 -0.399 0.000 0.930 261 T HN 0.776 nan 8.240 nan 0.000 0.443 262 Q N 3.401 123.148 119.800 -0.088 0.000 2.274 262 Q HA 0.220 4.561 4.340 0.001 0.000 0.256 262 Q C -0.417 175.494 176.000 -0.149 0.000 0.927 262 Q CA -0.476 55.270 55.803 -0.096 0.000 0.939 262 Q CB 0.707 29.466 28.738 0.035 0.000 1.201 262 Q HN 0.570 nan 8.270 nan 0.000 0.426 263 E N 1.731 121.841 120.200 -0.150 0.000 2.239 263 E HA 0.450 4.801 4.350 0.001 0.000 0.261 263 E C -0.672 175.814 176.600 -0.190 0.000 1.016 263 E CA -0.775 55.535 56.400 -0.150 0.000 0.882 263 E CB 1.117 30.760 29.700 -0.095 0.000 1.190 263 E HN 0.759 nan 8.360 nan 0.000 0.415 264 A N 0.113 122.826 122.820 -0.177 0.000 2.565 264 A HA 0.342 4.662 4.320 0.001 0.000 0.237 264 A C 1.191 178.642 177.584 -0.222 0.000 1.053 264 A CA 1.085 52.983 52.037 -0.232 0.000 0.755 264 A CB -0.676 18.251 19.000 -0.123 0.000 0.980 264 A HN 0.859 nan 8.150 nan 0.000 0.506 265 G N 1.413 109.982 108.800 -0.384 0.000 2.175 265 G HA2 -0.184 3.777 3.960 0.001 0.000 0.244 265 G HA3 -0.184 3.777 3.960 0.001 0.000 0.244 265 G C -0.087 174.753 174.900 -0.099 0.000 0.982 265 G CA 0.509 45.516 45.100 -0.155 0.000 0.641 265 G HN 0.912 nan 8.290 nan 0.000 0.527 266 E N -0.635 119.383 120.200 -0.303 0.000 2.195 266 E HA 0.646 4.997 4.350 0.001 0.000 0.271 266 E C -0.737 175.747 176.600 -0.193 0.000 0.923 266 E CA -0.919 55.386 56.400 -0.158 0.000 0.790 266 E CB 1.256 30.878 29.700 -0.130 0.000 1.155 266 E HN 0.135 nan 8.360 nan 0.000 0.402 267 F N 1.869 121.881 119.950 0.103 0.000 2.385 267 F HA 0.339 4.866 4.527 0.001 0.000 0.336 267 F C 0.392 176.188 175.800 -0.007 0.000 1.100 267 F CA -0.629 57.467 58.000 0.160 0.000 1.116 267 F CB 0.828 40.005 39.000 0.295 0.000 1.166 267 F HN 0.129 nan 8.300 nan 0.000 0.511 268 M N 4.584 124.239 119.600 0.091 0.000 2.436 268 M HA 0.446 4.926 4.480 0.001 0.000 0.331 268 M C -0.848 175.404 176.300 -0.080 0.000 1.135 268 M CA -0.661 54.512 55.300 -0.211 0.000 0.987 268 M CB 1.945 34.018 32.600 -0.878 0.000 1.687 268 M HN 0.283 nan 8.290 nan 0.000 0.445 269 I N 2.437 122.937 120.570 -0.117 0.000 2.406 269 I HA 0.352 4.522 4.170 0.001 0.000 0.290 269 I C 0.458 176.352 176.117 -0.371 0.000 0.999 269 I CA -0.388 60.819 61.300 -0.155 0.000 1.124 269 I CB 1.658 39.562 38.000 -0.160 0.000 1.289 269 I HN 0.679 nan 8.210 nan 0.000 0.441 270 T N 3.511 117.832 114.554 -0.388 0.000 2.867 270 T HA 0.712 5.062 4.350 0.001 0.000 0.282 270 T C -0.561 173.823 174.700 -0.527 0.000 1.000 270 T CA -0.338 61.531 62.100 -0.385 0.000 1.042 270 T CB 1.124 69.715 68.868 -0.461 0.000 0.973 270 T HN 0.138 nan 8.240 nan 0.000 0.465 271 F N 1.824 121.633 119.950 -0.234 0.000 2.483 271 F HA 0.542 5.070 4.527 0.001 0.000 0.329 271 F C -2.149 173.316 175.800 -0.559 0.000 1.064 271 F CA -2.817 54.886 58.000 -0.495 0.000 0.986 271 F CB 0.984 39.820 39.000 -0.273 0.000 1.218 271 F HN 0.377 nan 8.300 nan 0.000 0.484 272 P HA -0.121 nan 4.420 nan 0.000 0.258 272 P C -0.511 176.633 177.300 -0.259 0.000 1.172 272 P CA 0.897 63.630 63.100 -0.612 0.000 0.762 272 P CB -0.192 30.760 31.700 -1.247 0.000 0.764 273 Y N 1.795 121.976 120.300 -0.198 0.000 4.272 273 Y HA -0.224 4.326 4.550 0.001 0.000 0.232 273 Y C 0.543 176.375 175.900 -0.114 0.000 1.149 273 Y CA 1.229 59.269 58.100 -0.101 0.000 1.961 273 Y CB -1.668 36.874 38.460 0.136 0.000 1.611 273 Y HN 0.476 nan 8.280 nan 0.000 0.682 274 G N 1.303 110.028 108.800 -0.125 0.000 2.393 274 G HA2 0.384 4.344 3.960 0.001 0.000 0.311 274 G HA3 0.384 4.344 3.960 0.001 0.000 0.311 274 G C -0.733 174.208 174.900 0.068 0.000 1.067 274 G CA -0.402 44.698 45.100 0.001 0.000 1.000 274 G HN 0.315 nan 8.290 nan 0.000 0.422 275 Y N 3.665 123.995 120.300 0.049 0.000 2.526 275 Y HA 0.208 4.759 4.550 0.001 0.000 0.330 275 Y C 1.355 177.538 175.900 0.471 0.000 1.156 275 Y CA 0.374 58.562 58.100 0.147 0.000 1.419 275 Y CB 0.575 39.075 38.460 0.067 0.000 1.250 275 Y HN 0.656 nan 8.280 nan 0.000 0.540 276 H N 0.903 120.208 119.070 0.390 0.000 2.985 276 H HA 0.933 5.489 4.556 0.001 0.000 0.360 276 H C -1.593 173.661 175.328 -0.123 0.000 1.221 276 H CA -1.453 54.749 56.048 0.257 0.000 1.121 276 H CB 1.452 31.436 29.762 0.370 0.000 1.854 276 H HN 0.649 nan 8.280 nan 0.000 0.551 277 A N 0.076 122.615 122.820 -0.469 0.000 2.610 277 A HA 0.845 5.166 4.320 0.001 0.000 0.291 277 A C -0.511 176.421 177.584 -1.088 0.000 1.086 277 A CA -0.191 51.286 52.037 -0.934 0.000 0.677 277 A CB 1.835 19.781 19.000 -1.758 0.000 1.278 277 A HN 1.388 nan 8.150 nan 0.000 0.414 278 G N -1.173 106.507 108.800 -1.867 0.000 2.348 278 G HA2 0.737 4.697 3.960 0.001 0.000 0.296 278 G HA3 0.737 4.697 3.960 0.001 0.000 0.296 278 G C -1.387 172.855 174.900 -1.097 0.000 1.258 278 G CA 0.247 44.499 45.100 -1.414 0.000 0.868 278 G HN 2.121 nan 8.290 nan 0.000 0.488 279 F N -1.053 118.404 119.950 -0.822 0.000 2.654 279 F HA 0.707 5.234 4.527 0.001 0.000 0.308 279 F C -1.088 174.542 175.800 -0.282 0.000 1.108 279 F CA -1.552 56.057 58.000 -0.652 0.000 0.957 279 F CB 1.215 39.473 39.000 -1.237 0.000 1.309 279 F HN 0.346 nan 8.300 nan 0.000 0.446 280 N N 1.463 120.123 118.700 -0.067 0.000 2.499 280 N HA 0.186 4.927 4.740 0.001 0.000 0.281 280 N C 0.404 176.165 175.510 0.418 0.000 1.098 280 N CA -0.431 52.662 53.050 0.072 0.000 0.979 280 N CB 1.065 39.555 38.487 0.005 0.000 1.121 280 N HN 0.860 nan 8.380 nan 0.000 0.466 281 H N 0.326 119.540 119.070 0.241 0.000 2.482 281 H HA 0.119 4.675 4.556 0.001 0.000 0.286 281 H C 1.100 176.706 175.328 0.464 0.000 1.017 281 H CA 0.105 56.418 56.048 0.441 0.000 1.322 281 H CB 0.800 30.708 29.762 0.243 0.000 1.426 281 H HN 0.684 nan 8.280 nan 0.000 0.546 282 G N -0.048 109.036 108.800 0.473 0.000 2.341 282 G HA2 0.135 4.096 3.960 0.001 0.000 0.299 282 G HA3 0.135 4.096 3.960 0.001 0.000 0.299 282 G C -1.742 173.387 174.900 0.382 0.000 1.274 282 G CA -0.981 44.371 45.100 0.420 0.000 0.853 282 G HN 0.074 nan 8.290 nan 0.000 0.493 283 F N 2.853 122.963 119.950 0.267 0.000 2.590 283 F HA 0.456 4.984 4.527 0.001 0.000 0.389 283 F C 0.362 176.324 175.800 0.271 0.000 1.049 283 F CA -0.219 57.964 58.000 0.306 0.000 1.199 283 F CB 0.000 39.176 39.000 0.293 0.000 1.058 283 F HN 0.808 nan 8.300 nan 0.000 0.556 284 N N 4.713 123.117 118.700 -0.493 0.000 3.020 284 N HA 0.411 5.152 4.740 0.001 0.000 0.248 284 N C -2.041 172.997 175.510 -0.786 0.000 1.480 284 N CA -0.898 51.789 53.050 -0.604 0.000 0.874 284 N CB 1.402 39.712 38.487 -0.295 0.000 1.433 284 N HN 0.665 nan 8.380 nan 0.000 0.530 285 C N 0.659 119.311 119.300 -1.081 0.000 2.551 285 C HA 0.942 5.402 4.460 0.001 0.000 0.332 285 C C -0.907 173.662 174.990 -0.700 0.000 1.139 285 C CA -0.002 58.367 59.018 -1.082 0.000 1.328 285 C CB -0.148 26.663 27.740 -1.548 0.000 1.903 285 C HN 0.981 nan 8.230 nan 0.000 0.459 286 A N 4.356 126.925 122.820 -0.419 0.000 2.374 286 A HA 0.861 5.181 4.320 0.001 0.000 0.317 286 A C -1.015 176.586 177.584 0.029 0.000 1.094 286 A CA -0.408 51.514 52.037 -0.192 0.000 0.765 286 A CB 1.269 20.171 19.000 -0.164 0.000 1.268 286 A HN 0.924 nan 8.150 nan 0.000 0.438 287 E N 0.654 120.942 120.200 0.147 0.000 2.222 287 E HA 0.644 4.994 4.350 0.001 0.000 0.267 287 E C -1.045 175.713 176.600 0.264 0.000 0.884 287 E CA -0.362 56.210 56.400 0.286 0.000 0.764 287 E CB 1.626 31.619 29.700 0.489 0.000 1.169 287 E HN 0.624 nan 8.360 nan 0.000 0.413 288 S N 2.211 118.079 115.700 0.281 0.000 2.579 288 S HA 0.679 5.150 4.470 0.001 0.000 0.272 288 S C -1.404 173.289 174.600 0.154 0.000 1.141 288 S CA -0.295 58.036 58.200 0.220 0.000 0.843 288 S CB 2.149 65.464 63.200 0.192 0.000 1.122 288 S HN 0.541 nan 8.310 nan 0.000 0.468 289 T N 1.803 116.407 114.554 0.084 0.000 2.718 289 T HA 0.460 4.811 4.350 0.001 0.000 0.306 289 T C -1.633 173.074 174.700 0.010 0.000 1.485 289 T CA -0.637 61.459 62.100 -0.006 0.000 0.997 289 T CB 0.961 69.798 68.868 -0.052 0.000 1.504 289 T HN 0.727 nan 8.240 nan 0.000 0.497 290 N N 0.144 118.812 118.700 -0.053 0.000 2.482 290 N HA 0.805 5.546 4.740 0.001 0.000 0.279 290 N C -0.897 174.599 175.510 -0.024 0.000 1.182 290 N CA -0.566 52.429 53.050 -0.092 0.000 0.969 290 N CB 0.974 39.353 38.487 -0.180 0.000 1.201 290 N HN 0.549 nan 8.380 nan 0.000 0.523 291 F N -1.814 118.001 119.950 -0.225 0.000 2.745 291 F HA 0.896 5.424 4.527 0.001 0.000 0.316 291 F C -1.547 174.036 175.800 -0.361 0.000 1.155 291 F CA -1.263 56.569 58.000 -0.280 0.000 0.937 291 F CB 0.829 39.688 39.000 -0.235 0.000 1.361 291 F HN 0.469 nan 8.300 nan 0.000 0.472 292 A N 0.409 123.094 122.820 -0.224 0.000 2.479 292 A HA 0.919 5.240 4.320 0.001 0.000 0.296 292 A C -0.664 176.834 177.584 -0.144 0.000 1.121 292 A CA -0.189 51.650 52.037 -0.330 0.000 0.743 292 A CB 1.461 20.162 19.000 -0.499 0.000 1.323 292 A HN 1.416 nan 8.150 nan 0.000 0.415 293 T N -2.187 112.341 114.554 -0.043 0.000 2.831 293 T HA 0.517 4.867 4.350 0.001 0.000 0.287 293 T C 0.763 175.483 174.700 0.034 0.000 1.070 293 T CA -0.652 61.421 62.100 -0.045 0.000 1.010 293 T CB 1.247 70.072 68.868 -0.071 0.000 1.264 293 T HN 0.529 nan 8.240 nan 0.000 0.532 294 R N -0.362 120.092 120.500 -0.076 0.000 2.120 294 R HA 0.013 4.354 4.340 0.001 0.000 0.234 294 R C 2.672 178.950 176.300 -0.037 0.000 1.123 294 R CA 1.358 57.358 56.100 -0.166 0.000 0.975 294 R CB -0.287 29.905 30.300 -0.181 0.000 0.866 294 R HN 0.629 nan 8.270 nan 0.000 0.446 295 R N -0.070 120.467 120.500 0.062 0.000 2.120 295 R HA -0.208 4.132 4.340 0.001 0.000 0.234 295 R C 1.855 178.279 176.300 0.207 0.000 1.123 295 R CA 1.680 57.853 56.100 0.121 0.000 0.975 295 R CB -0.350 30.040 30.300 0.150 0.000 0.866 295 R HN 0.367 nan 8.270 nan 0.000 0.446 296 W N 1.119 122.461 121.300 0.071 0.000 2.364 296 W HA -0.147 4.513 4.660 0.001 0.000 0.281 296 W C 1.306 177.822 176.519 -0.006 0.000 1.219 296 W CA 1.335 58.699 57.345 0.032 0.000 1.220 296 W CB -0.134 29.317 29.460 -0.014 0.000 1.127 296 W HN 0.079 nan 8.180 nan 0.000 0.556 297 I N 0.602 120.913 120.570 -0.432 0.000 2.208 297 I HA -0.316 3.855 4.170 0.001 0.000 0.245 297 I C 2.361 178.077 176.117 -0.668 0.000 1.097 297 I CA 1.966 62.812 61.300 -0.758 0.000 1.363 297 I CB -0.685 37.104 38.000 -0.351 0.000 1.051 297 I HN -0.061 nan 8.210 nan 0.000 0.413 298 E N 0.418 120.380 120.200 -0.395 0.000 2.110 298 E HA -0.210 4.141 4.350 0.001 0.000 0.193 298 E C 2.011 178.367 176.600 -0.407 0.000 0.988 298 E CA 1.598 57.781 56.400 -0.362 0.000 0.804 298 E CB -0.260 29.260 29.700 -0.300 0.000 0.745 298 E HN 0.484 nan 8.360 nan 0.000 0.458 299 Y N -0.517 119.512 120.300 -0.452 0.000 2.181 299 Y HA -0.049 4.502 4.550 0.001 0.000 0.288 299 Y C 2.368 178.007 175.900 -0.436 0.000 1.146 299 Y CA 1.379 59.261 58.100 -0.363 0.000 1.164 299 Y CB -0.884 37.445 38.460 -0.218 0.000 0.982 299 Y HN 0.174 nan 8.280 nan 0.000 0.515 300 G N 0.119 108.458 108.800 -0.768 0.000 2.476 300 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 300 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 300 G C 1.618 176.343 174.900 -0.291 0.000 1.164 300 G CA 1.254 45.965 45.100 -0.648 0.000 0.768 300 G HN 0.329 nan 8.290 nan 0.000 0.560 301 K N -0.015 120.186 120.400 -0.332 0.000 2.147 301 K HA -0.067 4.254 4.320 0.001 0.000 0.205 301 K C 2.509 179.107 176.600 -0.003 0.000 1.049 301 K CA 1.325 57.559 56.287 -0.088 0.000 0.936 301 K CB -0.068 32.337 32.500 -0.157 0.000 0.722 301 K HN 0.373 nan 8.250 nan 0.000 0.446 302 Q N -0.188 119.555 119.800 -0.096 0.000 2.282 302 Q HA 0.210 4.551 4.340 0.001 0.000 0.206 302 Q C -0.168 175.805 176.000 -0.045 0.000 0.878 302 Q CA -0.371 55.386 55.803 -0.077 0.000 0.944 302 Q CB 0.915 29.555 28.738 -0.162 0.000 1.100 302 Q HN 0.181 nan 8.270 nan 0.000 0.509 303 A N 1.171 123.987 122.820 -0.006 0.000 2.546 303 A HA 0.183 4.503 4.320 0.001 0.000 0.243 303 A C 0.171 177.792 177.584 0.061 0.000 1.063 303 A CA -0.067 52.001 52.037 0.052 0.000 0.757 303 A CB 0.309 19.375 19.000 0.109 0.000 0.991 303 A HN 0.091 nan 8.150 nan 0.000 0.503 304 V N 5.063 125.021 119.914 0.073 0.000 2.408 304 V HA 0.219 4.339 4.120 0.001 0.000 0.267 304 V C 0.363 176.516 176.094 0.098 0.000 1.047 304 V CA 0.077 62.424 62.300 0.080 0.000 0.937 304 V CB 0.193 32.065 31.823 0.081 0.000 0.999 304 V HN 0.687 nan 8.190 nan 0.000 0.472 305 L N 4.045 125.324 121.223 0.092 0.000 2.352 305 L HA 0.474 4.815 4.340 0.001 0.000 0.269 305 L C 0.484 177.415 176.870 0.102 0.000 1.034 305 L CA -0.507 54.393 54.840 0.101 0.000 0.806 305 L CB 1.603 43.723 42.059 0.102 0.000 1.244 305 L HN 0.707 nan 8.230 nan 0.000 0.447 306 C N 1.367 120.735 119.300 0.115 0.000 2.638 306 C HA 0.089 4.550 4.460 0.001 0.000 0.410 306 C C 1.725 176.795 174.990 0.133 0.000 1.404 306 C CA -0.108 58.995 59.018 0.142 0.000 1.651 306 C CB -0.427 27.431 27.740 0.196 0.000 2.495 306 C HN 0.939 nan 8.230 nan 0.000 0.606 307 S N 3.301 119.079 115.700 0.130 0.000 2.486 307 S HA -0.082 4.389 4.470 0.001 0.000 0.220 307 S C 1.535 176.200 174.600 0.109 0.000 1.011 307 S CA 0.791 59.054 58.200 0.107 0.000 0.921 307 S CB -0.666 62.589 63.200 0.091 0.000 0.785 307 S HN 1.090 nan 8.310 nan 0.000 0.517 308 C N 1.399 120.786 119.300 0.145 0.000 2.673 308 C HA 0.454 4.915 4.460 0.001 0.000 0.264 308 C C 0.938 175.979 174.990 0.085 0.000 1.304 308 C CA -1.005 58.087 59.018 0.122 0.000 1.727 308 C CB -1.002 26.835 27.740 0.162 0.000 1.932 308 C HN 0.304 nan 8.230 nan 0.000 0.563 309 R N 1.178 121.732 120.500 0.089 0.000 2.664 309 R HA 0.653 4.993 4.340 0.001 0.000 0.286 309 R C -0.082 176.253 176.300 0.058 0.000 0.967 309 R CA -0.086 56.045 56.100 0.052 0.000 0.933 309 R CB 1.030 31.350 30.300 0.032 0.000 1.146 309 R HN 0.325 nan 8.270 nan 0.000 0.468 310 K N 0.714 121.140 120.400 0.044 0.000 2.185 310 K HA 0.112 4.433 4.320 0.001 0.000 0.271 310 K C 0.303 176.932 176.600 0.048 0.000 1.013 310 K CA 0.028 56.342 56.287 0.045 0.000 0.943 310 K CB 0.138 32.660 32.500 0.037 0.000 0.998 310 K HN 0.836 nan 8.250 nan 0.000 0.468 311 D N 0.000 120.431 120.400 0.052 0.000 2.870 311 D HA -0.118 4.522 4.640 0.001 0.000 0.228 311 D C -0.068 176.268 176.300 0.061 0.000 1.147 311 D CA 0.703 54.735 54.000 0.053 0.000 0.757 311 D CB -1.079 39.748 40.800 0.046 0.000 1.091 311 D HN 0.585 nan 8.370 nan 0.000 0.429 312 M N -0.237 119.405 119.600 0.070 0.000 2.226 312 M HA 0.206 4.686 4.480 0.001 0.000 0.324 312 M C 0.889 177.238 176.300 0.080 0.000 1.112 312 M CA -0.431 54.918 55.300 0.081 0.000 1.176 312 M CB 0.609 33.267 32.600 0.097 0.000 1.430 312 M HN -0.158 nan 8.290 nan 0.000 0.462 313 V N 2.814 122.777 119.914 0.081 0.000 2.479 313 V HA 0.117 4.237 4.120 0.001 0.000 0.281 313 V C 0.449 176.603 176.094 0.100 0.000 1.031 313 V CA 0.075 62.423 62.300 0.080 0.000 1.038 313 V CB -0.045 31.818 31.823 0.066 0.000 0.981 313 V HN 0.667 nan 8.190 nan 0.000 0.478 314 K N 6.136 126.599 120.400 0.106 0.000 2.613 314 K HA 0.523 4.844 4.320 0.001 0.000 0.248 314 K C -1.244 175.446 176.600 0.149 0.000 0.959 314 K CA -0.617 55.747 56.287 0.127 0.000 0.855 314 K CB 1.361 33.929 32.500 0.113 0.000 1.143 314 K HN 0.586 nan 8.250 nan 0.000 0.437 315 I N 2.553 123.238 120.570 0.191 0.000 2.353 315 I HA 0.073 4.244 4.170 0.001 0.000 0.293 315 I C 0.491 176.771 176.117 0.272 0.000 0.992 315 I CA -0.497 60.948 61.300 0.241 0.000 1.268 315 I CB 1.821 40.006 38.000 0.307 0.000 1.387 315 I HN 0.555 nan 8.210 nan 0.000 0.478 316 S N 6.620 122.480 115.700 0.266 0.000 2.498 316 S HA 0.108 4.579 4.470 0.001 0.000 0.281 316 S C 1.122 175.957 174.600 0.391 0.000 1.265 316 S CA -0.512 57.862 58.200 0.289 0.000 1.071 316 S CB 0.422 63.759 63.200 0.230 0.000 0.894 316 S HN 0.503 nan 8.310 nan 0.000 0.491 317 M N 3.435 123.281 119.600 0.410 0.000 2.558 317 M HA 0.021 4.501 4.480 0.001 0.000 0.255 317 M C 1.750 178.233 176.300 0.305 0.000 1.113 317 M CA 0.425 55.948 55.300 0.371 0.000 1.097 317 M CB -1.251 31.439 32.600 0.150 0.000 1.426 317 M HN 0.745 nan 8.290 nan 0.000 0.488 318 D N 0.510 121.173 120.400 0.438 0.000 2.126 318 D HA -0.183 4.457 4.640 0.001 0.000 0.190 318 D C 1.925 178.376 176.300 0.251 0.000 1.001 318 D CA 1.489 55.776 54.000 0.478 0.000 0.841 318 D CB 0.297 41.375 40.800 0.463 0.000 0.949 318 D HN 0.200 nan 8.370 nan 0.000 0.446 319 V N -0.089 119.897 119.914 0.119 0.000 2.490 319 V HA -0.228 3.893 4.120 0.001 0.000 0.250 319 V C 2.028 178.038 176.094 -0.141 0.000 1.061 319 V CA 1.483 63.731 62.300 -0.087 0.000 1.064 319 V CB -0.560 31.131 31.823 -0.219 0.000 0.670 319 V HN 0.148 nan 8.190 nan 0.000 0.461 320 F N -0.708 119.322 119.950 0.133 0.000 2.187 320 F HA -0.034 4.494 4.527 0.001 0.000 0.295 320 F C 2.262 178.142 175.800 0.133 0.000 1.091 320 F CA 1.745 59.880 58.000 0.225 0.000 1.308 320 F CB -0.531 38.569 39.000 0.165 0.000 1.030 320 F HN 0.018 nan 8.300 nan 0.000 0.487 321 V N 0.102 120.086 119.914 0.117 0.000 2.307 321 V HA -0.240 3.881 4.120 0.001 0.000 0.245 321 V C 2.397 178.538 176.094 0.079 0.000 1.045 321 V CA 1.643 63.929 62.300 -0.023 0.000 1.024 321 V CB -0.669 30.904 31.823 -0.417 0.000 0.651 321 V HN 0.207 nan 8.190 nan 0.000 0.449 322 R N 0.142 120.644 120.500 0.003 0.000 2.094 322 R HA -0.267 4.073 4.340 0.001 0.000 0.239 322 R C 2.466 178.652 176.300 -0.191 0.000 1.137 322 R CA 2.335 58.278 56.100 -0.261 0.000 0.943 322 R CB -0.337 29.748 30.300 -0.359 0.000 0.850 322 R HN 0.487 nan 8.270 nan 0.000 0.433 323 K N -0.511 119.772 120.400 -0.195 0.000 2.076 323 K HA -0.062 4.259 4.320 0.001 0.000 0.204 323 K C 1.435 177.770 176.600 -0.442 0.000 1.051 323 K CA 1.284 57.335 56.287 -0.394 0.000 0.949 323 K CB 0.120 32.247 32.500 -0.622 0.000 0.726 323 K HN 0.053 nan 8.250 nan 0.000 0.443 324 F N 0.096 120.048 119.950 0.002 0.000 2.717 324 F HA 0.231 4.758 4.527 0.001 0.000 0.295 324 F C 0.560 176.358 175.800 -0.002 0.000 1.117 324 F CA -0.154 57.857 58.000 0.017 0.000 1.361 324 F CB 0.770 39.809 39.000 0.064 0.000 1.112 324 F HN -0.092 nan 8.300 nan 0.000 0.594 325 Q N 0.853 120.727 119.800 0.123 0.000 2.563 325 Q HA 0.159 4.499 4.340 0.001 0.000 0.367 325 Q C -2.006 174.037 176.000 0.072 0.000 0.845 325 Q CA -1.291 54.555 55.803 0.072 0.000 1.077 325 Q CB 0.837 29.590 28.738 0.024 0.000 1.409 325 Q HN 0.077 nan 8.270 nan 0.000 0.396 326 P HA -0.204 nan 4.420 nan 0.000 0.221 326 P C 1.045 178.399 177.300 0.089 0.000 1.150 326 P CA 1.260 64.383 63.100 0.038 0.000 0.800 326 P CB 0.357 32.038 31.700 -0.030 0.000 0.787 327 E N 0.902 121.142 120.200 0.067 0.000 2.427 327 E HA -0.123 4.228 4.350 0.001 0.000 0.196 327 E C 1.612 178.265 176.600 0.088 0.000 1.028 327 E CA 0.694 57.134 56.400 0.067 0.000 0.864 327 E CB -0.490 29.234 29.700 0.040 0.000 0.813 327 E HN 0.287 nan 8.360 nan 0.000 0.514 328 R N -0.880 119.683 120.500 0.106 0.000 2.334 328 R HA 0.100 4.440 4.340 0.001 0.000 0.212 328 R C 1.636 178.050 176.300 0.190 0.000 0.897 328 R CA 0.104 56.272 56.100 0.112 0.000 1.056 328 R CB -0.160 30.178 30.300 0.062 0.000 1.046 328 R HN 0.108 nan 8.270 nan 0.000 0.513 329 Y N 2.413 122.778 120.300 0.109 0.000 2.145 329 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 329 Y C 2.324 178.366 175.900 0.236 0.000 1.145 329 Y CA 1.704 59.922 58.100 0.197 0.000 1.148 329 Y CB 0.054 38.592 38.460 0.131 0.000 0.981 329 Y HN -0.176 nan 8.280 nan 0.000 0.507 330 K N -0.219 120.288 120.400 0.178 0.000 2.002 330 K HA -0.222 4.099 4.320 0.001 0.000 0.209 330 K C 2.114 178.713 176.600 -0.002 0.000 1.048 330 K CA 1.612 57.935 56.287 0.060 0.000 0.930 330 K CB -0.550 32.013 32.500 0.105 0.000 0.714 330 K HN 0.359 nan 8.250 nan 0.000 0.438 331 L N 0.327 121.580 121.223 0.050 0.000 1.990 331 L HA -0.208 4.132 4.340 0.001 0.000 0.213 331 L C 2.102 178.999 176.870 0.045 0.000 1.072 331 L CA 2.062 56.927 54.840 0.041 0.000 0.755 331 L CB -0.608 41.490 42.059 0.065 0.000 0.889 331 L HN 0.461 nan 8.230 nan 0.000 0.432 332 W N 0.363 121.590 121.300 -0.122 0.000 2.358 332 W HA -0.241 4.420 4.660 0.001 0.000 0.303 332 W C 2.544 178.951 176.519 -0.186 0.000 1.208 332 W CA 1.842 59.103 57.345 -0.139 0.000 1.274 332 W CB -0.165 29.219 29.460 -0.128 0.000 1.138 332 W HN -0.019 nan 8.180 nan 0.000 0.515 333 K N 0.636 120.806 120.400 -0.384 0.000 2.147 333 K HA -0.064 4.256 4.320 0.001 0.000 0.205 333 K C 2.075 178.444 176.600 -0.386 0.000 1.049 333 K CA 1.687 57.627 56.287 -0.578 0.000 0.936 333 K CB -0.765 31.436 32.500 -0.498 0.000 0.722 333 K HN 0.137 nan 8.250 nan 0.000 0.446 334 A N -0.830 121.846 122.820 -0.240 0.000 2.167 334 A HA 0.212 4.532 4.320 0.001 0.000 0.214 334 A C 1.384 178.866 177.584 -0.170 0.000 1.151 334 A CA 0.987 52.926 52.037 -0.164 0.000 0.735 334 A CB -0.513 18.432 19.000 -0.093 0.000 0.802 334 A HN 0.436 nan 8.150 nan 0.000 0.467 335 G N -0.795 107.869 108.800 -0.227 0.000 2.136 335 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 335 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 335 G C 0.508 175.351 174.900 -0.095 0.000 0.989 335 G CA 0.588 45.576 45.100 -0.186 0.000 0.682 335 G HN 0.541 nan 8.290 nan 0.000 0.522 336 K N -0.117 120.246 120.400 -0.062 0.000 2.414 336 K HA 0.138 4.458 4.320 0.001 0.000 0.204 336 K C -0.155 176.451 176.600 0.010 0.000 1.026 336 K CA -0.391 55.881 56.287 -0.024 0.000 1.108 336 K CB 0.732 33.218 32.500 -0.024 0.000 0.855 336 K HN 0.241 nan 8.250 nan 0.000 0.517 337 D N 2.427 122.856 120.400 0.048 0.000 2.365 337 D HA 0.015 4.656 4.640 0.001 0.000 0.237 337 D C -0.377 175.948 176.300 0.042 0.000 1.190 337 D CA -0.153 53.894 54.000 0.079 0.000 0.867 337 D CB 0.432 41.348 40.800 0.193 0.000 1.050 337 D HN 0.172 nan 8.370 nan 0.000 0.491 338 N N 1.092 119.796 118.700 0.007 0.000 2.458 338 N HA 0.052 4.792 4.740 0.001 0.000 0.274 338 N C -0.519 174.967 175.510 -0.039 0.000 1.242 338 N CA -0.593 52.446 53.050 -0.017 0.000 0.904 338 N CB 0.275 38.750 38.487 -0.021 0.000 1.206 338 N HN -0.024 nan 8.380 nan 0.000 0.510 339 T N 0.437 114.964 114.554 -0.046 0.000 2.891 339 T HA 0.028 4.379 4.350 0.001 0.000 0.296 339 T C 0.251 174.881 174.700 -0.116 0.000 1.025 339 T CA 0.025 62.077 62.100 -0.080 0.000 1.149 339 T CB 0.603 69.414 68.868 -0.095 0.000 1.007 339 T HN 0.054 nan 8.240 nan 0.000 0.528 340 V N 5.381 125.220 119.914 -0.125 0.000 2.427 340 V HA 0.335 4.455 4.120 0.001 0.000 0.286 340 V C 0.583 176.541 176.094 -0.227 0.000 1.034 340 V CA -0.830 61.372 62.300 -0.163 0.000 0.893 340 V CB 1.227 32.975 31.823 -0.124 0.000 0.982 340 V HN 0.753 nan 8.190 nan 0.000 0.452 341 I N 3.949 124.314 120.570 -0.341 0.000 2.471 341 I HA 0.165 4.336 4.170 0.001 0.000 0.286 341 I C 0.176 176.001 176.117 -0.487 0.000 1.079 341 I CA 0.110 61.122 61.300 -0.481 0.000 1.398 341 I CB 0.680 38.206 38.000 -0.790 0.000 1.403 341 I HN 0.585 nan 8.210 nan 0.000 0.530 342 D N 6.193 126.396 120.400 -0.328 0.000 2.396 342 D HA 0.098 4.739 4.640 0.001 0.000 0.225 342 D C 1.039 177.252 176.300 -0.145 0.000 1.121 342 D CA -0.210 53.658 54.000 -0.219 0.000 0.853 342 D CB 0.564 41.306 40.800 -0.097 0.000 1.043 342 D HN 0.404 nan 8.370 nan 0.000 0.500 343 H N 1.971 121.073 119.070 0.053 0.000 2.545 343 H HA -0.071 4.485 4.556 0.001 0.000 0.282 343 H C 1.705 177.126 175.328 0.155 0.000 1.020 343 H CA 1.458 57.600 56.048 0.156 0.000 1.243 343 H CB -0.091 29.759 29.762 0.147 0.000 1.377 343 H HN 0.501 nan 8.280 nan 0.000 0.581 344 T N -1.571 113.090 114.554 0.178 0.000 3.043 344 T HA 0.068 4.419 4.350 0.001 0.000 0.263 344 T C 1.093 175.953 174.700 0.266 0.000 1.094 344 T CA -0.100 62.086 62.100 0.142 0.000 1.127 344 T CB -0.226 68.675 68.868 0.054 0.000 0.905 344 T HN 0.032 nan 8.240 nan 0.000 0.490 345 L N 3.518 124.848 121.223 0.177 0.000 2.410 345 L HA 0.349 4.690 4.340 0.001 0.000 0.273 345 L C -1.938 174.937 176.870 0.007 0.000 1.152 345 L CA -2.217 52.687 54.840 0.106 0.000 0.855 345 L CB 0.499 42.577 42.059 0.032 0.000 1.129 345 L HN 0.135 nan 8.230 nan 0.000 0.463 346 P HA 0.047 nan 4.420 nan 0.000 0.276 346 P C -0.268 176.945 177.300 -0.146 0.000 1.261 346 P CA -0.487 62.425 63.100 -0.313 0.000 0.800 346 P CB 0.652 32.272 31.700 -0.134 0.000 1.066 347 T N 1.555 116.031 114.554 -0.129 0.000 2.930 347 T HA 0.116 4.466 4.350 0.001 0.000 0.306 347 T C -1.190 173.499 174.700 -0.018 0.000 1.045 347 T CA -1.499 60.581 62.100 -0.033 0.000 1.134 347 T CB -0.289 68.583 68.868 0.008 0.000 0.961 347 T HN 0.299 nan 8.240 nan 0.000 0.545 348 P HA -0.111 nan 4.420 nan 0.000 0.217 348 P C 0.857 178.158 177.300 0.001 0.000 1.148 348 P CA 1.203 64.302 63.100 -0.001 0.000 0.828 348 P CB 0.151 31.852 31.700 0.003 0.000 0.783 349 E N 0.290 120.491 120.200 0.001 0.000 2.331 349 E HA -0.101 4.249 4.350 0.001 0.000 0.199 349 E C 2.094 178.716 176.600 0.036 0.000 1.008 349 E CA 1.221 57.622 56.400 0.002 0.000 0.843 349 E CB -0.900 28.798 29.700 -0.003 0.000 0.761 349 E HN 0.266 nan 8.360 nan 0.000 0.507 350 A N 0.850 123.712 122.820 0.071 0.000 2.168 350 A HA 0.085 4.406 4.320 0.001 0.000 0.215 350 A C 2.258 179.913 177.584 0.118 0.000 1.152 350 A CA 1.066 53.209 52.037 0.176 0.000 0.716 350 A CB -0.482 18.577 19.000 0.099 0.000 0.794 350 A HN 0.291 nan 8.150 nan 0.000 0.465 351 A N 0.101 122.931 122.820 0.017 0.000 1.908 351 A HA -0.243 4.077 4.320 0.001 0.000 0.218 351 A C 1.905 179.443 177.584 -0.077 0.000 1.181 351 A CA 1.787 53.815 52.037 -0.015 0.000 0.627 351 A CB -0.597 18.388 19.000 -0.026 0.000 0.818 351 A HN 0.647 nan 8.150 nan 0.000 0.445 352 E N -1.223 118.853 120.200 -0.206 0.000 2.197 352 E HA -0.261 4.089 4.350 0.001 0.000 0.205 352 E C 1.259 177.583 176.600 -0.461 0.000 1.029 352 E CA 1.955 58.093 56.400 -0.436 0.000 0.828 352 E CB -0.216 29.011 29.700 -0.788 0.000 0.737 352 E HN 0.766 nan 8.360 nan 0.000 0.464 353 F N -0.631 119.340 119.950 0.036 0.000 2.731 353 F HA 0.245 4.772 4.527 0.001 0.000 0.298 353 F C 0.898 176.727 175.800 0.048 0.000 1.106 353 F CA -0.438 57.600 58.000 0.064 0.000 1.329 353 F CB 0.373 39.447 39.000 0.123 0.000 1.100 353 F HN -0.124 nan 8.300 nan 0.000 0.592 354 L N 0.000 121.319 121.223 0.161 0.000 2.949 354 L HA 0.000 4.340 4.340 0.001 0.000 0.249 354 L CA 0.000 54.904 54.840 0.106 0.000 0.813 354 L CB 0.000 42.108 42.059 0.081 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502