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 2phc_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIKPAGDSAF LISFGDEISE EINDRVHSLA KAIEKESPEW LVELVPAYSS DATA SEQUENCE LLVIYDPLKA SYEEVESYLK RISAREVERI KGKTIEIPVA YGGEFGPDIE DATA SEQUENCE FVAQYNGLSV DDVIEIHSKP LYRVYFLGFL PGFAYLGGMD ERIATPRLEK DATA SEQUENCE PRLKVPAGSV GIAGKQTGWY AIESPGGWRI IGRIPLRTFN PGKVPPSIVL DATA SEQUENCE PGDYVKFVPI DEKEFW 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.030 176.117 -0.145 0.000 1.063 2 I CA 0.000 61.176 61.300 -0.206 0.000 1.566 2 I CB 0.000 37.890 38.000 -0.183 0.000 1.214 3 I N 4.623 125.144 120.570 -0.081 0.000 2.468 3 I HA 0.640 4.815 4.170 0.007 0.000 0.284 3 I C 0.175 176.315 176.117 0.038 0.000 1.038 3 I CA -0.419 60.852 61.300 -0.048 0.000 1.083 3 I CB 1.943 39.890 38.000 -0.088 0.000 1.223 3 I HN 0.718 nan 8.210 nan 0.000 0.443 4 K N 7.055 127.522 120.400 0.110 0.000 2.477 4 K HA 0.881 5.206 4.320 0.007 0.000 0.255 4 K C -3.184 173.527 176.600 0.185 0.000 0.952 4 K CA -1.521 54.847 56.287 0.136 0.000 0.826 4 K CB 1.668 34.203 32.500 0.057 0.000 1.331 4 K HN 0.264 nan 8.250 nan 0.000 0.437 5 P HA 0.565 nan 4.420 nan 0.000 0.281 5 P C -0.300 176.924 177.300 -0.127 0.000 1.249 5 P CA -0.164 62.844 63.100 -0.152 0.000 0.810 5 P CB 1.697 33.358 31.700 -0.065 0.000 1.008 6 A N 0.872 123.559 122.820 -0.222 0.000 2.592 6 A HA 0.640 4.964 4.320 0.007 0.000 0.290 6 A C 0.740 178.254 177.584 -0.116 0.000 0.998 6 A CA 0.414 52.381 52.037 -0.117 0.000 0.983 6 A CB -0.589 18.366 19.000 -0.076 0.000 1.240 6 A HN 0.765 nan 8.150 nan 0.000 0.535 7 G N -0.671 108.049 108.800 -0.134 0.000 2.501 7 G HA2 0.335 4.300 3.960 0.007 0.000 0.213 7 G HA3 0.335 4.300 3.960 0.007 0.000 0.213 7 G C -0.043 174.774 174.900 -0.139 0.000 1.158 7 G CA 0.283 45.321 45.100 -0.103 0.000 1.079 7 G HN 1.260 nan 8.290 nan 0.000 0.586 8 D N -0.305 120.022 120.400 -0.122 0.000 2.344 8 D HA 0.620 5.264 4.640 0.007 0.000 0.253 8 D C 0.994 177.153 176.300 -0.235 0.000 1.255 8 D CA 1.387 55.304 54.000 -0.139 0.000 0.894 8 D CB -0.344 40.396 40.800 -0.100 0.000 1.067 8 D HN 1.962 nan 8.370 nan 0.000 0.492 9 S N -0.994 114.508 115.700 -0.329 0.000 3.706 9 S HA 0.059 4.533 4.470 0.007 0.000 0.363 9 S C 0.182 174.386 174.600 -0.661 0.000 0.999 9 S CA 0.642 58.396 58.200 -0.743 0.000 1.143 9 S CB -1.670 61.115 63.200 -0.693 0.000 0.902 9 S HN 2.029 nan 8.310 nan 0.000 0.476 10 A N 0.134 122.718 122.820 -0.393 0.000 2.574 10 A HA 0.861 5.185 4.320 0.007 0.000 0.297 10 A C -1.023 176.310 177.584 -0.418 0.000 1.062 10 A CA -0.614 51.301 52.037 -0.203 0.000 0.686 10 A CB 1.168 20.090 19.000 -0.130 0.000 1.285 10 A HN 0.274 nan 8.150 nan 0.000 0.403 11 F N 0.123 120.108 119.950 0.057 0.000 2.577 11 F HA 0.713 5.245 4.527 0.007 0.000 0.318 11 F C -0.386 175.425 175.800 0.018 0.000 1.065 11 F CA -0.757 57.248 58.000 0.009 0.000 0.929 11 F CB 2.342 41.322 39.000 -0.034 0.000 1.237 11 F HN 0.457 nan 8.300 nan 0.000 0.468 12 L N 3.706 125.029 121.223 0.166 0.000 2.343 12 L HA 0.625 4.969 4.340 0.007 0.000 0.278 12 L C -0.979 175.927 176.870 0.060 0.000 0.996 12 L CA -0.317 54.581 54.840 0.096 0.000 0.831 12 L CB 0.879 42.965 42.059 0.045 0.000 1.232 12 L HN 0.423 nan 8.230 nan 0.000 0.413 13 I N 3.631 124.226 120.570 0.040 0.000 2.371 13 I HA 0.414 4.589 4.170 0.007 0.000 0.290 13 I C 0.323 176.386 176.117 -0.089 0.000 1.028 13 I CA 0.097 61.351 61.300 -0.078 0.000 1.345 13 I CB 1.317 39.274 38.000 -0.071 0.000 1.407 13 I HN 0.605 nan 8.210 nan 0.000 0.501 14 S N 5.480 121.020 115.700 -0.266 0.000 2.779 14 S HA 0.515 4.990 4.470 0.007 0.000 0.293 14 S C -0.067 174.376 174.600 -0.262 0.000 1.150 14 S CA -0.495 57.612 58.200 -0.155 0.000 1.057 14 S CB 0.408 63.552 63.200 -0.094 0.000 1.021 14 S HN 0.495 nan 8.310 nan 0.000 0.485 15 F N 2.819 122.730 119.950 -0.066 0.000 2.720 15 F HA 0.462 4.994 4.527 0.007 0.000 0.301 15 F C 1.454 177.232 175.800 -0.036 0.000 1.103 15 F CA 0.131 58.102 58.000 -0.049 0.000 1.291 15 F CB 1.048 40.016 39.000 -0.053 0.000 1.086 15 F HN 0.664 nan 8.300 nan 0.000 0.592 16 G N -1.408 107.450 108.800 0.097 0.000 2.695 16 G HA2 0.426 4.390 3.960 0.007 0.000 0.290 16 G HA3 0.426 4.390 3.960 0.007 0.000 0.290 16 G C -0.846 174.085 174.900 0.051 0.000 1.410 16 G CA -0.423 44.710 45.100 0.056 0.000 0.844 16 G HN -0.104 nan 8.290 nan 0.000 0.478 17 D N -1.487 118.936 120.400 0.038 0.000 3.046 17 D HA -0.146 4.498 4.640 0.007 0.000 0.210 17 D C 0.287 176.701 176.300 0.190 0.000 1.124 17 D CA 1.907 55.984 54.000 0.129 0.000 0.986 17 D CB -0.602 40.259 40.800 0.102 0.000 1.118 17 D HN 0.418 nan 8.370 nan 0.000 0.416 18 E N -0.287 120.036 120.200 0.205 0.000 2.402 18 E HA 0.460 4.815 4.350 0.007 0.000 0.244 18 E C 0.067 176.807 176.600 0.234 0.000 0.945 18 E CA -0.536 55.958 56.400 0.157 0.000 0.774 18 E CB 0.930 30.684 29.700 0.090 0.000 1.296 18 E HN 0.295 nan 8.360 nan 0.000 0.414 19 I N 2.327 123.013 120.570 0.193 0.000 2.471 19 I HA 0.449 4.624 4.170 0.007 0.000 0.286 19 I C 0.512 176.677 176.117 0.080 0.000 1.079 19 I CA 0.411 61.803 61.300 0.154 0.000 1.398 19 I CB 1.023 39.002 38.000 -0.035 0.000 1.403 19 I HN 0.461 nan 8.210 nan 0.000 0.530 20 S N 4.457 120.198 115.700 0.069 0.000 2.604 20 S HA 0.092 4.566 4.470 0.007 0.000 0.296 20 S C 0.239 174.834 174.600 -0.008 0.000 1.097 20 S CA -0.747 57.464 58.200 0.018 0.000 0.883 20 S CB 1.196 64.401 63.200 0.008 0.000 1.081 20 S HN 0.795 nan 8.310 nan 0.000 0.448 21 E N 2.552 122.737 120.200 -0.025 0.000 2.152 21 E HA -0.112 4.242 4.350 0.007 0.000 0.192 21 E C 1.428 177.988 176.600 -0.066 0.000 0.983 21 E CA 1.313 57.694 56.400 -0.033 0.000 0.818 21 E CB -0.153 29.536 29.700 -0.018 0.000 0.758 21 E HN 0.752 nan 8.360 nan 0.000 0.467 22 E N 1.033 121.177 120.200 -0.094 0.000 2.028 22 E HA -0.198 4.156 4.350 0.007 0.000 0.191 22 E C 2.222 178.719 176.600 -0.172 0.000 0.988 22 E CA 1.442 57.758 56.400 -0.141 0.000 0.799 22 E CB -0.255 29.345 29.700 -0.167 0.000 0.755 22 E HN 0.386 nan 8.360 nan 0.000 0.447 23 I N 2.003 122.478 120.570 -0.158 0.000 2.191 23 I HA -0.425 3.749 4.170 0.007 0.000 0.248 23 I C 2.711 178.675 176.117 -0.255 0.000 1.061 23 I CA 1.684 62.855 61.300 -0.216 0.000 1.329 23 I CB -0.973 36.962 38.000 -0.108 0.000 1.024 23 I HN 0.347 nan 8.210 nan 0.000 0.423 24 N N 0.880 119.503 118.700 -0.128 0.000 2.120 24 N HA -0.226 4.519 4.740 0.007 0.000 0.188 24 N C 1.567 177.017 175.510 -0.100 0.000 1.024 24 N CA 2.204 55.201 53.050 -0.089 0.000 0.852 24 N CB -0.111 38.357 38.487 -0.031 0.000 1.003 24 N HN 0.394 nan 8.380 nan 0.000 0.424 25 D N -0.069 120.270 120.400 -0.101 0.000 2.194 25 D HA 0.032 4.676 4.640 0.007 0.000 0.204 25 D C 2.156 178.391 176.300 -0.108 0.000 0.964 25 D CA 0.556 54.529 54.000 -0.045 0.000 0.846 25 D CB 0.230 41.011 40.800 -0.032 0.000 0.962 25 D HN 0.176 nan 8.370 nan 0.000 0.490 26 R N -0.031 120.315 120.500 -0.258 0.000 2.094 26 R HA -0.130 4.214 4.340 0.007 0.000 0.239 26 R C 2.323 178.378 176.300 -0.408 0.000 1.137 26 R CA 1.345 57.221 56.100 -0.374 0.000 0.943 26 R CB -0.751 29.185 30.300 -0.607 0.000 0.850 26 R HN 0.147 nan 8.270 nan 0.000 0.433 27 V N 0.721 120.305 119.914 -0.550 0.000 2.231 27 V HA -0.349 3.776 4.120 0.007 0.000 0.248 27 V C 2.469 178.544 176.094 -0.032 0.000 1.054 27 V CA 2.256 64.397 62.300 -0.265 0.000 1.015 27 V CB -0.907 30.805 31.823 -0.185 0.000 0.638 27 V HN 0.495 nan 8.190 nan 0.000 0.444 28 H N -0.189 118.818 119.070 -0.105 0.000 2.353 28 H HA -0.149 4.412 4.556 0.007 0.000 0.300 28 H C 2.451 177.766 175.328 -0.021 0.000 1.090 28 H CA 1.834 57.856 56.048 -0.043 0.000 1.327 28 H CB 0.171 29.909 29.762 -0.040 0.000 1.383 28 H HN 0.449 nan 8.280 nan 0.000 0.508 29 S N 0.833 116.442 115.700 -0.151 0.000 2.382 29 S HA -0.126 4.348 4.470 0.007 0.000 0.228 29 S C 2.155 176.701 174.600 -0.089 0.000 1.027 29 S CA 0.963 59.068 58.200 -0.157 0.000 0.991 29 S CB -0.299 62.864 63.200 -0.061 0.000 0.823 29 S HN 0.293 nan 8.310 nan 0.000 0.469 30 L N 1.966 123.176 121.223 -0.022 0.000 2.056 30 L HA 0.092 4.436 4.340 0.007 0.000 0.207 30 L C 2.308 179.199 176.870 0.035 0.000 1.078 30 L CA 1.788 56.659 54.840 0.051 0.000 0.749 30 L CB -1.222 40.942 42.059 0.175 0.000 0.901 30 L HN 0.227 nan 8.230 nan 0.000 0.433 31 A N -0.555 122.272 122.820 0.012 0.000 1.873 31 A HA -0.178 4.146 4.320 0.007 0.000 0.215 31 A C 2.207 179.773 177.584 -0.032 0.000 1.186 31 A CA 1.562 53.608 52.037 0.017 0.000 0.616 31 A CB -0.516 18.506 19.000 0.037 0.000 0.823 31 A HN 0.416 nan 8.150 nan 0.000 0.442 32 K N -0.100 120.227 120.400 -0.121 0.000 2.173 32 K HA -0.188 4.136 4.320 0.007 0.000 0.207 32 K C 2.129 178.692 176.600 -0.062 0.000 1.046 32 K CA 1.385 57.595 56.287 -0.127 0.000 0.929 32 K CB -0.460 31.895 32.500 -0.242 0.000 0.720 32 K HN 0.510 nan 8.250 nan 0.000 0.453 33 A N 1.059 123.859 122.820 -0.034 0.000 1.903 33 A HA -0.008 4.316 4.320 0.007 0.000 0.213 33 A C 2.193 179.784 177.584 0.011 0.000 1.185 33 A CA 0.568 52.597 52.037 -0.012 0.000 0.628 33 A CB -0.311 18.690 19.000 0.001 0.000 0.830 33 A HN 0.132 nan 8.150 nan 0.000 0.446 34 I N -0.023 120.569 120.570 0.036 0.000 2.226 34 I HA -0.218 3.956 4.170 0.007 0.000 0.245 34 I C 2.288 178.407 176.117 0.003 0.000 1.100 34 I CA 1.223 62.561 61.300 0.064 0.000 1.374 34 I CB -0.324 37.732 38.000 0.094 0.000 1.057 34 I HN 0.310 nan 8.210 nan 0.000 0.413 35 E N 0.860 121.050 120.200 -0.016 0.000 2.204 35 E HA -0.254 4.100 4.350 0.007 0.000 0.195 35 E C 2.028 178.609 176.600 -0.033 0.000 0.990 35 E CA 0.905 57.285 56.400 -0.035 0.000 0.821 35 E CB -0.175 29.508 29.700 -0.028 0.000 0.750 35 E HN 0.471 nan 8.360 nan 0.000 0.477 36 K N 1.097 121.483 120.400 -0.023 0.000 2.057 36 K HA -0.145 4.179 4.320 0.007 0.000 0.207 36 K C 1.782 178.372 176.600 -0.017 0.000 1.049 36 K CA 1.205 57.481 56.287 -0.020 0.000 0.931 36 K CB 0.196 32.686 32.500 -0.017 0.000 0.714 36 K HN -0.009 nan 8.250 nan 0.000 0.440 37 E N 0.778 120.975 120.200 -0.005 0.000 2.268 37 E HA -0.073 4.281 4.350 0.007 0.000 0.195 37 E C 0.104 176.670 176.600 -0.058 0.000 0.995 37 E CA 0.694 57.094 56.400 -0.001 0.000 0.836 37 E CB -0.319 29.433 29.700 0.085 0.000 0.763 37 E HN 0.224 nan 8.360 nan 0.000 0.491 38 S N 2.718 118.361 115.700 -0.095 0.000 3.523 38 S HA -0.126 4.348 4.470 0.007 0.000 0.218 38 S C -2.090 172.351 174.600 -0.266 0.000 0.645 38 S CA 0.186 58.285 58.200 -0.168 0.000 1.390 38 S CB -1.426 61.703 63.200 -0.118 0.000 1.199 38 S HN 0.231 nan 8.310 nan 0.000 0.375 39 P HA 0.203 nan 4.420 nan 0.000 0.271 39 P C 0.795 177.673 177.300 -0.704 0.000 1.216 39 P CA -0.336 62.320 63.100 -0.741 0.000 0.776 39 P CB 0.686 31.482 31.700 -1.507 0.000 0.881 40 E N 1.647 121.580 120.200 -0.445 0.000 2.268 40 E HA -0.105 4.250 4.350 0.007 0.000 0.195 40 E C 1.122 177.664 176.600 -0.097 0.000 0.995 40 E CA 0.856 57.144 56.400 -0.187 0.000 0.836 40 E CB -0.047 29.625 29.700 -0.047 0.000 0.763 40 E HN 0.668 nan 8.360 nan 0.000 0.491 41 W N 0.240 121.507 121.300 -0.056 0.000 3.256 41 W HA 0.211 4.875 4.660 0.007 0.000 0.269 41 W C 0.134 176.657 176.519 0.006 0.000 1.310 41 W CA -0.585 56.747 57.345 -0.022 0.000 1.673 41 W CB -0.392 29.040 29.460 -0.047 0.000 1.115 41 W HN -0.065 nan 8.180 nan 0.000 0.686 42 L N 2.335 123.462 121.223 -0.160 0.000 2.360 42 L HA 0.114 4.459 4.340 0.007 0.000 0.276 42 L C 0.758 177.655 176.870 0.045 0.000 1.121 42 L CA 0.231 55.009 54.840 -0.103 0.000 0.845 42 L CB 1.477 43.348 42.059 -0.313 0.000 1.143 42 L HN -0.127 nan 8.230 nan 0.000 0.452 43 V N 3.459 123.451 119.914 0.131 0.000 2.599 43 V HA 0.264 4.389 4.120 0.007 0.000 0.237 43 V C 0.494 176.619 176.094 0.051 0.000 1.081 43 V CA 0.531 62.879 62.300 0.079 0.000 1.107 43 V CB 0.052 31.925 31.823 0.084 0.000 0.808 43 V HN 0.866 nan 8.190 nan 0.000 0.486 44 E N -0.838 119.405 120.200 0.071 0.000 2.390 44 E HA 0.602 4.957 4.350 0.007 0.000 0.277 44 E C -1.892 174.754 176.600 0.077 0.000 0.939 44 E CA -0.554 55.880 56.400 0.056 0.000 0.769 44 E CB 2.139 31.867 29.700 0.046 0.000 1.251 44 E HN 0.175 nan 8.360 nan 0.000 0.450 45 L N 2.992 124.254 121.223 0.064 0.000 2.409 45 L HA 0.559 4.903 4.340 0.007 0.000 0.272 45 L C -1.285 175.627 176.870 0.069 0.000 0.980 45 L CA -1.058 53.829 54.840 0.078 0.000 0.826 45 L CB 2.094 44.194 42.059 0.069 0.000 1.268 45 L HN 0.354 nan 8.230 nan 0.000 0.407 46 V N 3.692 123.651 119.914 0.075 0.000 2.340 46 V HA 0.313 4.438 4.120 0.007 0.000 0.277 46 V C -2.153 173.984 176.094 0.072 0.000 1.017 46 V CA -1.481 60.858 62.300 0.065 0.000 0.820 46 V CB 1.275 33.131 31.823 0.055 0.000 1.028 46 V HN 0.551 nan 8.190 nan 0.000 0.436 47 P HA 0.449 nan 4.420 nan 0.000 0.271 47 P C -0.382 176.957 177.300 0.064 0.000 1.218 47 P CA 0.242 63.387 63.100 0.075 0.000 0.780 47 P CB 1.854 33.602 31.700 0.081 0.000 0.901 48 A N 2.339 125.189 122.820 0.050 0.000 2.443 48 A HA 0.492 4.816 4.320 0.007 0.000 0.278 48 A C 0.795 178.396 177.584 0.027 0.000 1.252 48 A CA -0.613 51.461 52.037 0.061 0.000 0.816 48 A CB -0.076 18.948 19.000 0.040 0.000 1.369 48 A HN 0.594 nan 8.150 nan 0.000 0.446 49 Y N -0.699 119.616 120.300 0.025 0.000 2.274 49 Y HA -0.013 4.541 4.550 0.007 0.000 0.290 49 Y C 1.235 177.138 175.900 0.006 0.000 1.145 49 Y CA 1.822 59.925 58.100 0.005 0.000 1.203 49 Y CB -0.222 38.240 38.460 0.003 0.000 0.984 49 Y HN 0.431 nan 8.280 nan 0.000 0.533 50 S N -0.593 114.641 115.700 -0.777 0.000 2.941 50 S HA 0.516 4.990 4.470 0.007 0.000 0.251 50 S C -0.237 174.304 174.600 -0.098 0.000 1.029 50 S CA -0.073 57.897 58.200 -0.384 0.000 1.062 50 S CB -0.265 62.696 63.200 -0.400 0.000 0.977 50 S HN 0.534 nan 8.310 nan 0.000 0.552 51 S N 0.612 116.282 115.700 -0.050 0.000 2.588 51 S HA 0.780 5.254 4.470 0.007 0.000 0.269 51 S C -1.654 173.032 174.600 0.144 0.000 1.157 51 S CA -0.952 57.323 58.200 0.124 0.000 0.824 51 S CB 1.506 64.707 63.200 0.003 0.000 1.126 51 S HN 0.536 nan 8.310 nan 0.000 0.464 52 L N 1.384 122.717 121.223 0.184 0.000 2.376 52 L HA 0.745 5.090 4.340 0.007 0.000 0.275 52 L C -1.486 175.458 176.870 0.123 0.000 0.987 52 L CA -0.769 54.162 54.840 0.150 0.000 0.828 52 L CB 1.578 43.753 42.059 0.193 0.000 1.249 52 L HN 0.852 nan 8.230 nan 0.000 0.409 53 L N 6.141 127.425 121.223 0.103 0.000 2.290 53 L HA 0.660 5.004 4.340 0.007 0.000 0.284 53 L C -0.960 175.986 176.870 0.127 0.000 1.078 53 L CA 0.111 55.011 54.840 0.100 0.000 0.815 53 L CB 1.351 43.451 42.059 0.069 0.000 1.162 53 L HN 0.465 nan 8.230 nan 0.000 0.435 54 V N 6.766 126.782 119.914 0.169 0.000 2.487 54 V HA 0.532 4.656 4.120 0.007 0.000 0.298 54 V C -0.139 176.107 176.094 0.253 0.000 1.028 54 V CA -0.506 61.931 62.300 0.229 0.000 0.860 54 V CB 1.599 33.603 31.823 0.301 0.000 0.991 54 V HN 0.603 nan 8.190 nan 0.000 0.427 55 I N 5.364 126.073 120.570 0.232 0.000 2.545 55 I HA 0.594 4.769 4.170 0.007 0.000 0.292 55 I C -1.025 175.258 176.117 0.277 0.000 1.040 55 I CA -0.759 60.647 61.300 0.176 0.000 1.068 55 I CB 2.127 40.166 38.000 0.065 0.000 1.251 55 I HN 0.791 nan 8.210 nan 0.000 0.424 56 Y N 2.430 122.833 120.300 0.173 0.000 2.570 56 Y HA 0.632 5.186 4.550 0.007 0.000 0.345 56 Y C -0.952 175.036 175.900 0.146 0.000 1.014 56 Y CA -1.326 56.920 58.100 0.243 0.000 1.063 56 Y CB 1.194 39.759 38.460 0.176 0.000 1.272 56 Y HN 0.415 nan 8.280 nan 0.000 0.477 57 D N 3.566 124.181 120.400 0.359 0.000 2.380 57 D HA 0.312 4.956 4.640 0.007 0.000 0.230 57 D C -2.102 174.355 176.300 0.262 0.000 1.154 57 D CA -2.776 51.341 54.000 0.195 0.000 0.859 57 D CB 1.634 42.540 40.800 0.176 0.000 1.045 57 D HN 0.389 nan 8.370 nan 0.000 0.495 58 P HA 0.007 nan 4.420 nan 0.000 0.239 58 P C 1.142 178.535 177.300 0.156 0.000 1.184 58 P CA 0.556 63.791 63.100 0.224 0.000 0.760 58 P CB 0.226 31.970 31.700 0.073 0.000 0.884 59 L N -1.538 119.758 121.223 0.121 0.000 2.554 59 L HA 0.121 4.466 4.340 0.007 0.000 0.225 59 L C 2.093 179.020 176.870 0.095 0.000 1.104 59 L CA 0.641 55.534 54.840 0.088 0.000 0.866 59 L CB -0.159 41.939 42.059 0.065 0.000 1.047 59 L HN -0.108 nan 8.230 nan 0.000 0.468 60 K N 0.232 120.712 120.400 0.134 0.000 2.313 60 K HA 0.338 4.663 4.320 0.007 0.000 0.197 60 K C 0.437 177.111 176.600 0.123 0.000 1.061 60 K CA 0.414 56.791 56.287 0.148 0.000 0.980 60 K CB 1.102 33.732 32.500 0.217 0.000 0.888 60 K HN 0.112 nan 8.250 nan 0.000 0.502 61 A N 1.158 124.019 122.820 0.068 0.000 2.486 61 A HA 0.452 4.776 4.320 0.007 0.000 0.300 61 A C -0.323 177.180 177.584 -0.135 0.000 1.048 61 A CA -0.561 51.389 52.037 -0.145 0.000 0.696 61 A CB 1.468 20.143 19.000 -0.542 0.000 1.278 61 A HN 0.069 nan 8.150 nan 0.000 0.405 62 S N 1.011 116.613 115.700 -0.163 0.000 2.632 62 S HA 0.264 4.738 4.470 0.007 0.000 0.267 62 S C 0.984 175.480 174.600 -0.173 0.000 1.276 62 S CA 0.260 58.411 58.200 -0.082 0.000 0.998 62 S CB 0.257 63.440 63.200 -0.029 0.000 0.953 62 S HN 1.232 nan 8.310 nan 0.000 0.547 63 Y N 1.496 121.722 120.300 -0.123 0.000 2.256 63 Y HA -0.123 4.432 4.550 0.007 0.000 0.288 63 Y C 2.252 178.060 175.900 -0.152 0.000 1.155 63 Y CA 1.961 60.012 58.100 -0.083 0.000 1.203 63 Y CB -0.161 38.375 38.460 0.126 0.000 0.980 63 Y HN 0.715 nan 8.280 nan 0.000 0.530 64 E N -0.178 120.119 120.200 0.161 0.000 2.216 64 E HA -0.069 4.285 4.350 0.007 0.000 0.192 64 E C 1.753 178.286 176.600 -0.111 0.000 0.973 64 E CA 0.759 57.242 56.400 0.139 0.000 0.851 64 E CB 0.010 29.772 29.700 0.102 0.000 0.804 64 E HN 0.685 nan 8.360 nan 0.000 0.477 65 E N 0.209 120.300 120.200 -0.182 0.000 2.070 65 E HA -0.173 4.182 4.350 0.007 0.000 0.197 65 E C 2.159 178.483 176.600 -0.460 0.000 1.004 65 E CA 1.654 57.896 56.400 -0.264 0.000 0.805 65 E CB -0.132 29.388 29.700 -0.300 0.000 0.744 65 E HN 0.169 nan 8.360 nan 0.000 0.451 66 V N 0.880 120.325 119.914 -0.783 0.000 2.379 66 V HA -0.216 3.908 4.120 0.007 0.000 0.245 66 V C 2.305 177.840 176.094 -0.931 0.000 1.044 66 V CA 1.844 63.450 62.300 -1.157 0.000 1.036 66 V CB -0.379 30.507 31.823 -1.562 0.000 0.664 66 V HN 0.301 nan 8.190 nan 0.000 0.453 67 E N 0.264 119.848 120.200 -1.025 0.000 2.058 67 E HA -0.218 4.136 4.350 0.007 0.000 0.194 67 E C 2.313 178.637 176.600 -0.460 0.000 0.997 67 E CA 1.791 57.582 56.400 -1.016 0.000 0.801 67 E CB -0.097 29.166 29.700 -0.727 0.000 0.746 67 E HN 0.576 nan 8.360 nan 0.000 0.450 68 S N -0.221 115.313 115.700 -0.278 0.000 2.356 68 S HA -0.188 4.286 4.470 0.007 0.000 0.223 68 S C 1.643 176.203 174.600 -0.066 0.000 1.032 68 S CA 1.259 59.379 58.200 -0.133 0.000 1.005 68 S CB -0.574 62.578 63.200 -0.079 0.000 0.867 68 S HN 0.471 nan 8.310 nan 0.000 0.449 69 Y N 1.742 121.938 120.300 -0.173 0.000 2.256 69 Y HA -0.080 4.475 4.550 0.008 0.000 0.288 69 Y C 1.784 177.664 175.900 -0.033 0.000 1.155 69 Y CA 1.251 59.323 58.100 -0.046 0.000 1.203 69 Y CB -0.139 38.366 38.460 0.076 0.000 0.980 69 Y HN 0.159 nan 8.280 nan 0.000 0.530 70 L N -0.497 120.795 121.223 0.116 0.000 2.307 70 L HA -0.079 4.265 4.340 0.007 0.000 0.211 70 L C 2.261 179.105 176.870 -0.043 0.000 1.099 70 L CA 0.776 55.671 54.840 0.092 0.000 0.816 70 L CB -0.288 41.760 42.059 -0.019 0.000 0.952 70 L HN 0.037 nan 8.230 nan 0.000 0.455 71 K N 0.011 120.352 120.400 -0.097 0.000 2.148 71 K HA -0.113 4.212 4.320 0.007 0.000 0.204 71 K C 2.194 178.738 176.600 -0.094 0.000 1.050 71 K CA 1.163 57.390 56.287 -0.099 0.000 0.942 71 K CB 0.111 32.549 32.500 -0.103 0.000 0.724 71 K HN 0.262 nan 8.250 nan 0.000 0.446 72 R N -0.030 120.396 120.500 -0.123 0.000 2.075 72 R HA 0.074 4.419 4.340 0.007 0.000 0.220 72 R C 2.314 178.513 176.300 -0.167 0.000 1.118 72 R CA 0.703 56.714 56.100 -0.148 0.000 0.986 72 R CB -0.268 29.921 30.300 -0.184 0.000 0.884 72 R HN 0.122 nan 8.270 nan 0.000 0.439 73 I N 1.264 121.696 120.570 -0.230 0.000 2.361 73 I HA -0.260 3.915 4.170 0.007 0.000 0.251 73 I C 1.465 177.546 176.117 -0.060 0.000 1.133 73 I CA 1.359 62.558 61.300 -0.169 0.000 1.413 73 I CB 0.129 37.998 38.000 -0.218 0.000 1.073 73 I HN 0.088 nan 8.210 nan 0.000 0.424 74 S N 0.950 116.626 115.700 -0.040 0.000 2.406 74 S HA -0.051 4.424 4.470 0.007 0.000 0.228 74 S C 2.182 176.774 174.600 -0.014 0.000 1.020 74 S CA 0.914 59.107 58.200 -0.011 0.000 0.965 74 S CB -0.432 62.745 63.200 -0.039 0.000 0.798 74 S HN 0.622 nan 8.310 nan 0.000 0.488 75 A N 2.450 125.247 122.820 -0.038 0.000 1.908 75 A HA -0.126 4.199 4.320 0.007 0.000 0.218 75 A C 2.224 179.794 177.584 -0.022 0.000 1.181 75 A CA 1.273 53.291 52.037 -0.032 0.000 0.627 75 A CB -0.451 18.522 19.000 -0.045 0.000 0.818 75 A HN 0.397 nan 8.150 nan 0.000 0.445 76 R N -0.846 119.634 120.500 -0.033 0.000 2.115 76 R HA -0.057 4.287 4.340 0.007 0.000 0.226 76 R C 2.034 178.332 176.300 -0.004 0.000 1.100 76 R CA 1.026 57.110 56.100 -0.026 0.000 0.980 76 R CB -0.234 30.037 30.300 -0.050 0.000 0.875 76 R HN 0.499 nan 8.270 nan 0.000 0.445 77 E N 0.583 120.787 120.200 0.007 0.000 2.031 77 E HA -0.145 4.209 4.350 0.007 0.000 0.193 77 E C 2.141 178.766 176.600 0.042 0.000 0.994 77 E CA 1.099 57.517 56.400 0.031 0.000 0.800 77 E CB -0.221 29.510 29.700 0.052 0.000 0.752 77 E HN 0.073 nan 8.360 nan 0.000 0.447 78 V N 1.675 121.613 119.914 0.039 0.000 2.407 78 V HA -0.235 3.890 4.120 0.007 0.000 0.248 78 V C 2.480 178.594 176.094 0.034 0.000 1.055 78 V CA 2.049 64.372 62.300 0.038 0.000 1.049 78 V CB -0.444 31.396 31.823 0.029 0.000 0.662 78 V HN 0.336 nan 8.190 nan 0.000 0.455 79 E N 0.434 120.648 120.200 0.022 0.000 2.152 79 E HA -0.252 4.103 4.350 0.007 0.000 0.192 79 E C 2.425 179.044 176.600 0.032 0.000 0.983 79 E CA 1.141 57.553 56.400 0.020 0.000 0.818 79 E CB -0.088 29.615 29.700 0.005 0.000 0.758 79 E HN 0.557 nan 8.360 nan 0.000 0.467 80 R N 0.522 121.044 120.500 0.037 0.000 2.075 80 R HA -0.092 4.252 4.340 0.007 0.000 0.232 80 R C 2.316 178.673 176.300 0.095 0.000 1.126 80 R CA 1.366 57.496 56.100 0.049 0.000 0.963 80 R CB -0.181 30.146 30.300 0.045 0.000 0.858 80 R HN 0.240 nan 8.270 nan 0.000 0.435 81 I N 1.048 121.688 120.570 0.118 0.000 2.286 81 I HA -0.213 3.962 4.170 0.007 0.000 0.245 81 I C 2.569 178.797 176.117 0.185 0.000 1.104 81 I CA 1.077 62.504 61.300 0.210 0.000 1.397 81 I CB -0.314 37.746 38.000 0.099 0.000 1.072 81 I HN 0.236 nan 8.210 nan 0.000 0.417 82 K N 1.642 122.101 120.400 0.099 0.000 2.113 82 K HA -0.195 4.130 4.320 0.007 0.000 0.208 82 K C 1.989 178.628 176.600 0.064 0.000 1.047 82 K CA 1.860 58.191 56.287 0.073 0.000 0.928 82 K CB -0.457 32.069 32.500 0.043 0.000 0.716 82 K HN 0.368 nan 8.250 nan 0.000 0.446 83 G N 0.485 109.317 108.800 0.053 0.000 2.559 83 G HA2 -0.158 3.807 3.960 0.007 0.000 0.216 83 G HA3 -0.158 3.807 3.960 0.007 0.000 0.216 83 G C 1.102 176.009 174.900 0.012 0.000 1.126 83 G CA 0.395 45.510 45.100 0.026 0.000 0.778 83 G HN 0.320 nan 8.290 nan 0.000 0.543 84 K N -0.382 120.038 120.400 0.033 0.000 2.374 84 K HA 0.128 4.452 4.320 0.007 0.000 0.202 84 K C -0.140 176.447 176.600 -0.022 0.000 1.040 84 K CA 0.013 56.267 56.287 -0.056 0.000 1.085 84 K CB 0.898 33.312 32.500 -0.143 0.000 0.873 84 K HN 0.048 nan 8.250 nan 0.000 0.539 85 T N 1.414 116.019 114.554 0.084 0.000 2.749 85 T HA 0.418 4.773 4.350 0.007 0.000 0.287 85 T C -0.377 174.351 174.700 0.046 0.000 0.970 85 T CA -0.390 61.781 62.100 0.118 0.000 0.980 85 T CB 1.025 69.978 68.868 0.142 0.000 0.924 85 T HN -0.064 nan 8.240 nan 0.000 0.456 86 I N 3.034 123.622 120.570 0.031 0.000 2.354 86 I HA 0.264 4.439 4.170 0.007 0.000 0.292 86 I C 0.523 176.626 176.117 -0.023 0.000 0.989 86 I CA -0.465 60.834 61.300 -0.001 0.000 1.188 86 I CB 1.463 39.460 38.000 -0.004 0.000 1.342 86 I HN 0.504 nan 8.210 nan 0.000 0.457 87 E N 6.664 126.848 120.200 -0.027 0.000 2.200 87 E HA 0.492 4.846 4.350 0.007 0.000 0.283 87 E C -0.794 175.768 176.600 -0.063 0.000 1.015 87 E CA -0.338 56.042 56.400 -0.033 0.000 0.819 87 E CB 1.710 31.404 29.700 -0.009 0.000 1.081 87 E HN 0.435 nan 8.360 nan 0.000 0.397 88 I N 5.741 126.268 120.570 -0.071 0.000 2.448 88 I HA 0.219 4.393 4.170 0.007 0.000 0.281 88 I C -2.274 173.838 176.117 -0.008 0.000 1.027 88 I CA -2.406 58.835 61.300 -0.098 0.000 1.111 88 I CB 1.809 39.675 38.000 -0.224 0.000 1.236 88 I HN 0.188 nan 8.210 nan 0.000 0.452 89 P HA 0.140 nan 4.420 nan 0.000 0.276 89 P C -0.788 176.409 177.300 -0.172 0.000 1.235 89 P CA -0.069 62.979 63.100 -0.085 0.000 0.772 89 P CB 1.586 33.208 31.700 -0.129 0.000 0.871 90 V N 3.021 122.836 119.914 -0.165 0.000 2.482 90 V HA 0.448 4.573 4.120 0.007 0.000 0.295 90 V C 0.379 176.278 176.094 -0.326 0.000 1.026 90 V CA -1.010 61.060 62.300 -0.383 0.000 0.856 90 V CB 1.632 32.993 31.823 -0.770 0.000 1.001 90 V HN 0.659 nan 8.190 nan 0.000 0.424 91 A N 5.184 127.784 122.820 -0.366 0.000 2.410 91 A HA 0.612 4.937 4.320 0.007 0.000 0.292 91 A C -0.601 176.777 177.584 -0.342 0.000 1.232 91 A CA 0.064 51.867 52.037 -0.390 0.000 0.893 91 A CB -0.406 18.080 19.000 -0.855 0.000 1.131 91 A HN 0.695 nan 8.150 nan 0.000 0.530 92 Y N 1.774 122.005 120.300 -0.115 0.000 2.316 92 Y HA 0.480 5.034 4.550 0.007 0.000 0.324 92 Y C 1.416 177.332 175.900 0.027 0.000 1.267 92 Y CA 0.844 58.912 58.100 -0.054 0.000 1.311 92 Y CB 0.890 39.324 38.460 -0.043 0.000 1.267 92 Y HN 1.254 nan 8.280 nan 0.000 0.516 93 G N 0.461 109.389 108.800 0.214 0.000 2.806 93 G HA2 0.191 4.155 3.960 0.007 0.000 0.236 93 G HA3 0.191 4.155 3.960 0.007 0.000 0.236 93 G C 0.550 175.538 174.900 0.147 0.000 1.387 93 G CA -0.105 45.087 45.100 0.153 0.000 0.884 93 G HN 1.766 nan 8.290 nan 0.000 0.560 94 G N -1.031 107.820 108.800 0.085 0.000 2.561 94 G HA2 -0.132 3.833 3.960 0.007 0.000 0.289 94 G HA3 -0.132 3.833 3.960 0.007 0.000 0.289 94 G C 1.007 175.886 174.900 -0.035 0.000 1.169 94 G CA 1.417 46.535 45.100 0.029 0.000 0.980 94 G HN 1.906 nan 8.290 nan 0.000 0.550 95 E N 0.089 120.187 120.200 -0.170 0.000 2.299 95 E HA 0.270 4.625 4.350 0.007 0.000 0.193 95 E C 2.325 178.766 176.600 -0.264 0.000 0.998 95 E CA 1.229 57.469 56.400 -0.267 0.000 0.851 95 E CB -0.195 29.260 29.700 -0.407 0.000 0.795 95 E HN 0.437 nan 8.360 nan 0.000 0.492 96 F N -0.453 119.419 119.950 -0.130 0.000 2.293 96 F HA 0.231 4.762 4.527 0.006 0.000 0.297 96 F C 1.461 177.181 175.800 -0.133 0.000 1.089 96 F CA 1.081 58.968 58.000 -0.188 0.000 1.377 96 F CB 0.087 38.925 39.000 -0.269 0.000 1.051 96 F HN -0.004 nan 8.300 nan 0.000 0.511 97 G N 0.101 108.966 108.800 0.108 0.000 2.990 97 G HA2 0.359 4.324 3.960 0.007 0.000 0.300 97 G HA3 0.359 4.324 3.960 0.007 0.000 0.300 97 G C -2.189 172.735 174.900 0.040 0.000 1.498 97 G CA -1.006 44.124 45.100 0.050 0.000 1.074 97 G HN -0.193 nan 8.290 nan 0.000 0.542 98 P HA -0.029 nan 4.420 nan 0.000 0.222 98 P C 0.403 177.723 177.300 0.033 0.000 1.147 98 P CA 0.912 64.018 63.100 0.010 0.000 0.790 98 P CB 0.668 32.359 31.700 -0.015 0.000 0.780 99 D N -1.218 119.208 120.400 0.043 0.000 2.369 99 D HA 0.121 4.765 4.640 0.007 0.000 0.211 99 D C 1.663 178.039 176.300 0.126 0.000 1.077 99 D CA -0.220 53.819 54.000 0.064 0.000 0.842 99 D CB 0.014 40.828 40.800 0.023 0.000 0.947 99 D HN 0.191 nan 8.370 nan 0.000 0.509 100 I N 0.864 121.497 120.570 0.106 0.000 2.493 100 I HA -0.233 3.942 4.170 0.007 0.000 0.254 100 I C 1.546 177.736 176.117 0.123 0.000 1.160 100 I CA 1.215 62.583 61.300 0.113 0.000 1.445 100 I CB 0.418 38.480 38.000 0.102 0.000 1.086 100 I HN -0.192 nan 8.210 nan 0.000 0.433 101 E N 0.291 120.565 120.200 0.124 0.000 2.107 101 E HA -0.237 4.118 4.350 0.007 0.000 0.191 101 E C 1.837 178.523 176.600 0.143 0.000 0.982 101 E CA 1.377 57.844 56.400 0.112 0.000 0.809 101 E CB -0.346 29.409 29.700 0.093 0.000 0.756 101 E HN 0.571 nan 8.360 nan 0.000 0.459 102 F N 0.388 120.366 119.950 0.046 0.000 2.234 102 F HA -0.154 4.377 4.527 0.007 0.000 0.299 102 F C 1.787 177.638 175.800 0.085 0.000 1.087 102 F CA 0.703 58.740 58.000 0.063 0.000 1.340 102 F CB 0.108 39.132 39.000 0.040 0.000 1.031 102 F HN -0.157 nan 8.300 nan 0.000 0.500 103 V N 0.780 120.862 119.914 0.281 0.000 2.295 103 V HA -0.308 3.816 4.120 0.007 0.000 0.246 103 V C 2.787 178.937 176.094 0.093 0.000 1.049 103 V CA 1.758 64.170 62.300 0.188 0.000 1.024 103 V CB -1.555 30.366 31.823 0.163 0.000 0.648 103 V HN 0.484 nan 8.190 nan 0.000 0.447 104 A N -0.220 122.643 122.820 0.073 0.000 1.849 104 A HA -0.384 3.941 4.320 0.007 0.000 0.217 104 A C 2.276 179.858 177.584 -0.002 0.000 1.202 104 A CA 2.692 54.753 52.037 0.040 0.000 0.629 104 A CB -0.774 18.250 19.000 0.039 0.000 0.834 104 A HN 0.629 nan 8.150 nan 0.000 0.447 105 Q N -2.167 117.607 119.800 -0.044 0.000 2.084 105 Q HA -0.225 4.120 4.340 0.007 0.000 0.202 105 Q C 1.933 177.841 176.000 -0.153 0.000 0.978 105 Q CA 1.967 57.711 55.803 -0.099 0.000 0.844 105 Q CB -0.423 28.249 28.738 -0.110 0.000 0.898 105 Q HN 0.733 nan 8.270 nan 0.000 0.426 106 Y N 0.398 120.449 120.300 -0.416 0.000 2.384 106 Y HA -0.149 4.406 4.550 0.007 0.000 0.289 106 Y C 1.100 176.897 175.900 -0.171 0.000 1.152 106 Y CA 1.534 59.398 58.100 -0.392 0.000 1.258 106 Y CB 0.270 38.403 38.460 -0.546 0.000 0.979 106 Y HN 0.281 nan 8.280 nan 0.000 0.549 107 N N -1.085 117.628 118.700 0.023 0.000 2.210 107 N HA 0.153 4.898 4.740 0.007 0.000 0.203 107 N C 0.626 176.127 175.510 -0.015 0.000 1.175 107 N CA 0.925 53.992 53.050 0.027 0.000 0.894 107 N CB 1.104 39.653 38.487 0.104 0.000 1.041 107 N HN 0.268 nan 8.380 nan 0.000 0.506 108 G N 1.477 110.258 108.800 -0.032 0.000 2.270 108 G HA2 -0.176 3.789 3.960 0.007 0.000 0.224 108 G HA3 -0.176 3.789 3.960 0.007 0.000 0.224 108 G C -0.544 174.348 174.900 -0.014 0.000 1.079 108 G CA -0.150 44.927 45.100 -0.037 0.000 0.807 108 G HN 0.159 nan 8.290 nan 0.000 0.492 109 L N -0.131 121.091 121.223 -0.002 0.000 2.341 109 L HA 0.793 5.138 4.340 0.007 0.000 0.254 109 L C 1.010 177.886 176.870 0.009 0.000 1.040 109 L CA -0.758 54.087 54.840 0.009 0.000 0.837 109 L CB 1.985 44.059 42.059 0.024 0.000 1.425 109 L HN 0.411 nan 8.230 nan 0.000 0.414 110 S N -0.612 115.095 115.700 0.011 0.000 2.614 110 S HA 0.260 4.735 4.470 0.007 0.000 0.265 110 S C 0.974 175.585 174.600 0.019 0.000 1.303 110 S CA -0.752 57.456 58.200 0.013 0.000 1.000 110 S CB 1.446 64.653 63.200 0.010 0.000 0.935 110 S HN 0.335 nan 8.310 nan 0.000 0.551 111 V N 1.282 121.209 119.914 0.022 0.000 2.295 111 V HA -0.171 3.953 4.120 0.007 0.000 0.246 111 V C 2.255 178.352 176.094 0.005 0.000 1.049 111 V CA 2.343 64.658 62.300 0.025 0.000 1.024 111 V CB -1.101 30.743 31.823 0.035 0.000 0.648 111 V HN 0.876 nan 8.190 nan 0.000 0.447 112 D N -0.005 120.395 120.400 -0.001 0.000 2.158 112 D HA -0.179 4.466 4.640 0.007 0.000 0.197 112 D C 1.899 178.183 176.300 -0.028 0.000 0.995 112 D CA 1.439 55.427 54.000 -0.020 0.000 0.846 112 D CB -0.332 40.464 40.800 -0.007 0.000 0.941 112 D HN 0.460 nan 8.370 nan 0.000 0.456 113 D N -0.269 120.127 120.400 -0.006 0.000 2.097 113 D HA -0.094 4.550 4.640 0.007 0.000 0.197 113 D C 2.371 178.680 176.300 0.014 0.000 0.984 113 D CA 0.434 54.438 54.000 0.005 0.000 0.826 113 D CB -0.463 40.347 40.800 0.016 0.000 0.973 113 D HN 0.065 nan 8.370 nan 0.000 0.460 114 V N 1.767 121.694 119.914 0.023 0.000 2.250 114 V HA -0.280 3.845 4.120 0.007 0.000 0.250 114 V C 2.581 178.677 176.094 0.004 0.000 1.060 114 V CA 1.422 63.750 62.300 0.048 0.000 1.030 114 V CB -0.509 31.349 31.823 0.059 0.000 0.643 114 V HN 0.227 nan 8.190 nan 0.000 0.445 115 I N 0.032 120.527 120.570 -0.125 0.000 2.264 115 I HA -0.268 3.906 4.170 0.007 0.000 0.248 115 I C 2.596 178.560 176.117 -0.254 0.000 1.111 115 I CA 2.112 63.168 61.300 -0.406 0.000 1.382 115 I CB -0.373 37.359 38.000 -0.447 0.000 1.060 115 I HN 0.450 nan 8.210 nan 0.000 0.418 116 E N 1.739 121.884 120.200 -0.092 0.000 2.076 116 E HA -0.134 4.221 4.350 0.007 0.000 0.190 116 E C 2.091 178.712 176.600 0.034 0.000 0.979 116 E CA 1.231 57.617 56.400 -0.024 0.000 0.807 116 E CB -0.181 29.514 29.700 -0.009 0.000 0.761 116 E HN 0.440 nan 8.360 nan 0.000 0.454 117 I N 0.506 121.111 120.570 0.059 0.000 2.202 117 I HA -0.242 3.932 4.170 0.007 0.000 0.242 117 I C 2.684 178.899 176.117 0.163 0.000 1.091 117 I CA 1.352 62.709 61.300 0.094 0.000 1.368 117 I CB -0.605 37.453 38.000 0.096 0.000 1.058 117 I HN 0.330 nan 8.210 nan 0.000 0.410 118 H N 1.137 120.294 119.070 0.144 0.000 2.319 118 H HA -0.183 4.377 4.556 0.007 0.000 0.297 118 H C 2.329 177.923 175.328 0.442 0.000 1.097 118 H CA 2.229 58.450 56.048 0.289 0.000 1.285 118 H CB 0.203 30.115 29.762 0.251 0.000 1.368 118 H HN 0.370 nan 8.280 nan 0.000 0.495 119 S N -0.310 115.591 115.700 0.335 0.000 2.575 119 S HA -0.021 4.453 4.470 0.007 0.000 0.215 119 S C 2.110 176.845 174.600 0.226 0.000 0.966 119 S CA 0.547 58.990 58.200 0.404 0.000 0.911 119 S CB 0.316 63.710 63.200 0.324 0.000 0.780 119 S HN 0.184 nan 8.310 nan 0.000 0.514 120 K N 2.280 122.749 120.400 0.115 0.000 2.007 120 K HA 0.169 4.494 4.320 0.007 0.000 0.206 120 K C -2.046 174.521 176.600 -0.056 0.000 1.047 120 K CA 0.495 56.802 56.287 0.033 0.000 0.937 120 K CB -1.885 30.626 32.500 0.018 0.000 0.718 120 K HN 0.537 nan 8.250 nan 0.000 0.438 121 P HA 0.180 nan 4.420 nan 0.000 0.272 121 P C -0.767 176.274 177.300 -0.430 0.000 1.230 121 P CA -0.398 62.466 63.100 -0.394 0.000 0.788 121 P CB 0.271 31.564 31.700 -0.678 0.000 0.949 122 L N 2.975 124.002 121.223 -0.327 0.000 2.278 122 L HA 0.269 4.614 4.340 0.007 0.000 0.287 122 L C -0.763 175.965 176.870 -0.237 0.000 1.072 122 L CA -0.243 54.462 54.840 -0.226 0.000 0.819 122 L CB -0.953 40.976 42.059 -0.217 0.000 1.176 122 L HN 0.216 nan 8.230 nan 0.000 0.435 123 Y N 3.790 124.107 120.300 0.027 0.000 2.320 123 Y HA 0.496 5.051 4.550 0.007 0.000 0.324 123 Y C 0.455 176.479 175.900 0.208 0.000 1.190 123 Y CA -0.525 57.636 58.100 0.102 0.000 1.215 123 Y CB 0.911 39.426 38.460 0.093 0.000 1.221 123 Y HN 0.522 nan 8.280 nan 0.000 0.486 124 R N 1.025 121.773 120.500 0.414 0.000 2.265 124 R HA 0.600 4.945 4.340 0.007 0.000 0.319 124 R C -1.663 174.847 176.300 0.350 0.000 1.006 124 R CA -0.719 55.633 56.100 0.420 0.000 0.880 124 R CB 0.659 31.187 30.300 0.379 0.000 1.077 124 R HN 0.421 nan 8.270 nan 0.000 0.454 125 V N 5.988 126.037 119.914 0.224 0.000 2.421 125 V HA -0.023 4.101 4.120 0.007 0.000 0.271 125 V C 0.232 176.413 176.094 0.144 0.000 1.031 125 V CA -0.059 62.304 62.300 0.105 0.000 1.032 125 V CB -0.646 31.187 31.823 0.017 0.000 1.009 125 V HN 0.926 nan 8.190 nan 0.000 0.477 126 Y N 3.830 124.226 120.300 0.160 0.000 2.462 126 Y HA 0.600 5.155 4.550 0.007 0.000 0.253 126 Y C -0.055 175.976 175.900 0.217 0.000 1.095 126 Y CA -1.029 57.169 58.100 0.164 0.000 1.283 126 Y CB 0.333 38.891 38.460 0.163 0.000 1.138 126 Y HN 0.385 nan 8.280 nan 0.000 0.522 127 F N 1.019 120.819 119.950 -0.250 0.000 2.672 127 F HA 0.632 5.163 4.527 0.007 0.000 0.311 127 F C -2.217 173.520 175.800 -0.106 0.000 1.113 127 F CA -1.756 56.149 58.000 -0.157 0.000 0.996 127 F CB 1.418 40.243 39.000 -0.291 0.000 1.286 127 F HN -0.191 nan 8.300 nan 0.000 0.441 128 L N 4.281 125.163 121.223 -0.568 0.000 2.362 128 L HA 0.858 5.203 4.340 0.007 0.000 0.271 128 L C -0.014 176.538 176.870 -0.530 0.000 1.002 128 L CA -0.961 53.647 54.840 -0.386 0.000 0.818 128 L CB 2.073 43.886 42.059 -0.409 0.000 1.298 128 L HN 0.807 nan 8.230 nan 0.000 0.420 129 G N 1.176 109.869 108.800 -0.178 0.000 2.453 129 G HA2 0.760 4.724 3.960 0.007 0.000 0.323 129 G HA3 0.760 4.724 3.960 0.007 0.000 0.323 129 G C -1.515 173.181 174.900 -0.340 0.000 1.198 129 G CA -0.329 44.724 45.100 -0.077 0.000 0.959 129 G HN 0.271 nan 8.290 nan 0.000 0.482 130 F N 0.247 120.274 119.950 0.127 0.000 2.520 130 F HA 0.535 5.067 4.527 0.007 0.000 0.322 130 F C 0.596 176.440 175.800 0.073 0.000 1.103 130 F CA -0.745 57.330 58.000 0.125 0.000 0.926 130 F CB 2.096 41.169 39.000 0.121 0.000 1.154 130 F HN 0.324 nan 8.300 nan 0.000 0.453 131 L N 2.591 123.950 121.223 0.227 0.000 3.468 131 L HA -0.130 4.214 4.340 0.007 0.000 0.537 131 L C -2.552 174.366 176.870 0.080 0.000 1.321 131 L CA -0.528 54.396 54.840 0.140 0.000 0.899 131 L CB -1.749 40.398 42.059 0.147 0.000 1.635 131 L HN 0.418 nan 8.230 nan 0.000 0.856 132 P HA 0.467 nan 4.420 nan 0.000 0.296 132 P C 0.263 177.519 177.300 -0.073 0.000 1.310 132 P CA -0.165 62.938 63.100 0.006 0.000 0.900 132 P CB 1.466 33.169 31.700 0.005 0.000 1.111 133 G N 1.301 109.995 108.800 -0.177 0.000 2.353 133 G HA2 0.295 4.260 3.960 0.007 0.000 0.239 133 G HA3 0.295 4.260 3.960 0.007 0.000 0.239 133 G C -1.229 173.232 174.900 -0.732 0.000 1.295 133 G CA 0.098 44.828 45.100 -0.616 0.000 0.884 133 G HN 0.449 nan 8.290 nan 0.000 0.537 134 F N 1.776 121.182 119.950 -0.906 0.000 2.581 134 F HA 0.621 5.153 4.527 0.008 0.000 0.311 134 F C -0.107 175.133 175.800 -0.934 0.000 1.113 134 F CA -0.887 56.505 58.000 -1.014 0.000 0.935 134 F CB 2.058 40.470 39.000 -0.981 0.000 1.232 134 F HN 0.724 nan 8.300 nan 0.000 0.445 135 A N 4.809 126.666 122.820 -1.604 0.000 2.304 135 A HA 0.700 5.024 4.320 0.007 0.000 0.323 135 A C -2.109 174.853 177.584 -1.036 0.000 1.195 135 A CA -0.335 51.005 52.037 -1.162 0.000 0.826 135 A CB 0.359 18.339 19.000 -1.700 0.000 1.184 135 A HN 0.740 nan 8.150 nan 0.000 0.496 136 Y N 1.563 121.554 120.300 -0.516 0.000 2.393 136 Y HA 0.641 5.196 4.550 0.008 0.000 0.341 136 Y C -0.034 175.546 175.900 -0.533 0.000 0.988 136 Y CA -0.443 57.431 58.100 -0.377 0.000 1.078 136 Y CB 1.921 40.082 38.460 -0.499 0.000 1.203 136 Y HN 0.543 nan 8.280 nan 0.000 0.453 137 L N 2.014 123.277 121.223 0.068 0.000 2.350 137 L HA 0.912 5.256 4.340 0.007 0.000 0.260 137 L C 0.012 177.270 176.870 0.648 0.000 1.015 137 L CA -1.089 53.922 54.840 0.285 0.000 0.821 137 L CB 2.501 44.693 42.059 0.222 0.000 1.370 137 L HN 0.764 nan 8.230 nan 0.000 0.416 138 G N -1.383 107.806 108.800 0.648 0.000 2.519 138 G HA2 0.563 4.528 3.960 0.007 0.000 0.307 138 G HA3 0.563 4.528 3.960 0.007 0.000 0.307 138 G C 0.263 175.429 174.900 0.444 0.000 1.266 138 G CA 0.005 45.408 45.100 0.505 0.000 0.970 138 G HN 0.950 nan 8.290 nan 0.000 0.481 139 G N -0.232 108.748 108.800 0.300 0.000 2.192 139 G HA2 -0.196 3.769 3.960 0.007 0.000 0.193 139 G HA3 -0.196 3.769 3.960 0.007 0.000 0.193 139 G C 0.565 175.536 174.900 0.118 0.000 0.999 139 G CA 0.213 45.404 45.100 0.152 0.000 0.659 139 G HN 0.832 nan 8.290 nan 0.000 0.503 140 M N 2.185 121.990 119.600 0.342 0.000 2.252 140 M HA 0.237 4.721 4.480 0.007 0.000 0.348 140 M C 0.167 176.567 176.300 0.168 0.000 1.334 140 M CA -0.043 55.475 55.300 0.364 0.000 1.071 140 M CB 0.340 33.176 32.600 0.393 0.000 1.763 140 M HN 0.195 nan 8.290 nan 0.000 0.452 141 D N 4.161 124.633 120.400 0.121 0.000 2.487 141 D HA -0.050 4.595 4.640 0.007 0.000 0.243 141 D C 0.475 176.839 176.300 0.107 0.000 1.154 141 D CA 0.506 54.558 54.000 0.086 0.000 0.876 141 D CB 0.683 41.525 40.800 0.070 0.000 1.161 141 D HN 0.668 nan 8.370 nan 0.000 0.478 142 E N 2.779 123.028 120.200 0.081 0.000 2.333 142 E HA -0.173 4.181 4.350 0.007 0.000 0.198 142 E C 1.586 178.237 176.600 0.084 0.000 1.007 142 E CA 0.506 56.954 56.400 0.080 0.000 0.845 142 E CB 0.239 29.974 29.700 0.057 0.000 0.766 142 E HN 0.418 nan 8.360 nan 0.000 0.507 143 R N 0.605 121.153 120.500 0.080 0.000 2.237 143 R HA -0.059 4.285 4.340 0.007 0.000 0.219 143 R C 2.124 178.485 176.300 0.101 0.000 1.080 143 R CA 0.901 57.047 56.100 0.077 0.000 0.995 143 R CB -0.232 30.104 30.300 0.061 0.000 0.875 143 R HN 0.337 nan 8.270 nan 0.000 0.462 144 I N -3.103 117.542 120.570 0.125 0.000 3.904 144 I HA 0.347 4.522 4.170 0.007 0.000 0.333 144 I C 0.311 176.513 176.117 0.142 0.000 1.361 144 I CA -0.626 60.763 61.300 0.147 0.000 1.116 144 I CB 0.358 38.467 38.000 0.182 0.000 1.028 144 I HN -0.215 nan 8.210 nan 0.000 0.398 145 A N 1.538 124.434 122.820 0.126 0.000 2.567 145 A HA 0.454 4.779 4.320 0.007 0.000 0.240 145 A C 0.227 177.853 177.584 0.070 0.000 1.053 145 A CA 0.825 52.919 52.037 0.094 0.000 0.755 145 A CB -0.293 18.763 19.000 0.094 0.000 0.978 145 A HN 0.504 nan 8.150 nan 0.000 0.507 146 T N 5.338 119.867 114.554 -0.042 0.000 3.172 146 T HA 0.504 4.858 4.350 0.007 0.000 0.320 146 T C -2.955 171.599 174.700 -0.244 0.000 1.085 146 T CA -0.579 61.390 62.100 -0.219 0.000 1.052 146 T CB 1.883 70.681 68.868 -0.116 0.000 1.107 146 T HN 0.584 nan 8.240 nan 0.000 0.458 147 P HA 0.245 nan 4.420 nan 0.000 0.270 147 P C -0.064 177.104 177.300 -0.220 0.000 1.223 147 P CA -0.491 62.482 63.100 -0.212 0.000 0.785 147 P CB 0.939 32.559 31.700 -0.134 0.000 0.923 148 R N 0.335 120.717 120.500 -0.197 0.000 2.863 148 R HA 0.215 4.560 4.340 0.007 0.000 0.273 148 R C 0.493 176.704 176.300 -0.147 0.000 1.057 148 R CA -0.549 55.453 56.100 -0.163 0.000 1.191 148 R CB -0.291 29.942 30.300 -0.111 0.000 1.104 148 R HN 0.431 nan 8.270 nan 0.000 0.519 149 L N 1.455 122.608 121.223 -0.117 0.000 2.483 149 L HA -0.063 4.281 4.340 0.007 0.000 0.275 149 L C 1.616 178.436 176.870 -0.083 0.000 1.220 149 L CA 0.040 54.800 54.840 -0.134 0.000 0.833 149 L CB 0.406 42.404 42.059 -0.101 0.000 1.102 149 L HN 0.653 nan 8.230 nan 0.000 0.490 150 E N 1.531 121.682 120.200 -0.082 0.000 2.150 150 E HA -0.057 4.297 4.350 0.007 0.000 0.193 150 E C 0.384 176.968 176.600 -0.028 0.000 0.985 150 E CA 1.199 57.572 56.400 -0.044 0.000 0.814 150 E CB 0.154 29.834 29.700 -0.033 0.000 0.752 150 E HN 0.513 nan 8.360 nan 0.000 0.466 151 K N 0.874 121.254 120.400 -0.032 0.000 2.443 151 K HA 0.524 4.848 4.320 0.007 0.000 0.252 151 K C -2.854 173.735 176.600 -0.019 0.000 0.933 151 K CA -1.948 54.328 56.287 -0.019 0.000 0.792 151 K CB 0.711 33.199 32.500 -0.021 0.000 1.185 151 K HN -0.118 nan 8.250 nan 0.000 0.425 152 P HA 0.148 nan 4.420 nan 0.000 0.266 152 P C -0.361 176.929 177.300 -0.018 0.000 1.195 152 P CA -0.327 62.776 63.100 0.005 0.000 0.768 152 P CB 0.458 32.170 31.700 0.020 0.000 0.838 153 R N 1.668 122.148 120.500 -0.033 0.000 2.694 153 R HA 0.163 4.507 4.340 0.007 0.000 0.268 153 R C 1.284 177.552 176.300 -0.054 0.000 1.061 153 R CA -0.340 55.728 56.100 -0.053 0.000 1.133 153 R CB 0.210 30.461 30.300 -0.081 0.000 1.020 153 R HN 0.521 nan 8.270 nan 0.000 0.475 154 L N 1.023 122.216 121.223 -0.050 0.000 2.416 154 L HA 0.086 4.431 4.340 0.007 0.000 0.216 154 L C 0.356 177.196 176.870 -0.051 0.000 1.098 154 L CA 0.990 55.806 54.840 -0.040 0.000 0.840 154 L CB 0.150 42.193 42.059 -0.027 0.000 0.981 154 L HN 0.432 nan 8.230 nan 0.000 0.462 155 K N 0.249 120.606 120.400 -0.071 0.000 2.687 155 K HA 0.394 4.719 4.320 0.007 0.000 0.249 155 K C -1.470 175.058 176.600 -0.120 0.000 0.994 155 K CA -0.245 55.996 56.287 -0.077 0.000 0.913 155 K CB 2.765 35.236 32.500 -0.048 0.000 1.202 155 K HN -0.272 nan 8.250 nan 0.000 0.460 156 V N 4.846 124.645 119.914 -0.191 0.000 2.398 156 V HA 0.370 4.494 4.120 0.007 0.000 0.286 156 V C -2.123 173.867 176.094 -0.174 0.000 1.026 156 V CA -2.162 59.973 62.300 -0.275 0.000 0.868 156 V CB 1.416 32.845 31.823 -0.657 0.000 0.982 156 V HN 0.605 nan 8.190 nan 0.000 0.443 157 P HA 0.203 nan 4.420 nan 0.000 0.271 157 P C -0.272 177.029 177.300 0.002 0.000 1.218 157 P CA -0.173 62.914 63.100 -0.021 0.000 0.780 157 P CB 0.613 32.325 31.700 0.021 0.000 0.901 158 A N 2.329 125.171 122.820 0.036 0.000 2.584 158 A HA 0.335 4.660 4.320 0.007 0.000 0.239 158 A C 1.550 179.170 177.584 0.060 0.000 1.043 158 A CA 1.071 53.141 52.037 0.055 0.000 0.756 158 A CB -1.620 17.415 19.000 0.057 0.000 0.963 158 A HN 0.929 nan 8.150 nan 0.000 0.511 159 G N 1.710 110.554 108.800 0.073 0.000 2.213 159 G HA2 -0.195 3.769 3.960 0.007 0.000 0.236 159 G HA3 -0.195 3.769 3.960 0.007 0.000 0.236 159 G C 0.463 175.356 174.900 -0.012 0.000 0.991 159 G CA 0.246 45.339 45.100 -0.012 0.000 0.629 159 G HN 1.423 nan 8.290 nan 0.000 0.517 160 S N 0.184 115.928 115.700 0.073 0.000 2.537 160 S HA 0.420 4.895 4.470 0.007 0.000 0.286 160 S C 0.455 175.149 174.600 0.157 0.000 1.299 160 S CA 0.037 58.284 58.200 0.080 0.000 1.067 160 S CB 2.072 65.295 63.200 0.039 0.000 0.864 160 S HN 0.738 nan 8.310 nan 0.000 0.494 161 V N 3.569 123.490 119.914 0.011 0.000 2.350 161 V HA 0.676 4.801 4.120 0.007 0.000 0.276 161 V C 0.819 176.957 176.094 0.073 0.000 1.028 161 V CA -0.208 62.066 62.300 -0.042 0.000 0.860 161 V CB 1.000 32.596 31.823 -0.378 0.000 0.990 161 V HN 0.997 nan 8.190 nan 0.000 0.453 162 G N 4.438 113.404 108.800 0.277 0.000 2.816 162 G HA2 0.839 4.803 3.960 0.007 0.000 0.288 162 G HA3 0.839 4.803 3.960 0.007 0.000 0.288 162 G C -1.237 173.969 174.900 0.510 0.000 1.334 162 G CA -0.720 44.632 45.100 0.420 0.000 0.978 162 G HN 0.530 nan 8.290 nan 0.000 0.493 163 I N -0.088 120.680 120.570 0.329 0.000 2.646 163 I HA 0.665 4.839 4.170 0.007 0.000 0.299 163 I C -0.238 175.698 176.117 -0.301 0.000 1.036 163 I CA -0.999 60.353 61.300 0.086 0.000 1.074 163 I CB 2.478 40.528 38.000 0.083 0.000 1.258 163 I HN 0.646 nan 8.210 nan 0.000 0.430 164 A N 4.027 126.434 122.820 -0.689 0.000 2.509 164 A HA 0.665 4.989 4.320 0.007 0.000 0.282 164 A C 0.141 177.404 177.584 -0.535 0.000 1.054 164 A CA 0.082 51.573 52.037 -0.910 0.000 0.820 164 A CB 0.713 18.438 19.000 -2.126 0.000 1.333 164 A HN 1.148 nan 8.150 nan 0.000 0.409 165 G N 2.634 111.257 108.800 -0.295 0.000 2.672 165 G HA2 -0.367 3.598 3.960 0.007 0.000 0.324 165 G HA3 -0.367 3.598 3.960 0.007 0.000 0.324 165 G C 0.752 175.613 174.900 -0.065 0.000 1.286 165 G CA 1.096 46.113 45.100 -0.137 0.000 1.004 165 G HN 1.040 nan 8.290 nan 0.000 0.548 166 K N 1.373 121.763 120.400 -0.016 0.000 2.522 166 K HA 0.163 4.488 4.320 0.007 0.000 0.194 166 K C 0.752 177.414 176.600 0.103 0.000 1.026 166 K CA 0.373 56.690 56.287 0.051 0.000 1.119 166 K CB 0.208 32.742 32.500 0.057 0.000 0.856 166 K HN 0.383 nan 8.250 nan 0.000 0.513 167 Q N 0.247 120.080 119.800 0.056 0.000 2.306 167 Q HA 0.266 4.610 4.340 0.007 0.000 0.265 167 Q C -0.448 175.684 176.000 0.220 0.000 1.022 167 Q CA -0.240 55.676 55.803 0.189 0.000 0.853 167 Q CB 2.353 31.208 28.738 0.194 0.000 1.327 167 Q HN -0.076 nan 8.270 nan 0.000 0.449 168 T N -0.437 114.367 114.554 0.416 0.000 2.916 168 T HA 0.877 5.232 4.350 0.007 0.000 0.292 168 T C -0.624 174.383 174.700 0.512 0.000 1.064 168 T CA 0.043 62.440 62.100 0.495 0.000 1.011 168 T CB 1.778 70.882 68.868 0.394 0.000 1.152 168 T HN 0.812 nan 8.240 nan 0.000 0.510 169 G N 0.495 109.509 108.800 0.356 0.000 2.321 169 G HA2 0.495 4.460 3.960 0.007 0.000 0.296 169 G HA3 0.495 4.460 3.960 0.007 0.000 0.296 169 G C -2.408 172.325 174.900 -0.278 0.000 1.287 169 G CA -0.249 44.767 45.100 -0.140 0.000 0.846 169 G HN 1.015 nan 8.290 nan 0.000 0.508 170 W N -1.139 119.523 121.300 -1.062 0.000 3.127 170 W HA 0.752 5.417 4.660 0.009 0.000 0.330 170 W C -1.654 174.065 176.519 -1.334 0.000 1.187 170 W CA -2.110 54.719 57.345 -0.861 0.000 1.198 170 W CB 0.682 29.901 29.460 -0.402 0.000 1.408 170 W HN 0.556 nan 8.180 nan 0.000 0.529 171 Y N 3.078 123.127 120.300 -0.418 0.000 2.650 171 Y HA 0.334 4.888 4.550 0.007 0.000 0.342 171 Y C 1.457 177.269 175.900 -0.146 0.000 1.110 171 Y CA 0.657 58.608 58.100 -0.249 0.000 1.438 171 Y CB 0.832 39.244 38.460 -0.080 0.000 1.181 171 Y HN 0.759 nan 8.280 nan 0.000 0.526 172 A N 4.596 127.252 122.820 -0.274 0.000 1.970 172 A HA 0.100 4.425 4.320 0.007 0.000 0.216 172 A C 0.706 178.245 177.584 -0.076 0.000 1.170 172 A CA 1.098 52.988 52.037 -0.246 0.000 0.645 172 A CB -0.369 17.968 19.000 -1.105 0.000 0.816 172 A HN 0.799 nan 8.150 nan 0.000 0.447 173 I N -5.026 115.507 120.570 -0.061 0.000 3.264 173 I HA 0.492 4.667 4.170 0.007 0.000 0.315 173 I C -0.282 175.854 176.117 0.031 0.000 1.154 173 I CA -1.084 60.221 61.300 0.009 0.000 0.962 173 I CB 1.503 39.510 38.000 0.012 0.000 1.265 173 I HN 0.023 nan 8.210 nan 0.000 0.463 174 E N 1.871 122.085 120.200 0.023 0.000 2.415 174 E HA 0.369 4.724 4.350 0.007 0.000 0.263 174 E C -1.048 175.552 176.600 0.001 0.000 0.995 174 E CA 0.229 56.629 56.400 0.001 0.000 0.915 174 E CB 0.551 30.253 29.700 0.003 0.000 0.951 174 E HN 0.793 nan 8.360 nan 0.000 0.449 175 S N 3.414 119.097 115.700 -0.028 0.000 2.611 175 S HA 0.451 4.925 4.470 0.007 0.000 0.270 175 S C -2.947 171.621 174.600 -0.054 0.000 1.131 175 S CA -1.381 56.817 58.200 -0.003 0.000 0.826 175 S CB 1.513 64.753 63.200 0.066 0.000 1.095 175 S HN 0.391 nan 8.310 nan 0.000 0.461 176 P HA 0.626 nan 4.420 nan 0.000 0.276 176 P C -0.047 177.253 177.300 0.001 0.000 1.244 176 P CA 0.019 63.097 63.100 -0.035 0.000 0.801 176 P CB 0.761 32.456 31.700 -0.008 0.000 1.006 177 G N -0.912 107.876 108.800 -0.019 0.000 2.473 177 G HA2 0.451 4.415 3.960 0.007 0.000 0.298 177 G HA3 0.451 4.415 3.960 0.007 0.000 0.298 177 G C -0.371 174.600 174.900 0.117 0.000 1.575 177 G CA -0.300 44.867 45.100 0.112 0.000 0.846 177 G HN 0.520 nan 8.290 nan 0.000 0.585 178 G N -0.509 108.433 108.800 0.235 0.000 3.805 178 G HA2 0.400 4.365 3.960 0.007 0.000 0.290 178 G HA3 0.400 4.365 3.960 0.007 0.000 0.290 178 G C -0.141 174.912 174.900 0.256 0.000 1.077 178 G CA -0.495 44.709 45.100 0.175 0.000 0.852 178 G HN 0.379 nan 8.290 nan 0.000 0.531 179 W N 1.091 122.450 121.300 0.098 0.000 2.184 179 W HA 0.486 5.150 4.660 0.007 0.000 0.338 179 W C 0.448 177.002 176.519 0.058 0.000 1.257 179 W CA -1.139 56.275 57.345 0.116 0.000 1.243 179 W CB 0.637 30.258 29.460 0.269 0.000 1.122 179 W HN -0.132 nan 8.180 nan 0.000 0.585 180 R N 3.633 124.233 120.500 0.167 0.000 2.288 180 R HA 0.146 4.490 4.340 0.007 0.000 0.330 180 R C -0.309 176.076 176.300 0.142 0.000 1.069 180 R CA -0.375 55.775 56.100 0.083 0.000 0.941 180 R CB -0.393 29.924 30.300 0.029 0.000 0.998 180 R HN 0.215 nan 8.270 nan 0.000 0.452 181 I N 5.960 126.592 120.570 0.104 0.000 2.352 181 I HA 0.091 4.265 4.170 0.007 0.000 0.290 181 I C 1.706 177.846 176.117 0.039 0.000 1.036 181 I CA -0.151 61.199 61.300 0.084 0.000 1.336 181 I CB 0.556 38.582 38.000 0.042 0.000 1.407 181 I HN 0.607 nan 8.210 nan 0.000 0.497 182 I N 2.343 122.911 120.570 -0.002 0.000 4.154 182 I HA 0.643 4.817 4.170 0.007 0.000 0.334 182 I C 0.557 176.636 176.117 -0.064 0.000 1.371 182 I CA -0.062 61.234 61.300 -0.008 0.000 1.110 182 I CB 0.944 38.931 38.000 -0.021 0.000 1.085 182 I HN 0.541 nan 8.210 nan 0.000 0.398 183 G N 1.085 109.789 108.800 -0.159 0.000 2.368 183 G HA2 0.520 4.484 3.960 0.007 0.000 0.293 183 G HA3 0.520 4.484 3.960 0.007 0.000 0.293 183 G C -2.017 172.725 174.900 -0.263 0.000 1.467 183 G CA -0.953 43.956 45.100 -0.319 0.000 0.804 183 G HN 0.245 nan 8.290 nan 0.000 0.535 184 R N -0.395 119.914 120.500 -0.317 0.000 2.698 184 R HA 0.682 5.026 4.340 0.007 0.000 0.275 184 R C -1.048 175.129 176.300 -0.206 0.000 1.001 184 R CA -0.864 55.122 56.100 -0.190 0.000 0.896 184 R CB 1.717 31.995 30.300 -0.037 0.000 1.218 184 R HN 0.458 nan 8.270 nan 0.000 0.462 185 I N 5.611 126.049 120.570 -0.219 0.000 2.353 185 I HA 0.298 4.472 4.170 0.007 0.000 0.293 185 I C -1.385 174.506 176.117 -0.377 0.000 0.992 185 I CA -2.036 59.063 61.300 -0.335 0.000 1.268 185 I CB 2.040 39.742 38.000 -0.497 0.000 1.387 185 I HN 0.573 nan 8.210 nan 0.000 0.478 186 P HA 0.045 nan 4.420 nan 0.000 0.228 186 P C 0.384 177.382 177.300 -0.503 0.000 1.166 186 P CA 0.465 62.923 63.100 -1.071 0.000 0.812 186 P CB 0.486 31.218 31.700 -1.613 0.000 0.857 187 L N 0.842 121.843 121.223 -0.371 0.000 2.506 187 L HA 0.089 4.433 4.340 0.007 0.000 0.281 187 L C 1.331 178.123 176.870 -0.131 0.000 1.228 187 L CA -0.096 54.614 54.840 -0.215 0.000 0.850 187 L CB -0.108 41.834 42.059 -0.195 0.000 1.110 187 L HN -0.115 nan 8.230 nan 0.000 0.496 188 R N 1.185 121.654 120.500 -0.052 0.000 2.308 188 R HA 0.054 4.398 4.340 0.007 0.000 0.325 188 R C 1.152 177.505 176.300 0.088 0.000 1.161 188 R CA 0.113 56.229 56.100 0.027 0.000 1.022 188 R CB 0.435 30.760 30.300 0.040 0.000 1.091 188 R HN 0.856 nan 8.270 nan 0.000 0.497 189 T N 1.296 115.948 114.554 0.164 0.000 2.951 189 T HA 0.012 4.366 4.350 0.007 0.000 0.268 189 T C 0.483 175.491 174.700 0.512 0.000 1.073 189 T CA 0.758 63.056 62.100 0.331 0.000 1.134 189 T CB 0.006 69.175 68.868 0.503 0.000 0.884 189 T HN 0.319 nan 8.240 nan 0.000 0.479 190 F N 1.531 121.549 119.950 0.114 0.000 2.507 190 F HA 0.586 5.117 4.527 0.007 0.000 0.325 190 F C -0.012 175.843 175.800 0.092 0.000 1.116 190 F CA -1.481 56.586 58.000 0.112 0.000 0.930 190 F CB 1.709 40.772 39.000 0.105 0.000 1.146 190 F HN -0.018 nan 8.300 nan 0.000 0.447 191 N N 5.144 123.979 118.700 0.224 0.000 2.664 191 N HA 0.245 4.990 4.740 0.007 0.000 0.268 191 N C -3.148 172.423 175.510 0.101 0.000 1.222 191 N CA -1.935 51.197 53.050 0.138 0.000 0.805 191 N CB 2.086 40.625 38.487 0.087 0.000 1.399 191 N HN 0.105 nan 8.380 nan 0.000 0.547 192 P HA 0.196 nan 4.420 nan 0.000 0.270 192 P C 0.722 178.040 177.300 0.030 0.000 1.223 192 P CA 0.670 63.804 63.100 0.056 0.000 0.785 192 P CB 0.614 32.350 31.700 0.059 0.000 0.923 193 G N 0.152 108.956 108.800 0.007 0.000 2.166 193 G HA2 -0.207 3.757 3.960 0.007 0.000 0.260 193 G HA3 -0.207 3.757 3.960 0.007 0.000 0.260 193 G C 0.131 175.034 174.900 0.006 0.000 0.986 193 G CA 0.188 45.291 45.100 0.005 0.000 0.683 193 G HN 0.597 nan 8.290 nan 0.000 0.527 194 K N -0.079 120.324 120.400 0.005 0.000 2.259 194 K HA 0.645 4.970 4.320 0.007 0.000 0.252 194 K C -0.244 176.345 176.600 -0.019 0.000 0.936 194 K CA -0.682 55.603 56.287 -0.004 0.000 0.810 194 K CB 2.556 35.058 32.500 0.004 0.000 1.143 194 K HN 0.091 nan 8.250 nan 0.000 0.427 195 V N 4.834 124.734 119.914 -0.024 0.000 2.357 195 V HA 0.278 4.403 4.120 0.007 0.000 0.284 195 V C -1.430 174.641 176.094 -0.037 0.000 1.018 195 V CA -1.461 60.818 62.300 -0.036 0.000 0.841 195 V CB 1.025 32.826 31.823 -0.036 0.000 0.991 195 V HN 0.738 nan 8.190 nan 0.000 0.437 196 P HA 0.384 nan 4.420 nan 0.000 0.274 196 P C -2.310 174.954 177.300 -0.060 0.000 1.246 196 P CA -1.507 61.556 63.100 -0.062 0.000 0.795 196 P CB 0.937 32.594 31.700 -0.072 0.000 1.006 197 P HA -0.005 nan 4.420 nan 0.000 0.236 197 P C 0.133 177.390 177.300 -0.070 0.000 1.177 197 P CA 0.489 63.569 63.100 -0.034 0.000 0.773 197 P CB 0.201 31.882 31.700 -0.032 0.000 0.878 198 S N -0.075 115.495 115.700 -0.216 0.000 2.532 198 S HA 0.446 4.921 4.470 0.007 0.000 0.301 198 S C 1.136 175.599 174.600 -0.229 0.000 1.083 198 S CA -0.880 57.016 58.200 -0.506 0.000 1.025 198 S CB 1.184 63.686 63.200 -1.163 0.000 1.056 198 S HN 0.044 nan 8.310 nan 0.000 0.494 199 I N -0.198 120.306 120.570 -0.111 0.000 3.176 199 I HA 0.173 4.347 4.170 0.007 0.000 0.275 199 I C 0.409 176.507 176.117 -0.031 0.000 1.298 199 I CA -0.017 61.261 61.300 -0.036 0.000 1.445 199 I CB -0.595 37.411 38.000 0.009 0.000 1.075 199 I HN 0.481 nan 8.210 nan 0.000 0.482 200 V N -0.088 119.799 119.914 -0.045 0.000 2.925 200 V HA 0.688 4.813 4.120 0.007 0.000 0.311 200 V C -1.117 174.916 176.094 -0.101 0.000 1.104 200 V CA -0.824 61.460 62.300 -0.026 0.000 0.954 200 V CB 2.485 34.369 31.823 0.102 0.000 1.022 200 V HN 0.168 nan 8.190 nan 0.000 0.427 201 L N 3.055 124.222 121.223 -0.094 0.000 2.371 201 L HA 0.662 5.006 4.340 0.007 0.000 0.262 201 L C -2.576 174.245 176.870 -0.082 0.000 1.006 201 L CA -2.177 52.602 54.840 -0.102 0.000 0.818 201 L CB 3.005 45.012 42.059 -0.086 0.000 1.354 201 L HN 0.449 nan 8.230 nan 0.000 0.415 202 P HA 0.018 nan 4.420 nan 0.000 0.260 202 P C 0.647 177.928 177.300 -0.031 0.000 1.172 202 P CA 1.176 64.259 63.100 -0.028 0.000 0.760 202 P CB 0.493 32.186 31.700 -0.011 0.000 0.773 203 G N 2.126 110.913 108.800 -0.021 0.000 2.254 203 G HA2 -0.182 3.783 3.960 0.007 0.000 0.225 203 G HA3 -0.182 3.783 3.960 0.007 0.000 0.225 203 G C 0.055 174.797 174.900 -0.263 0.000 1.003 203 G CA -0.303 44.751 45.100 -0.078 0.000 0.622 203 G HN 0.493 nan 8.290 nan 0.000 0.507 204 D N 0.280 120.543 120.400 -0.228 0.000 2.362 204 D HA 0.508 5.153 4.640 0.007 0.000 0.238 204 D C 0.233 176.363 176.300 -0.282 0.000 1.212 204 D CA 0.486 54.297 54.000 -0.315 0.000 0.902 204 D CB 0.254 40.974 40.800 -0.135 0.000 1.180 204 D HN 0.265 nan 8.370 nan 0.000 0.445 205 Y N -0.953 119.372 120.300 0.042 0.000 2.487 205 Y HA 0.561 5.116 4.550 0.007 0.000 0.337 205 Y C 0.233 176.152 175.900 0.030 0.000 1.076 205 Y CA -1.117 57.013 58.100 0.050 0.000 1.115 205 Y CB 1.190 39.670 38.460 0.033 0.000 1.235 205 Y HN -0.058 nan 8.280 nan 0.000 0.468 206 V N 2.120 122.160 119.914 0.211 0.000 2.656 206 V HA 0.509 4.634 4.120 0.007 0.000 0.307 206 V C -0.901 175.171 176.094 -0.036 0.000 1.051 206 V CA -1.092 61.218 62.300 0.016 0.000 0.893 206 V CB 2.058 33.811 31.823 -0.116 0.000 0.999 206 V HN 0.551 nan 8.190 nan 0.000 0.426 207 K N 3.805 124.145 120.400 -0.100 0.000 2.450 207 K HA 0.578 4.903 4.320 0.007 0.000 0.257 207 K C -1.246 175.309 176.600 -0.074 0.000 0.953 207 K CA -0.455 55.812 56.287 -0.034 0.000 0.844 207 K CB 0.589 33.103 32.500 0.023 0.000 1.103 207 K HN 0.304 nan 8.250 nan 0.000 0.429 208 F N 2.824 122.906 119.950 0.220 0.000 2.399 208 F HA 0.337 4.868 4.527 0.007 0.000 0.342 208 F C 0.306 176.217 175.800 0.185 0.000 1.106 208 F CA -0.529 57.581 58.000 0.183 0.000 1.196 208 F CB 1.078 40.255 39.000 0.296 0.000 1.163 208 F HN 0.065 nan 8.300 nan 0.000 0.547 209 V N 4.596 124.710 119.914 0.333 0.000 2.357 209 V HA 0.289 4.414 4.120 0.007 0.000 0.281 209 V C -2.359 173.871 176.094 0.227 0.000 1.015 209 V CA -2.130 60.298 62.300 0.214 0.000 0.827 209 V CB 1.290 33.174 31.823 0.101 0.000 1.018 209 V HN 0.505 nan 8.190 nan 0.000 0.432 210 P HA 0.199 nan 4.420 nan 0.000 0.263 210 P C -0.281 177.108 177.300 0.147 0.000 1.195 210 P CA 0.479 63.767 63.100 0.312 0.000 0.762 210 P CB 0.373 32.192 31.700 0.199 0.000 0.799 211 I N -0.316 120.311 120.570 0.094 0.000 3.067 211 I HA 0.655 4.829 4.170 0.007 0.000 0.312 211 I C -0.357 175.783 176.117 0.039 0.000 1.073 211 I CA -1.509 59.813 61.300 0.037 0.000 1.016 211 I CB 2.241 40.228 38.000 -0.020 0.000 1.227 211 I HN 0.113 nan 8.210 nan 0.000 0.456 212 D N 0.747 121.175 120.400 0.047 0.000 2.388 212 D HA 0.133 4.778 4.640 0.007 0.000 0.254 212 D C 0.694 177.042 176.300 0.080 0.000 1.111 212 D CA -0.556 53.486 54.000 0.071 0.000 0.993 212 D CB 0.952 41.804 40.800 0.087 0.000 1.118 212 D HN 0.803 nan 8.370 nan 0.000 0.502 213 E N -0.629 119.665 120.200 0.157 0.000 2.233 213 E HA -0.308 4.046 4.350 0.007 0.000 0.199 213 E C 1.855 178.636 176.600 0.301 0.000 1.004 213 E CA 2.282 58.841 56.400 0.264 0.000 0.819 213 E CB -0.066 29.864 29.700 0.383 0.000 0.738 213 E HN 0.502 nan 8.360 nan 0.000 0.478 214 K N -0.180 120.362 120.400 0.236 0.000 2.308 214 K HA 0.207 4.532 4.320 0.007 0.000 0.197 214 K C 1.377 178.074 176.600 0.161 0.000 1.049 214 K CA 1.038 57.467 56.287 0.236 0.000 0.991 214 K CB -0.167 32.441 32.500 0.180 0.000 0.836 214 K HN 0.252 nan 8.250 nan 0.000 0.500 215 E N 0.062 120.320 120.200 0.097 0.000 2.947 215 E HA 0.533 4.887 4.350 0.007 0.000 0.229 215 E C 0.512 177.103 176.600 -0.016 0.000 1.158 215 E CA -0.618 55.813 56.400 0.053 0.000 1.441 215 E CB -0.785 nan 29.700 nan 0.000 1.414 215 E HN 0.501 nan 8.360 nan 0.000 0.432 216 F N -0.893 118.953 119.950 -0.173 0.000 2.243 216 F HA 0.353 4.883 4.527 0.006 0.000 0.287 216 F C 0.612 176.237 175.800 -0.293 0.000 1.067 216 F CA 0.276 58.050 58.000 -0.376 0.000 1.304 216 F CB 0.235 38.801 39.000 -0.724 0.000 1.087 216 F HN 0.391 nan 8.300 nan 0.000 0.513 217 W N 0.000 121.511 121.300 0.352 0.000 2.388 217 W HA 0.000 4.663 4.660 0.005 0.000 0.303 217 W CA 0.000 57.481 57.345 0.227 0.000 1.226 217 W CB 0.000 29.604 29.460 0.240 0.000 1.126 217 W HN 0.000 nan 8.180 nan 0.000 0.535