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 2pnr_1_A DATA FIRST_RESID 13 DATA SEQUENCE PKQIERYSRF SPSPLSIKQF LDFGRDNACE KTSYMFLRKE LPVRLANTMR DATA SEQUENCE EVNLLPDNLL NRPSVGLVQS WYMQSFLELL EYENKSPEDP QVLDNFLQVL DATA SEQUENCE IKVRNRHNDV VPTMAQGVIE YKEKFGFDPF ISTNIQYFLD RFYTNRISFR DATA SEQUENCE MLINQHTLLF GGDTNPVHPK HIGSIDPTCN VADVVKDAYE TAKMLCEQYY DATA SEQUENCE LVAPELEVEE FNAKAPDKPI QVVYVPSHLF HMLFELFKNS MRATVELYED DATA SEQUENCE RKEGYPAVKT LVTLGKEDLS IKISDLGGGV PLRKIDRLFN YXXXXXXXXX DATA SEQUENCE XXXXXAAPLA GFGYGLPISR LYARYFQGDL KLYSMEGVGT DAVIYLKALS DATA SEQUENCE SESFERLPVF NKSAWRHYKT TPEADDWSNP SSEPRDAS 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.297 177.300 -0.004 0.000 1.155 13 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 13 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 14 K N 0.156 120.578 120.400 0.036 0.000 2.031 14 K HA -0.031 4.303 4.320 0.022 0.000 0.205 14 K C 1.814 178.487 176.600 0.121 0.000 1.049 14 K CA 0.951 57.278 56.287 0.065 0.000 0.939 14 K CB 0.194 32.736 32.500 0.069 0.000 0.717 14 K HN 0.160 nan 8.250 nan 0.000 0.438 15 Q N 0.577 120.479 119.800 0.170 0.000 2.079 15 Q HA -0.065 4.288 4.340 0.022 0.000 0.200 15 Q C 2.113 178.295 176.000 0.305 0.000 0.974 15 Q CA 1.087 57.080 55.803 0.316 0.000 0.840 15 Q CB -0.027 28.942 28.738 0.385 0.000 0.898 15 Q HN 0.390 nan 8.270 nan 0.000 0.430 16 I N 1.136 121.715 120.570 0.015 0.000 2.335 16 I HA -0.240 3.943 4.170 0.022 0.000 0.251 16 I C 2.466 178.558 176.117 -0.042 0.000 1.129 16 I CA 1.052 62.209 61.300 -0.238 0.000 1.402 16 I CB -0.202 37.584 38.000 -0.357 0.000 1.069 16 I HN 0.268 nan 8.210 nan 0.000 0.424 17 E N 1.446 121.661 120.200 0.026 0.000 2.107 17 E HA -0.246 4.118 4.350 0.022 0.000 0.191 17 E C 2.228 178.897 176.600 0.115 0.000 0.982 17 E CA 1.111 57.540 56.400 0.048 0.000 0.809 17 E CB 0.070 29.792 29.700 0.037 0.000 0.756 17 E HN 0.394 nan 8.360 nan 0.000 0.459 18 R N -0.940 119.671 120.500 0.185 0.000 2.062 18 R HA -0.101 4.253 4.340 0.022 0.000 0.229 18 R C 2.311 178.783 176.300 0.287 0.000 1.128 18 R CA 1.355 57.577 56.100 0.203 0.000 0.960 18 R CB -0.452 30.001 30.300 0.254 0.000 0.855 18 R HN 0.153 nan 8.270 nan 0.000 0.432 19 Y N 0.686 121.173 120.300 0.313 0.000 2.242 19 Y HA -0.193 4.371 4.550 0.022 0.000 0.291 19 Y C 2.737 178.843 175.900 0.342 0.000 1.137 19 Y CA 1.636 59.982 58.100 0.409 0.000 1.181 19 Y CB -0.043 38.643 38.460 0.377 0.000 0.989 19 Y HN 0.302 nan 8.280 nan 0.000 0.527 20 S N 0.294 116.187 115.700 0.322 0.000 2.419 20 S HA -0.191 4.292 4.470 0.022 0.000 0.233 20 S C 1.716 176.493 174.600 0.294 0.000 1.016 20 S CA 0.932 59.283 58.200 0.251 0.000 0.974 20 S CB -0.376 62.892 63.200 0.112 0.000 0.786 20 S HN 0.415 nan 8.310 nan 0.000 0.492 21 R N -0.355 120.268 120.500 0.206 0.000 2.313 21 R HA 0.319 4.672 4.340 0.022 0.000 0.199 21 R C -0.573 175.690 176.300 -0.061 0.000 0.958 21 R CA -0.043 56.093 56.100 0.060 0.000 1.047 21 R CB -0.103 30.168 30.300 -0.048 0.000 0.955 21 R HN 0.398 nan 8.270 nan 0.000 0.481 22 F N 0.066 120.038 119.950 0.036 0.000 2.378 22 F HA 0.155 4.695 4.527 0.022 0.000 0.325 22 F C 0.845 176.673 175.800 0.047 0.000 1.097 22 F CA -0.483 57.518 58.000 0.002 0.000 1.079 22 F CB 1.300 40.270 39.000 -0.049 0.000 1.240 22 F HN -0.153 nan 8.300 nan 0.000 0.519 23 S N 1.858 117.718 115.700 0.267 0.000 2.489 23 S HA 0.579 5.062 4.470 0.022 0.000 0.291 23 S C -2.716 171.988 174.600 0.172 0.000 1.151 23 S CA -1.585 56.722 58.200 0.177 0.000 1.082 23 S CB 1.283 64.551 63.200 0.113 0.000 1.019 23 S HN 0.203 nan 8.310 nan 0.000 0.492 24 P HA 0.225 nan 4.420 nan 0.000 0.271 24 P C -0.771 176.608 177.300 0.133 0.000 1.238 24 P CA -0.361 62.821 63.100 0.136 0.000 0.794 24 P CB 0.344 32.132 31.700 0.147 0.000 0.959 25 S N 1.447 117.238 115.700 0.151 0.000 2.718 25 S HA 0.365 4.849 4.470 0.022 0.000 0.294 25 S C -2.515 172.230 174.600 0.242 0.000 1.157 25 S CA -1.068 57.250 58.200 0.198 0.000 1.121 25 S CB 0.897 64.257 63.200 0.266 0.000 1.015 25 S HN 0.365 nan 8.310 nan 0.000 0.479 26 P HA 0.396 nan 4.420 nan 0.000 0.278 26 P C -1.159 176.260 177.300 0.199 0.000 1.238 26 P CA -0.523 62.702 63.100 0.209 0.000 0.794 26 P CB 0.845 32.662 31.700 0.194 0.000 0.955 27 L N 1.850 123.150 121.223 0.128 0.000 2.346 27 L HA 0.352 4.706 4.340 0.022 0.000 0.276 27 L C 1.001 177.864 176.870 -0.011 0.000 1.006 27 L CA -0.624 54.171 54.840 -0.076 0.000 0.817 27 L CB 1.776 43.449 42.059 -0.643 0.000 1.272 27 L HN 0.402 nan 8.230 nan 0.000 0.421 28 S N 1.842 117.436 115.700 -0.177 0.000 2.593 28 S HA 0.316 4.800 4.470 0.022 0.000 0.269 28 S C 1.273 175.726 174.600 -0.244 0.000 1.334 28 S CA -0.589 57.273 58.200 -0.563 0.000 1.015 28 S CB 0.745 63.243 63.200 -1.170 0.000 0.912 28 S HN 0.560 nan 8.310 nan 0.000 0.541 29 I N 1.131 121.555 120.570 -0.244 0.000 2.208 29 I HA -0.210 3.973 4.170 0.022 0.000 0.245 29 I C 2.713 178.760 176.117 -0.116 0.000 1.097 29 I CA 1.775 62.953 61.300 -0.203 0.000 1.363 29 I CB -0.444 37.294 38.000 -0.437 0.000 1.051 29 I HN 0.860 nan 8.210 nan 0.000 0.413 30 K N 0.986 121.276 120.400 -0.183 0.000 2.044 30 K HA -0.291 4.043 4.320 0.022 0.000 0.210 30 K C 2.148 178.702 176.600 -0.076 0.000 1.049 30 K CA 1.854 58.069 56.287 -0.121 0.000 0.927 30 K CB -0.092 32.324 32.500 -0.140 0.000 0.713 30 K HN 0.316 nan 8.250 nan 0.000 0.443 31 Q N -0.675 119.046 119.800 -0.131 0.000 2.050 31 Q HA -0.155 4.199 4.340 0.022 0.000 0.202 31 Q C 2.002 177.954 176.000 -0.080 0.000 0.980 31 Q CA 1.969 57.693 55.803 -0.133 0.000 0.840 31 Q CB -0.144 28.447 28.738 -0.244 0.000 0.898 31 Q HN 0.263 nan 8.270 nan 0.000 0.424 32 F N 0.078 120.013 119.950 -0.025 0.000 2.095 32 F HA -0.244 4.297 4.527 0.022 0.000 0.298 32 F C 2.019 177.858 175.800 0.066 0.000 1.104 32 F CA 0.938 58.954 58.000 0.027 0.000 1.232 32 F CB -0.631 38.364 39.000 -0.009 0.000 0.987 32 F HN 0.133 nan 8.300 nan 0.000 0.475 33 L N 0.435 121.769 121.223 0.184 0.000 1.961 33 L HA -0.223 4.131 4.340 0.022 0.000 0.210 33 L C 2.016 178.924 176.870 0.063 0.000 1.072 33 L CA 2.027 56.913 54.840 0.076 0.000 0.749 33 L CB -1.180 40.881 42.059 0.002 0.000 0.889 33 L HN -0.016 nan 8.230 nan 0.000 0.432 34 D N -1.059 119.369 120.400 0.048 0.000 2.190 34 D HA -0.259 4.395 4.640 0.022 0.000 0.200 34 D C 1.983 178.321 176.300 0.063 0.000 0.992 34 D CA 1.497 55.518 54.000 0.035 0.000 0.854 34 D CB -0.289 40.528 40.800 0.028 0.000 0.936 34 D HN 0.436 nan 8.370 nan 0.000 0.462 35 F N 1.007 120.952 119.950 -0.008 0.000 2.098 35 F HA 0.052 4.592 4.527 0.022 0.000 0.294 35 F C 2.250 178.073 175.800 0.038 0.000 1.107 35 F CA 1.735 59.743 58.000 0.012 0.000 1.234 35 F CB -0.432 38.570 39.000 0.004 0.000 1.002 35 F HN -0.049 nan 8.300 nan 0.000 0.472 36 G N -0.312 108.460 108.800 -0.047 0.000 2.848 36 G HA2 -0.083 3.891 3.960 0.022 0.000 0.208 36 G HA3 -0.083 3.891 3.960 0.022 0.000 0.208 36 G C 1.673 176.464 174.900 -0.183 0.000 1.152 36 G CA 0.342 45.322 45.100 -0.200 0.000 0.789 36 G HN 0.370 nan 8.290 nan 0.000 0.531 37 R N -0.579 119.844 120.500 -0.129 0.000 2.167 37 R HA 0.081 4.435 4.340 0.022 0.000 0.195 37 R C 1.245 177.488 176.300 -0.095 0.000 1.027 37 R CA 0.625 56.669 56.100 -0.093 0.000 1.114 37 R CB 0.278 30.548 30.300 -0.050 0.000 1.075 37 R HN 0.111 nan 8.270 nan 0.000 0.538 38 D N -0.071 120.273 120.400 -0.093 0.000 2.202 38 D HA -0.041 4.612 4.640 0.022 0.000 0.214 38 D C 1.247 177.488 176.300 -0.098 0.000 0.967 38 D CA 1.045 55.002 54.000 -0.071 0.000 0.871 38 D CB -0.314 40.466 40.800 -0.035 0.000 1.020 38 D HN 0.251 nan 8.370 nan 0.000 0.474 39 N N -0.101 118.502 118.700 -0.161 0.000 2.124 39 N HA -0.011 4.743 4.740 0.022 0.000 0.189 39 N C 0.590 175.950 175.510 -0.251 0.000 1.050 39 N CA 1.457 54.396 53.050 -0.185 0.000 0.848 39 N CB 0.237 38.619 38.487 -0.176 0.000 1.027 39 N HN 0.026 nan 8.380 nan 0.000 0.435 40 A N -0.517 121.987 122.820 -0.527 0.000 2.860 40 A HA -0.198 4.136 4.320 0.022 0.000 0.267 40 A C 0.231 177.840 177.584 0.042 0.000 1.421 40 A CA 0.664 52.511 52.037 -0.318 0.000 0.831 40 A CB -2.702 16.208 19.000 -0.151 0.000 1.041 40 A HN 0.497 nan 8.150 nan 0.000 0.623 41 C N 0.323 119.602 119.300 -0.035 0.000 2.256 41 C HA 0.446 4.919 4.460 0.022 0.000 0.333 41 C C 1.666 176.715 174.990 0.098 0.000 1.183 41 C CA 0.316 59.389 59.018 0.091 0.000 1.692 41 C CB -0.578 27.225 27.740 0.105 0.000 2.274 41 C HN 0.700 nan 8.230 nan 0.000 0.509 42 E N 2.671 122.656 120.200 -0.359 0.000 2.409 42 E HA -0.136 4.228 4.350 0.022 0.000 0.198 42 E C 1.626 178.124 176.600 -0.170 0.000 1.024 42 E CA 1.078 56.970 56.400 -0.847 0.000 0.861 42 E CB 0.273 29.307 29.700 -1.111 0.000 0.788 42 E HN 0.730 nan 8.360 nan 0.000 0.521 43 K N -0.647 119.739 120.400 -0.024 0.000 2.021 43 K HA -0.040 4.293 4.320 0.022 0.000 0.205 43 K C 2.165 178.848 176.600 0.137 0.000 1.047 43 K CA 1.619 57.947 56.287 0.068 0.000 0.943 43 K CB -0.030 32.501 32.500 0.052 0.000 0.725 43 K HN 0.055 nan 8.250 nan 0.000 0.439 44 T N 0.705 115.360 114.554 0.168 0.000 2.746 44 T HA -0.171 4.192 4.350 0.022 0.000 0.267 44 T C 2.105 176.908 174.700 0.172 0.000 1.039 44 T CA 1.582 63.788 62.100 0.176 0.000 1.142 44 T CB -0.343 68.677 68.868 0.254 0.000 0.866 44 T HN 0.130 nan 8.240 nan 0.000 0.444 45 S N 0.264 116.137 115.700 0.288 0.000 2.353 45 S HA -0.161 4.322 4.470 0.022 0.000 0.222 45 S C 1.874 176.618 174.600 0.240 0.000 1.035 45 S CA 1.351 59.742 58.200 0.318 0.000 1.025 45 S CB -0.584 63.060 63.200 0.740 0.000 0.902 45 S HN 0.625 nan 8.310 nan 0.000 0.440 46 Y N 1.223 121.546 120.300 0.038 0.000 2.224 46 Y HA -0.056 4.507 4.550 0.022 0.000 0.289 46 Y C 2.163 177.871 175.900 -0.319 0.000 1.146 46 Y CA 1.672 59.572 58.100 -0.334 0.000 1.182 46 Y CB -0.382 37.834 38.460 -0.407 0.000 0.983 46 Y HN 0.209 nan 8.280 nan 0.000 0.524 47 M N -0.891 118.565 119.600 -0.240 0.000 2.117 47 M HA -0.207 4.286 4.480 0.022 0.000 0.262 47 M C 2.189 178.371 176.300 -0.197 0.000 1.065 47 M CA 1.693 56.828 55.300 -0.275 0.000 1.114 47 M CB -1.354 31.216 32.600 -0.049 0.000 1.361 47 M HN 0.503 nan 8.290 nan 0.000 0.408 48 F N 0.689 120.514 119.950 -0.209 0.000 2.187 48 F HA -0.085 4.456 4.527 0.022 0.000 0.295 48 F C 1.980 177.687 175.800 -0.155 0.000 1.091 48 F CA 1.239 59.142 58.000 -0.162 0.000 1.308 48 F CB -0.221 38.693 39.000 -0.142 0.000 1.030 48 F HN -0.026 nan 8.300 nan 0.000 0.487 49 L N 0.747 121.910 121.223 -0.099 0.000 2.156 49 L HA -0.107 4.247 4.340 0.022 0.000 0.208 49 L C 2.494 179.272 176.870 -0.153 0.000 1.095 49 L CA 1.200 55.968 54.840 -0.120 0.000 0.770 49 L CB -0.686 41.459 42.059 0.143 0.000 0.914 49 L HN 0.199 nan 8.230 nan 0.000 0.439 50 R N 0.517 120.800 120.500 -0.362 0.000 2.285 50 R HA -0.160 4.194 4.340 0.022 0.000 0.213 50 R C 1.943 178.100 176.300 -0.238 0.000 1.068 50 R CA 1.174 57.059 56.100 -0.359 0.000 1.004 50 R CB -0.148 29.707 30.300 -0.742 0.000 0.873 50 R HN 0.303 nan 8.270 nan 0.000 0.467 51 K N 0.539 120.772 120.400 -0.278 0.000 2.273 51 K HA -0.026 4.308 4.320 0.022 0.000 0.206 51 K C 1.753 178.217 176.600 -0.227 0.000 1.072 51 K CA 0.435 56.590 56.287 -0.221 0.000 0.953 51 K CB 0.210 32.522 32.500 -0.315 0.000 1.043 51 K HN 0.012 nan 8.250 nan 0.000 0.477 52 E N 1.317 121.250 120.200 -0.446 0.000 2.085 52 E HA -0.141 4.223 4.350 0.022 0.000 0.194 52 E C 1.893 178.408 176.600 -0.142 0.000 0.994 52 E CA 1.398 57.526 56.400 -0.453 0.000 0.801 52 E CB -0.150 28.903 29.700 -1.078 0.000 0.743 52 E HN 0.336 nan 8.360 nan 0.000 0.453 53 L N 0.779 121.946 121.223 -0.093 0.000 2.027 53 L HA -0.062 4.292 4.340 0.022 0.000 0.206 53 L C -0.581 176.443 176.870 0.256 0.000 1.074 53 L CA 1.382 56.287 54.840 0.108 0.000 0.745 53 L CB -1.399 40.658 42.059 -0.002 0.000 0.898 53 L HN 0.249 nan 8.230 nan 0.000 0.433 54 P HA -0.074 nan 4.420 nan 0.000 0.226 54 P C 1.745 179.290 177.300 0.409 0.000 1.153 54 P CA 0.954 64.191 63.100 0.228 0.000 0.777 54 P CB 0.269 31.868 31.700 -0.168 0.000 0.794 55 V N 1.458 121.559 119.914 0.312 0.000 2.239 55 V HA -0.165 3.968 4.120 0.022 0.000 0.242 55 V C 2.854 179.099 176.094 0.251 0.000 1.038 55 V CA 1.745 64.233 62.300 0.315 0.000 1.002 55 V CB -1.023 30.892 31.823 0.152 0.000 0.641 55 V HN 0.043 nan 8.190 nan 0.000 0.449 56 R N -0.393 120.231 120.500 0.207 0.000 2.139 56 R HA -0.186 4.167 4.340 0.022 0.000 0.243 56 R C 2.242 178.635 176.300 0.154 0.000 1.145 56 R CA 1.488 57.704 56.100 0.194 0.000 0.976 56 R CB -0.523 29.921 30.300 0.240 0.000 0.866 56 R HN 0.422 nan 8.270 nan 0.000 0.449 57 L N -0.108 121.208 121.223 0.156 0.000 2.027 57 L HA -0.118 4.236 4.340 0.022 0.000 0.206 57 L C 2.572 179.481 176.870 0.065 0.000 1.074 57 L CA 1.157 56.034 54.840 0.062 0.000 0.745 57 L CB -0.396 41.723 42.059 0.101 0.000 0.898 57 L HN 0.234 nan 8.230 nan 0.000 0.433 58 A N -0.661 122.194 122.820 0.059 0.000 2.015 58 A HA -0.160 4.173 4.320 0.022 0.000 0.219 58 A C 1.885 179.456 177.584 -0.021 0.000 1.163 58 A CA 1.307 53.292 52.037 -0.087 0.000 0.646 58 A CB -0.500 18.480 19.000 -0.032 0.000 0.806 58 A HN 0.474 nan 8.150 nan 0.000 0.448 59 N N -0.897 117.861 118.700 0.097 0.000 2.467 59 N HA -0.045 4.708 4.740 0.022 0.000 0.184 59 N C 0.980 176.555 175.510 0.108 0.000 1.106 59 N CA 1.268 54.410 53.050 0.154 0.000 0.892 59 N CB 0.187 38.815 38.487 0.236 0.000 0.969 59 N HN 0.459 nan 8.380 nan 0.000 0.454 60 T N 0.762 115.363 114.554 0.078 0.000 2.988 60 T HA 0.148 4.512 4.350 0.022 0.000 0.240 60 T C 2.033 176.756 174.700 0.037 0.000 1.014 60 T CA 0.186 62.354 62.100 0.113 0.000 1.155 60 T CB 0.168 69.160 68.868 0.206 0.000 0.872 60 T HN 0.076 nan 8.240 nan 0.000 0.440 61 M N 0.990 120.595 119.600 0.009 0.000 2.337 61 M HA -0.085 4.408 4.480 0.022 0.000 0.261 61 M C 2.340 178.493 176.300 -0.246 0.000 1.067 61 M CA 1.307 56.546 55.300 -0.102 0.000 1.074 61 M CB -0.292 32.249 32.600 -0.099 0.000 1.395 61 M HN -0.017 nan 8.290 nan 0.000 0.431 62 R N 0.796 121.085 120.500 -0.351 0.000 2.073 62 R HA -0.060 4.293 4.340 0.022 0.000 0.229 62 R C 1.822 177.748 176.300 -0.623 0.000 1.120 62 R CA 1.480 57.193 56.100 -0.645 0.000 0.967 62 R CB -0.138 29.443 30.300 -1.199 0.000 0.862 62 R HN 0.445 nan 8.270 nan 0.000 0.436 63 E N -0.412 119.535 120.200 -0.420 0.000 2.006 63 E HA -0.172 4.192 4.350 0.022 0.000 0.192 63 E C 1.879 178.186 176.600 -0.489 0.000 0.993 63 E CA 1.491 57.655 56.400 -0.393 0.000 0.808 63 E CB -0.549 29.170 29.700 0.030 0.000 0.764 63 E HN 0.204 nan 8.360 nan 0.000 0.449 64 V N 2.678 122.440 119.914 -0.254 0.000 2.511 64 V HA -0.312 3.821 4.120 0.022 0.000 0.257 64 V C 1.837 177.611 176.094 -0.534 0.000 1.088 64 V CA 2.318 64.285 62.300 -0.556 0.000 1.098 64 V CB -0.687 30.910 31.823 -0.377 0.000 0.674 64 V HN 0.345 nan 8.190 nan 0.000 0.470 65 N N -0.562 117.886 118.700 -0.419 0.000 2.459 65 N HA -0.074 4.680 4.740 0.022 0.000 0.181 65 N C 0.968 176.289 175.510 -0.316 0.000 1.046 65 N CA 0.947 53.793 53.050 -0.339 0.000 0.904 65 N CB 0.004 38.313 38.487 -0.297 0.000 0.964 65 N HN 0.512 nan 8.380 nan 0.000 0.444 66 L N 1.321 122.298 121.223 -0.409 0.000 2.818 66 L HA 0.323 4.676 4.340 0.022 0.000 0.243 66 L C -0.161 176.556 176.870 -0.255 0.000 1.185 66 L CA -0.125 54.524 54.840 -0.318 0.000 0.988 66 L CB -0.350 41.474 42.059 -0.392 0.000 1.292 66 L HN 0.050 nan 8.230 nan 0.000 0.519 67 L N 0.350 121.362 121.223 -0.352 0.000 2.466 67 L HA 0.342 4.695 4.340 0.022 0.000 0.257 67 L C -1.707 174.994 176.870 -0.282 0.000 1.189 67 L CA -1.851 52.780 54.840 -0.348 0.000 0.813 67 L CB -0.343 41.374 42.059 -0.571 0.000 1.118 67 L HN -0.033 nan 8.230 nan 0.000 0.471 68 P HA 0.057 nan 4.420 nan 0.000 0.268 68 P C 0.082 177.220 177.300 -0.271 0.000 1.204 68 P CA -0.117 62.837 63.100 -0.243 0.000 0.768 68 P CB 0.447 32.000 31.700 -0.245 0.000 0.842 69 D N 1.835 122.116 120.400 -0.198 0.000 2.239 69 D HA -0.181 4.473 4.640 0.022 0.000 0.202 69 D C 1.089 177.240 176.300 -0.248 0.000 0.993 69 D CA 1.451 55.336 54.000 -0.192 0.000 0.874 69 D CB -0.292 40.433 40.800 -0.125 0.000 0.922 69 D HN 0.535 nan 8.370 nan 0.000 0.464 70 N N 0.032 118.535 118.700 -0.329 0.000 2.142 70 N HA -0.117 4.637 4.740 0.022 0.000 0.186 70 N C 1.821 177.108 175.510 -0.372 0.000 1.023 70 N CA 0.262 52.962 53.050 -0.584 0.000 0.852 70 N CB -0.030 37.781 38.487 -1.126 0.000 0.998 70 N HN 0.028 nan 8.380 nan 0.000 0.424 71 L N 1.450 122.419 121.223 -0.423 0.000 2.023 71 L HA 0.033 4.386 4.340 0.022 0.000 0.205 71 L C 1.872 178.498 176.870 -0.406 0.000 1.073 71 L CA 1.267 55.752 54.840 -0.591 0.000 0.745 71 L CB -0.687 40.737 42.059 -1.059 0.000 0.900 71 L HN 0.203 nan 8.230 nan 0.000 0.435 72 L N -0.355 120.634 121.223 -0.390 0.000 2.263 72 L HA -0.269 4.085 4.340 0.022 0.000 0.216 72 L C 1.777 178.500 176.870 -0.246 0.000 1.111 72 L CA 1.534 56.176 54.840 -0.330 0.000 0.773 72 L CB -0.385 41.497 42.059 -0.295 0.000 0.906 72 L HN 0.506 nan 8.230 nan 0.000 0.439 73 N N -1.180 117.397 118.700 -0.205 0.000 2.463 73 N HA -0.023 4.730 4.740 0.022 0.000 0.181 73 N C 0.002 175.450 175.510 -0.102 0.000 1.078 73 N CA -0.271 52.698 53.050 -0.136 0.000 0.902 73 N CB 0.304 38.730 38.487 -0.102 0.000 0.970 73 N HN 0.093 nan 8.380 nan 0.000 0.451 74 R N 1.451 121.883 120.500 -0.114 0.000 2.484 74 R HA 0.013 4.366 4.340 0.022 0.000 0.293 74 R C -1.703 174.527 176.300 -0.117 0.000 1.023 74 R CA -1.150 54.903 56.100 -0.078 0.000 1.037 74 R CB -0.041 30.211 30.300 -0.079 0.000 0.951 74 R HN 0.113 nan 8.270 nan 0.000 0.418 75 P HA -0.132 nan 4.420 nan 0.000 0.218 75 P C 0.890 178.088 177.300 -0.170 0.000 1.146 75 P CA 1.294 64.324 63.100 -0.116 0.000 0.820 75 P CB 0.297 31.950 31.700 -0.079 0.000 0.778 76 S N -1.261 114.342 115.700 -0.162 0.000 2.423 76 S HA -0.079 4.405 4.470 0.022 0.000 0.231 76 S C 1.864 176.293 174.600 -0.285 0.000 1.014 76 S CA 0.952 59.029 58.200 -0.206 0.000 0.965 76 S CB -0.827 62.286 63.200 -0.146 0.000 0.785 76 S HN 0.010 nan 8.310 nan 0.000 0.495 77 V N 1.232 120.980 119.914 -0.277 0.000 2.346 77 V HA -0.006 4.128 4.120 0.022 0.000 0.244 77 V C 2.624 178.516 176.094 -0.337 0.000 1.037 77 V CA 1.727 63.825 62.300 -0.336 0.000 1.029 77 V CB -1.359 30.261 31.823 -0.337 0.000 0.663 77 V HN 0.543 nan 8.190 nan 0.000 0.454 78 G N -0.217 108.415 108.800 -0.280 0.000 2.448 78 G HA2 -0.220 3.753 3.960 0.022 0.000 0.219 78 G HA3 -0.220 3.753 3.960 0.022 0.000 0.219 78 G C 1.566 176.283 174.900 -0.306 0.000 1.127 78 G CA 0.940 45.889 45.100 -0.253 0.000 0.766 78 G HN 0.393 nan 8.290 nan 0.000 0.552 79 L N 0.515 121.506 121.223 -0.387 0.000 2.027 79 L HA 0.026 4.379 4.340 0.022 0.000 0.206 79 L C 2.993 179.364 176.870 -0.833 0.000 1.074 79 L CA 1.196 55.673 54.840 -0.605 0.000 0.745 79 L CB -0.480 41.192 42.059 -0.644 0.000 0.898 79 L HN 0.085 nan 8.230 nan 0.000 0.433 80 V N -0.540 118.986 119.914 -0.647 0.000 2.233 80 V HA -0.396 3.738 4.120 0.022 0.000 0.247 80 V C 2.538 178.430 176.094 -0.337 0.000 1.050 80 V CA 2.162 64.163 62.300 -0.498 0.000 1.010 80 V CB -0.676 30.878 31.823 -0.448 0.000 0.637 80 V HN 0.545 nan 8.190 nan 0.000 0.444 81 Q N 0.231 119.824 119.800 -0.344 0.000 2.118 81 Q HA -0.280 4.073 4.340 0.022 0.000 0.211 81 Q C 2.464 178.429 176.000 -0.059 0.000 0.998 81 Q CA 2.585 58.256 55.803 -0.220 0.000 0.872 81 Q CB -0.369 28.234 28.738 -0.225 0.000 0.925 81 Q HN 0.857 nan 8.270 nan 0.000 0.414 82 S N -0.487 115.153 115.700 -0.099 0.000 2.368 82 S HA -0.175 4.308 4.470 0.022 0.000 0.225 82 S C 1.474 176.212 174.600 0.229 0.000 1.030 82 S CA 1.054 59.268 58.200 0.023 0.000 0.999 82 S CB -0.683 62.497 63.200 -0.034 0.000 0.844 82 S HN 0.414 nan 8.310 nan 0.000 0.459 83 W N 1.071 122.416 121.300 0.077 0.000 2.358 83 W HA 0.068 4.741 4.660 0.022 0.000 0.303 83 W C 2.270 178.890 176.519 0.169 0.000 1.208 83 W CA -0.069 57.347 57.345 0.117 0.000 1.274 83 W CB -1.535 27.980 29.460 0.093 0.000 1.138 83 W HN 0.309 nan 8.180 nan 0.000 0.515 84 Y N -0.090 120.290 120.300 0.133 0.000 2.145 84 Y HA -0.284 4.279 4.550 0.022 0.000 0.286 84 Y C 2.640 178.626 175.900 0.145 0.000 1.145 84 Y CA 2.026 60.151 58.100 0.041 0.000 1.148 84 Y CB -1.445 36.979 38.460 -0.060 0.000 0.981 84 Y HN -0.124 nan 8.280 nan 0.000 0.507 85 M N 0.349 120.109 119.600 0.267 0.000 2.073 85 M HA -0.275 4.219 4.480 0.022 0.000 0.258 85 M C 2.205 178.664 176.300 0.265 0.000 1.070 85 M CA 1.963 57.390 55.300 0.211 0.000 1.103 85 M CB -0.840 31.834 32.600 0.125 0.000 1.321 85 M HN 0.357 nan 8.290 nan 0.000 0.405 86 Q N -0.801 119.140 119.800 0.236 0.000 2.002 86 Q HA -0.185 4.169 4.340 0.022 0.000 0.204 86 Q C 2.019 178.124 176.000 0.176 0.000 0.988 86 Q CA 2.587 58.507 55.803 0.195 0.000 0.843 86 Q CB -0.273 28.582 28.738 0.195 0.000 0.908 86 Q HN 0.637 nan 8.270 nan 0.000 0.420 87 S N 0.381 116.205 115.700 0.206 0.000 2.387 87 S HA -0.198 4.286 4.470 0.022 0.000 0.230 87 S C 1.420 176.090 174.600 0.116 0.000 1.035 87 S CA 1.392 59.674 58.200 0.137 0.000 1.014 87 S CB -0.544 62.771 63.200 0.191 0.000 0.836 87 S HN 0.478 nan 8.310 nan 0.000 0.466 88 F N 1.956 121.926 119.950 0.033 0.000 2.095 88 F HA -0.081 4.459 4.527 0.022 0.000 0.298 88 F C 1.795 177.579 175.800 -0.027 0.000 1.104 88 F CA 1.350 59.343 58.000 -0.012 0.000 1.232 88 F CB -0.362 38.629 39.000 -0.015 0.000 0.987 88 F HN 0.107 nan 8.300 nan 0.000 0.475 89 L N -0.013 121.198 121.223 -0.021 0.000 2.179 89 L HA -0.124 4.229 4.340 0.022 0.000 0.208 89 L C 2.338 179.150 176.870 -0.098 0.000 1.096 89 L CA 1.173 55.937 54.840 -0.127 0.000 0.779 89 L CB -0.684 41.412 42.059 0.062 0.000 0.922 89 L HN 0.179 nan 8.230 nan 0.000 0.443 90 E N 0.258 120.449 120.200 -0.015 0.000 2.153 90 E HA -0.218 4.146 4.350 0.022 0.000 0.194 90 E C 2.273 178.920 176.600 0.079 0.000 0.988 90 E CA 1.010 57.437 56.400 0.045 0.000 0.811 90 E CB -0.115 29.615 29.700 0.049 0.000 0.746 90 E HN 0.503 nan 8.360 nan 0.000 0.466 91 L N 0.425 121.619 121.223 -0.048 0.000 2.068 91 L HA -0.121 4.233 4.340 0.022 0.000 0.204 91 L C 2.449 179.262 176.870 -0.096 0.000 1.076 91 L CA 0.273 55.071 54.840 -0.071 0.000 0.753 91 L CB -0.185 41.787 42.059 -0.146 0.000 0.910 91 L HN 0.138 nan 8.230 nan 0.000 0.439 92 L N 0.211 121.203 121.223 -0.385 0.000 2.349 92 L HA -0.195 4.159 4.340 0.022 0.000 0.220 92 L C 1.915 178.701 176.870 -0.140 0.000 1.130 92 L CA 1.533 56.090 54.840 -0.471 0.000 0.791 92 L CB -0.570 41.010 42.059 -0.799 0.000 0.918 92 L HN 0.204 nan 8.230 nan 0.000 0.444 93 E N -1.541 118.670 120.200 0.018 0.000 2.301 93 E HA -0.099 4.264 4.350 0.022 0.000 0.195 93 E C -0.115 176.496 176.600 0.019 0.000 1.171 93 E CA 0.069 56.488 56.400 0.031 0.000 1.142 93 E CB 0.039 29.755 29.700 0.026 0.000 1.218 93 E HN 0.600 nan 8.360 nan 0.000 0.448 94 Y N -1.609 118.668 120.300 -0.040 0.000 2.729 94 Y HA 0.077 4.641 4.550 0.023 0.000 0.266 94 Y C 1.522 177.385 175.900 -0.062 0.000 1.064 94 Y CA -0.410 57.692 58.100 0.004 0.000 1.251 94 Y CB 0.401 38.901 38.460 0.065 0.000 1.379 94 Y HN 0.116 nan 8.280 nan 0.000 0.569 95 E N 1.029 121.261 120.200 0.053 0.000 2.253 95 E HA -0.256 4.108 4.350 0.022 0.000 0.202 95 E C 0.857 177.460 176.600 0.004 0.000 1.014 95 E CA 2.072 58.480 56.400 0.013 0.000 0.823 95 E CB 0.107 29.830 29.700 0.038 0.000 0.736 95 E HN 0.361 nan 8.360 nan 0.000 0.478 96 N N -0.599 118.108 118.700 0.012 0.000 2.168 96 N HA 0.054 4.807 4.740 0.022 0.000 0.216 96 N C -0.622 174.901 175.510 0.022 0.000 1.259 96 N CA -0.061 52.994 53.050 0.009 0.000 0.902 96 N CB 0.540 39.028 38.487 0.002 0.000 1.079 96 N HN -0.013 nan 8.380 nan 0.000 0.507 97 K N 1.620 122.040 120.400 0.032 0.000 2.451 97 K HA 0.079 4.413 4.320 0.022 0.000 0.280 97 K C 0.365 177.058 176.600 0.156 0.000 1.020 97 K CA 0.269 56.581 56.287 0.042 0.000 1.008 97 K CB 0.737 33.210 32.500 -0.044 0.000 0.917 97 K HN -0.090 nan 8.250 nan 0.000 0.478 98 S N 3.201 118.954 115.700 0.087 0.000 2.586 98 S HA 0.230 4.714 4.470 0.022 0.000 0.274 98 S C -1.630 173.024 174.600 0.090 0.000 1.281 98 S CA -1.628 56.637 58.200 0.108 0.000 1.035 98 S CB 0.755 63.982 63.200 0.044 0.000 0.962 98 S HN 0.443 nan 8.310 nan 0.000 0.512 99 P HA 0.115 nan 4.420 nan 0.000 0.256 99 P C 0.316 177.601 177.300 -0.024 0.000 1.335 99 P CA 0.151 63.267 63.100 0.028 0.000 0.808 99 P CB 0.278 32.110 31.700 0.220 0.000 1.305 100 E N 0.850 121.043 120.200 -0.013 0.000 2.060 100 E HA -0.022 4.341 4.350 0.022 0.000 0.189 100 E C 0.549 177.129 176.600 -0.034 0.000 0.974 100 E CA 0.902 57.292 56.400 -0.016 0.000 0.808 100 E CB -0.427 29.271 29.700 -0.004 0.000 0.768 100 E HN 0.527 nan 8.360 nan 0.000 0.453 101 D N 2.115 122.489 120.400 -0.043 0.000 2.308 101 D HA 0.038 4.692 4.640 0.022 0.000 0.251 101 D C -1.811 174.451 176.300 -0.063 0.000 1.127 101 D CA -1.795 52.179 54.000 -0.044 0.000 0.876 101 D CB 1.366 42.144 40.800 -0.038 0.000 1.176 101 D HN -0.051 nan 8.370 nan 0.000 0.446 102 P HA -0.167 nan 4.420 nan 0.000 0.239 102 P C 1.073 178.349 177.300 -0.040 0.000 1.184 102 P CA 0.726 63.797 63.100 -0.050 0.000 0.760 102 P CB 0.476 32.157 31.700 -0.031 0.000 0.884 103 Q N 0.555 120.332 119.800 -0.038 0.000 2.062 103 Q HA -0.059 4.295 4.340 0.022 0.000 0.196 103 Q C 1.884 177.870 176.000 -0.025 0.000 0.967 103 Q CA 1.310 57.099 55.803 -0.024 0.000 0.832 103 Q CB -0.405 28.318 28.738 -0.024 0.000 0.899 103 Q HN 0.060 nan 8.270 nan 0.000 0.442 104 V N 1.544 121.420 119.914 -0.064 0.000 2.223 104 V HA -0.279 3.854 4.120 0.022 0.000 0.244 104 V C 2.571 178.605 176.094 -0.099 0.000 1.045 104 V CA 1.450 63.702 62.300 -0.080 0.000 1.000 104 V CB -0.834 30.878 31.823 -0.186 0.000 0.635 104 V HN 0.270 nan 8.190 nan 0.000 0.445 105 L N 0.416 121.494 121.223 -0.242 0.000 2.021 105 L HA -0.265 4.088 4.340 0.022 0.000 0.215 105 L C 2.197 179.079 176.870 0.020 0.000 1.074 105 L CA 2.330 57.046 54.840 -0.207 0.000 0.760 105 L CB -1.105 40.846 42.059 -0.180 0.000 0.889 105 L HN 0.416 nan 8.230 nan 0.000 0.433 106 D N -1.182 119.228 120.400 0.016 0.000 2.178 106 D HA -0.150 4.503 4.640 0.022 0.000 0.201 106 D C 1.939 178.291 176.300 0.088 0.000 0.980 106 D CA 1.041 55.072 54.000 0.052 0.000 0.842 106 D CB -0.024 40.792 40.800 0.026 0.000 0.948 106 D HN 0.419 nan 8.370 nan 0.000 0.472 107 N N -1.145 117.624 118.700 0.115 0.000 2.416 107 N HA -0.079 4.675 4.740 0.022 0.000 0.177 107 N C 1.309 176.966 175.510 0.245 0.000 1.036 107 N CA -0.036 53.113 53.050 0.166 0.000 0.901 107 N CB 0.105 38.697 38.487 0.175 0.000 0.976 107 N HN 0.148 nan 8.380 nan 0.000 0.444 108 F N 2.392 122.371 119.950 0.047 0.000 2.084 108 F HA -0.099 4.441 4.527 0.022 0.000 0.296 108 F C 2.191 177.964 175.800 -0.045 0.000 1.111 108 F CA 0.674 58.604 58.000 -0.117 0.000 1.224 108 F CB -0.661 38.250 39.000 -0.148 0.000 0.991 108 F HN -0.117 nan 8.300 nan 0.000 0.471 109 L N 0.946 122.235 121.223 0.109 0.000 2.010 109 L HA -0.315 4.038 4.340 0.022 0.000 0.219 109 L C 2.350 179.185 176.870 -0.058 0.000 1.077 109 L CA 2.128 56.996 54.840 0.047 0.000 0.773 109 L CB -1.153 40.986 42.059 0.134 0.000 0.892 109 L HN 0.239 nan 8.230 nan 0.000 0.436 110 Q N -0.708 119.084 119.800 -0.014 0.000 2.084 110 Q HA -0.134 4.219 4.340 0.022 0.000 0.202 110 Q C 2.374 178.332 176.000 -0.071 0.000 0.978 110 Q CA 1.905 57.694 55.803 -0.023 0.000 0.844 110 Q CB -1.040 27.708 28.738 0.017 0.000 0.898 110 Q HN 0.537 nan 8.270 nan 0.000 0.426 111 V N 1.531 121.385 119.914 -0.100 0.000 2.287 111 V HA -0.256 3.877 4.120 0.022 0.000 0.248 111 V C 2.509 178.465 176.094 -0.231 0.000 1.053 111 V CA 1.477 63.693 62.300 -0.141 0.000 1.027 111 V CB -0.793 30.933 31.823 -0.161 0.000 0.646 111 V HN 0.268 nan 8.190 nan 0.000 0.447 112 L N -0.901 120.101 121.223 -0.368 0.000 2.013 112 L HA -0.245 4.109 4.340 0.022 0.000 0.212 112 L C 2.468 179.217 176.870 -0.202 0.000 1.073 112 L CA 1.667 56.293 54.840 -0.357 0.000 0.753 112 L CB -0.657 41.156 42.059 -0.411 0.000 0.890 112 L HN 0.268 nan 8.230 nan 0.000 0.432 113 I N 0.138 120.624 120.570 -0.141 0.000 2.091 113 I HA -0.358 3.825 4.170 0.022 0.000 0.239 113 I C 2.637 178.698 176.117 -0.092 0.000 1.061 113 I CA 1.627 62.874 61.300 -0.088 0.000 1.317 113 I CB -0.494 37.472 38.000 -0.056 0.000 1.031 113 I HN 0.172 nan 8.210 nan 0.000 0.401 114 K N 0.438 120.783 120.400 -0.092 0.000 2.000 114 K HA -0.262 4.072 4.320 0.022 0.000 0.218 114 K C 2.114 178.643 176.600 -0.117 0.000 1.053 114 K CA 2.971 59.206 56.287 -0.087 0.000 0.946 114 K CB -0.360 32.099 32.500 -0.069 0.000 0.723 114 K HN 0.324 nan 8.250 nan 0.000 0.446 115 V N -0.617 119.203 119.914 -0.157 0.000 2.469 115 V HA -0.215 3.918 4.120 0.022 0.000 0.251 115 V C 2.455 178.370 176.094 -0.297 0.000 1.064 115 V CA 1.882 64.024 62.300 -0.263 0.000 1.066 115 V CB -0.859 30.779 31.823 -0.307 0.000 0.667 115 V HN 0.350 nan 8.190 nan 0.000 0.461 116 R N 0.856 121.258 120.500 -0.163 0.000 2.081 116 R HA -0.152 4.202 4.340 0.022 0.000 0.235 116 R C 2.277 178.560 176.300 -0.029 0.000 1.131 116 R CA 2.100 58.158 56.100 -0.070 0.000 0.960 116 R CB -0.427 29.841 30.300 -0.053 0.000 0.856 116 R HN 0.703 nan 8.270 nan 0.000 0.436 117 N N 0.506 119.171 118.700 -0.057 0.000 2.135 117 N HA -0.186 4.568 4.740 0.022 0.000 0.186 117 N C 1.905 177.359 175.510 -0.093 0.000 1.027 117 N CA 0.890 53.907 53.050 -0.055 0.000 0.849 117 N CB -0.457 37.992 38.487 -0.064 0.000 1.002 117 N HN 0.272 nan 8.380 nan 0.000 0.425 118 R N 0.922 121.346 120.500 -0.127 0.000 2.119 118 R HA -0.142 4.211 4.340 0.022 0.000 0.246 118 R C 1.605 177.812 176.300 -0.155 0.000 1.146 118 R CA 1.602 57.570 56.100 -0.220 0.000 0.962 118 R CB -0.288 29.937 30.300 -0.126 0.000 0.863 118 R HN 0.504 nan 8.270 nan 0.000 0.442 119 H N -0.846 118.141 119.070 -0.139 0.000 2.544 119 H HA 0.015 4.584 4.556 0.022 0.000 0.269 119 H C 1.710 177.064 175.328 0.043 0.000 0.970 119 H CA 0.052 56.099 56.048 -0.002 0.000 1.219 119 H CB 0.050 29.803 29.762 -0.015 0.000 1.421 119 H HN 0.366 nan 8.280 nan 0.000 0.555 120 N N 2.102 120.871 118.700 0.115 0.000 2.144 120 N HA -0.163 4.591 4.740 0.022 0.000 0.195 120 N C 0.478 176.060 175.510 0.120 0.000 1.006 120 N CA 1.860 54.965 53.050 0.092 0.000 0.880 120 N CB -0.136 38.372 38.487 0.036 0.000 1.018 120 N HN 0.521 nan 8.380 nan 0.000 0.443 121 D N -0.324 120.147 120.400 0.119 0.000 2.738 121 D HA 0.088 4.741 4.640 0.022 0.000 0.246 121 D C 1.241 177.772 176.300 0.384 0.000 1.270 121 D CA -0.315 53.808 54.000 0.205 0.000 0.833 121 D CB 0.101 41.006 40.800 0.175 0.000 1.040 121 D HN -0.015 nan 8.370 nan 0.000 0.487 122 V N -0.163 119.970 119.914 0.366 0.000 2.379 122 V HA -0.165 3.968 4.120 0.022 0.000 0.243 122 V C 2.432 178.733 176.094 0.345 0.000 1.035 122 V CA 0.879 63.434 62.300 0.425 0.000 1.035 122 V CB 0.199 32.280 31.823 0.430 0.000 0.673 122 V HN 0.196 nan 8.190 nan 0.000 0.457 123 V N 0.688 120.796 119.914 0.322 0.000 2.252 123 V HA -0.195 3.938 4.120 0.022 0.000 0.249 123 V C 0.111 176.357 176.094 0.253 0.000 1.056 123 V CA 2.623 65.135 62.300 0.353 0.000 1.022 123 V CB -2.138 29.823 31.823 0.229 0.000 0.641 123 V HN 0.498 nan 8.190 nan 0.000 0.445 124 P HA -0.139 nan 4.420 nan 0.000 0.214 124 P C 1.882 179.257 177.300 0.125 0.000 1.163 124 P CA 2.083 65.273 63.100 0.150 0.000 0.889 124 P CB -0.301 31.489 31.700 0.149 0.000 0.790 125 T N -0.967 113.668 114.554 0.135 0.000 2.746 125 T HA -0.192 4.172 4.350 0.022 0.000 0.267 125 T C 1.736 176.425 174.700 -0.017 0.000 1.039 125 T CA 1.533 63.659 62.100 0.044 0.000 1.142 125 T CB -0.720 68.142 68.868 -0.010 0.000 0.866 125 T HN 0.003 nan 8.240 nan 0.000 0.444 126 M N 2.313 121.918 119.600 0.007 0.000 2.084 126 M HA 0.039 4.532 4.480 0.022 0.000 0.259 126 M C 2.496 178.771 176.300 -0.041 0.000 1.072 126 M CA 1.766 57.011 55.300 -0.092 0.000 1.107 126 M CB -1.203 31.344 32.600 -0.087 0.000 1.299 126 M HN 0.222 nan 8.290 nan 0.000 0.413 127 A N -0.683 122.179 122.820 0.071 0.000 1.997 127 A HA -0.292 4.042 4.320 0.022 0.000 0.221 127 A C 2.042 179.648 177.584 0.038 0.000 1.172 127 A CA 2.365 54.450 52.037 0.081 0.000 0.645 127 A CB -1.060 18.013 19.000 0.122 0.000 0.813 127 A HN 0.755 nan 8.150 nan 0.000 0.454 128 Q N -0.205 119.608 119.800 0.022 0.000 2.083 128 Q HA 0.048 4.402 4.340 0.022 0.000 0.198 128 Q C 1.890 177.882 176.000 -0.013 0.000 0.969 128 Q CA 2.255 58.063 55.803 0.009 0.000 0.838 128 Q CB -1.115 27.628 28.738 0.008 0.000 0.900 128 Q HN 0.393 nan 8.270 nan 0.000 0.436 129 G N 0.268 109.035 108.800 -0.055 0.000 2.443 129 G HA2 -0.135 3.838 3.960 0.022 0.000 0.219 129 G HA3 -0.135 3.838 3.960 0.022 0.000 0.219 129 G C 1.415 176.283 174.900 -0.053 0.000 1.131 129 G CA 1.225 46.277 45.100 -0.081 0.000 0.775 129 G HN 0.402 nan 8.290 nan 0.000 0.547 130 V N -0.444 119.440 119.914 -0.051 0.000 2.346 130 V HA 0.015 4.148 4.120 0.022 0.000 0.244 130 V C 2.648 178.792 176.094 0.084 0.000 1.037 130 V CA 1.083 63.374 62.300 -0.014 0.000 1.029 130 V CB -0.732 31.074 31.823 -0.029 0.000 0.663 130 V HN 0.318 nan 8.190 nan 0.000 0.454 131 I N 0.898 121.501 120.570 0.055 0.000 2.127 131 I HA -0.268 3.915 4.170 0.022 0.000 0.241 131 I C 2.820 178.968 176.117 0.051 0.000 1.075 131 I CA 2.469 63.798 61.300 0.048 0.000 1.334 131 I CB -0.592 37.428 38.000 0.033 0.000 1.040 131 I HN 0.432 nan 8.210 nan 0.000 0.405 132 E N 0.042 120.273 120.200 0.053 0.000 2.455 132 E HA -0.278 4.086 4.350 0.022 0.000 0.202 132 E C 1.814 178.490 176.600 0.126 0.000 1.045 132 E CA 1.089 57.523 56.400 0.057 0.000 0.872 132 E CB 0.036 29.761 29.700 0.041 0.000 0.792 132 E HN 0.647 nan 8.360 nan 0.000 0.542 133 Y N -0.046 120.261 120.300 0.013 0.000 2.558 133 Y HA 0.134 4.697 4.550 0.022 0.000 0.273 133 Y C 1.982 177.923 175.900 0.068 0.000 1.100 133 Y CA 0.664 58.808 58.100 0.074 0.000 1.276 133 Y CB 0.088 38.520 38.460 -0.047 0.000 1.196 133 Y HN -0.185 nan 8.280 nan 0.000 0.527 134 K N 1.419 121.838 120.400 0.031 0.000 1.973 134 K HA -0.209 4.125 4.320 0.022 0.000 0.212 134 K C 1.222 177.674 176.600 -0.246 0.000 1.047 134 K CA 2.007 58.212 56.287 -0.136 0.000 0.937 134 K CB -0.447 32.006 32.500 -0.079 0.000 0.721 134 K HN 0.583 nan 8.250 nan 0.000 0.440 135 E N 0.216 120.318 120.200 -0.164 0.000 2.301 135 E HA -0.060 4.303 4.350 0.022 0.000 0.195 135 E C 0.778 177.284 176.600 -0.157 0.000 1.171 135 E CA 0.296 56.600 56.400 -0.160 0.000 1.142 135 E CB 0.320 29.959 29.700 -0.102 0.000 1.218 135 E HN 0.248 nan 8.360 nan 0.000 0.448 136 K N -0.853 119.426 120.400 -0.202 0.000 2.601 136 K HA 0.181 4.514 4.320 0.022 0.000 0.214 136 K C 0.070 176.320 176.600 -0.583 0.000 1.628 136 K CA -0.054 56.056 56.287 -0.295 0.000 1.036 136 K CB 0.595 33.011 32.500 -0.140 0.000 1.352 136 K HN 0.125 nan 8.250 nan 0.000 0.607 137 F N -0.606 119.090 119.950 -0.423 0.000 2.244 137 F HA 0.405 4.946 4.527 0.022 0.000 0.272 137 F C 0.420 176.011 175.800 -0.348 0.000 0.882 137 F CA 0.230 57.962 58.000 -0.446 0.000 1.101 137 F CB 2.184 40.737 39.000 -0.746 0.000 1.097 137 F HN -0.004 nan 8.300 nan 0.000 0.762 138 G N -0.620 108.057 108.800 -0.205 0.000 2.476 138 G HA2 0.253 4.227 3.960 0.022 0.000 0.309 138 G HA3 0.253 4.227 3.960 0.022 0.000 0.309 138 G C -1.038 173.854 174.900 -0.014 0.000 1.575 138 G CA -0.651 44.412 45.100 -0.062 0.000 0.913 138 G HN -0.074 nan 8.290 nan 0.000 0.623 139 F N 1.596 121.546 119.950 -0.000 0.000 2.771 139 F HA 0.103 4.643 4.527 0.022 0.000 0.299 139 F C 1.808 177.632 175.800 0.041 0.000 1.177 139 F CA 0.072 58.085 58.000 0.022 0.000 1.450 139 F CB 0.008 39.019 39.000 0.018 0.000 1.114 139 F HN 0.596 nan 8.300 nan 0.000 0.587 140 D N 0.840 121.380 120.400 0.234 0.000 2.364 140 D HA -0.073 4.580 4.640 0.022 0.000 0.236 140 D C -1.595 174.810 176.300 0.175 0.000 1.221 140 D CA -1.029 53.089 54.000 0.196 0.000 0.891 140 D CB -0.007 40.917 40.800 0.207 0.000 1.190 140 D HN 0.068 nan 8.370 nan 0.000 0.449 141 P HA -0.126 nan 4.420 nan 0.000 0.203 141 P C 1.960 179.371 177.300 0.186 0.000 1.202 141 P CA 0.992 64.204 63.100 0.187 0.000 0.917 141 P CB -0.390 31.419 31.700 0.181 0.000 0.750 142 F N -0.074 119.894 119.950 0.031 0.000 2.147 142 F HA -0.206 4.334 4.527 0.022 0.000 0.301 142 F C 2.281 178.088 175.800 0.012 0.000 1.084 142 F CA 1.238 59.241 58.000 0.004 0.000 1.268 142 F CB -1.657 37.330 39.000 -0.021 0.000 1.009 142 F HN -0.236 nan 8.300 nan 0.000 0.486 143 I N 0.156 120.153 120.570 -0.955 0.000 2.286 143 I HA -0.276 3.908 4.170 0.022 0.000 0.248 143 I C 2.781 178.744 176.117 -0.255 0.000 1.115 143 I CA 1.623 62.467 61.300 -0.761 0.000 1.392 143 I CB -0.478 37.194 38.000 -0.547 0.000 1.065 143 I HN 0.407 nan 8.210 nan 0.000 0.418 144 S N -0.180 115.466 115.700 -0.091 0.000 2.436 144 S HA -0.128 4.356 4.470 0.022 0.000 0.228 144 S C 2.084 176.719 174.600 0.057 0.000 1.014 144 S CA 1.598 59.816 58.200 0.030 0.000 0.950 144 S CB -0.307 62.954 63.200 0.103 0.000 0.784 144 S HN 0.611 nan 8.310 nan 0.000 0.504 145 T N -0.357 114.224 114.554 0.045 0.000 2.995 145 T HA 0.032 4.395 4.350 0.022 0.000 0.269 145 T C 1.605 176.346 174.700 0.069 0.000 1.091 145 T CA 1.145 63.291 62.100 0.077 0.000 1.128 145 T CB -0.523 68.387 68.868 0.070 0.000 0.891 145 T HN 0.255 nan 8.240 nan 0.000 0.492 146 N N 1.748 120.441 118.700 -0.012 0.000 2.028 146 N HA 0.118 4.871 4.740 0.022 0.000 0.194 146 N C 1.822 177.380 175.510 0.081 0.000 1.050 146 N CA 1.323 54.348 53.050 -0.041 0.000 0.848 146 N CB -0.567 37.824 38.487 -0.159 0.000 1.038 146 N HN 0.392 nan 8.380 nan 0.000 0.423 147 I N 0.714 121.311 120.570 0.046 0.000 2.236 147 I HA -0.345 3.839 4.170 0.022 0.000 0.249 147 I C 2.382 178.619 176.117 0.201 0.000 1.102 147 I CA 1.178 62.540 61.300 0.103 0.000 1.365 147 I CB -0.286 37.727 38.000 0.021 0.000 1.051 147 I HN 0.248 nan 8.210 nan 0.000 0.420 148 Q N 0.837 120.773 119.800 0.228 0.000 2.030 148 Q HA -0.295 4.059 4.340 0.022 0.000 0.204 148 Q C 2.211 178.383 176.000 0.288 0.000 0.986 148 Q CA 2.095 58.092 55.803 0.323 0.000 0.843 148 Q CB -0.731 28.175 28.738 0.280 0.000 0.904 148 Q HN 0.558 nan 8.270 nan 0.000 0.420 149 Y N 0.017 120.388 120.300 0.119 0.000 2.114 149 Y HA -0.295 4.268 4.550 0.022 0.000 0.282 149 Y C 1.911 177.859 175.900 0.079 0.000 1.165 149 Y CA 2.140 60.285 58.100 0.075 0.000 1.148 149 Y CB -0.713 37.751 38.460 0.006 0.000 0.972 149 Y HN 0.333 nan 8.280 nan 0.000 0.504 150 F N 0.239 120.213 119.950 0.040 0.000 2.075 150 F HA -0.229 4.312 4.527 0.023 0.000 0.297 150 F C 1.974 177.715 175.800 -0.098 0.000 1.113 150 F CA 1.904 59.904 58.000 0.000 0.000 1.218 150 F CB -0.836 38.208 39.000 0.072 0.000 0.984 150 F HN 0.065 nan 8.300 nan 0.000 0.472 151 L N -0.022 120.957 121.223 -0.406 0.000 2.046 151 L HA -0.229 4.124 4.340 0.022 0.000 0.208 151 L C 2.238 178.943 176.870 -0.274 0.000 1.077 151 L CA 1.484 55.960 54.840 -0.606 0.000 0.747 151 L CB -0.939 40.718 42.059 -0.670 0.000 0.896 151 L HN 0.112 nan 8.230 nan 0.000 0.432 152 D N 0.159 120.549 120.400 -0.017 0.000 2.104 152 D HA -0.177 4.477 4.640 0.022 0.000 0.194 152 D C 2.359 178.610 176.300 -0.082 0.000 0.994 152 D CA 1.336 55.384 54.000 0.079 0.000 0.830 152 D CB -0.081 40.766 40.800 0.078 0.000 0.959 152 D HN 0.272 nan 8.370 nan 0.000 0.452 153 R N -0.588 119.773 120.500 -0.230 0.000 2.075 153 R HA -0.062 4.292 4.340 0.022 0.000 0.232 153 R C 2.313 178.448 176.300 -0.275 0.000 1.126 153 R CA 0.676 56.629 56.100 -0.244 0.000 0.963 153 R CB -0.529 29.585 30.300 -0.311 0.000 0.858 153 R HN 0.169 nan 8.270 nan 0.000 0.435 154 F N 0.842 120.388 119.950 -0.674 0.000 2.069 154 F HA -0.261 4.279 4.527 0.022 0.000 0.298 154 F C 1.776 177.298 175.800 -0.464 0.000 1.113 154 F CA 1.441 58.991 58.000 -0.749 0.000 1.214 154 F CB -0.406 37.760 39.000 -1.389 0.000 0.978 154 F HN -0.091 nan 8.300 nan 0.000 0.474 155 Y N 0.440 120.497 120.300 -0.404 0.000 2.200 155 Y HA -0.164 4.400 4.550 0.023 0.000 0.290 155 Y C 2.827 178.467 175.900 -0.434 0.000 1.137 155 Y CA 1.762 59.599 58.100 -0.439 0.000 1.163 155 Y CB -1.509 36.797 38.460 -0.257 0.000 0.988 155 Y HN 0.028 nan 8.280 nan 0.000 0.518 156 T N -0.004 114.445 114.554 -0.175 0.000 2.720 156 T HA -0.243 4.120 4.350 0.022 0.000 0.268 156 T C 1.809 176.349 174.700 -0.266 0.000 1.037 156 T CA 1.735 63.692 62.100 -0.239 0.000 1.144 156 T CB -0.536 68.261 68.868 -0.118 0.000 0.864 156 T HN 0.355 nan 8.240 nan 0.000 0.444 157 N N 0.692 119.262 118.700 -0.217 0.000 2.069 157 N HA -0.123 4.630 4.740 0.022 0.000 0.191 157 N C 2.076 177.487 175.510 -0.165 0.000 1.031 157 N CA 1.118 54.080 53.050 -0.148 0.000 0.852 157 N CB -0.042 38.363 38.487 -0.136 0.000 1.018 157 N HN 0.014 nan 8.380 nan 0.000 0.423 158 R N 0.629 120.945 120.500 -0.307 0.000 2.094 158 R HA -0.092 4.262 4.340 0.022 0.000 0.239 158 R C 2.224 178.437 176.300 -0.144 0.000 1.137 158 R CA 1.242 57.200 56.100 -0.236 0.000 0.943 158 R CB -1.118 28.973 30.300 -0.348 0.000 0.850 158 R HN 0.450 nan 8.270 nan 0.000 0.433 159 I N 0.701 121.093 120.570 -0.297 0.000 2.151 159 I HA -0.358 3.826 4.170 0.022 0.000 0.243 159 I C 2.522 178.430 176.117 -0.348 0.000 1.080 159 I CA 1.963 63.025 61.300 -0.397 0.000 1.339 159 I CB -0.558 36.998 38.000 -0.739 0.000 1.039 159 I HN 0.249 nan 8.210 nan 0.000 0.409 160 S N 0.868 116.335 115.700 -0.388 0.000 2.382 160 S HA -0.230 4.254 4.470 0.022 0.000 0.228 160 S C 2.096 176.743 174.600 0.077 0.000 1.027 160 S CA 0.885 58.994 58.200 -0.151 0.000 0.991 160 S CB -0.885 62.339 63.200 0.040 0.000 0.823 160 S HN 0.414 nan 8.310 nan 0.000 0.469 161 F N 2.744 122.654 119.950 -0.067 0.000 2.095 161 F HA 0.021 4.561 4.527 0.022 0.000 0.298 161 F C 2.750 178.543 175.800 -0.011 0.000 1.104 161 F CA 1.858 59.841 58.000 -0.029 0.000 1.232 161 F CB -0.453 38.507 39.000 -0.066 0.000 0.987 161 F HN 0.184 nan 8.300 nan 0.000 0.475 162 R N -0.400 120.165 120.500 0.109 0.000 2.092 162 R HA -0.207 4.146 4.340 0.022 0.000 0.231 162 R C 2.218 178.524 176.300 0.010 0.000 1.119 162 R CA 1.602 57.727 56.100 0.042 0.000 0.970 162 R CB -0.394 29.964 30.300 0.096 0.000 0.864 162 R HN 0.332 nan 8.270 nan 0.000 0.440 163 M N 0.654 120.281 119.600 0.046 0.000 2.106 163 M HA -0.155 4.339 4.480 0.022 0.000 0.259 163 M C 1.650 177.930 176.300 -0.033 0.000 1.068 163 M CA 1.746 57.068 55.300 0.037 0.000 1.100 163 M CB -0.260 32.433 32.600 0.155 0.000 1.351 163 M HN 0.260 nan 8.290 nan 0.000 0.404 164 L N -0.947 120.300 121.223 0.041 0.000 2.027 164 L HA -0.172 4.182 4.340 0.022 0.000 0.206 164 L C 2.431 179.310 176.870 0.014 0.000 1.074 164 L CA 1.192 56.099 54.840 0.112 0.000 0.745 164 L CB -0.640 41.473 42.059 0.089 0.000 0.898 164 L HN 0.335 nan 8.230 nan 0.000 0.433 165 I N -0.147 120.335 120.570 -0.147 0.000 2.252 165 I HA -0.274 3.909 4.170 0.022 0.000 0.245 165 I C 2.133 178.244 176.117 -0.010 0.000 1.102 165 I CA 1.060 62.279 61.300 -0.136 0.000 1.385 165 I CB -0.399 37.447 38.000 -0.257 0.000 1.064 165 I HN 0.320 nan 8.210 nan 0.000 0.414 166 N N 0.563 119.253 118.700 -0.017 0.000 2.104 166 N HA -0.196 4.558 4.740 0.022 0.000 0.190 166 N C 1.861 177.375 175.510 0.007 0.000 1.024 166 N CA 1.141 54.191 53.050 -0.000 0.000 0.853 166 N CB -0.234 38.251 38.487 -0.003 0.000 1.008 166 N HN 0.314 nan 8.380 nan 0.000 0.424 167 Q N -0.459 119.348 119.800 0.012 0.000 2.119 167 Q HA -0.141 4.213 4.340 0.022 0.000 0.201 167 Q C 1.797 177.868 176.000 0.119 0.000 0.972 167 Q CA 1.254 57.084 55.803 0.044 0.000 0.847 167 Q CB -0.501 28.289 28.738 0.086 0.000 0.903 167 Q HN 0.606 nan 8.270 nan 0.000 0.433 168 H N 0.423 119.568 119.070 0.125 0.000 2.333 168 H HA -0.075 4.495 4.556 0.022 0.000 0.302 168 H C 2.176 177.608 175.328 0.174 0.000 1.075 168 H CA 2.444 58.645 56.048 0.257 0.000 1.348 168 H CB 0.085 30.021 29.762 0.291 0.000 1.393 168 H HN 0.355 nan 8.280 nan 0.000 0.509 169 T N -1.231 113.409 114.554 0.142 0.000 2.737 169 T HA -0.125 4.238 4.350 0.022 0.000 0.265 169 T C 2.190 176.877 174.700 -0.021 0.000 1.038 169 T CA 1.467 63.601 62.100 0.057 0.000 1.144 169 T CB -0.656 68.233 68.868 0.034 0.000 0.866 169 T HN 0.292 nan 8.240 nan 0.000 0.434 170 L N 0.257 121.454 121.223 -0.042 0.000 2.083 170 L HA 0.070 4.423 4.340 0.022 0.000 0.209 170 L C 2.855 179.622 176.870 -0.171 0.000 1.083 170 L CA 1.077 55.872 54.840 -0.075 0.000 0.752 170 L CB -0.590 41.438 42.059 -0.052 0.000 0.899 170 L HN 0.256 nan 8.230 nan 0.000 0.433 171 L N -1.596 119.435 121.223 -0.319 0.000 2.109 171 L HA -0.133 4.221 4.340 0.022 0.000 0.207 171 L C 1.764 178.160 176.870 -0.789 0.000 1.086 171 L CA 1.256 55.690 54.840 -0.676 0.000 0.760 171 L CB -0.124 41.276 42.059 -1.099 0.000 0.910 171 L HN 0.205 nan 8.230 nan 0.000 0.437 172 F N -1.884 117.988 119.950 -0.131 0.000 2.728 172 F HA 0.277 4.817 4.527 0.023 0.000 0.314 172 F C 2.073 177.824 175.800 -0.082 0.000 1.094 172 F CA -0.002 57.917 58.000 -0.134 0.000 1.217 172 F CB -0.565 38.282 39.000 -0.255 0.000 1.056 172 F HN -0.152 nan 8.300 nan 0.000 0.577 173 G N -0.086 108.751 108.800 0.062 0.000 2.776 173 G HA2 0.157 4.130 3.960 0.022 0.000 0.209 173 G HA3 0.157 4.130 3.960 0.022 0.000 0.209 173 G C 1.695 176.610 174.900 0.026 0.000 1.145 173 G CA 0.359 45.487 45.100 0.047 0.000 0.791 173 G HN 0.525 nan 8.290 nan 0.000 0.530 174 G N 0.652 109.460 108.800 0.014 0.000 2.439 174 G HA2 -0.348 3.626 3.960 0.022 0.000 0.305 174 G HA3 -0.348 3.626 3.960 0.022 0.000 0.305 174 G C 0.196 175.092 174.900 -0.007 0.000 0.966 174 G CA 0.700 45.800 45.100 0.001 0.000 0.890 174 G HN 0.645 nan 8.290 nan 0.000 0.513 175 D N 0.154 120.546 120.400 -0.013 0.000 2.455 175 D HA 0.268 4.922 4.640 0.022 0.000 0.265 175 D C 2.176 178.462 176.300 -0.022 0.000 1.284 175 D CA 1.122 55.113 54.000 -0.016 0.000 0.944 175 D CB 0.231 41.019 40.800 -0.020 0.000 1.121 175 D HN 0.426 nan 8.370 nan 0.000 0.525 176 T N 1.520 116.063 114.554 -0.018 0.000 2.684 176 T HA -0.368 3.995 4.350 0.022 0.000 0.259 176 T C 0.922 175.606 174.700 -0.028 0.000 1.086 176 T CA 1.528 63.616 62.100 -0.020 0.000 1.155 176 T CB -0.516 68.342 68.868 -0.017 0.000 0.848 176 T HN 0.547 nan 8.240 nan 0.000 0.464 177 N N 2.533 121.213 118.700 -0.033 0.000 2.699 177 N HA 0.382 5.135 4.740 0.022 0.000 0.232 177 N C -3.055 172.422 175.510 -0.055 0.000 1.027 177 N CA -1.766 51.258 53.050 -0.044 0.000 0.920 177 N CB 1.095 39.555 38.487 -0.045 0.000 1.148 177 N HN 0.265 nan 8.380 nan 0.000 0.509 178 P HA 0.003 nan 4.420 nan 0.000 0.271 178 P C 1.004 178.242 177.300 -0.102 0.000 1.233 178 P CA -0.286 62.777 63.100 -0.062 0.000 0.764 178 P CB 1.385 33.056 31.700 -0.047 0.000 0.825 179 V N 3.032 122.868 119.914 -0.129 0.000 2.252 179 V HA -0.216 3.918 4.120 0.022 0.000 0.249 179 V C 0.951 176.794 176.094 -0.419 0.000 1.056 179 V CA 1.731 63.879 62.300 -0.253 0.000 1.022 179 V CB -0.855 30.821 31.823 -0.244 0.000 0.641 179 V HN 0.610 nan 8.190 nan 0.000 0.445 180 H N -0.480 118.477 119.070 -0.189 0.000 2.691 180 H HA 0.258 4.828 4.556 0.023 0.000 0.281 180 H C -1.674 173.534 175.328 -0.200 0.000 1.121 180 H CA -1.829 54.028 56.048 -0.319 0.000 1.254 180 H CB 1.292 30.672 29.762 -0.637 0.000 1.390 180 H HN 0.291 nan 8.280 nan 0.000 0.491 181 P HA -0.066 nan 4.420 nan 0.000 0.223 181 P C 1.137 178.451 177.300 0.023 0.000 1.151 181 P CA 0.810 63.898 63.100 -0.019 0.000 0.787 181 P CB 0.673 32.351 31.700 -0.036 0.000 0.788 182 K N -2.594 117.848 120.400 0.070 0.000 2.348 182 K HA 0.109 4.443 4.320 0.022 0.000 0.194 182 K C 0.526 177.226 176.600 0.167 0.000 1.052 182 K CA 0.204 56.555 56.287 0.108 0.000 1.004 182 K CB -0.706 31.864 32.500 0.118 0.000 0.873 182 K HN 0.202 nan 8.250 nan 0.000 0.523 183 H N 0.219 119.283 119.070 -0.011 0.000 2.852 183 H HA 0.050 4.619 4.556 0.022 0.000 0.362 183 H C 0.030 175.329 175.328 -0.049 0.000 1.122 183 H CA 0.017 56.040 56.048 -0.042 0.000 1.419 183 H CB 0.380 30.112 29.762 -0.049 0.000 1.401 183 H HN -0.108 nan 8.280 nan 0.000 0.609 184 I N 2.962 123.542 120.570 0.016 0.000 2.412 184 I HA 0.203 4.386 4.170 0.022 0.000 0.279 184 I C 1.412 177.507 176.117 -0.036 0.000 1.063 184 I CA 0.489 61.775 61.300 -0.024 0.000 1.193 184 I CB -0.227 37.747 38.000 -0.043 0.000 1.370 184 I HN 0.901 nan 8.210 nan 0.000 0.479 185 G N 5.641 114.426 108.800 -0.025 0.000 2.543 185 G HA2 -0.321 3.653 3.960 0.022 0.000 0.286 185 G HA3 -0.321 3.653 3.960 0.022 0.000 0.286 185 G C 0.692 175.586 174.900 -0.009 0.000 1.153 185 G CA 0.488 45.564 45.100 -0.039 0.000 0.968 185 G HN 0.534 nan 8.290 nan 0.000 0.544 186 S N 0.047 115.704 115.700 -0.072 0.000 2.540 186 S HA 0.503 4.986 4.470 0.022 0.000 0.218 186 S C 0.965 175.455 174.600 -0.183 0.000 0.977 186 S CA 0.347 58.505 58.200 -0.070 0.000 0.918 186 S CB 0.363 63.498 63.200 -0.109 0.000 0.806 186 S HN 0.634 nan 8.310 nan 0.000 0.496 187 I N 3.139 123.569 120.570 -0.232 0.000 2.352 187 I HA 0.242 4.426 4.170 0.022 0.000 0.290 187 I C -0.374 175.477 176.117 -0.443 0.000 1.036 187 I CA -0.440 60.668 61.300 -0.319 0.000 1.336 187 I CB 0.745 38.599 38.000 -0.242 0.000 1.407 187 I HN 0.006 nan 8.210 nan 0.000 0.497 188 D N 9.882 129.954 120.400 -0.546 0.000 2.380 188 D HA 0.174 4.827 4.640 0.022 0.000 0.230 188 D C -1.432 174.707 176.300 -0.268 0.000 1.154 188 D CA -2.291 51.350 54.000 -0.599 0.000 0.859 188 D CB 1.547 42.022 40.800 -0.541 0.000 1.045 188 D HN 0.254 nan 8.370 nan 0.000 0.495 189 P HA -0.084 nan 4.420 nan 0.000 0.218 189 P C 0.687 177.942 177.300 -0.076 0.000 1.149 189 P CA 0.804 63.840 63.100 -0.108 0.000 0.817 189 P CB 0.339 31.993 31.700 -0.076 0.000 0.785 190 T N -0.351 114.161 114.554 -0.069 0.000 3.377 190 T HA 0.260 4.624 4.350 0.022 0.000 0.270 190 T C -0.487 174.194 174.700 -0.032 0.000 1.586 190 T CA -0.617 61.460 62.100 -0.038 0.000 1.487 190 T CB -1.462 67.394 68.868 -0.019 0.000 0.994 190 T HN -0.054 nan 8.240 nan 0.000 0.689 191 C N 3.692 122.969 119.300 -0.039 0.000 2.482 191 C HA 0.508 4.982 4.460 0.022 0.000 0.378 191 C C 0.731 175.721 174.990 -0.001 0.000 1.284 191 C CA -0.630 58.376 59.018 -0.020 0.000 1.826 191 C CB -1.448 26.282 27.740 -0.017 0.000 2.473 191 C HN 0.859 nan 8.230 nan 0.000 0.562 192 N N 4.063 122.771 118.700 0.013 0.000 2.415 192 N HA 0.201 4.954 4.740 0.022 0.000 0.246 192 N C 0.886 176.411 175.510 0.025 0.000 1.078 192 N CA -0.222 52.837 53.050 0.015 0.000 0.942 192 N CB 1.124 39.624 38.487 0.021 0.000 1.140 192 N HN 0.558 nan 8.380 nan 0.000 0.501 193 V N 3.232 123.154 119.914 0.014 0.000 2.332 193 V HA -0.279 3.854 4.120 0.022 0.000 0.248 193 V C 2.185 178.302 176.094 0.038 0.000 1.055 193 V CA 2.238 64.548 62.300 0.017 0.000 1.038 193 V CB -0.947 30.873 31.823 -0.006 0.000 0.651 193 V HN 0.822 nan 8.190 nan 0.000 0.450 194 A N -0.093 122.746 122.820 0.032 0.000 1.940 194 A HA -0.261 4.072 4.320 0.022 0.000 0.219 194 A C 1.981 179.599 177.584 0.056 0.000 1.176 194 A CA 2.091 54.152 52.037 0.040 0.000 0.631 194 A CB -0.583 18.431 19.000 0.022 0.000 0.814 194 A HN 0.560 nan 8.150 nan 0.000 0.446 195 D N -0.167 120.266 120.400 0.055 0.000 2.097 195 D HA -0.100 4.554 4.640 0.022 0.000 0.197 195 D C 2.037 178.401 176.300 0.107 0.000 0.984 195 D CA 1.586 55.627 54.000 0.069 0.000 0.826 195 D CB -0.598 40.236 40.800 0.058 0.000 0.973 195 D HN 0.227 nan 8.370 nan 0.000 0.460 196 V N 0.838 120.823 119.914 0.118 0.000 2.594 196 V HA -0.170 3.964 4.120 0.022 0.000 0.253 196 V C 2.549 178.759 176.094 0.194 0.000 1.069 196 V CA 0.829 63.236 62.300 0.178 0.000 1.082 196 V CB -0.396 31.524 31.823 0.161 0.000 0.680 196 V HN 0.046 nan 8.190 nan 0.000 0.469 197 V N -0.094 119.919 119.914 0.164 0.000 2.323 197 V HA -0.206 3.927 4.120 0.022 0.000 0.244 197 V C 2.429 178.645 176.094 0.204 0.000 1.041 197 V CA 1.858 64.299 62.300 0.235 0.000 1.025 197 V CB -0.600 31.344 31.823 0.202 0.000 0.656 197 V HN 0.529 nan 8.190 nan 0.000 0.451 198 K N -0.155 120.318 120.400 0.122 0.000 2.097 198 K HA -0.176 4.157 4.320 0.022 0.000 0.206 198 K C 1.851 178.529 176.600 0.130 0.000 1.049 198 K CA 1.606 57.943 56.287 0.083 0.000 0.933 198 K CB -0.277 32.258 32.500 0.058 0.000 0.717 198 K HN 0.462 nan 8.250 nan 0.000 0.442 199 D N 0.900 121.402 120.400 0.170 0.000 2.091 199 D HA -0.085 4.568 4.640 0.022 0.000 0.199 199 D C 1.992 178.461 176.300 0.283 0.000 0.980 199 D CA 1.262 55.404 54.000 0.238 0.000 0.831 199 D CB -0.301 40.681 40.800 0.304 0.000 0.987 199 D HN 0.134 nan 8.370 nan 0.000 0.460 200 A N 0.512 123.434 122.820 0.170 0.000 1.927 200 A HA -0.273 4.061 4.320 0.022 0.000 0.220 200 A C 2.228 179.794 177.584 -0.031 0.000 1.185 200 A CA 1.823 53.715 52.037 -0.242 0.000 0.639 200 A CB -1.185 17.696 19.000 -0.198 0.000 0.820 200 A HN 0.401 nan 8.150 nan 0.000 0.451 201 Y N 0.390 120.491 120.300 -0.333 0.000 2.133 201 Y HA -0.164 4.399 4.550 0.021 0.000 0.287 201 Y C 2.398 178.123 175.900 -0.291 0.000 1.134 201 Y CA 2.035 59.689 58.100 -0.742 0.000 1.133 201 Y CB -0.249 37.535 38.460 -1.126 0.000 0.987 201 Y HN 0.314 nan 8.280 nan 0.000 0.502 202 E N -0.228 119.879 120.200 -0.156 0.000 2.108 202 E HA -0.288 4.076 4.350 0.022 0.000 0.203 202 E C 2.294 178.787 176.600 -0.178 0.000 1.022 202 E CA 2.278 58.590 56.400 -0.147 0.000 0.823 202 E CB -0.865 28.850 29.700 0.025 0.000 0.744 202 E HN 0.655 nan 8.360 nan 0.000 0.456 203 T N -1.184 113.348 114.554 -0.037 0.000 2.942 203 T HA 0.110 4.473 4.350 0.022 0.000 0.265 203 T C 1.959 176.706 174.700 0.079 0.000 1.062 203 T CA 1.272 63.389 62.100 0.029 0.000 1.139 203 T CB -0.005 68.938 68.868 0.125 0.000 0.883 203 T HN 0.127 nan 8.240 nan 0.000 0.468 204 A N 1.246 124.120 122.820 0.091 0.000 2.014 204 A HA 0.122 4.456 4.320 0.022 0.000 0.218 204 A C 2.374 179.850 177.584 -0.181 0.000 1.163 204 A CA 1.504 53.561 52.037 0.033 0.000 0.652 204 A CB -0.615 18.254 19.000 -0.219 0.000 0.808 204 A HN 0.606 nan 8.150 nan 0.000 0.449 205 K N -0.600 119.565 120.400 -0.392 0.000 2.031 205 K HA -0.076 4.257 4.320 0.022 0.000 0.205 205 K C 2.113 178.606 176.600 -0.177 0.000 1.049 205 K CA 1.379 57.428 56.287 -0.397 0.000 0.939 205 K CB -0.266 31.837 32.500 -0.662 0.000 0.717 205 K HN 0.475 nan 8.250 nan 0.000 0.438 206 M N 1.180 120.695 119.600 -0.141 0.000 2.108 206 M HA -0.200 4.294 4.480 0.022 0.000 0.261 206 M C 1.787 178.062 176.300 -0.042 0.000 1.066 206 M CA 1.509 56.762 55.300 -0.078 0.000 1.107 206 M CB -0.142 32.417 32.600 -0.068 0.000 1.356 206 M HN 0.234 nan 8.290 nan 0.000 0.406 207 L N -0.653 120.551 121.223 -0.032 0.000 2.027 207 L HA -0.277 4.076 4.340 0.022 0.000 0.206 207 L C 2.790 179.745 176.870 0.141 0.000 1.074 207 L CA 1.372 56.230 54.840 0.031 0.000 0.745 207 L CB -1.007 41.002 42.059 -0.084 0.000 0.898 207 L HN 0.522 nan 8.230 nan 0.000 0.433 208 C N 0.738 120.086 119.300 0.081 0.000 2.388 208 C HA -0.253 4.220 4.460 0.022 0.000 0.277 208 C C 2.866 177.945 174.990 0.148 0.000 1.210 208 C CA 1.742 60.866 59.018 0.176 0.000 1.743 208 C CB -0.613 27.175 27.740 0.079 0.000 2.047 208 C HN 0.684 nan 8.230 nan 0.000 0.458 209 E N 0.026 120.250 120.200 0.040 0.000 2.113 209 E HA -0.305 4.058 4.350 0.022 0.000 0.210 209 E C 2.040 178.628 176.600 -0.020 0.000 1.040 209 E CA 2.398 58.800 56.400 0.003 0.000 0.847 209 E CB -0.437 29.244 29.700 -0.032 0.000 0.755 209 E HN 0.673 nan 8.360 nan 0.000 0.459 210 Q N -1.125 118.638 119.800 -0.061 0.000 2.123 210 Q HA -0.108 4.245 4.340 0.022 0.000 0.199 210 Q C 1.860 177.635 176.000 -0.374 0.000 0.966 210 Q CA 1.457 57.124 55.803 -0.228 0.000 0.845 210 Q CB -0.161 28.384 28.738 -0.322 0.000 0.907 210 Q HN 0.557 nan 8.270 nan 0.000 0.439 211 Y N -2.254 117.983 120.300 -0.106 0.000 2.478 211 Y HA 0.020 4.583 4.550 0.022 0.000 0.261 211 Y C 0.814 176.520 175.900 -0.323 0.000 1.127 211 Y CA 0.297 58.257 58.100 -0.234 0.000 1.288 211 Y CB 0.554 38.806 38.460 -0.347 0.000 1.084 211 Y HN 0.055 nan 8.280 nan 0.000 0.530 212 Y N -2.100 118.247 120.300 0.079 0.000 2.448 212 Y HA 0.278 4.843 4.550 0.025 0.000 0.257 212 Y C 0.895 176.783 175.900 -0.021 0.000 1.089 212 Y CA -0.852 57.262 58.100 0.023 0.000 1.245 212 Y CB 0.381 38.830 38.460 -0.019 0.000 1.282 212 Y HN -0.130 nan 8.280 nan 0.000 0.529 213 L N -0.678 120.605 121.223 0.099 0.000 4.625 213 L HA -0.255 4.098 4.340 0.022 0.000 0.428 213 L C -0.511 176.374 176.870 0.025 0.000 1.129 213 L CA 0.277 55.140 54.840 0.040 0.000 0.978 213 L CB -2.057 40.025 42.059 0.039 0.000 2.043 213 L HN 0.032 nan 8.230 nan 0.000 0.847 214 V N -1.189 118.729 119.914 0.007 0.000 3.114 214 V HA 0.966 5.099 4.120 0.022 0.000 0.308 214 V C -0.787 175.191 176.094 -0.193 0.000 1.168 214 V CA 0.071 62.295 62.300 -0.126 0.000 1.015 214 V CB 2.260 33.928 31.823 -0.258 0.000 1.050 214 V HN 0.245 nan 8.190 nan 0.000 0.433 215 A N 4.125 126.799 122.820 -0.243 0.000 2.565 215 A HA 0.809 5.142 4.320 0.022 0.000 0.298 215 A C -3.278 174.261 177.584 -0.074 0.000 1.062 215 A CA -0.998 50.936 52.037 -0.172 0.000 0.723 215 A CB 1.744 20.695 19.000 -0.082 0.000 1.282 215 A HN 0.576 nan 8.150 nan 0.000 0.400 216 P HA 0.293 nan 4.420 nan 0.000 0.276 216 P C -0.048 177.346 177.300 0.157 0.000 1.235 216 P CA 0.073 63.233 63.100 0.100 0.000 0.772 216 P CB 0.642 32.408 31.700 0.109 0.000 0.871 217 E N 1.158 121.418 120.200 0.101 0.000 2.428 217 E HA 0.121 4.484 4.350 0.022 0.000 0.257 217 E C -0.212 176.340 176.600 -0.080 0.000 1.197 217 E CA -0.259 56.176 56.400 0.059 0.000 0.974 217 E CB 0.412 30.116 29.700 0.007 0.000 0.976 217 E HN 0.240 nan 8.360 nan 0.000 0.463 218 L N 0.452 121.465 121.223 -0.349 0.000 2.334 218 L HA 0.331 4.685 4.340 0.022 0.000 0.272 218 L C -0.807 175.896 176.870 -0.279 0.000 1.020 218 L CA -0.097 54.399 54.840 -0.573 0.000 0.812 218 L CB 1.554 42.796 42.059 -1.362 0.000 1.264 218 L HN 0.416 nan 8.230 nan 0.000 0.439 219 E N 2.833 122.928 120.200 -0.175 0.000 2.263 219 E HA 0.582 4.945 4.350 0.022 0.000 0.268 219 E C -1.696 174.871 176.600 -0.056 0.000 0.884 219 E CA -0.680 55.664 56.400 -0.092 0.000 0.766 219 E CB 2.473 32.142 29.700 -0.051 0.000 1.196 219 E HN 0.419 nan 8.360 nan 0.000 0.416 220 V N 3.116 123.003 119.914 -0.044 0.000 2.656 220 V HA 0.399 4.532 4.120 0.022 0.000 0.307 220 V C -0.578 175.517 176.094 0.001 0.000 1.051 220 V CA -0.817 61.475 62.300 -0.013 0.000 0.893 220 V CB 2.021 33.836 31.823 -0.013 0.000 0.999 220 V HN 0.579 nan 8.190 nan 0.000 0.426 221 E N 3.105 123.315 120.200 0.017 0.000 2.256 221 E HA 0.527 4.890 4.350 0.022 0.000 0.268 221 E C -1.097 175.533 176.600 0.050 0.000 0.877 221 E CA -0.563 55.857 56.400 0.034 0.000 0.757 221 E CB 2.999 32.724 29.700 0.041 0.000 1.183 221 E HN 0.679 nan 8.360 nan 0.000 0.418 222 E N 1.606 121.838 120.200 0.052 0.000 2.207 222 E HA 0.512 4.876 4.350 0.022 0.000 0.270 222 E C -1.120 175.540 176.600 0.101 0.000 0.927 222 E CA -0.817 55.616 56.400 0.054 0.000 0.799 222 E CB 2.126 31.829 29.700 0.004 0.000 1.172 222 E HN 0.260 nan 8.360 nan 0.000 0.404 223 F N 3.015 122.962 119.950 -0.005 0.000 2.745 223 F HA 0.254 4.797 4.527 0.026 0.000 0.343 223 F C -0.946 174.854 175.800 -0.000 0.000 1.196 223 F CA -0.824 57.174 58.000 -0.003 0.000 1.021 223 F CB 0.970 39.968 39.000 -0.003 0.000 1.297 223 F HN 0.237 nan 8.300 nan 0.000 0.486 224 N N 4.572 122.949 118.700 -0.538 0.000 2.500 224 N HA 0.389 5.142 4.740 0.022 0.000 0.236 224 N C 0.609 175.888 175.510 -0.384 0.000 1.022 224 N CA 0.458 53.331 53.050 -0.295 0.000 0.935 224 N CB 1.563 39.919 38.487 -0.218 0.000 1.147 224 N HN 0.751 nan 8.380 nan 0.000 0.512 225 A N 4.280 127.095 122.820 -0.009 0.000 1.858 225 A HA -0.158 4.175 4.320 0.022 0.000 0.216 225 A C 2.061 179.663 177.584 0.030 0.000 1.190 225 A CA 1.414 53.553 52.037 0.171 0.000 0.617 225 A CB -0.426 18.747 19.000 0.289 0.000 0.827 225 A HN 0.658 nan 8.150 nan 0.000 0.443 226 K N -0.549 119.861 120.400 0.016 0.000 2.032 226 K HA -0.146 4.187 4.320 0.022 0.000 0.218 226 K C 0.586 177.169 176.600 -0.027 0.000 1.054 226 K CA 1.827 58.114 56.287 0.001 0.000 0.941 226 K CB -0.281 32.217 32.500 -0.003 0.000 0.720 226 K HN 0.534 nan 8.250 nan 0.000 0.449 227 A N -0.957 121.823 122.820 -0.068 0.000 3.156 227 A HA 0.375 4.708 4.320 0.022 0.000 0.311 227 A C -2.277 175.223 177.584 -0.140 0.000 1.129 227 A CA -1.047 50.943 52.037 -0.079 0.000 0.809 227 A CB 0.816 19.781 19.000 -0.057 0.000 1.257 227 A HN 0.054 nan 8.150 nan 0.000 0.491 228 P HA -0.228 nan 4.420 nan 0.000 0.222 228 P C 0.418 177.572 177.300 -0.245 0.000 1.144 228 P CA 1.992 64.908 63.100 -0.307 0.000 0.808 228 P CB 0.304 31.891 31.700 -0.188 0.000 0.748 229 D N -3.806 116.499 120.400 -0.159 0.000 2.345 229 D HA 0.029 4.682 4.640 0.022 0.000 0.290 229 D C 0.459 176.705 176.300 -0.089 0.000 1.107 229 D CA -0.136 53.793 54.000 -0.118 0.000 0.836 229 D CB 0.285 41.037 40.800 -0.080 0.000 1.406 229 D HN 0.115 nan 8.370 nan 0.000 0.532 230 K N 3.462 123.812 120.400 -0.082 0.000 2.412 230 K HA 0.117 4.451 4.320 0.022 0.000 0.284 230 K C -2.338 174.224 176.600 -0.062 0.000 1.046 230 K CA -1.081 55.170 56.287 -0.060 0.000 0.999 230 K CB 0.886 33.356 32.500 -0.051 0.000 0.941 230 K HN -0.109 nan 8.250 nan 0.000 0.474 231 P HA -0.090 nan 4.420 nan 0.000 0.267 231 P C -0.331 176.948 177.300 -0.035 0.000 1.201 231 P CA 0.372 63.449 63.100 -0.039 0.000 0.775 231 P CB 0.447 32.133 31.700 -0.024 0.000 0.854 232 I N 2.487 123.039 120.570 -0.031 0.000 2.406 232 I HA 0.052 4.236 4.170 0.022 0.000 0.293 232 I C 1.075 177.183 176.117 -0.016 0.000 1.101 232 I CA 0.404 61.690 61.300 -0.023 0.000 1.334 232 I CB -0.320 37.671 38.000 -0.016 0.000 1.421 232 I HN 0.232 nan 8.210 nan 0.000 0.513 233 Q N 4.984 124.774 119.800 -0.017 0.000 2.359 233 Q HA 0.811 5.164 4.340 0.022 0.000 0.275 233 Q C -1.069 174.921 176.000 -0.016 0.000 1.082 233 Q CA -0.801 54.993 55.803 -0.015 0.000 0.849 233 Q CB 3.530 32.259 28.738 -0.015 0.000 1.377 233 Q HN 0.460 nan 8.270 nan 0.000 0.452 234 V N 0.213 120.118 119.914 -0.016 0.000 3.232 234 V HA 0.397 4.531 4.120 0.022 0.000 0.303 234 V C -1.640 174.450 176.094 -0.007 0.000 1.311 234 V CA -0.762 61.531 62.300 -0.011 0.000 1.061 234 V CB 2.785 34.597 31.823 -0.018 0.000 1.085 234 V HN 0.554 nan 8.190 nan 0.000 0.447 235 V N 4.165 124.076 119.914 -0.005 0.000 2.334 235 V HA 0.563 4.696 4.120 0.022 0.000 0.267 235 V C -0.688 175.419 176.094 0.021 0.000 1.040 235 V CA -0.073 62.205 62.300 -0.037 0.000 0.866 235 V CB 0.328 32.108 31.823 -0.072 0.000 1.019 235 V HN 0.754 nan 8.190 nan 0.000 0.468 236 Y N 2.704 122.881 120.300 -0.205 0.000 2.725 236 Y HA 0.523 5.088 4.550 0.025 0.000 0.333 236 Y C -0.545 175.208 175.900 -0.246 0.000 1.242 236 Y CA -0.928 57.038 58.100 -0.225 0.000 1.059 236 Y CB 1.985 40.373 38.460 -0.119 0.000 1.306 236 Y HN 0.193 nan 8.280 nan 0.000 0.454 237 V N 5.606 125.193 119.914 -0.544 0.000 2.356 237 V HA 0.155 4.288 4.120 0.022 0.000 0.258 237 V C -1.910 174.151 176.094 -0.056 0.000 1.065 237 V CA -1.222 60.833 62.300 -0.408 0.000 0.935 237 V CB 0.780 32.134 31.823 -0.782 0.000 1.061 237 V HN 0.686 nan 8.190 nan 0.000 0.484 238 P HA -0.252 nan 4.420 nan 0.000 0.217 238 P C 1.950 179.325 177.300 0.125 0.000 1.162 238 P CA 2.179 65.324 63.100 0.075 0.000 0.901 238 P CB 0.121 31.824 31.700 0.006 0.000 0.793 239 S N -1.986 113.750 115.700 0.060 0.000 2.368 239 S HA -0.260 4.223 4.470 0.022 0.000 0.225 239 S C 1.862 176.590 174.600 0.214 0.000 1.030 239 S CA 1.302 59.539 58.200 0.063 0.000 0.999 239 S CB -1.871 61.374 63.200 0.075 0.000 0.844 239 S HN 0.323 nan 8.310 nan 0.000 0.459 240 H N 0.830 119.955 119.070 0.091 0.000 2.265 240 H HA -0.074 4.495 4.556 0.022 0.000 0.295 240 H C 2.319 177.751 175.328 0.173 0.000 1.084 240 H CA 1.425 57.481 56.048 0.012 0.000 1.261 240 H CB -0.304 29.552 29.762 0.156 0.000 1.360 240 H HN 0.286 nan 8.280 nan 0.000 0.487 241 L N 0.782 122.288 121.223 0.471 0.000 1.990 241 L HA -0.220 4.133 4.340 0.022 0.000 0.213 241 L C 2.358 179.362 176.870 0.223 0.000 1.072 241 L CA 1.567 56.591 54.840 0.306 0.000 0.755 241 L CB -0.945 41.246 42.059 0.220 0.000 0.889 241 L HN 0.191 nan 8.230 nan 0.000 0.432 242 F N -0.455 119.529 119.950 0.056 0.000 2.115 242 F HA -0.343 4.200 4.527 0.027 0.000 0.300 242 F C 2.510 178.322 175.800 0.020 0.000 1.092 242 F CA 2.166 60.160 58.000 -0.009 0.000 1.245 242 F CB -0.374 38.525 39.000 -0.168 0.000 0.995 242 F HN 0.316 nan 8.300 nan 0.000 0.481 243 H N -0.150 119.090 119.070 0.284 0.000 2.389 243 H HA -0.079 4.490 4.556 0.021 0.000 0.299 243 H C 2.290 177.717 175.328 0.164 0.000 1.081 243 H CA 1.888 58.044 56.048 0.180 0.000 1.345 243 H CB -0.485 29.352 29.762 0.125 0.000 1.393 243 H HN 0.388 nan 8.280 nan 0.000 0.520 244 M N -0.190 119.576 119.600 0.277 0.000 2.132 244 M HA -0.109 4.384 4.480 0.022 0.000 0.263 244 M C 2.442 178.799 176.300 0.095 0.000 1.065 244 M CA 1.193 56.625 55.300 0.219 0.000 1.122 244 M CB -0.219 32.508 32.600 0.212 0.000 1.365 244 M HN 0.108 nan 8.290 nan 0.000 0.411 245 L N -0.776 120.468 121.223 0.034 0.000 1.994 245 L HA -0.219 4.135 4.340 0.022 0.000 0.208 245 L C 2.560 179.442 176.870 0.020 0.000 1.071 245 L CA 1.365 56.181 54.840 -0.039 0.000 0.745 245 L CB -0.725 41.346 42.059 0.020 0.000 0.892 245 L HN 0.204 nan 8.230 nan 0.000 0.431 246 F N 1.487 121.323 119.950 -0.190 0.000 2.065 246 F HA -0.328 4.216 4.527 0.027 0.000 0.298 246 F C 2.522 178.328 175.800 0.011 0.000 1.112 246 F CA 2.193 60.104 58.000 -0.149 0.000 1.212 246 F CB -0.315 38.486 39.000 -0.332 0.000 0.975 246 F HN 0.055 nan 8.300 nan 0.000 0.476 247 E N 0.804 121.007 120.200 0.005 0.000 2.068 247 E HA -0.256 4.108 4.350 0.022 0.000 0.207 247 E C 2.196 178.704 176.600 -0.153 0.000 1.032 247 E CA 2.521 58.887 56.400 -0.057 0.000 0.839 247 E CB -0.851 28.920 29.700 0.119 0.000 0.758 247 E HN 0.564 nan 8.360 nan 0.000 0.457 248 L N -0.787 120.364 121.223 -0.121 0.000 1.989 248 L HA -0.182 4.171 4.340 0.022 0.000 0.211 248 L C 2.547 179.307 176.870 -0.183 0.000 1.071 248 L CA 1.449 56.186 54.840 -0.172 0.000 0.749 248 L CB -0.690 41.222 42.059 -0.244 0.000 0.890 248 L HN 0.135 nan 8.230 nan 0.000 0.431 249 F N 0.590 120.453 119.950 -0.146 0.000 2.126 249 F HA -0.218 4.325 4.527 0.026 0.000 0.299 249 F C 2.697 178.371 175.800 -0.211 0.000 1.096 249 F CA 1.395 59.321 58.000 -0.123 0.000 1.255 249 F CB -0.557 38.390 39.000 -0.088 0.000 0.997 249 F HN 0.012 nan 8.300 nan 0.000 0.479 250 K N 0.437 120.707 120.400 -0.216 0.000 2.020 250 K HA -0.221 4.112 4.320 0.022 0.000 0.212 250 K C 1.911 178.443 176.600 -0.113 0.000 1.050 250 K CA 1.773 57.876 56.287 -0.305 0.000 0.929 250 K CB -0.346 31.801 32.500 -0.589 0.000 0.714 250 K HN 0.245 nan 8.250 nan 0.000 0.443 251 N N 0.649 119.288 118.700 -0.101 0.000 2.120 251 N HA -0.130 4.624 4.740 0.022 0.000 0.188 251 N C 1.896 177.397 175.510 -0.016 0.000 1.024 251 N CA 1.820 54.839 53.050 -0.053 0.000 0.852 251 N CB -0.347 38.098 38.487 -0.070 0.000 1.003 251 N HN 0.314 nan 8.380 nan 0.000 0.424 252 S N 0.602 116.302 115.700 0.000 0.000 2.406 252 S HA 0.023 4.507 4.470 0.022 0.000 0.228 252 S C 2.055 176.694 174.600 0.065 0.000 1.020 252 S CA 0.634 58.858 58.200 0.040 0.000 0.965 252 S CB -0.203 63.031 63.200 0.056 0.000 0.798 252 S HN 0.208 nan 8.310 nan 0.000 0.488 253 M N 1.022 120.660 119.600 0.065 0.000 2.200 253 M HA 0.050 4.544 4.480 0.022 0.000 0.265 253 M C 2.630 178.916 176.300 -0.023 0.000 1.066 253 M CA 1.001 56.323 55.300 0.037 0.000 1.127 253 M CB -0.218 32.396 32.600 0.023 0.000 1.379 253 M HN 0.318 nan 8.290 nan 0.000 0.420 254 R N 0.811 121.310 120.500 -0.001 0.000 2.070 254 R HA -0.159 4.194 4.340 0.022 0.000 0.232 254 R C 2.130 178.404 176.300 -0.043 0.000 1.138 254 R CA 1.956 58.051 56.100 -0.008 0.000 0.936 254 R CB -0.452 29.886 30.300 0.063 0.000 0.839 254 R HN 0.329 nan 8.270 nan 0.000 0.429 255 A N 0.275 123.097 122.820 0.004 0.000 1.917 255 A HA -0.183 4.150 4.320 0.022 0.000 0.219 255 A C 2.249 179.868 177.584 0.058 0.000 1.182 255 A CA 2.272 54.322 52.037 0.021 0.000 0.633 255 A CB -1.024 17.992 19.000 0.027 0.000 0.819 255 A HN 0.556 nan 8.150 nan 0.000 0.448 256 T N -0.557 114.055 114.554 0.098 0.000 2.643 256 T HA -0.120 4.244 4.350 0.022 0.000 0.264 256 T C 1.902 176.798 174.700 0.328 0.000 1.045 256 T CA 1.570 63.816 62.100 0.242 0.000 1.155 256 T CB -0.558 68.428 68.868 0.196 0.000 0.863 256 T HN 0.142 nan 8.240 nan 0.000 0.420 257 V N 1.315 121.289 119.914 0.101 0.000 2.252 257 V HA -0.221 3.913 4.120 0.022 0.000 0.249 257 V C 2.537 178.670 176.094 0.066 0.000 1.056 257 V CA 1.920 64.228 62.300 0.014 0.000 1.022 257 V CB -0.592 30.870 31.823 -0.601 0.000 0.641 257 V HN 0.524 nan 8.190 nan 0.000 0.445 258 E N -0.865 119.292 120.200 -0.071 0.000 2.171 258 E HA -0.265 4.098 4.350 0.022 0.000 0.197 258 E C 1.976 178.571 176.600 -0.008 0.000 0.997 258 E CA 1.399 57.781 56.400 -0.030 0.000 0.810 258 E CB -0.080 29.607 29.700 -0.023 0.000 0.738 258 E HN 0.429 nan 8.360 nan 0.000 0.467 259 L N -1.084 120.127 121.223 -0.020 0.000 2.168 259 L HA -0.027 4.327 4.340 0.022 0.000 0.203 259 L C 1.228 177.902 176.870 -0.327 0.000 1.078 259 L CA 1.384 56.105 54.840 -0.199 0.000 0.780 259 L CB -0.057 41.809 42.059 -0.321 0.000 0.939 259 L HN 0.110 nan 8.230 nan 0.000 0.451 260 Y N -0.417 119.898 120.300 0.024 0.000 2.490 260 Y HA 0.049 4.607 4.550 0.013 0.000 0.281 260 Y C 2.281 178.135 175.900 -0.076 0.000 1.174 260 Y CA 0.408 58.454 58.100 -0.090 0.000 1.295 260 Y CB -0.280 38.023 38.460 -0.263 0.000 1.062 260 Y HN 0.337 nan 8.280 nan 0.000 0.522 261 E N 0.930 121.223 120.200 0.155 0.000 2.077 261 E HA -0.215 4.149 4.350 0.022 0.000 0.193 261 E C 1.306 177.954 176.600 0.080 0.000 0.989 261 E CA 1.586 58.089 56.400 0.172 0.000 0.800 261 E CB 0.037 29.815 29.700 0.130 0.000 0.746 261 E HN 0.621 nan 8.360 nan 0.000 0.452 262 D N -0.662 119.751 120.400 0.022 0.000 2.349 262 D HA -0.021 4.633 4.640 0.022 0.000 0.214 262 D C 0.861 177.153 176.300 -0.012 0.000 1.063 262 D CA -0.144 53.860 54.000 0.007 0.000 0.847 262 D CB 0.138 40.936 40.800 -0.003 0.000 0.933 262 D HN -0.042 nan 8.370 nan 0.000 0.513 263 R N 0.863 121.347 120.500 -0.027 0.000 2.696 263 R HA 0.357 4.711 4.340 0.022 0.000 0.218 263 R C 0.578 176.868 176.300 -0.015 0.000 1.202 263 R CA -0.304 55.783 56.100 -0.021 0.000 1.043 263 R CB -0.024 30.274 30.300 -0.003 0.000 1.292 263 R HN 0.003 nan 8.270 nan 0.000 0.521 264 K N 0.162 120.553 120.400 -0.016 0.000 2.788 264 K HA 0.132 4.465 4.320 0.022 0.000 0.190 264 K C -0.529 176.043 176.600 -0.047 0.000 1.143 264 K CA 0.128 56.398 56.287 -0.029 0.000 1.099 264 K CB 0.458 32.951 32.500 -0.012 0.000 0.767 264 K HN 0.385 nan 8.250 nan 0.000 0.466 265 E N -0.219 119.940 120.200 -0.068 0.000 2.501 265 E HA 0.255 4.619 4.350 0.022 0.000 0.200 265 E C 0.714 177.200 176.600 -0.191 0.000 1.016 265 E CA 0.149 56.494 56.400 -0.091 0.000 0.921 265 E CB 1.100 30.776 29.700 -0.039 0.000 1.034 265 E HN 0.464 nan 8.360 nan 0.000 0.468 266 G N 1.050 109.682 108.800 -0.281 0.000 2.512 266 G HA2 -0.288 3.685 3.960 0.022 0.000 0.240 266 G HA3 -0.288 3.685 3.960 0.022 0.000 0.240 266 G C -1.019 173.396 174.900 -0.809 0.000 1.246 266 G CA -0.534 44.355 45.100 -0.351 0.000 0.919 266 G HN 0.187 nan 8.290 nan 0.000 0.577 267 Y N 0.796 121.019 120.300 -0.128 0.000 2.346 267 Y HA 0.549 5.111 4.550 0.019 0.000 0.332 267 Y C -1.959 173.784 175.900 -0.262 0.000 0.985 267 Y CA -1.442 56.529 58.100 -0.215 0.000 1.112 267 Y CB 2.103 40.509 38.460 -0.090 0.000 1.170 267 Y HN 0.436 nan 8.280 nan 0.000 0.447 268 P HA 0.116 nan 4.420 nan 0.000 0.265 268 P C -0.398 176.854 177.300 -0.079 0.000 1.193 268 P CA 0.050 62.993 63.100 -0.262 0.000 0.765 268 P CB 0.672 32.135 31.700 -0.395 0.000 0.823 269 A N 3.111 125.903 122.820 -0.046 0.000 2.406 269 A HA 0.243 4.576 4.320 0.022 0.000 0.243 269 A C -0.113 177.483 177.584 0.020 0.000 1.082 269 A CA -0.216 51.818 52.037 -0.005 0.000 0.786 269 A CB 0.151 19.136 19.000 -0.025 0.000 1.029 269 A HN 0.389 nan 8.150 nan 0.000 0.495 270 V N 2.993 122.939 119.914 0.054 0.000 2.333 270 V HA 0.190 4.323 4.120 0.022 0.000 0.274 270 V C 0.285 176.426 176.094 0.077 0.000 1.028 270 V CA -0.337 62.026 62.300 0.105 0.000 0.851 270 V CB 0.697 32.665 31.823 0.242 0.000 1.000 270 V HN 0.844 nan 8.190 nan 0.000 0.456 271 K N 2.968 123.396 120.400 0.047 0.000 2.174 271 K HA 0.602 4.935 4.320 0.022 0.000 0.275 271 K C -0.174 176.445 176.600 0.032 0.000 1.015 271 K CA -0.318 55.984 56.287 0.025 0.000 0.933 271 K CB 1.384 33.887 32.500 0.005 0.000 1.025 271 K HN 0.606 nan 8.250 nan 0.000 0.463 272 T N 2.427 117.001 114.554 0.033 0.000 2.863 272 T HA 0.460 4.823 4.350 0.022 0.000 0.285 272 T C -1.478 173.228 174.700 0.010 0.000 1.009 272 T CA -0.688 61.427 62.100 0.024 0.000 0.989 272 T CB 1.069 69.996 68.868 0.098 0.000 1.004 272 T HN 0.273 nan 8.240 nan 0.000 0.455 273 L N 3.908 125.127 121.223 -0.007 0.000 2.441 273 L HA 0.716 5.069 4.340 0.022 0.000 0.270 273 L C -1.401 175.471 176.870 0.004 0.000 0.973 273 L CA -0.584 54.259 54.840 0.006 0.000 0.842 273 L CB 1.520 43.579 42.059 -0.000 0.000 1.239 273 L HN 0.452 nan 8.230 nan 0.000 0.406 274 V N 3.511 123.440 119.914 0.026 0.000 2.435 274 V HA 0.818 4.951 4.120 0.022 0.000 0.290 274 V C 0.141 176.271 176.094 0.061 0.000 1.030 274 V CA -0.094 62.221 62.300 0.024 0.000 0.881 274 V CB 1.740 33.575 31.823 0.020 0.000 0.983 274 V HN 0.897 nan 8.190 nan 0.000 0.445 275 T N 2.621 117.213 114.554 0.064 0.000 2.909 275 T HA 0.741 5.104 4.350 0.022 0.000 0.299 275 T C -1.263 173.492 174.700 0.093 0.000 1.073 275 T CA -0.724 61.447 62.100 0.118 0.000 0.999 275 T CB 1.869 70.820 68.868 0.139 0.000 1.098 275 T HN 0.449 nan 8.240 nan 0.000 0.477 276 L N 2.466 123.751 121.223 0.103 0.000 2.343 276 L HA 0.847 5.200 4.340 0.022 0.000 0.278 276 L C 0.124 177.050 176.870 0.093 0.000 0.996 276 L CA -0.063 54.819 54.840 0.071 0.000 0.831 276 L CB 1.087 43.163 42.059 0.028 0.000 1.232 276 L HN 1.123 nan 8.230 nan 0.000 0.413 277 G N 2.987 111.840 108.800 0.088 0.000 2.938 277 G HA2 0.253 4.226 3.960 0.022 0.000 0.258 277 G HA3 0.253 4.226 3.960 0.022 0.000 0.258 277 G C 0.273 175.210 174.900 0.062 0.000 1.356 277 G CA -0.203 44.950 45.100 0.087 0.000 1.052 277 G HN 0.692 nan 8.290 nan 0.000 0.550 278 K N -0.406 120.027 120.400 0.055 0.000 2.063 278 K HA -0.143 4.191 4.320 0.022 0.000 0.208 278 K C 1.819 178.443 176.600 0.041 0.000 1.048 278 K CA 2.330 58.643 56.287 0.043 0.000 0.928 278 K CB -0.047 32.476 32.500 0.038 0.000 0.713 278 K HN 0.683 nan 8.250 nan 0.000 0.442 279 E N -1.451 118.776 120.200 0.046 0.000 2.676 279 E HA 0.123 4.487 4.350 0.022 0.000 0.225 279 E C -0.761 175.874 176.600 0.058 0.000 0.944 279 E CA -0.409 56.020 56.400 0.047 0.000 1.156 279 E CB 0.528 30.254 29.700 0.043 0.000 1.117 279 E HN 0.003 nan 8.360 nan 0.000 0.523 280 D N 1.421 121.862 120.400 0.069 0.000 2.375 280 D HA 0.360 5.014 4.640 0.022 0.000 0.247 280 D C -1.491 174.870 176.300 0.102 0.000 1.061 280 D CA -0.532 53.529 54.000 0.101 0.000 0.834 280 D CB 2.274 43.150 40.800 0.127 0.000 1.247 280 D HN 0.132 nan 8.370 nan 0.000 0.489 281 L N 1.872 123.155 121.223 0.099 0.000 2.287 281 L HA 0.520 4.873 4.340 0.022 0.000 0.287 281 L C -0.891 176.026 176.870 0.078 0.000 1.022 281 L CA -0.017 54.859 54.840 0.061 0.000 0.814 281 L CB 0.834 42.898 42.059 0.008 0.000 1.217 281 L HN 0.213 nan 8.230 nan 0.000 0.420 282 S N 5.871 121.607 115.700 0.060 0.000 2.513 282 S HA 0.712 5.195 4.470 0.022 0.000 0.299 282 S C -0.640 173.923 174.600 -0.061 0.000 1.087 282 S CA -0.509 57.688 58.200 -0.005 0.000 1.012 282 S CB 1.642 64.873 63.200 0.050 0.000 1.044 282 S HN 0.490 nan 8.310 nan 0.000 0.485 283 I N 2.179 122.667 120.570 -0.137 0.000 2.499 283 I HA 0.480 4.663 4.170 0.022 0.000 0.288 283 I C -0.481 175.543 176.117 -0.155 0.000 1.048 283 I CA -0.537 60.695 61.300 -0.113 0.000 1.062 283 I CB 1.984 39.925 38.000 -0.099 0.000 1.238 283 I HN 0.397 nan 8.210 nan 0.000 0.426 284 K N 7.098 127.427 120.400 -0.119 0.000 2.345 284 K HA 0.675 5.009 4.320 0.022 0.000 0.255 284 K C -1.505 175.024 176.600 -0.119 0.000 0.934 284 K CA -0.541 55.673 56.287 -0.121 0.000 0.801 284 K CB 1.861 34.306 32.500 -0.092 0.000 1.137 284 K HN 0.585 nan 8.250 nan 0.000 0.424 285 I N 3.280 123.758 120.570 -0.153 0.000 2.354 285 I HA 0.196 4.380 4.170 0.022 0.000 0.286 285 I C -0.646 175.416 176.117 -0.092 0.000 1.007 285 I CA -0.516 60.673 61.300 -0.185 0.000 1.167 285 I CB 1.937 39.685 38.000 -0.420 0.000 1.320 285 I HN 0.513 nan 8.210 nan 0.000 0.458 286 S N 4.616 120.293 115.700 -0.038 0.000 2.509 286 S HA 0.631 5.115 4.470 0.022 0.000 0.297 286 S C -0.850 173.763 174.600 0.021 0.000 1.118 286 S CA -0.802 57.395 58.200 -0.004 0.000 1.074 286 S CB 1.661 64.862 63.200 0.000 0.000 1.038 286 S HN 0.735 nan 8.310 nan 0.000 0.498 287 D N -0.196 120.224 120.400 0.034 0.000 2.596 287 D HA 0.413 5.067 4.640 0.022 0.000 0.234 287 D C -0.968 175.374 176.300 0.071 0.000 1.181 287 D CA -0.868 53.166 54.000 0.058 0.000 0.856 287 D CB 0.619 41.459 40.800 0.065 0.000 1.498 287 D HN 0.336 nan 8.370 nan 0.000 0.446 288 L N 1.638 122.924 121.223 0.105 0.000 2.959 288 L HA 0.492 4.845 4.340 0.022 0.000 0.236 288 L C 1.310 178.308 176.870 0.213 0.000 1.296 288 L CA -0.522 54.407 54.840 0.149 0.000 1.047 288 L CB 0.752 42.917 42.059 0.176 0.000 1.395 288 L HN 0.796 nan 8.230 nan 0.000 0.492 289 G N -0.835 108.044 108.800 0.132 0.000 3.088 289 G HA2 0.324 4.298 3.960 0.022 0.000 0.212 289 G HA3 0.324 4.298 3.960 0.022 0.000 0.212 289 G C 1.183 176.106 174.900 0.039 0.000 1.173 289 G CA 0.610 45.772 45.100 0.103 0.000 0.779 289 G HN 0.627 nan 8.290 nan 0.000 0.540 290 G N -1.568 107.252 108.800 0.034 0.000 2.184 290 G HA2 0.268 4.242 3.960 0.022 0.000 0.206 290 G HA3 0.268 4.242 3.960 0.022 0.000 0.206 290 G C 1.013 175.917 174.900 0.007 0.000 0.995 290 G CA 0.485 45.585 45.100 -0.000 0.000 0.651 290 G HN 1.978 nan 8.290 nan 0.000 0.511 291 G N -1.979 106.833 108.800 0.019 0.000 2.894 291 G HA2 0.223 4.197 3.960 0.022 0.000 0.247 291 G HA3 0.223 4.197 3.960 0.022 0.000 0.247 291 G C -0.238 174.666 174.900 0.007 0.000 1.442 291 G CA 0.242 45.353 45.100 0.018 0.000 0.897 291 G HN 1.659 nan 8.290 nan 0.000 0.550 292 V N 1.597 121.515 119.914 0.007 0.000 2.808 292 V HA 0.597 4.730 4.120 0.022 0.000 0.308 292 V C -1.966 174.129 176.094 0.002 0.000 1.099 292 V CA -0.934 61.365 62.300 -0.002 0.000 0.920 292 V CB 2.419 34.235 31.823 -0.012 0.000 1.014 292 V HN 0.900 nan 8.190 nan 0.000 0.425 293 P HA 0.018 nan 4.420 nan 0.000 0.264 293 P C 0.822 178.122 177.300 0.001 0.000 1.183 293 P CA -0.017 63.083 63.100 0.001 0.000 0.763 293 P CB 1.025 32.723 31.700 -0.003 0.000 0.807 294 L N 4.820 126.046 121.223 0.005 0.000 2.010 294 L HA -0.233 4.121 4.340 0.022 0.000 0.219 294 L C 2.685 179.554 176.870 -0.001 0.000 1.077 294 L CA 2.010 56.853 54.840 0.005 0.000 0.773 294 L CB -1.079 40.984 42.059 0.008 0.000 0.892 294 L HN 0.396 nan 8.230 nan 0.000 0.436 295 R N -0.366 120.132 120.500 -0.003 0.000 2.159 295 R HA -0.266 4.087 4.340 0.022 0.000 0.252 295 R C 2.115 178.414 176.300 -0.003 0.000 1.144 295 R CA 2.550 58.647 56.100 -0.004 0.000 0.961 295 R CB -0.193 30.104 30.300 -0.006 0.000 0.877 295 R HN 0.499 nan 8.270 nan 0.000 0.444 296 K N -0.787 119.609 120.400 -0.007 0.000 2.361 296 K HA 0.001 4.335 4.320 0.022 0.000 0.196 296 K C 1.863 178.451 176.600 -0.020 0.000 1.039 296 K CA 0.230 56.511 56.287 -0.012 0.000 1.001 296 K CB 0.067 32.557 32.500 -0.016 0.000 0.795 296 K HN 0.079 nan 8.250 nan 0.000 0.495 297 I N 2.709 123.269 120.570 -0.016 0.000 2.163 297 I HA -0.309 3.874 4.170 0.022 0.000 0.243 297 I C 1.481 177.606 176.117 0.013 0.000 1.085 297 I CA 1.724 63.012 61.300 -0.021 0.000 1.347 297 I CB -0.148 37.846 38.000 -0.011 0.000 1.044 297 I HN 0.173 nan 8.210 nan 0.000 0.408 298 D N 0.101 120.524 120.400 0.037 0.000 2.097 298 D HA -0.206 4.447 4.640 0.022 0.000 0.195 298 D C 2.293 178.646 176.300 0.088 0.000 0.989 298 D CA 1.186 55.235 54.000 0.082 0.000 0.827 298 D CB -0.514 40.313 40.800 0.044 0.000 0.966 298 D HN 0.364 nan 8.370 nan 0.000 0.456 299 R N 0.541 121.061 120.500 0.033 0.000 2.103 299 R HA -0.112 4.241 4.340 0.022 0.000 0.242 299 R C 2.672 178.958 176.300 -0.025 0.000 1.142 299 R CA 0.652 56.762 56.100 0.018 0.000 0.960 299 R CB -0.645 29.658 30.300 0.005 0.000 0.858 299 R HN 0.209 nan 8.270 nan 0.000 0.439 300 L N -0.404 120.757 121.223 -0.103 0.000 2.151 300 L HA -0.261 4.093 4.340 0.022 0.000 0.219 300 L C 1.572 178.196 176.870 -0.410 0.000 1.083 300 L CA 1.457 56.119 54.840 -0.296 0.000 0.782 300 L CB -0.381 41.384 42.059 -0.490 0.000 0.891 300 L HN 0.179 nan 8.230 nan 0.000 0.439 301 F N -0.955 118.932 119.950 -0.105 0.000 2.660 301 F HA 0.114 4.650 4.527 0.015 0.000 0.302 301 F C 0.851 176.467 175.800 -0.306 0.000 1.103 301 F CA -0.491 57.406 58.000 -0.172 0.000 1.340 301 F CB -0.307 38.624 39.000 -0.115 0.000 1.048 301 F HN 0.058 nan 8.300 nan 0.000 0.551 302 N N -0.478 118.153 118.700 -0.114 0.000 2.489 302 N HA 0.212 4.966 4.740 0.022 0.000 0.284 302 N C -0.515 174.865 175.510 -0.217 0.000 1.158 302 N CA -0.419 52.539 53.050 -0.154 0.000 0.965 302 N CB 0.685 39.184 38.487 0.021 0.000 1.195 302 N HN -0.030 nan 8.380 nan 0.000 0.506 319 A N 0.525 123.367 122.820 0.037 0.000 2.574 319 A HA 0.928 5.262 4.320 0.022 0.000 0.297 319 A C -2.355 175.257 177.584 0.048 0.000 1.062 319 A CA -0.297 51.772 52.037 0.053 0.000 0.686 319 A CB 0.951 19.991 19.000 0.067 0.000 1.285 319 A HN 0.464 nan 8.150 nan 0.000 0.403 320 P HA 0.719 nan 4.420 nan 0.000 0.278 320 P C 0.270 177.584 177.300 0.024 0.000 1.244 320 P CA 0.130 63.247 63.100 0.028 0.000 0.746 320 P CB 0.272 31.978 31.700 0.010 0.000 1.944 321 L N -2.895 118.310 121.223 -0.031 0.000 4.110 321 L HA -0.119 4.234 4.340 0.022 0.000 0.404 321 L C 0.216 176.984 176.870 -0.169 0.000 0.763 321 L CA 1.028 55.798 54.840 -0.117 0.000 2.413 321 L CB -1.680 40.289 42.059 -0.149 0.000 1.244 321 L HN 0.744 nan 8.230 nan 0.000 0.614 322 A N -0.510 122.266 122.820 -0.073 0.000 3.192 322 A HA 0.612 4.945 4.320 0.022 0.000 0.225 322 A C 0.481 178.122 177.584 0.095 0.000 1.208 322 A CA 0.167 52.213 52.037 0.015 0.000 1.176 322 A CB -0.583 18.465 19.000 0.080 0.000 1.318 322 A HN 0.540 nan 8.150 nan 0.000 0.804 323 G N -0.270 108.509 108.800 -0.035 0.000 2.852 323 G HA2 0.400 4.373 3.960 0.022 0.000 0.280 323 G HA3 0.400 4.373 3.960 0.022 0.000 0.280 323 G C 0.286 175.168 174.900 -0.030 0.000 0.731 323 G CA 0.215 45.313 45.100 -0.002 0.000 2.037 323 G HN 0.443 nan 8.290 nan 0.000 0.560 324 F N 1.374 121.384 119.950 0.099 0.000 2.315 324 F HA 0.238 4.778 4.527 0.021 0.000 0.284 324 F C 2.343 178.266 175.800 0.206 0.000 1.049 324 F CA 0.883 58.978 58.000 0.157 0.000 1.323 324 F CB -0.059 39.092 39.000 0.252 0.000 1.113 324 F HN 0.446 nan 8.300 nan 0.000 0.544 325 G N -0.889 108.251 108.800 0.568 0.000 2.394 325 G HA2 -0.151 3.822 3.960 0.022 0.000 0.256 325 G HA3 -0.151 3.822 3.960 0.022 0.000 0.256 325 G C 0.101 175.156 174.900 0.259 0.000 1.504 325 G CA 0.041 45.404 45.100 0.438 0.000 1.051 325 G HN 0.192 nan 8.290 nan 0.000 0.550 326 Y N 0.654 121.080 120.300 0.210 0.000 2.478 326 Y HA 0.370 4.932 4.550 0.021 0.000 0.261 326 Y C 1.586 177.542 175.900 0.094 0.000 1.127 326 Y CA -0.046 58.122 58.100 0.114 0.000 1.288 326 Y CB -0.177 38.357 38.460 0.124 0.000 1.084 326 Y HN 0.917 nan 8.280 nan 0.000 0.530 327 G N -0.176 108.776 108.800 0.255 0.000 2.705 327 G HA2 -0.213 3.761 3.960 0.022 0.000 0.686 327 G HA3 -0.213 3.761 3.960 0.022 0.000 0.686 327 G C 0.448 175.421 174.900 0.121 0.000 1.285 327 G CA -0.252 44.929 45.100 0.135 0.000 0.800 327 G HN 0.203 nan 8.290 nan 0.000 0.611 328 L N 1.690 122.919 121.223 0.011 0.000 2.042 328 L HA -0.053 4.301 4.340 0.022 0.000 0.210 328 L C 0.405 177.387 176.870 0.187 0.000 1.076 328 L CA 2.342 57.181 54.840 -0.002 0.000 0.749 328 L CB -0.950 40.872 42.059 -0.396 0.000 0.893 328 L HN 0.524 nan 8.230 nan 0.000 0.432 329 P HA -0.218 nan 4.420 nan 0.000 0.213 329 P C 1.782 179.169 177.300 0.144 0.000 1.170 329 P CA 1.467 64.624 63.100 0.095 0.000 0.902 329 P CB -0.003 31.507 31.700 -0.317 0.000 0.789 330 I N -0.759 119.870 120.570 0.097 0.000 2.179 330 I HA -0.180 4.003 4.170 0.022 0.000 0.242 330 I C 2.187 178.383 176.117 0.133 0.000 1.088 330 I CA 1.751 63.044 61.300 -0.012 0.000 1.357 330 I CB -1.770 36.134 38.000 -0.160 0.000 1.051 330 I HN -0.039 nan 8.210 nan 0.000 0.409 331 S N 0.367 116.244 115.700 0.294 0.000 2.380 331 S HA -0.250 4.234 4.470 0.022 0.000 0.229 331 S C 2.129 176.944 174.600 0.358 0.000 1.043 331 S CA 1.501 59.948 58.200 0.412 0.000 1.038 331 S CB -0.365 63.037 63.200 0.336 0.000 0.872 331 S HN 0.399 nan 8.310 nan 0.000 0.456 332 R N 0.785 121.458 120.500 0.288 0.000 2.148 332 R HA 0.076 4.429 4.340 0.022 0.000 0.223 332 R C 2.084 178.476 176.300 0.153 0.000 1.088 332 R CA 0.648 56.869 56.100 0.202 0.000 0.985 332 R CB -0.304 30.042 30.300 0.077 0.000 0.880 332 R HN 0.397 nan 8.270 nan 0.000 0.451 333 L N -0.199 121.085 121.223 0.102 0.000 2.046 333 L HA -0.201 4.152 4.340 0.022 0.000 0.208 333 L C 2.190 179.098 176.870 0.063 0.000 1.077 333 L CA 1.293 56.145 54.840 0.020 0.000 0.747 333 L CB -0.708 41.282 42.059 -0.115 0.000 0.896 333 L HN 0.150 nan 8.230 nan 0.000 0.432 334 Y N 0.332 120.707 120.300 0.124 0.000 2.114 334 Y HA -0.310 4.252 4.550 0.021 0.000 0.282 334 Y C 2.664 178.788 175.900 0.373 0.000 1.165 334 Y CA 1.398 59.616 58.100 0.196 0.000 1.148 334 Y CB -0.766 37.813 38.460 0.199 0.000 0.972 334 Y HN 0.144 nan 8.280 nan 0.000 0.504 335 A N 0.172 123.284 122.820 0.486 0.000 1.873 335 A HA -0.163 4.171 4.320 0.022 0.000 0.215 335 A C 2.330 180.130 177.584 0.360 0.000 1.186 335 A CA 1.518 53.806 52.037 0.418 0.000 0.616 335 A CB -0.439 18.734 19.000 0.289 0.000 0.823 335 A HN 0.326 nan 8.150 nan 0.000 0.442 336 R N -1.728 118.930 120.500 0.264 0.000 2.120 336 R HA -0.144 4.209 4.340 0.022 0.000 0.234 336 R C 1.989 178.422 176.300 0.221 0.000 1.123 336 R CA 1.380 57.600 56.100 0.202 0.000 0.975 336 R CB -0.864 29.512 30.300 0.127 0.000 0.866 336 R HN 0.687 nan 8.270 nan 0.000 0.446 337 Y N 0.947 121.301 120.300 0.090 0.000 2.139 337 Y HA -0.218 4.345 4.550 0.021 0.000 0.282 337 Y C 0.746 176.565 175.900 -0.136 0.000 1.179 337 Y CA 1.201 59.266 58.100 -0.059 0.000 1.161 337 Y CB -0.246 38.142 38.460 -0.120 0.000 0.970 337 Y HN -0.129 nan 8.280 nan 0.000 0.511 338 F N 1.958 121.932 119.950 0.040 0.000 2.975 338 F HA 0.271 4.811 4.527 0.021 0.000 0.311 338 F C 0.348 176.213 175.800 0.107 0.000 1.239 338 F CA -0.834 57.143 58.000 -0.039 0.000 1.282 338 F CB -0.337 38.688 39.000 0.043 0.000 1.071 338 F HN -0.016 nan 8.300 nan 0.000 0.516 339 Q N -0.846 119.095 119.800 0.235 0.000 2.494 339 Q HA -0.180 4.174 4.340 0.022 0.000 0.266 339 Q C 0.537 176.663 176.000 0.210 0.000 1.053 339 Q CA 0.973 56.901 55.803 0.208 0.000 1.029 339 Q CB -1.807 27.061 28.738 0.218 0.000 1.423 339 Q HN 0.647 nan 8.270 nan 0.000 0.516 340 G N -0.946 108.004 108.800 0.250 0.000 2.971 340 G HA2 0.662 4.636 3.960 0.022 0.000 0.235 340 G HA3 0.662 4.636 3.960 0.022 0.000 0.235 340 G C -0.875 174.160 174.900 0.225 0.000 1.351 340 G CA 0.210 45.459 45.100 0.249 0.000 1.039 340 G HN 0.100 nan 8.290 nan 0.000 0.563 341 D N -2.147 118.409 120.400 0.259 0.000 2.694 341 D HA 0.379 5.032 4.640 0.022 0.000 0.260 341 D C -1.734 174.697 176.300 0.218 0.000 1.250 341 D CA -0.475 53.657 54.000 0.219 0.000 0.763 341 D CB 1.735 42.659 40.800 0.208 0.000 1.311 341 D HN 0.357 nan 8.370 nan 0.000 0.420 342 L N 1.585 122.878 121.223 0.117 0.000 2.381 342 L HA 0.620 4.974 4.340 0.022 0.000 0.274 342 L C -1.156 175.732 176.870 0.030 0.000 0.988 342 L CA -0.458 54.437 54.840 0.092 0.000 0.824 342 L CB 1.087 43.227 42.059 0.135 0.000 1.263 342 L HN 0.326 nan 8.230 nan 0.000 0.410 343 K N 5.867 126.322 120.400 0.092 0.000 2.464 343 K HA 0.626 4.959 4.320 0.022 0.000 0.253 343 K C -1.589 174.993 176.600 -0.030 0.000 0.933 343 K CA -0.703 55.586 56.287 0.002 0.000 0.801 343 K CB 2.785 35.337 32.500 0.087 0.000 1.271 343 K HN 0.474 nan 8.250 nan 0.000 0.430 344 L N 3.108 124.230 121.223 -0.168 0.000 2.333 344 L HA 0.519 4.873 4.340 0.022 0.000 0.280 344 L C -1.235 175.388 176.870 -0.412 0.000 1.004 344 L CA -0.978 53.787 54.840 -0.125 0.000 0.820 344 L CB 0.668 42.746 42.059 0.032 0.000 1.247 344 L HN 0.551 nan 8.230 nan 0.000 0.416 345 Y N 1.150 121.485 120.300 0.059 0.000 2.376 345 Y HA 0.562 5.117 4.550 0.009 0.000 0.340 345 Y C 0.183 176.099 175.900 0.028 0.000 0.965 345 Y CA -0.567 57.560 58.100 0.045 0.000 1.078 345 Y CB 2.383 40.867 38.460 0.040 0.000 1.193 345 Y HN 0.493 nan 8.280 nan 0.000 0.452 346 S N 3.515 119.306 115.700 0.150 0.000 2.546 346 S HA 0.652 5.135 4.470 0.022 0.000 0.274 346 S C -1.216 173.429 174.600 0.076 0.000 1.121 346 S CA -0.814 57.441 58.200 0.092 0.000 0.887 346 S CB 0.811 64.040 63.200 0.048 0.000 1.094 346 S HN 0.602 nan 8.310 nan 0.000 0.474 347 M N 3.631 123.266 119.600 0.057 0.000 2.060 347 M HA 0.269 4.762 4.480 0.022 0.000 0.342 347 M C -0.090 176.228 176.300 0.030 0.000 1.031 347 M CA -0.283 55.043 55.300 0.042 0.000 0.981 347 M CB 0.736 33.359 32.600 0.037 0.000 1.376 347 M HN 0.800 nan 8.290 nan 0.000 0.397 348 E N 1.465 121.679 120.200 0.023 0.000 2.558 348 E HA 0.168 4.531 4.350 0.022 0.000 0.255 348 E C 1.086 177.691 176.600 0.010 0.000 0.968 348 E CA 1.386 57.795 56.400 0.014 0.000 0.939 348 E CB 0.413 30.118 29.700 0.009 0.000 0.921 348 E HN 0.924 nan 8.360 nan 0.000 0.477 349 G N 2.308 111.111 108.800 0.005 0.000 2.278 349 G HA2 -0.246 3.728 3.960 0.022 0.000 0.210 349 G HA3 -0.246 3.728 3.960 0.022 0.000 0.210 349 G C 0.514 175.417 174.900 0.005 0.000 1.000 349 G CA 0.082 45.182 45.100 0.000 0.000 0.635 349 G HN 0.490 nan 8.290 nan 0.000 0.495 350 V N -0.282 119.643 119.914 0.018 0.000 3.671 350 V HA 0.798 4.931 4.120 0.022 0.000 0.202 350 V C 1.517 177.639 176.094 0.046 0.000 1.188 350 V CA 1.638 63.958 62.300 0.032 0.000 1.325 350 V CB 0.306 32.149 31.823 0.033 0.000 1.470 350 V HN 1.350 nan 8.190 nan 0.000 0.520 351 G N -0.678 108.149 108.800 0.045 0.000 2.753 351 G HA2 0.598 4.571 3.960 0.022 0.000 0.303 351 G HA3 0.598 4.571 3.960 0.022 0.000 0.303 351 G C -1.494 173.434 174.900 0.047 0.000 1.242 351 G CA 0.113 45.243 45.100 0.051 0.000 0.810 351 G HN 0.218 nan 8.290 nan 0.000 0.515 352 T N 0.828 115.410 114.554 0.047 0.000 2.956 352 T HA 0.545 4.909 4.350 0.022 0.000 0.312 352 T C -2.049 172.683 174.700 0.054 0.000 1.151 352 T CA -0.579 61.552 62.100 0.053 0.000 1.024 352 T CB 2.135 71.024 68.868 0.035 0.000 1.140 352 T HN 0.336 nan 8.240 nan 0.000 0.473 353 D N 2.143 122.598 120.400 0.092 0.000 2.414 353 D HA 0.565 5.218 4.640 0.022 0.000 0.232 353 D C -0.558 175.822 176.300 0.133 0.000 1.070 353 D CA -0.251 53.802 54.000 0.089 0.000 0.839 353 D CB 1.646 42.498 40.800 0.086 0.000 1.079 353 D HN 0.691 nan 8.370 nan 0.000 0.521 354 A N 2.297 125.143 122.820 0.043 0.000 2.276 354 A HA 0.632 4.965 4.320 0.022 0.000 0.316 354 A C -0.365 177.207 177.584 -0.020 0.000 1.229 354 A CA -0.524 51.529 52.037 0.027 0.000 0.851 354 A CB 0.857 19.834 19.000 -0.039 0.000 1.165 354 A HN 0.328 nan 8.150 nan 0.000 0.513 355 V N 3.911 123.821 119.914 -0.006 0.000 2.638 355 V HA 0.412 4.545 4.120 0.022 0.000 0.306 355 V C -0.451 175.496 176.094 -0.245 0.000 1.052 355 V CA -0.238 61.959 62.300 -0.171 0.000 0.885 355 V CB 1.586 33.266 31.823 -0.239 0.000 0.999 355 V HN 0.777 nan 8.190 nan 0.000 0.424 356 I N 4.551 124.953 120.570 -0.281 0.000 2.354 356 I HA 0.464 4.647 4.170 0.022 0.000 0.292 356 I C -1.189 174.767 176.117 -0.268 0.000 0.989 356 I CA -0.547 60.646 61.300 -0.178 0.000 1.188 356 I CB 1.387 39.341 38.000 -0.078 0.000 1.342 356 I HN 0.501 nan 8.210 nan 0.000 0.457 357 Y N 6.714 127.046 120.300 0.054 0.000 2.335 357 Y HA 0.644 5.205 4.550 0.019 0.000 0.338 357 Y C -0.316 175.611 175.900 0.046 0.000 0.977 357 Y CA -0.632 57.497 58.100 0.048 0.000 1.114 357 Y CB 1.360 39.859 38.460 0.065 0.000 1.182 357 Y HN 0.293 nan 8.280 nan 0.000 0.463 358 L N 3.927 125.254 121.223 0.172 0.000 2.401 358 L HA 0.508 4.862 4.340 0.022 0.000 0.266 358 L C -0.576 176.358 176.870 0.107 0.000 0.991 358 L CA -1.476 53.421 54.840 0.095 0.000 0.818 358 L CB 1.735 43.725 42.059 -0.114 0.000 1.321 358 L HN 0.346 nan 8.230 nan 0.000 0.413 359 K N 1.361 121.839 120.400 0.129 0.000 2.451 359 K HA 0.147 4.480 4.320 0.022 0.000 0.280 359 K C 0.793 177.432 176.600 0.064 0.000 1.020 359 K CA 0.147 56.495 56.287 0.102 0.000 1.008 359 K CB 1.428 33.996 32.500 0.114 0.000 0.917 359 K HN 0.798 nan 8.250 nan 0.000 0.478 360 A N 4.731 127.583 122.820 0.054 0.000 1.902 360 A HA -0.072 4.262 4.320 0.022 0.000 0.217 360 A C 0.911 178.508 177.584 0.020 0.000 1.181 360 A CA 1.046 53.104 52.037 0.034 0.000 0.623 360 A CB -0.227 18.794 19.000 0.036 0.000 0.818 360 A HN 0.607 nan 8.150 nan 0.000 0.443 361 L N 0.585 121.821 121.223 0.021 0.000 2.292 361 L HA 0.218 4.571 4.340 0.022 0.000 0.284 361 L C 1.617 178.470 176.870 -0.028 0.000 1.065 361 L CA 0.083 54.923 54.840 0.000 0.000 0.806 361 L CB 1.490 43.555 42.059 0.009 0.000 1.175 361 L HN 0.418 nan 8.230 nan 0.000 0.431 362 S N -0.031 115.632 115.700 -0.062 0.000 2.423 362 S HA -0.155 4.328 4.470 0.022 0.000 0.231 362 S C 1.779 176.257 174.600 -0.204 0.000 1.014 362 S CA 0.893 59.016 58.200 -0.128 0.000 0.965 362 S CB -0.273 62.849 63.200 -0.130 0.000 0.785 362 S HN 0.797 nan 8.310 nan 0.000 0.495 363 S N 1.524 117.139 115.700 -0.142 0.000 2.442 363 S HA -0.030 4.453 4.470 0.022 0.000 0.236 363 S C 1.449 175.931 174.600 -0.195 0.000 1.007 363 S CA 1.025 59.130 58.200 -0.158 0.000 0.965 363 S CB -0.424 62.758 63.200 -0.031 0.000 0.773 363 S HN 0.710 nan 8.310 nan 0.000 0.504 364 E N 0.830 120.971 120.200 -0.097 0.000 2.476 364 E HA 0.207 4.570 4.350 0.022 0.000 0.199 364 E C -0.141 176.486 176.600 0.045 0.000 1.021 364 E CA -0.126 56.329 56.400 0.091 0.000 0.907 364 E CB 0.440 30.215 29.700 0.125 0.000 0.974 364 E HN 0.321 nan 8.360 nan 0.000 0.489 365 S N 1.548 117.149 115.700 -0.164 0.000 4.183 365 S HA 0.187 4.670 4.470 0.022 0.000 0.195 365 S C -0.425 174.147 174.600 -0.046 0.000 1.421 365 S CA -0.127 58.056 58.200 -0.029 0.000 0.920 365 S CB -0.536 62.609 63.200 -0.092 0.000 1.525 365 S HN 0.078 nan 8.310 nan 0.000 0.447 366 F N 1.801 121.861 119.950 0.184 0.000 2.371 366 F HA 0.237 4.777 4.527 0.022 0.000 0.329 366 F C 1.210 177.069 175.800 0.097 0.000 1.107 366 F CA -1.000 57.091 58.000 0.152 0.000 1.137 366 F CB 0.514 39.561 39.000 0.078 0.000 1.214 366 F HN 0.237 nan 8.300 nan 0.000 0.536 367 E N 1.373 121.680 120.200 0.179 0.000 2.414 367 E HA 0.025 4.388 4.350 0.022 0.000 0.263 367 E C -0.100 176.496 176.600 -0.007 0.000 1.000 367 E CA 0.000 56.276 56.400 -0.207 0.000 0.914 367 E CB 0.577 30.302 29.700 0.040 0.000 0.948 367 E HN 0.360 nan 8.360 nan 0.000 0.444 368 R N 4.429 124.911 120.500 -0.031 0.000 2.346 368 R HA 0.241 4.595 4.340 0.022 0.000 0.309 368 R C -0.953 175.438 176.300 0.152 0.000 1.119 368 R CA -0.327 55.833 56.100 0.100 0.000 1.112 368 R CB -0.039 30.320 30.300 0.100 0.000 1.132 368 R HN 0.402 nan 8.270 nan 0.000 0.538 369 L N 5.017 126.322 121.223 0.137 0.000 2.334 369 L HA 0.582 4.935 4.340 0.022 0.000 0.275 369 L C -1.779 175.143 176.870 0.086 0.000 1.036 369 L CA -2.142 52.774 54.840 0.127 0.000 0.807 369 L CB 1.513 43.663 42.059 0.152 0.000 1.231 369 L HN 0.428 nan 8.230 nan 0.000 0.438 370 P HA 0.257 nan 4.420 nan 0.000 0.286 370 P C -0.972 176.386 177.300 0.096 0.000 1.269 370 P CA -0.290 62.837 63.100 0.046 0.000 0.787 370 P CB 1.731 33.425 31.700 -0.009 0.000 0.920 371 V N 4.354 124.331 119.914 0.104 0.000 2.547 371 V HA 0.279 4.413 4.120 0.022 0.000 0.299 371 V C -0.027 176.171 176.094 0.174 0.000 1.040 371 V CA -0.662 61.719 62.300 0.136 0.000 0.913 371 V CB 1.400 33.280 31.823 0.095 0.000 0.992 371 V HN 0.476 nan 8.190 nan 0.000 0.449 372 F N 6.555 126.566 119.950 0.102 0.000 2.377 372 F HA 0.537 5.077 4.527 0.022 0.000 0.360 372 F C 0.160 176.024 175.800 0.106 0.000 1.147 372 F CA -0.541 57.529 58.000 0.117 0.000 1.170 372 F CB -0.102 38.957 39.000 0.099 0.000 1.339 372 F HN 0.756 nan 8.300 nan 0.000 0.552 373 N N 3.108 121.484 118.700 -0.540 0.000 2.761 373 N HA 0.315 5.069 4.740 0.022 0.000 0.283 373 N C 0.312 175.543 175.510 -0.465 0.000 1.377 373 N CA -0.897 51.882 53.050 -0.451 0.000 0.791 373 N CB 0.765 39.158 38.487 -0.158 0.000 1.540 373 N HN 0.104 nan 8.380 nan 0.000 0.539 374 K N -0.279 119.970 120.400 -0.252 0.000 2.211 374 K HA -0.111 4.223 4.320 0.022 0.000 0.204 374 K C 1.444 178.126 176.600 0.136 0.000 1.047 374 K CA 1.038 57.297 56.287 -0.047 0.000 0.935 374 K CB -0.375 32.080 32.500 -0.076 0.000 0.728 374 K HN 0.621 nan 8.250 nan 0.000 0.452 375 S N 0.479 116.213 115.700 0.057 0.000 2.383 375 S HA -0.149 4.334 4.470 0.022 0.000 0.229 375 S C 1.949 176.636 174.600 0.144 0.000 1.030 375 S CA 1.370 59.640 58.200 0.116 0.000 1.002 375 S CB -0.036 63.208 63.200 0.074 0.000 0.829 375 S HN 0.390 nan 8.310 nan 0.000 0.467 376 A N -0.015 122.863 122.820 0.096 0.000 1.897 376 A HA -0.032 4.301 4.320 0.022 0.000 0.215 376 A C 1.825 179.631 177.584 0.369 0.000 1.181 376 A CA 1.343 53.498 52.037 0.196 0.000 0.620 376 A CB -1.313 17.833 19.000 0.244 0.000 0.821 376 A HN 0.820 nan 8.150 nan 0.000 0.443 377 W N 1.039 122.399 121.300 0.100 0.000 2.305 377 W HA -0.267 4.406 4.660 0.023 0.000 0.308 377 W C 2.290 178.962 176.519 0.255 0.000 1.226 377 W CA 2.313 59.778 57.345 0.200 0.000 1.253 377 W CB -0.230 29.238 29.460 0.014 0.000 1.146 377 W HN 0.278 nan 8.180 nan 0.000 0.507 378 R N -1.318 119.304 120.500 0.204 0.000 2.091 378 R HA -0.210 4.144 4.340 0.022 0.000 0.238 378 R C 2.231 178.465 176.300 -0.110 0.000 1.136 378 R CA 2.024 58.115 56.100 -0.016 0.000 0.959 378 R CB -0.994 29.402 30.300 0.161 0.000 0.856 378 R HN 0.453 nan 8.270 nan 0.000 0.437 379 H N -1.610 117.293 119.070 -0.278 0.000 2.421 379 H HA -0.146 4.423 4.556 0.022 0.000 0.298 379 H C 1.120 176.162 175.328 -0.478 0.000 1.087 379 H CA 1.190 56.924 56.048 -0.524 0.000 1.330 379 H CB 0.070 29.137 29.762 -1.159 0.000 1.388 379 H HN 0.327 nan 8.280 nan 0.000 0.526 380 Y N 0.110 120.335 120.300 -0.125 0.000 2.490 380 Y HA 0.085 4.649 4.550 0.023 0.000 0.281 380 Y C 0.924 176.665 175.900 -0.265 0.000 1.174 380 Y CA 0.225 58.236 58.100 -0.147 0.000 1.295 380 Y CB 0.560 38.967 38.460 -0.088 0.000 1.062 380 Y HN -0.111 nan 8.280 nan 0.000 0.522 381 K N 1.081 121.307 120.400 -0.289 0.000 3.084 381 K HA 0.253 4.587 4.320 0.022 0.000 0.210 381 K C -0.410 176.038 176.600 -0.253 0.000 1.137 381 K CA 0.061 56.116 56.287 -0.387 0.000 1.010 381 K CB 0.273 32.205 32.500 -0.946 0.000 0.806 381 K HN 0.122 nan 8.250 nan 0.000 0.460 382 T N -2.277 112.199 114.554 -0.130 0.000 2.841 382 T HA 0.331 4.695 4.350 0.022 0.000 0.283 382 T C 0.155 174.845 174.700 -0.017 0.000 1.000 382 T CA -0.640 61.405 62.100 -0.092 0.000 0.977 382 T CB 2.358 71.152 68.868 -0.124 0.000 0.979 382 T HN -0.060 nan 8.240 nan 0.000 0.446 383 T N 2.855 117.342 114.554 -0.112 0.000 2.922 383 T HA 0.508 4.872 4.350 0.022 0.000 0.285 383 T C -2.325 172.126 174.700 -0.415 0.000 1.005 383 T CA -1.560 60.391 62.100 -0.249 0.000 1.061 383 T CB -0.000 68.763 68.868 -0.175 0.000 1.007 383 T HN 0.449 nan 8.240 nan 0.000 0.502 384 P HA 0.215 nan 4.420 nan 0.000 0.267 384 P C -0.466 176.657 177.300 -0.295 0.000 1.201 384 P CA 0.158 62.883 63.100 -0.626 0.000 0.775 384 P CB 0.445 31.702 31.700 -0.738 0.000 0.854 385 E N -0.187 119.903 120.200 -0.183 0.000 2.431 385 E HA 0.667 5.030 4.350 0.022 0.000 0.268 385 E C -0.832 175.725 176.600 -0.072 0.000 0.953 385 E CA -1.244 55.089 56.400 -0.113 0.000 0.810 385 E CB 1.634 31.282 29.700 -0.086 0.000 1.369 385 E HN 0.418 nan 8.360 nan 0.000 0.440 386 A N 0.728 123.516 122.820 -0.053 0.000 2.332 386 A HA 0.180 4.514 4.320 0.022 0.000 0.258 386 A C -0.317 177.262 177.584 -0.008 0.000 1.087 386 A CA -0.243 51.776 52.037 -0.031 0.000 0.802 386 A CB 0.370 19.351 19.000 -0.033 0.000 1.042 386 A HN 0.530 nan 8.150 nan 0.000 0.489 387 D N -0.021 120.387 120.400 0.015 0.000 2.351 387 D HA 0.088 4.742 4.640 0.022 0.000 0.251 387 D C 0.424 176.756 176.300 0.054 0.000 1.137 387 D CA -0.054 53.980 54.000 0.057 0.000 0.879 387 D CB 1.160 42.011 40.800 0.084 0.000 1.181 387 D HN 0.487 nan 8.370 nan 0.000 0.448 388 D N 2.520 122.980 120.400 0.100 0.000 2.221 388 D HA -0.087 4.566 4.640 0.022 0.000 0.204 388 D C -0.064 176.143 176.300 -0.154 0.000 0.982 388 D CA 0.990 55.005 54.000 0.026 0.000 0.857 388 D CB 0.259 41.174 40.800 0.193 0.000 0.934 388 D HN 0.402 nan 8.370 nan 0.000 0.475 389 W N -0.342 120.954 121.300 -0.008 0.000 2.967 389 W HA 0.371 5.047 4.660 0.028 0.000 0.342 389 W C 0.275 176.791 176.519 -0.005 0.000 1.162 389 W CA -0.838 56.504 57.345 -0.005 0.000 1.085 389 W CB 0.159 29.618 29.460 -0.001 0.000 1.460 389 W HN -0.366 nan 8.180 nan 0.000 0.584 390 S N 1.570 117.430 115.700 0.268 0.000 2.584 390 S HA 0.417 4.900 4.470 0.022 0.000 0.270 390 S C -0.472 174.205 174.600 0.129 0.000 1.346 390 S CA -0.349 57.939 58.200 0.146 0.000 1.018 390 S CB 0.416 63.690 63.200 0.123 0.000 0.899 390 S HN 0.430 nan 8.310 nan 0.000 0.542 391 N N 1.909 120.655 118.700 0.077 0.000 2.397 391 N HA 0.434 5.188 4.740 0.022 0.000 0.291 391 N C -2.927 172.605 175.510 0.037 0.000 1.065 391 N CA -0.883 52.201 53.050 0.056 0.000 0.884 391 N CB 1.621 40.137 38.487 0.049 0.000 1.551 391 N HN 0.534 nan 8.380 nan 0.000 0.487 392 P HA 0.125 nan 4.420 nan 0.000 0.272 392 P C 0.071 177.380 177.300 0.015 0.000 1.223 392 P CA -0.185 62.928 63.100 0.021 0.000 0.784 392 P CB 0.612 32.323 31.700 0.018 0.000 0.923 393 S N 0.278 115.984 115.700 0.011 0.000 2.589 393 S HA 0.105 4.588 4.470 0.022 0.000 0.265 393 S C 1.347 175.949 174.600 0.005 0.000 1.342 393 S CA 0.126 58.330 58.200 0.007 0.000 1.005 393 S CB 0.133 63.336 63.200 0.006 0.000 0.909 393 S HN 0.528 nan 8.310 nan 0.000 0.555 394 S N 1.377 117.078 115.700 0.002 0.000 2.528 394 S HA 0.224 4.708 4.470 0.022 0.000 0.219 394 S C 0.025 174.624 174.600 -0.001 0.000 0.985 394 S CA -0.028 58.171 58.200 -0.001 0.000 0.914 394 S CB -0.314 62.884 63.200 -0.003 0.000 0.776 394 S HN 0.770 nan 8.310 nan 0.000 0.526 395 E N 1.900 122.100 120.200 0.000 0.000 3.074 395 E HA 0.344 4.708 4.350 0.022 0.000 0.287 395 E C -3.007 173.594 176.600 0.001 0.000 1.194 395 E CA -1.474 54.926 56.400 -0.000 0.000 0.836 395 E CB 1.218 30.917 29.700 -0.001 0.000 1.468 395 E HN 0.313 nan 8.360 nan 0.000 0.383 396 P HA 0.056 nan 4.420 nan 0.000 0.272 396 P C -0.409 176.893 177.300 0.003 0.000 1.223 396 P CA -0.593 62.510 63.100 0.004 0.000 0.784 396 P CB 0.616 32.319 31.700 0.005 0.000 0.923 397 R N 2.120 122.622 120.500 0.003 0.000 2.458 397 R HA -0.006 4.348 4.340 0.022 0.000 0.303 397 R C -0.159 176.142 176.300 0.002 0.000 1.013 397 R CA -0.076 56.025 56.100 0.002 0.000 1.026 397 R CB -0.288 30.014 30.300 0.002 0.000 0.948 397 R HN 0.466 nan 8.270 nan 0.000 0.417 398 D N 3.376 123.777 120.400 0.002 0.000 2.450 398 D HA 0.041 4.695 4.640 0.022 0.000 0.247 398 D C -0.611 175.690 176.300 0.002 0.000 1.162 398 D CA 0.173 54.174 54.000 0.002 0.000 0.879 398 D CB 0.878 41.679 40.800 0.001 0.000 1.163 398 D HN 0.585 nan 8.370 nan 0.000 0.472 399 A N 3.746 126.567 122.820 0.003 0.000 2.438 399 A HA 0.519 4.852 4.320 0.022 0.000 0.280 399 A C 0.118 177.703 177.584 0.002 0.000 1.160 399 A CA 0.189 52.228 52.037 0.003 0.000 0.821 399 A CB -0.423 18.579 19.000 0.003 0.000 1.101 399 A HN 0.702 nan 8.150 nan 0.000 0.515 400 S N 0.000 115.701 115.700 0.002 0.000 2.498 400 S HA 0.000 4.483 4.470 0.022 0.000 0.327 400 S CA 0.000 58.201 58.200 0.001 0.000 1.107 400 S CB 0.000 63.201 63.200 0.001 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517