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 3mt6_1_Z DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEXXX XXXXSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.842 54.840 0.004 0.000 0.813 2 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 3 V N 5.709 125.625 119.914 0.004 0.000 2.407 3 V HA 0.566 4.697 4.120 0.019 0.000 0.278 3 V C -1.850 174.225 176.094 -0.031 0.000 1.037 3 V CA -1.297 60.993 62.300 -0.016 0.000 0.900 3 V CB 1.197 33.033 31.823 0.021 0.000 0.983 3 V HN 0.717 nan 8.190 nan 0.000 0.459 4 P HA 0.273 nan 4.420 nan 0.000 0.271 4 P C -0.504 176.778 177.300 -0.031 0.000 1.218 4 P CA -0.187 62.885 63.100 -0.048 0.000 0.780 4 P CB 0.356 32.016 31.700 -0.068 0.000 0.901 5 M N 2.080 121.674 119.600 -0.009 0.000 2.363 5 M HA 0.425 4.916 4.480 0.019 0.000 0.343 5 M C 0.180 176.489 176.300 0.016 0.000 1.165 5 M CA -0.790 54.518 55.300 0.014 0.000 1.046 5 M CB 1.476 34.081 32.600 0.009 0.000 1.648 5 M HN 0.204 nan 8.290 nan 0.000 0.452 6 V N 0.409 120.352 119.914 0.048 0.000 3.164 6 V HA 0.761 4.893 4.120 0.019 0.000 0.313 6 V C -0.716 175.413 176.094 0.058 0.000 1.188 6 V CA -0.932 61.397 62.300 0.049 0.000 1.058 6 V CB 2.633 34.492 31.823 0.060 0.000 1.110 6 V HN 0.785 nan 8.190 nan 0.000 0.453 7 I N 0.781 121.382 120.570 0.053 0.000 2.498 7 I HA 0.651 4.832 4.170 0.019 0.000 0.290 7 I C -0.327 175.829 176.117 0.065 0.000 1.032 7 I CA -0.203 61.116 61.300 0.032 0.000 1.073 7 I CB 2.044 40.046 38.000 0.003 0.000 1.251 7 I HN 0.945 nan 8.210 nan 0.000 0.426 17 F N 2.201 122.153 119.950 0.003 0.000 2.603 17 F HA 0.472 5.010 4.527 0.019 0.000 0.317 17 F C 0.204 176.002 175.800 -0.003 0.000 1.066 17 F CA -0.888 57.115 58.000 0.006 0.000 0.941 17 F CB 1.483 40.492 39.000 0.014 0.000 1.291 17 F HN 0.676 nan 8.300 nan 0.000 0.472 18 D N 0.110 120.653 120.400 0.238 0.000 2.344 18 D HA 0.207 4.858 4.640 0.019 0.000 0.244 18 D C 1.097 177.439 176.300 0.071 0.000 1.134 18 D CA -0.330 53.737 54.000 0.111 0.000 0.930 18 D CB 0.953 41.811 40.800 0.097 0.000 1.175 18 D HN 0.422 nan 8.370 nan 0.000 0.437 19 I N 0.737 121.273 120.570 -0.056 0.000 2.208 19 I HA -0.253 3.928 4.170 0.019 0.000 0.245 19 I C 1.295 177.325 176.117 -0.144 0.000 1.097 19 I CA 1.549 62.758 61.300 -0.150 0.000 1.363 19 I CB -0.399 37.413 38.000 -0.314 0.000 1.051 19 I HN 0.507 nan 8.210 nan 0.000 0.413 20 Y N 0.107 120.397 120.300 -0.016 0.000 2.242 20 Y HA -0.138 4.423 4.550 0.018 0.000 0.291 20 Y C 2.818 178.715 175.900 -0.005 0.000 1.137 20 Y CA 1.425 59.526 58.100 0.002 0.000 1.181 20 Y CB -1.086 37.363 38.460 -0.020 0.000 0.989 20 Y HN 0.125 nan 8.280 nan 0.000 0.527 21 S N -0.355 115.404 115.700 0.099 0.000 2.368 21 S HA -0.193 4.289 4.470 0.019 0.000 0.224 21 S C 2.086 176.493 174.600 -0.321 0.000 1.029 21 S CA 1.306 59.459 58.200 -0.079 0.000 0.988 21 S CB -0.231 62.963 63.200 -0.010 0.000 0.838 21 S HN 0.267 nan 8.310 nan 0.000 0.462 22 R N 1.318 121.674 120.500 -0.240 0.000 2.091 22 R HA 0.025 4.376 4.340 0.019 0.000 0.238 22 R C 1.796 178.016 176.300 -0.132 0.000 1.136 22 R CA 1.311 57.255 56.100 -0.260 0.000 0.959 22 R CB -0.900 29.392 30.300 -0.012 0.000 0.856 22 R HN 0.289 nan 8.270 nan 0.000 0.437 23 L N 0.012 121.229 121.223 -0.011 0.000 2.156 23 L HA -0.014 4.337 4.340 0.019 0.000 0.208 23 L C 2.036 178.920 176.870 0.024 0.000 1.095 23 L CA 0.949 55.824 54.840 0.058 0.000 0.770 23 L CB -0.719 41.476 42.059 0.227 0.000 0.914 23 L HN 0.225 nan 8.230 nan 0.000 0.439 24 L N -0.052 121.180 121.223 0.014 0.000 2.079 24 L HA -0.225 4.126 4.340 0.019 0.000 0.210 24 L C 2.476 179.342 176.870 -0.006 0.000 1.081 24 L CA 1.741 56.585 54.840 0.006 0.000 0.752 24 L CB -0.668 41.386 42.059 -0.008 0.000 0.896 24 L HN 0.249 nan 8.230 nan 0.000 0.433 25 K N -0.743 119.604 120.400 -0.089 0.000 2.209 25 K HA -0.143 4.189 4.320 0.019 0.000 0.204 25 K C 1.057 177.654 176.600 -0.004 0.000 1.048 25 K CA 1.225 57.475 56.287 -0.063 0.000 0.940 25 K CB 0.090 32.488 32.500 -0.170 0.000 0.729 25 K HN 0.322 nan 8.250 nan 0.000 0.451 26 E N 0.648 120.846 120.200 -0.003 0.000 2.419 26 E HA 0.038 4.400 4.350 0.019 0.000 0.190 26 E C -0.428 176.205 176.600 0.054 0.000 1.040 26 E CA 0.029 56.441 56.400 0.020 0.000 0.900 26 E CB 0.319 30.021 29.700 0.004 0.000 1.054 26 E HN 0.242 nan 8.360 nan 0.000 0.462 27 R N -0.895 119.635 120.500 0.051 0.000 3.774 27 R HA -0.115 4.237 4.340 0.019 0.000 0.320 27 R C -0.493 175.840 176.300 0.056 0.000 1.175 27 R CA 0.323 56.463 56.100 0.066 0.000 0.849 27 R CB -2.359 27.992 30.300 0.085 0.000 1.365 27 R HN -0.076 nan 8.270 nan 0.000 0.502 28 V N 2.042 121.931 119.914 -0.041 0.000 2.398 28 V HA 0.507 4.638 4.120 0.019 0.000 0.286 28 V C 0.565 176.518 176.094 -0.235 0.000 1.026 28 V CA -0.407 61.740 62.300 -0.256 0.000 0.868 28 V CB 1.831 33.400 31.823 -0.423 0.000 0.982 28 V HN 0.136 nan 8.190 nan 0.000 0.443 29 I N 4.659 125.033 120.570 -0.328 0.000 2.474 29 I HA 0.483 4.664 4.170 0.019 0.000 0.294 29 I C -0.902 175.043 176.117 -0.287 0.000 1.005 29 I CA -0.373 60.824 61.300 -0.172 0.000 1.113 29 I CB 1.937 39.889 38.000 -0.079 0.000 1.289 29 I HN 0.391 nan 8.210 nan 0.000 0.436 30 F N 5.848 125.757 119.950 -0.068 0.000 2.404 30 F HA 0.461 4.999 4.527 0.018 0.000 0.339 30 F C -0.033 175.745 175.800 -0.036 0.000 1.105 30 F CA -0.498 57.489 58.000 -0.023 0.000 1.087 30 F CB 1.395 40.358 39.000 -0.062 0.000 1.143 30 F HN 0.254 nan 8.300 nan 0.000 0.491 31 L N 3.835 125.164 121.223 0.177 0.000 2.295 31 L HA 0.524 4.875 4.340 0.019 0.000 0.281 31 L C -0.965 175.986 176.870 0.134 0.000 1.018 31 L CA 0.055 54.965 54.840 0.117 0.000 0.841 31 L CB 0.576 42.690 42.059 0.091 0.000 1.218 31 L HN 0.595 nan 8.230 nan 0.000 0.424 32 T N 3.714 118.323 114.554 0.092 0.000 2.812 32 T HA 0.710 5.071 4.350 0.019 0.000 0.282 32 T C 0.305 175.036 174.700 0.052 0.000 0.990 32 T CA 0.258 62.406 62.100 0.081 0.000 0.960 32 T CB 1.613 70.506 68.868 0.042 0.000 0.948 32 T HN 1.019 nan 8.240 nan 0.000 0.438 33 G N 2.685 111.519 108.800 0.057 0.000 2.569 33 G HA2 -0.239 3.732 3.960 0.019 0.000 0.259 33 G HA3 -0.239 3.732 3.960 0.019 0.000 0.259 33 G C -0.124 174.802 174.900 0.043 0.000 1.263 33 G CA -0.264 44.864 45.100 0.045 0.000 0.928 33 G HN 0.939 nan 8.290 nan 0.000 0.572 34 Q N -0.448 119.374 119.800 0.038 0.000 2.263 34 Q HA 0.353 4.705 4.340 0.019 0.000 0.289 34 Q C 0.394 176.418 176.000 0.040 0.000 1.061 34 Q CA -0.254 55.572 55.803 0.038 0.000 0.927 34 Q CB 0.414 29.172 28.738 0.035 0.000 1.154 34 Q HN 0.639 nan 8.270 nan 0.000 0.378 35 V N 5.318 125.256 119.914 0.040 0.000 2.455 35 V HA 0.164 4.295 4.120 0.019 0.000 0.273 35 V C -0.211 175.905 176.094 0.037 0.000 1.045 35 V CA 0.220 62.544 62.300 0.041 0.000 0.976 35 V CB 0.600 32.448 31.823 0.042 0.000 0.993 35 V HN 0.951 nan 8.190 nan 0.000 0.475 36 E N 2.157 122.381 120.200 0.040 0.000 2.437 36 E HA 0.389 4.750 4.350 0.019 0.000 0.280 36 E C -0.057 176.559 176.600 0.027 0.000 1.044 36 E CA -0.773 55.651 56.400 0.039 0.000 0.826 36 E CB 0.510 30.245 29.700 0.058 0.000 1.358 36 E HN 0.159 nan 8.360 nan 0.000 0.459 37 D N -0.113 120.283 120.400 -0.007 0.000 2.126 37 D HA -0.202 4.449 4.640 0.019 0.000 0.190 37 D C 1.325 177.547 176.300 -0.130 0.000 1.001 37 D CA 2.185 56.125 54.000 -0.101 0.000 0.841 37 D CB -0.301 40.377 40.800 -0.204 0.000 0.949 37 D HN 0.573 nan 8.370 nan 0.000 0.446 38 H N -0.503 118.571 119.070 0.006 0.000 2.333 38 H HA -0.046 4.522 4.556 0.019 0.000 0.302 38 H C 2.122 177.451 175.328 0.000 0.000 1.075 38 H CA 1.688 57.737 56.048 0.002 0.000 1.348 38 H CB -0.190 29.572 29.762 0.000 0.000 1.393 38 H HN 0.193 nan 8.280 nan 0.000 0.509 39 M N -0.063 119.608 119.600 0.118 0.000 2.229 39 M HA 0.091 4.582 4.480 0.019 0.000 0.264 39 M C 2.308 178.631 176.300 0.039 0.000 1.063 39 M CA 1.823 57.159 55.300 0.060 0.000 1.114 39 M CB -0.371 32.255 32.600 0.045 0.000 1.387 39 M HN 0.139 nan 8.290 nan 0.000 0.420 40 A N 0.773 123.613 122.820 0.032 0.000 1.873 40 A HA -0.143 4.188 4.320 0.019 0.000 0.215 40 A C 2.183 179.774 177.584 0.012 0.000 1.186 40 A CA 2.088 54.139 52.037 0.023 0.000 0.616 40 A CB -1.256 17.753 19.000 0.015 0.000 0.823 40 A HN 0.652 nan 8.150 nan 0.000 0.442 41 N N -0.589 118.109 118.700 -0.004 0.000 2.166 41 N HA -0.132 4.620 4.740 0.019 0.000 0.186 41 N C 1.505 177.019 175.510 0.007 0.000 1.019 41 N CA 1.288 54.332 53.050 -0.009 0.000 0.856 41 N CB -0.298 38.167 38.487 -0.035 0.000 0.993 41 N HN 0.321 nan 8.380 nan 0.000 0.426 42 L N 0.374 121.608 121.223 0.018 0.000 2.083 42 L HA 0.043 4.394 4.340 0.019 0.000 0.209 42 L C 1.802 178.679 176.870 0.011 0.000 1.083 42 L CA 1.360 56.208 54.840 0.014 0.000 0.752 42 L CB -0.363 41.704 42.059 0.014 0.000 0.899 42 L HN 0.281 nan 8.230 nan 0.000 0.433 43 I N -2.011 118.568 120.570 0.015 0.000 2.315 43 I HA -0.248 3.934 4.170 0.019 0.000 0.248 43 I C 2.271 178.401 176.117 0.022 0.000 1.117 43 I CA 0.830 62.141 61.300 0.018 0.000 1.404 43 I CB -0.247 37.767 38.000 0.024 0.000 1.071 43 I HN 0.042 nan 8.210 nan 0.000 0.419 44 V N 1.102 121.028 119.914 0.020 0.000 2.295 44 V HA -0.325 3.806 4.120 0.019 0.000 0.246 44 V C 2.747 178.858 176.094 0.027 0.000 1.049 44 V CA 2.086 64.397 62.300 0.018 0.000 1.024 44 V CB -1.043 30.782 31.823 0.004 0.000 0.648 44 V HN 0.503 nan 8.190 nan 0.000 0.447 45 A N -0.911 121.924 122.820 0.025 0.000 1.908 45 A HA -0.321 4.010 4.320 0.019 0.000 0.218 45 A C 2.175 179.804 177.584 0.076 0.000 1.181 45 A CA 2.180 54.240 52.037 0.039 0.000 0.627 45 A CB -0.524 18.485 19.000 0.016 0.000 0.818 45 A HN 0.641 nan 8.150 nan 0.000 0.445 46 Q N -1.125 118.709 119.800 0.057 0.000 2.084 46 Q HA -0.124 4.228 4.340 0.019 0.000 0.202 46 Q C 2.248 178.327 176.000 0.132 0.000 0.978 46 Q CA 1.716 57.573 55.803 0.090 0.000 0.844 46 Q CB -0.259 28.506 28.738 0.044 0.000 0.898 46 Q HN 0.724 nan 8.270 nan 0.000 0.426 47 M N 0.129 119.774 119.600 0.076 0.000 2.086 47 M HA -0.188 4.303 4.480 0.019 0.000 0.261 47 M C 2.126 178.469 176.300 0.072 0.000 1.067 47 M CA 1.417 56.750 55.300 0.055 0.000 1.116 47 M CB -0.265 32.354 32.600 0.031 0.000 1.348 47 M HN 0.234 nan 8.290 nan 0.000 0.407 48 L N -1.048 120.227 121.223 0.086 0.000 2.046 48 L HA -0.221 4.130 4.340 0.019 0.000 0.208 48 L C 2.510 179.443 176.870 0.104 0.000 1.077 48 L CA 1.279 56.170 54.840 0.086 0.000 0.747 48 L CB -0.729 41.372 42.059 0.070 0.000 0.896 48 L HN 0.238 nan 8.230 nan 0.000 0.432 49 F N 0.774 120.728 119.950 0.006 0.000 2.102 49 F HA -0.209 4.329 4.527 0.018 0.000 0.298 49 F C 2.230 178.032 175.800 0.003 0.000 1.105 49 F CA 1.498 59.501 58.000 0.006 0.000 1.239 49 F CB -0.185 38.818 39.000 0.005 0.000 0.991 49 F HN -0.140 nan 8.300 nan 0.000 0.474 50 L N 0.244 121.469 121.223 0.004 0.000 2.083 50 L HA -0.219 4.133 4.340 0.019 0.000 0.209 50 L C 2.530 179.311 176.870 -0.148 0.000 1.083 50 L CA 1.925 56.701 54.840 -0.107 0.000 0.752 50 L CB -0.925 41.143 42.059 0.015 0.000 0.899 50 L HN 0.304 nan 8.230 nan 0.000 0.433 51 E N 0.638 120.789 120.200 -0.082 0.000 2.085 51 E HA -0.260 4.101 4.350 0.019 0.000 0.194 51 E C 2.193 178.733 176.600 -0.101 0.000 0.994 51 E CA 1.358 57.718 56.400 -0.067 0.000 0.801 51 E CB -0.009 29.688 29.700 -0.004 0.000 0.743 51 E HN 0.446 nan 8.360 nan 0.000 0.453 52 A N 0.968 123.705 122.820 -0.139 0.000 1.930 52 A HA -0.187 4.144 4.320 0.019 0.000 0.217 52 A C 1.980 179.437 177.584 -0.212 0.000 1.175 52 A CA 1.446 53.392 52.037 -0.151 0.000 0.627 52 A CB -0.436 18.480 19.000 -0.140 0.000 0.815 52 A HN 0.339 nan 8.150 nan 0.000 0.443 53 E N -0.835 119.157 120.200 -0.346 0.000 2.051 53 E HA -0.128 4.233 4.350 0.019 0.000 0.192 53 E C 0.026 176.530 176.600 -0.160 0.000 0.991 53 E CA 0.901 57.122 56.400 -0.298 0.000 0.799 53 E CB 0.037 29.503 29.700 -0.390 0.000 0.748 53 E HN 0.480 nan 8.360 nan 0.000 0.449 54 N N -1.064 117.553 118.700 -0.137 0.000 2.599 54 N HA 0.098 4.849 4.740 0.019 0.000 0.283 54 N C -2.587 172.875 175.510 -0.079 0.000 1.160 54 N CA -1.311 51.686 53.050 -0.088 0.000 0.869 54 N CB 1.551 39.998 38.487 -0.066 0.000 1.448 54 N HN -0.261 nan 8.380 nan 0.000 0.535 55 P HA 0.036 nan 4.420 nan 0.000 0.230 55 P C 0.535 177.797 177.300 -0.064 0.000 1.158 55 P CA 0.934 63.995 63.100 -0.065 0.000 0.769 55 P CB 0.635 32.300 31.700 -0.058 0.000 0.807 56 E N -0.717 119.449 120.200 -0.057 0.000 2.290 56 E HA 0.091 4.453 4.350 0.019 0.000 0.197 56 E C 0.555 177.124 176.600 -0.052 0.000 0.948 56 E CA 0.404 56.773 56.400 -0.051 0.000 0.895 56 E CB -0.037 29.640 29.700 -0.039 0.000 0.865 56 E HN 0.317 nan 8.360 nan 0.000 0.486 57 K N 2.215 122.584 120.400 -0.052 0.000 2.326 57 K HA 0.074 4.406 4.320 0.019 0.000 0.275 57 K C -0.281 176.263 176.600 -0.093 0.000 1.018 57 K CA -0.335 55.923 56.287 -0.048 0.000 0.962 57 K CB 0.541 33.025 32.500 -0.026 0.000 0.953 57 K HN -0.090 nan 8.250 nan 0.000 0.475 58 D N 1.856 122.182 120.400 -0.123 0.000 2.419 58 D HA 0.064 4.715 4.640 0.019 0.000 0.236 58 D C 0.116 176.168 176.300 -0.413 0.000 1.165 58 D CA 0.460 54.290 54.000 -0.284 0.000 0.882 58 D CB 0.522 41.103 40.800 -0.365 0.000 1.201 58 D HN 0.256 nan 8.370 nan 0.000 0.443 59 I N 1.217 121.497 120.570 -0.484 0.000 2.603 59 I HA 0.283 4.464 4.170 0.019 0.000 0.300 59 I C -0.829 174.926 176.117 -0.603 0.000 1.017 59 I CA -0.909 60.149 61.300 -0.405 0.000 1.098 59 I CB 1.274 39.161 38.000 -0.187 0.000 1.279 59 I HN 0.198 nan 8.210 nan 0.000 0.437 60 Y N 5.298 125.529 120.300 -0.115 0.000 2.364 60 Y HA 0.523 5.084 4.550 0.018 0.000 0.340 60 Y C -0.580 175.156 175.900 -0.274 0.000 0.975 60 Y CA -0.842 57.167 58.100 -0.152 0.000 1.089 60 Y CB 1.692 40.025 38.460 -0.212 0.000 1.192 60 Y HN 0.271 nan 8.280 nan 0.000 0.454 61 L N 4.874 126.110 121.223 0.021 0.000 2.318 61 L HA 0.484 4.835 4.340 0.019 0.000 0.277 61 L C -1.795 175.179 176.870 0.174 0.000 1.008 61 L CA -0.977 53.855 54.840 -0.013 0.000 0.846 61 L CB 0.021 42.091 42.059 0.018 0.000 1.220 61 L HN 0.399 nan 8.230 nan 0.000 0.423 62 Y N 5.928 126.131 120.300 -0.162 0.000 2.383 62 Y HA 0.438 5.000 4.550 0.020 0.000 0.344 62 Y C 0.231 176.124 175.900 -0.011 0.000 0.986 62 Y CA -1.176 56.837 58.100 -0.146 0.000 1.175 62 Y CB 0.649 38.861 38.460 -0.413 0.000 1.152 62 Y HN 0.386 nan 8.280 nan 0.000 0.511 63 I N 4.214 124.897 120.570 0.188 0.000 2.339 63 I HA 0.256 4.438 4.170 0.019 0.000 0.290 63 I C -0.116 176.080 176.117 0.131 0.000 0.994 63 I CA -0.531 60.855 61.300 0.144 0.000 1.191 63 I CB 1.249 39.312 38.000 0.104 0.000 1.343 63 I HN 0.445 nan 8.210 nan 0.000 0.458 64 N N 4.755 123.538 118.700 0.139 0.000 2.609 64 N HA 0.369 5.121 4.740 0.019 0.000 0.268 64 N C -1.605 173.958 175.510 0.089 0.000 1.106 64 N CA -0.136 52.980 53.050 0.110 0.000 0.823 64 N CB 1.467 40.031 38.487 0.127 0.000 1.263 64 N HN 0.566 nan 8.380 nan 0.000 0.533 65 S N 3.060 118.802 115.700 0.069 0.000 2.533 65 S HA 0.557 5.038 4.470 0.019 0.000 0.271 65 S C -2.489 172.135 174.600 0.040 0.000 1.143 65 S CA -1.003 57.231 58.200 0.057 0.000 0.891 65 S CB 1.631 64.867 63.200 0.060 0.000 1.105 65 S HN 0.336 nan 8.310 nan 0.000 0.468 66 P HA 0.307 nan 4.420 nan 0.000 0.249 66 P C 0.863 178.167 177.300 0.007 0.000 1.229 66 P CA 0.984 64.098 63.100 0.023 0.000 0.788 66 P CB -0.134 31.587 31.700 0.036 0.000 1.072 67 G N -1.266 107.545 108.800 0.017 0.000 2.428 67 G HA2 0.310 4.281 3.960 0.019 0.000 0.202 67 G HA3 0.310 4.281 3.960 0.019 0.000 0.202 67 G C -0.258 174.660 174.900 0.031 0.000 1.247 67 G CA -0.263 44.847 45.100 0.017 0.000 1.020 67 G HN 0.587 nan 8.290 nan 0.000 0.529 68 G N -2.729 106.091 108.800 0.033 0.000 2.441 68 G HA2 0.521 4.492 3.960 0.019 0.000 0.222 68 G HA3 0.521 4.492 3.960 0.019 0.000 0.222 68 G C -0.566 174.347 174.900 0.022 0.000 1.254 68 G CA 0.627 45.746 45.100 0.032 0.000 0.959 68 G HN 1.872 nan 8.290 nan 0.000 0.474 69 V N 2.233 122.158 119.914 0.017 0.000 2.529 69 V HA 0.173 4.304 4.120 0.019 0.000 0.292 69 V C 1.911 177.997 176.094 -0.013 0.000 1.028 69 V CA 0.254 62.557 62.300 0.005 0.000 1.074 69 V CB 0.741 32.569 31.823 0.008 0.000 0.958 69 V HN 0.589 nan 8.190 nan 0.000 0.481 70 I N 3.816 124.365 120.570 -0.034 0.000 2.179 70 I HA -0.210 3.971 4.170 0.019 0.000 0.242 70 I C 2.647 178.724 176.117 -0.067 0.000 1.088 70 I CA 1.941 63.194 61.300 -0.079 0.000 1.357 70 I CB -0.469 37.465 38.000 -0.110 0.000 1.051 70 I HN 0.924 nan 8.210 nan 0.000 0.409 71 T N -0.364 114.164 114.554 -0.043 0.000 2.759 71 T HA -0.149 4.212 4.350 0.019 0.000 0.269 71 T C 2.003 176.697 174.700 -0.011 0.000 1.042 71 T CA 1.105 63.188 62.100 -0.028 0.000 1.140 71 T CB -0.570 68.286 68.868 -0.020 0.000 0.864 71 T HN 0.359 nan 8.240 nan 0.000 0.455 72 A N 1.942 124.757 122.820 -0.008 0.000 1.902 72 A HA 0.231 4.562 4.320 0.019 0.000 0.217 72 A C 2.774 180.372 177.584 0.024 0.000 1.181 72 A CA 1.716 53.754 52.037 0.001 0.000 0.623 72 A CB -1.631 17.370 19.000 0.002 0.000 0.818 72 A HN 0.625 nan 8.150 nan 0.000 0.443 73 G N -1.067 107.748 108.800 0.026 0.000 2.422 73 G HA2 -0.174 3.797 3.960 0.019 0.000 0.218 73 G HA3 -0.174 3.797 3.960 0.019 0.000 0.218 73 G C 1.417 176.385 174.900 0.114 0.000 1.146 73 G CA 1.234 46.373 45.100 0.065 0.000 0.769 73 G HN 0.341 nan 8.290 nan 0.000 0.547 74 M N 2.046 121.685 119.600 0.065 0.000 2.374 74 M HA -0.025 4.467 4.480 0.019 0.000 0.264 74 M C 2.846 179.242 176.300 0.160 0.000 1.067 74 M CA 1.323 56.698 55.300 0.125 0.000 1.103 74 M CB -0.938 31.679 32.600 0.028 0.000 1.402 74 M HN 0.430 nan 8.290 nan 0.000 0.444 75 S N 0.410 116.164 115.700 0.090 0.000 2.383 75 S HA -0.076 4.405 4.470 0.019 0.000 0.227 75 S C 1.961 176.609 174.600 0.079 0.000 1.026 75 S CA 0.914 59.153 58.200 0.064 0.000 0.981 75 S CB -0.741 62.472 63.200 0.022 0.000 0.818 75 S HN 0.493 nan 8.310 nan 0.000 0.472 76 I N 0.085 120.715 120.570 0.101 0.000 2.233 76 I HA -0.086 4.095 4.170 0.019 0.000 0.243 76 I C 2.546 178.740 176.117 0.127 0.000 1.093 76 I CA 1.632 62.990 61.300 0.097 0.000 1.380 76 I CB -0.573 37.487 38.000 0.100 0.000 1.067 76 I HN 0.280 nan 8.210 nan 0.000 0.413 77 Y N 2.214 122.573 120.300 0.098 0.000 2.081 77 Y HA -0.351 4.210 4.550 0.019 0.000 0.280 77 Y C 2.216 178.179 175.900 0.104 0.000 1.163 77 Y CA 2.024 60.199 58.100 0.124 0.000 1.135 77 Y CB -0.346 38.275 38.460 0.269 0.000 0.970 77 Y HN 0.167 nan 8.280 nan 0.000 0.498 78 D N -0.876 119.625 120.400 0.167 0.000 2.144 78 D HA -0.145 4.507 4.640 0.019 0.000 0.199 78 D C 2.131 178.443 176.300 0.021 0.000 0.984 78 D CA 1.862 55.908 54.000 0.077 0.000 0.834 78 D CB -0.371 40.517 40.800 0.146 0.000 0.955 78 D HN 0.419 nan 8.370 nan 0.000 0.465 79 T N 0.502 115.069 114.554 0.022 0.000 2.777 79 T HA -0.087 4.274 4.350 0.019 0.000 0.266 79 T C 2.136 176.856 174.700 0.032 0.000 1.040 79 T CA 0.815 62.937 62.100 0.037 0.000 1.141 79 T CB -0.103 68.775 68.868 0.018 0.000 0.868 79 T HN 0.146 nan 8.240 nan 0.000 0.444 80 M N 0.903 120.472 119.600 -0.052 0.000 2.108 80 M HA -0.140 4.351 4.480 0.019 0.000 0.261 80 M C 2.515 178.741 176.300 -0.123 0.000 1.066 80 M CA 1.394 56.633 55.300 -0.100 0.000 1.107 80 M CB -0.338 32.166 32.600 -0.159 0.000 1.356 80 M HN 0.080 nan 8.290 nan 0.000 0.406 81 Q N -0.767 118.916 119.800 -0.194 0.000 2.245 81 Q HA -0.047 4.304 4.340 0.019 0.000 0.201 81 Q C 1.865 177.844 176.000 -0.036 0.000 0.955 81 Q CA 1.305 57.016 55.803 -0.153 0.000 0.870 81 Q CB -0.625 27.977 28.738 -0.227 0.000 0.945 81 Q HN 0.549 nan 8.270 nan 0.000 0.461 82 F N 2.103 121.994 119.950 -0.098 0.000 2.128 82 F HA 0.000 4.538 4.527 0.018 0.000 0.295 82 F C 1.200 176.967 175.800 -0.055 0.000 1.100 82 F CA 0.105 58.070 58.000 -0.059 0.000 1.260 82 F CB 0.042 39.018 39.000 -0.039 0.000 1.009 82 F HN -0.003 nan 8.300 nan 0.000 0.476 83 I N 0.118 120.751 120.570 0.106 0.000 2.813 83 I HA -0.001 4.180 4.170 0.019 0.000 0.287 83 I C 1.467 177.506 176.117 -0.130 0.000 1.196 83 I CA -0.272 61.033 61.300 0.008 0.000 1.421 83 I CB 0.748 38.793 38.000 0.076 0.000 1.365 83 I HN 0.193 nan 8.210 nan 0.000 0.591 84 K N 3.867 124.182 120.400 -0.143 0.000 2.057 84 K HA 0.100 4.431 4.320 0.019 0.000 0.206 84 K C -1.434 175.103 176.600 -0.105 0.000 1.050 84 K CA 0.328 56.532 56.287 -0.138 0.000 0.935 84 K CB -1.026 31.400 32.500 -0.123 0.000 0.715 84 K HN 0.592 nan 8.250 nan 0.000 0.439 85 P HA -0.007 nan 4.420 nan 0.000 0.268 85 P C -1.147 176.089 177.300 -0.107 0.000 1.205 85 P CA 0.110 63.151 63.100 -0.097 0.000 0.771 85 P CB 0.453 32.093 31.700 -0.100 0.000 0.858 86 D N 1.179 121.511 120.400 -0.112 0.000 2.455 86 D HA 0.065 4.716 4.640 0.019 0.000 0.241 86 D C -0.194 176.013 176.300 -0.155 0.000 1.138 86 D CA 0.326 54.258 54.000 -0.114 0.000 0.877 86 D CB 0.386 41.127 40.800 -0.098 0.000 1.187 86 D HN -0.041 nan 8.370 nan 0.000 0.451 87 V N 2.495 122.332 119.914 -0.129 0.000 2.318 87 V HA 0.140 4.271 4.120 0.019 0.000 0.271 87 V C 0.550 176.585 176.094 -0.098 0.000 1.030 87 V CA -0.542 61.675 62.300 -0.138 0.000 0.844 87 V CB 1.261 33.024 31.823 -0.100 0.000 1.015 87 V HN 0.442 nan 8.190 nan 0.000 0.460 88 S N 4.395 120.024 115.700 -0.118 0.000 2.513 88 S HA 0.557 5.038 4.470 0.019 0.000 0.276 88 S C 0.263 174.974 174.600 0.185 0.000 1.254 88 S CA -0.395 57.848 58.200 0.072 0.000 1.053 88 S CB 0.659 63.986 63.200 0.212 0.000 0.958 88 S HN 0.951 nan 8.310 nan 0.000 0.491 89 T N 3.053 117.722 114.554 0.192 0.000 2.856 89 T HA 0.705 5.066 4.350 0.019 0.000 0.283 89 T C -0.421 174.443 174.700 0.273 0.000 1.008 89 T CA -0.790 61.427 62.100 0.195 0.000 0.997 89 T CB 0.740 69.654 68.868 0.077 0.000 0.992 89 T HN 0.511 nan 8.240 nan 0.000 0.454 90 I N 1.917 122.639 120.570 0.253 0.000 2.499 90 I HA 0.331 4.512 4.170 0.019 0.000 0.288 90 I C -0.119 176.043 176.117 0.075 0.000 1.048 90 I CA -0.996 60.394 61.300 0.149 0.000 1.062 90 I CB 1.893 39.844 38.000 -0.082 0.000 1.238 90 I HN 0.815 nan 8.210 nan 0.000 0.426 91 C N 8.552 127.891 119.300 0.066 0.000 2.373 91 C HA 0.577 5.048 4.460 0.019 0.000 0.354 91 C C 0.121 175.123 174.990 0.020 0.000 1.249 91 C CA -0.418 58.629 59.018 0.049 0.000 1.784 91 C CB -0.888 26.881 27.740 0.049 0.000 2.408 91 C HN 0.701 nan 8.230 nan 0.000 0.542 92 M N 6.707 126.323 119.600 0.027 0.000 2.243 92 M HA 0.486 4.978 4.480 0.019 0.000 0.324 92 M C 1.095 177.420 176.300 0.042 0.000 1.031 92 M CA 0.377 55.688 55.300 0.019 0.000 0.949 92 M CB 1.563 34.179 32.600 0.027 0.000 1.615 92 M HN 0.977 nan 8.290 nan 0.000 0.430 93 G N 2.930 111.748 108.800 0.031 0.000 5.452 93 G HA2 -0.281 3.690 3.960 0.019 0.000 0.310 93 G HA3 -0.281 3.690 3.960 0.019 0.000 0.310 93 G C -0.141 174.786 174.900 0.044 0.000 1.392 93 G CA 0.778 45.900 45.100 0.037 0.000 0.942 93 G HN 0.911 nan 8.290 nan 0.000 0.776 94 Q N -0.860 118.971 119.800 0.052 0.000 2.435 94 Q HA 0.738 5.089 4.340 0.019 0.000 0.282 94 Q C -1.045 174.985 176.000 0.049 0.000 1.020 94 Q CA -0.396 55.440 55.803 0.055 0.000 0.820 94 Q CB 2.027 30.804 28.738 0.065 0.000 1.436 94 Q HN 1.891 nan 8.270 nan 0.000 0.395 95 A N 1.217 124.058 122.820 0.036 0.000 2.522 95 A HA 0.828 5.159 4.320 0.019 0.000 0.285 95 A C -1.091 176.486 177.584 -0.013 0.000 1.198 95 A CA -0.080 51.971 52.037 0.024 0.000 0.742 95 A CB 1.063 20.080 19.000 0.029 0.000 1.176 95 A HN 0.901 nan 8.150 nan 0.000 0.444 96 A N 2.041 124.842 122.820 -0.032 0.000 2.350 96 A HA 0.888 5.220 4.320 0.019 0.000 0.324 96 A C 0.805 178.306 177.584 -0.138 0.000 1.118 96 A CA 0.344 52.313 52.037 -0.114 0.000 0.783 96 A CB 0.464 19.396 19.000 -0.113 0.000 1.236 96 A HN 2.077 nan 8.150 nan 0.000 0.457 97 S N 0.042 115.588 115.700 -0.258 0.000 4.059 97 S HA -0.338 4.143 4.470 0.019 0.000 0.624 97 S C 1.459 176.033 174.600 -0.043 0.000 2.019 97 S CA 1.722 59.777 58.200 -0.242 0.000 4.197 97 S CB -1.304 61.757 63.200 -0.231 0.000 0.215 97 S HN 1.833 nan 8.310 nan 0.000 0.609 98 M N 2.945 122.542 119.600 -0.004 0.000 2.195 98 M HA 0.017 4.509 4.480 0.019 0.000 0.260 98 M C 1.881 178.248 176.300 0.111 0.000 1.066 98 M CA 2.643 57.975 55.300 0.053 0.000 1.089 98 M CB -1.353 31.258 32.600 0.019 0.000 1.377 98 M HN 0.634 nan 8.290 nan 0.000 0.411 99 G N -0.842 107.993 108.800 0.058 0.000 2.418 99 G HA2 -0.110 3.862 3.960 0.019 0.000 0.217 99 G HA3 -0.110 3.862 3.960 0.019 0.000 0.217 99 G C 1.557 176.494 174.900 0.061 0.000 1.158 99 G CA 1.014 46.151 45.100 0.061 0.000 0.771 99 G HN 0.679 nan 8.290 nan 0.000 0.545 100 A N 0.201 123.043 122.820 0.036 0.000 1.930 100 A HA 0.104 4.436 4.320 0.019 0.000 0.217 100 A C 2.152 179.769 177.584 0.056 0.000 1.175 100 A CA 1.477 53.527 52.037 0.022 0.000 0.627 100 A CB -0.506 18.478 19.000 -0.027 0.000 0.815 100 A HN 0.392 nan 8.150 nan 0.000 0.443 101 F N 0.620 120.545 119.950 -0.042 0.000 2.102 101 F HA -0.135 4.403 4.527 0.017 0.000 0.298 101 F C 1.891 177.674 175.800 -0.027 0.000 1.105 101 F CA 1.798 59.772 58.000 -0.043 0.000 1.239 101 F CB -0.219 38.746 39.000 -0.059 0.000 0.991 101 F HN 0.135 nan 8.300 nan 0.000 0.474 102 L N -0.402 120.895 121.223 0.124 0.000 2.141 102 L HA -0.182 4.170 4.340 0.019 0.000 0.209 102 L C 2.379 179.218 176.870 -0.051 0.000 1.094 102 L CA 0.677 55.548 54.840 0.051 0.000 0.763 102 L CB -0.786 41.355 42.059 0.137 0.000 0.908 102 L HN 0.295 nan 8.230 nan 0.000 0.437 103 L N -0.406 120.800 121.223 -0.027 0.000 1.989 103 L HA -0.228 4.124 4.340 0.019 0.000 0.211 103 L C 2.475 179.289 176.870 -0.093 0.000 1.071 103 L CA 2.282 57.105 54.840 -0.029 0.000 0.749 103 L CB -0.870 41.189 42.059 0.001 0.000 0.890 103 L HN 0.097 nan 8.230 nan 0.000 0.431 104 T N -1.184 113.279 114.554 -0.151 0.000 3.072 104 T HA 0.046 4.407 4.350 0.019 0.000 0.266 104 T C 1.584 176.078 174.700 -0.343 0.000 1.127 104 T CA 0.802 62.796 62.100 -0.175 0.000 1.107 104 T CB -0.270 68.525 68.868 -0.123 0.000 0.910 104 T HN 0.516 nan 8.240 nan 0.000 0.513 105 A N 0.373 122.893 122.820 -0.500 0.000 2.206 105 A HA 0.480 4.811 4.320 0.019 0.000 0.211 105 A C 1.414 178.797 177.584 -0.336 0.000 1.158 105 A CA 0.379 51.985 52.037 -0.719 0.000 0.761 105 A CB -0.713 18.026 19.000 -0.434 0.000 0.801 105 A HN 0.548 nan 8.150 nan 0.000 0.473 106 G N -0.843 107.846 108.800 -0.185 0.000 2.699 106 G HA2 0.439 4.411 3.960 0.019 0.000 0.246 106 G HA3 0.439 4.411 3.960 0.019 0.000 0.246 106 G C 0.440 175.303 174.900 -0.061 0.000 1.219 106 G CA 0.034 45.076 45.100 -0.098 0.000 0.866 106 G HN 0.856 nan 8.290 nan 0.000 0.572 107 A N 0.285 123.072 122.820 -0.055 0.000 2.546 107 A HA 0.369 4.701 4.320 0.019 0.000 0.243 107 A C 0.847 178.403 177.584 -0.046 0.000 1.063 107 A CA 0.077 52.090 52.037 -0.041 0.000 0.757 107 A CB 0.032 19.000 19.000 -0.052 0.000 0.991 107 A HN 0.790 nan 8.150 nan 0.000 0.503 108 K N 2.143 122.526 120.400 -0.027 0.000 2.511 108 K HA 0.308 4.639 4.320 0.019 0.000 0.280 108 K C 1.285 177.845 176.600 -0.066 0.000 1.008 108 K CA 1.484 57.746 56.287 -0.041 0.000 1.050 108 K CB -0.155 32.328 32.500 -0.028 0.000 0.889 108 K HN 1.768 nan 8.250 nan 0.000 0.484 109 G N 3.721 112.458 108.800 -0.105 0.000 2.217 109 G HA2 -0.294 3.678 3.960 0.019 0.000 0.246 109 G HA3 -0.294 3.678 3.960 0.019 0.000 0.246 109 G C 0.274 175.048 174.900 -0.210 0.000 0.990 109 G CA 0.550 45.578 45.100 -0.121 0.000 0.627 109 G HN 0.621 nan 8.290 nan 0.000 0.522 110 K N 0.126 120.390 120.400 -0.226 0.000 2.646 110 K HA 0.280 4.612 4.320 0.019 0.000 0.206 110 K C 0.397 176.774 176.600 -0.371 0.000 1.069 110 K CA -0.376 55.770 56.287 -0.234 0.000 1.067 110 K CB 0.827 33.342 32.500 0.025 0.000 0.807 110 K HN 0.260 nan 8.250 nan 0.000 0.482 111 R N 0.684 120.849 120.500 -0.557 0.000 2.338 111 R HA 0.435 4.786 4.340 0.019 0.000 0.317 111 R C -0.940 175.025 176.300 -0.559 0.000 0.968 111 R CA -0.458 55.425 56.100 -0.361 0.000 0.849 111 R CB 0.808 31.000 30.300 -0.181 0.000 1.128 111 R HN -0.092 nan 8.270 nan 0.000 0.448 112 F N 0.730 120.695 119.950 0.026 0.000 2.563 112 F HA 0.469 5.007 4.527 0.018 0.000 0.316 112 F C -0.062 175.736 175.800 -0.003 0.000 1.076 112 F CA -0.886 57.120 58.000 0.010 0.000 0.921 112 F CB 1.702 40.702 39.000 -0.000 0.000 1.209 112 F HN 0.333 nan 8.300 nan 0.000 0.462 113 C N 3.150 122.561 119.300 0.185 0.000 2.382 113 C HA 0.605 5.076 4.460 0.019 0.000 0.327 113 C C 0.163 175.198 174.990 0.075 0.000 1.250 113 C CA -1.015 58.062 59.018 0.100 0.000 1.707 113 C CB 0.809 28.589 27.740 0.067 0.000 2.272 113 C HN 0.614 nan 8.230 nan 0.000 0.506 114 L N 4.826 126.063 121.223 0.023 0.000 2.467 114 L HA 0.173 4.524 4.340 0.019 0.000 0.270 114 L C -1.225 175.644 176.870 -0.001 0.000 1.205 114 L CA -0.924 53.906 54.840 -0.017 0.000 0.828 114 L CB 0.572 42.602 42.059 -0.049 0.000 1.101 114 L HN 0.471 nan 8.230 nan 0.000 0.479 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 0.480 177.784 177.300 0.007 0.000 1.148 115 P CA 1.367 64.468 63.100 0.003 0.000 0.822 115 P CB 0.183 31.877 31.700 -0.010 0.000 0.784 116 N N -1.491 117.208 118.700 -0.002 0.000 2.204 116 N HA 0.061 4.813 4.740 0.019 0.000 0.219 116 N C 0.148 175.663 175.510 0.009 0.000 1.151 116 N CA 0.147 53.198 53.050 0.003 0.000 0.867 116 N CB 0.288 38.773 38.487 -0.004 0.000 1.043 116 N HN 0.186 nan 8.380 nan 0.000 0.516 117 S N 1.330 117.038 115.700 0.013 0.000 2.614 117 S HA 0.444 4.925 4.470 0.019 0.000 0.265 117 S C 0.392 175.013 174.600 0.036 0.000 1.303 117 S CA -0.602 57.613 58.200 0.024 0.000 1.000 117 S CB 1.484 64.698 63.200 0.024 0.000 0.935 117 S HN 0.393 nan 8.310 nan 0.000 0.551 118 R N -0.444 120.086 120.500 0.050 0.000 2.808 118 R HA 0.814 5.165 4.340 0.019 0.000 0.272 118 R C -1.870 174.473 176.300 0.072 0.000 0.995 118 R CA -1.070 55.073 56.100 0.071 0.000 0.917 118 R CB 1.369 31.730 30.300 0.102 0.000 1.217 118 R HN 0.464 nan 8.270 nan 0.000 0.471 119 V N 2.347 122.299 119.914 0.062 0.000 2.715 119 V HA 0.580 4.711 4.120 0.019 0.000 0.310 119 V C -0.365 175.703 176.094 -0.044 0.000 1.054 119 V CA -0.929 61.374 62.300 0.004 0.000 0.928 119 V CB 1.893 33.701 31.823 -0.026 0.000 1.007 119 V HN 0.796 nan 8.190 nan 0.000 0.437 120 M N 5.506 125.009 119.600 -0.162 0.000 2.326 120 M HA 0.658 5.149 4.480 0.019 0.000 0.292 120 M C -1.677 174.408 176.300 -0.358 0.000 1.081 120 M CA -0.552 54.517 55.300 -0.385 0.000 0.919 120 M CB 1.927 34.151 32.600 -0.627 0.000 1.634 120 M HN 0.795 nan 8.290 nan 0.000 0.451 121 I N 1.553 121.915 120.570 -0.347 0.000 2.646 121 I HA 0.763 4.944 4.170 0.019 0.000 0.299 121 I C -1.112 174.891 176.117 -0.191 0.000 1.036 121 I CA -0.451 60.694 61.300 -0.258 0.000 1.074 121 I CB 2.336 40.244 38.000 -0.154 0.000 1.258 121 I HN 0.922 nan 8.210 nan 0.000 0.430 122 H N 2.107 121.117 119.070 -0.099 0.000 2.887 122 H HA 0.353 4.920 4.556 0.018 0.000 0.290 122 H C -1.823 173.472 175.328 -0.054 0.000 1.429 122 H CA -1.203 54.795 56.048 -0.082 0.000 1.137 122 H CB 1.187 30.889 29.762 -0.100 0.000 1.824 122 H HN 0.798 nan 8.280 nan 0.000 0.520 123 Q N 0.411 120.272 119.800 0.102 0.000 2.256 123 Q HA 0.496 4.847 4.340 0.019 0.000 0.232 123 Q C -2.646 173.305 176.000 -0.080 0.000 0.965 123 Q CA -1.903 53.904 55.803 0.007 0.000 0.908 123 Q CB 0.710 29.428 28.738 -0.034 0.000 1.209 123 Q HN 0.303 nan 8.270 nan 0.000 0.489 124 P HA 0.012 nan 4.420 nan 0.000 0.266 124 P C -1.111 176.120 177.300 -0.115 0.000 1.195 124 P CA 0.322 63.380 63.100 -0.069 0.000 0.768 124 P CB 0.383 32.049 31.700 -0.056 0.000 0.838 125 L N 2.103 123.261 121.223 -0.107 0.000 2.325 125 L HA 0.844 5.195 4.340 0.019 0.000 0.278 125 L C 0.974 177.818 176.870 -0.042 0.000 1.023 125 L CA -0.086 54.697 54.840 -0.096 0.000 0.811 125 L CB 1.888 43.880 42.059 -0.110 0.000 1.249 125 L HN 0.523 nan 8.230 nan 0.000 0.431 126 G N 0.327 109.111 108.800 -0.027 0.000 2.706 126 G HA2 0.771 4.743 3.960 0.019 0.000 0.307 126 G HA3 0.771 4.743 3.960 0.019 0.000 0.307 126 G C -1.382 173.526 174.900 0.013 0.000 1.307 126 G CA -0.227 44.874 45.100 0.002 0.000 0.790 126 G HN 0.868 nan 8.290 nan 0.000 0.503 127 G N -1.877 106.947 108.800 0.040 0.000 2.473 127 G HA2 0.603 4.574 3.960 0.019 0.000 0.298 127 G HA3 0.603 4.574 3.960 0.019 0.000 0.298 127 G C -2.354 172.605 174.900 0.099 0.000 1.575 127 G CA -0.368 44.759 45.100 0.045 0.000 0.846 127 G HN 1.262 nan 8.290 nan 0.000 0.585 128 Y N 0.218 120.478 120.300 -0.066 0.000 2.615 128 Y HA 0.771 5.332 4.550 0.018 0.000 0.341 128 Y C -0.917 174.933 175.900 -0.085 0.000 1.089 128 Y CA -0.761 57.269 58.100 -0.117 0.000 1.049 128 Y CB 2.333 40.696 38.460 -0.161 0.000 1.296 128 Y HN 0.576 nan 8.280 nan 0.000 0.470 129 Q N 2.202 121.401 119.800 -1.002 0.000 2.289 129 Q HA 0.634 4.985 4.340 0.019 0.000 0.270 129 Q C -0.885 174.628 176.000 -0.810 0.000 1.038 129 Q CA -0.369 55.064 55.803 -0.617 0.000 0.812 129 Q CB 2.664 31.173 28.738 -0.381 0.000 1.300 129 Q HN 1.101 nan 8.270 nan 0.000 0.427 130 G N 1.323 109.954 108.800 -0.281 0.000 2.356 130 G HA2 -0.047 3.925 3.960 0.019 0.000 0.266 130 G HA3 -0.047 3.925 3.960 0.019 0.000 0.266 130 G C -1.410 173.532 174.900 0.069 0.000 1.312 130 G CA -0.941 44.108 45.100 -0.085 0.000 0.922 130 G HN 0.443 nan 8.290 nan 0.000 0.480 131 Q N 0.048 119.918 119.800 0.116 0.000 2.392 131 Q HA 0.438 4.789 4.340 0.019 0.000 0.262 131 Q C 1.712 177.782 176.000 0.116 0.000 1.003 131 Q CA 0.224 56.083 55.803 0.094 0.000 0.888 131 Q CB 1.380 30.166 28.738 0.080 0.000 1.260 131 Q HN 0.972 nan 8.270 nan 0.000 0.435 132 A N 2.413 125.277 122.820 0.074 0.000 1.917 132 A HA -0.226 4.105 4.320 0.019 0.000 0.219 132 A C 2.048 179.668 177.584 0.059 0.000 1.182 132 A CA 2.366 54.441 52.037 0.064 0.000 0.633 132 A CB -0.812 18.212 19.000 0.039 0.000 0.819 132 A HN 0.856 nan 8.150 nan 0.000 0.448 133 T N 0.200 114.785 114.554 0.050 0.000 2.720 133 T HA -0.142 4.219 4.350 0.019 0.000 0.268 133 T C 1.463 176.182 174.700 0.031 0.000 1.037 133 T CA 1.624 63.743 62.100 0.033 0.000 1.144 133 T CB -0.405 68.480 68.868 0.029 0.000 0.864 133 T HN 0.515 nan 8.240 nan 0.000 0.444 134 D N 0.653 121.095 120.400 0.070 0.000 2.183 134 D HA 0.082 4.733 4.640 0.019 0.000 0.203 134 D C 2.112 178.375 176.300 -0.061 0.000 0.969 134 D CA 0.488 54.514 54.000 0.044 0.000 0.842 134 D CB -0.269 40.633 40.800 0.170 0.000 0.957 134 D HN 0.358 nan 8.370 nan 0.000 0.484 135 I N 1.162 121.781 120.570 0.082 0.000 2.208 135 I HA -0.250 3.932 4.170 0.019 0.000 0.245 135 I C 2.500 178.628 176.117 0.018 0.000 1.097 135 I CA 1.134 62.494 61.300 0.100 0.000 1.363 135 I CB -0.119 37.981 38.000 0.167 0.000 1.051 135 I HN 0.008 nan 8.210 nan 0.000 0.413 136 E N 1.465 121.670 120.200 0.009 0.000 2.072 136 E HA -0.219 4.142 4.350 0.019 0.000 0.191 136 E C 2.348 178.918 176.600 -0.050 0.000 0.985 136 E CA 1.216 57.609 56.400 -0.012 0.000 0.801 136 E CB -0.015 29.680 29.700 -0.008 0.000 0.750 136 E HN 0.437 nan 8.360 nan 0.000 0.452 137 I N 0.828 121.348 120.570 -0.082 0.000 2.163 137 I HA -0.317 3.865 4.170 0.019 0.000 0.243 137 I C 2.414 178.382 176.117 -0.248 0.000 1.085 137 I CA 1.346 62.546 61.300 -0.166 0.000 1.347 137 I CB -0.386 37.491 38.000 -0.205 0.000 1.044 137 I HN 0.291 nan 8.210 nan 0.000 0.408 138 H N -0.018 118.900 119.070 -0.253 0.000 2.470 138 H HA 0.065 4.633 4.556 0.018 0.000 0.289 138 H C 2.302 177.553 175.328 -0.128 0.000 1.033 138 H CA 1.156 57.059 56.048 -0.241 0.000 1.331 138 H CB 0.152 29.649 29.762 -0.442 0.000 1.414 138 H HN 0.363 nan 8.280 nan 0.000 0.545 139 A N 1.409 124.231 122.820 0.004 0.000 1.898 139 A HA -0.166 4.165 4.320 0.019 0.000 0.216 139 A C 2.438 180.008 177.584 -0.024 0.000 1.181 139 A CA 1.327 53.365 52.037 0.002 0.000 0.620 139 A CB -0.465 18.540 19.000 0.008 0.000 0.819 139 A HN 0.274 nan 8.150 nan 0.000 0.442 140 R N -0.271 120.202 120.500 -0.045 0.000 2.091 140 R HA -0.224 4.127 4.340 0.019 0.000 0.238 140 R C 2.111 178.374 176.300 -0.062 0.000 1.136 140 R CA 2.023 58.092 56.100 -0.053 0.000 0.959 140 R CB -0.236 30.026 30.300 -0.063 0.000 0.856 140 R HN 0.526 nan 8.270 nan 0.000 0.437 141 E N 0.726 120.873 120.200 -0.088 0.000 2.072 141 E HA -0.173 4.188 4.350 0.019 0.000 0.191 141 E C 1.813 178.379 176.600 -0.057 0.000 0.985 141 E CA 1.472 57.817 56.400 -0.091 0.000 0.801 141 E CB -0.305 29.308 29.700 -0.145 0.000 0.750 141 E HN 0.502 nan 8.360 nan 0.000 0.452 142 I N -0.124 120.424 120.570 -0.037 0.000 2.493 142 I HA -0.188 3.994 4.170 0.019 0.000 0.254 142 I C 1.742 177.839 176.117 -0.033 0.000 1.160 142 I CA 0.712 61.996 61.300 -0.027 0.000 1.445 142 I CB 0.088 38.083 38.000 -0.008 0.000 1.086 142 I HN 0.193 nan 8.210 nan 0.000 0.433 143 L N 0.333 121.537 121.223 -0.031 0.000 2.109 143 L HA -0.183 4.168 4.340 0.019 0.000 0.207 143 L C 2.477 179.328 176.870 -0.031 0.000 1.086 143 L CA 1.183 56.006 54.840 -0.028 0.000 0.760 143 L CB -0.533 41.512 42.059 -0.023 0.000 0.910 143 L HN 0.118 nan 8.230 nan 0.000 0.437 144 K N -0.305 120.073 120.400 -0.037 0.000 2.057 144 K HA -0.117 4.214 4.320 0.019 0.000 0.206 144 K C 2.075 178.650 176.600 -0.042 0.000 1.050 144 K CA 1.094 57.359 56.287 -0.037 0.000 0.935 144 K CB -0.195 32.279 32.500 -0.042 0.000 0.715 144 K HN 0.082 nan 8.250 nan 0.000 0.439 145 V N 2.033 121.917 119.914 -0.051 0.000 2.295 145 V HA -0.284 3.847 4.120 0.019 0.000 0.246 145 V C 2.388 178.439 176.094 -0.071 0.000 1.049 145 V CA 1.772 64.032 62.300 -0.066 0.000 1.024 145 V CB -0.422 31.360 31.823 -0.069 0.000 0.648 145 V HN 0.350 nan 8.190 nan 0.000 0.447 146 K N 0.215 120.582 120.400 -0.055 0.000 2.063 146 K HA -0.188 4.144 4.320 0.019 0.000 0.208 146 K C 2.153 178.734 176.600 -0.032 0.000 1.048 146 K CA 1.842 58.102 56.287 -0.045 0.000 0.928 146 K CB -0.661 31.820 32.500 -0.032 0.000 0.713 146 K HN 0.495 nan 8.250 nan 0.000 0.442 147 G N 1.017 109.801 108.800 -0.026 0.000 2.421 147 G HA2 -0.303 3.668 3.960 0.019 0.000 0.216 147 G HA3 -0.303 3.668 3.960 0.019 0.000 0.216 147 G C 1.603 176.496 174.900 -0.012 0.000 1.171 147 G CA 1.001 46.093 45.100 -0.014 0.000 0.775 147 G HN 0.273 nan 8.290 nan 0.000 0.543 148 R N -0.116 120.367 120.500 -0.027 0.000 2.075 148 R HA 0.042 4.394 4.340 0.019 0.000 0.232 148 R C 2.563 178.846 176.300 -0.029 0.000 1.126 148 R CA 1.304 57.389 56.100 -0.025 0.000 0.963 148 R CB -0.496 29.779 30.300 -0.042 0.000 0.858 148 R HN 0.248 nan 8.270 nan 0.000 0.435 149 M N 0.833 120.384 119.600 -0.081 0.000 2.117 149 M HA -0.099 4.392 4.480 0.019 0.000 0.262 149 M C 1.551 177.880 176.300 0.048 0.000 1.065 149 M CA 1.502 56.733 55.300 -0.116 0.000 1.114 149 M CB -1.278 31.187 32.600 -0.224 0.000 1.361 149 M HN 0.139 nan 8.290 nan 0.000 0.408 150 N N 0.626 119.347 118.700 0.035 0.000 2.188 150 N HA -0.130 4.621 4.740 0.019 0.000 0.184 150 N C 1.652 177.210 175.510 0.080 0.000 1.018 150 N CA 1.140 54.230 53.050 0.068 0.000 0.858 150 N CB -0.264 38.248 38.487 0.042 0.000 0.989 150 N HN 0.515 nan 8.380 nan 0.000 0.426 151 E N 0.625 120.862 120.200 0.060 0.000 2.051 151 E HA -0.092 4.270 4.350 0.019 0.000 0.192 151 E C 2.009 178.662 176.600 0.088 0.000 0.991 151 E CA 0.726 57.160 56.400 0.057 0.000 0.799 151 E CB -0.155 29.569 29.700 0.039 0.000 0.748 151 E HN 0.290 nan 8.360 nan 0.000 0.449 152 L N 0.293 121.600 121.223 0.140 0.000 2.093 152 L HA -0.159 4.193 4.340 0.019 0.000 0.208 152 L C 2.587 179.619 176.870 0.269 0.000 1.085 152 L CA 0.567 55.541 54.840 0.223 0.000 0.755 152 L CB -0.312 41.920 42.059 0.288 0.000 0.904 152 L HN 0.237 nan 8.230 nan 0.000 0.435 153 M N -0.341 119.421 119.600 0.270 0.000 2.117 153 M HA -0.176 4.315 4.480 0.019 0.000 0.262 153 M C 2.608 178.994 176.300 0.143 0.000 1.065 153 M CA 1.974 57.402 55.300 0.213 0.000 1.114 153 M CB -1.098 31.639 32.600 0.230 0.000 1.361 153 M HN 0.311 nan 8.290 nan 0.000 0.408 154 A N 0.268 123.149 122.820 0.102 0.000 1.877 154 A HA -0.185 4.146 4.320 0.019 0.000 0.216 154 A C 2.199 179.789 177.584 0.011 0.000 1.186 154 A CA 1.528 53.591 52.037 0.044 0.000 0.620 154 A CB -0.994 18.023 19.000 0.028 0.000 0.822 154 A HN 0.436 nan 8.150 nan 0.000 0.443 155 L N -0.748 120.475 121.223 -0.001 0.000 2.012 155 L HA -0.209 4.142 4.340 0.019 0.000 0.210 155 L C 2.304 179.084 176.870 -0.151 0.000 1.073 155 L CA 2.339 57.120 54.840 -0.098 0.000 0.748 155 L CB -0.719 41.246 42.059 -0.156 0.000 0.891 155 L HN 0.538 nan 8.230 nan 0.000 0.431 156 H N -1.525 117.540 119.070 -0.009 0.000 2.512 156 H HA 0.039 4.605 4.556 0.018 0.000 0.279 156 H C 1.963 177.271 175.328 -0.033 0.000 0.999 156 H CA 1.631 57.660 56.048 -0.031 0.000 1.283 156 H CB -0.062 29.659 29.762 -0.069 0.000 1.421 156 H HN 0.562 nan 8.280 nan 0.000 0.554 157 T N -3.733 110.867 114.554 0.077 0.000 3.040 157 T HA 0.224 4.586 4.350 0.019 0.000 0.252 157 T C 1.851 176.525 174.700 -0.044 0.000 1.064 157 T CA 0.865 62.981 62.100 0.027 0.000 1.110 157 T CB 0.363 69.258 68.868 0.045 0.000 0.921 157 T HN 0.407 nan 8.240 nan 0.000 0.480 158 G N 1.019 109.790 108.800 -0.049 0.000 2.176 158 G HA2 -0.224 3.748 3.960 0.019 0.000 0.253 158 G HA3 -0.224 3.748 3.960 0.019 0.000 0.253 158 G C 0.097 174.939 174.900 -0.096 0.000 0.979 158 G CA 0.003 45.062 45.100 -0.069 0.000 0.641 158 G HN 0.630 nan 8.290 nan 0.000 0.530 159 Q N 1.057 120.780 119.800 -0.129 0.000 2.443 159 Q HA 0.485 4.836 4.340 0.019 0.000 0.232 159 Q C 1.106 177.061 176.000 -0.074 0.000 1.026 159 Q CA 0.593 56.302 55.803 -0.157 0.000 0.924 159 Q CB 1.061 29.654 28.738 -0.243 0.000 1.256 159 Q HN 0.846 nan 8.270 nan 0.000 0.519 160 S N -0.037 115.627 115.700 -0.060 0.000 2.603 160 S HA 0.103 4.584 4.470 0.019 0.000 0.268 160 S C 1.087 175.684 174.600 -0.004 0.000 1.317 160 S CA -0.686 57.497 58.200 -0.027 0.000 1.012 160 S CB 0.628 63.814 63.200 -0.023 0.000 0.926 160 S HN 0.595 nan 8.310 nan 0.000 0.539 161 L N 1.358 122.584 121.223 0.005 0.000 1.989 161 L HA -0.126 4.225 4.340 0.019 0.000 0.211 161 L C 2.579 179.464 176.870 0.025 0.000 1.071 161 L CA 2.198 57.050 54.840 0.019 0.000 0.749 161 L CB -1.129 40.939 42.059 0.014 0.000 0.890 161 L HN 0.901 nan 8.230 nan 0.000 0.431 162 E N -0.766 119.444 120.200 0.017 0.000 2.274 162 E HA -0.272 4.089 4.350 0.019 0.000 0.194 162 E C 2.018 178.636 176.600 0.031 0.000 0.996 162 E CA 1.081 57.494 56.400 0.021 0.000 0.840 162 E CB -0.540 29.168 29.700 0.014 0.000 0.772 162 E HN 0.653 nan 8.360 nan 0.000 0.491 163 Q N 1.001 120.818 119.800 0.029 0.000 2.079 163 Q HA -0.080 4.272 4.340 0.019 0.000 0.200 163 Q C 2.147 178.202 176.000 0.093 0.000 0.974 163 Q CA 1.036 56.866 55.803 0.045 0.000 0.840 163 Q CB -0.131 28.612 28.738 0.008 0.000 0.898 163 Q HN 0.190 nan 8.270 nan 0.000 0.430 164 I N 1.105 121.731 120.570 0.094 0.000 2.163 164 I HA -0.265 3.916 4.170 0.019 0.000 0.243 164 I C 2.043 178.220 176.117 0.099 0.000 1.085 164 I CA 1.716 63.097 61.300 0.135 0.000 1.347 164 I CB -1.297 36.772 38.000 0.116 0.000 1.044 164 I HN 0.417 nan 8.210 nan 0.000 0.408 165 E N 0.337 120.576 120.200 0.066 0.000 2.058 165 E HA -0.218 4.143 4.350 0.019 0.000 0.194 165 E C 2.347 178.975 176.600 0.046 0.000 0.997 165 E CA 1.061 57.489 56.400 0.047 0.000 0.801 165 E CB -0.194 29.526 29.700 0.032 0.000 0.746 165 E HN 0.472 nan 8.360 nan 0.000 0.450 166 R N 0.718 121.248 120.500 0.050 0.000 2.081 166 R HA -0.129 4.222 4.340 0.019 0.000 0.235 166 R C 1.634 177.967 176.300 0.055 0.000 1.131 166 R CA 1.384 57.513 56.100 0.048 0.000 0.960 166 R CB -0.107 30.222 30.300 0.048 0.000 0.856 166 R HN 0.146 nan 8.270 nan 0.000 0.436 167 D N -0.783 119.665 120.400 0.079 0.000 2.347 167 D HA -0.056 4.595 4.640 0.019 0.000 0.215 167 D C 1.394 177.713 176.300 0.033 0.000 0.976 167 D CA 1.197 55.240 54.000 0.071 0.000 0.884 167 D CB 0.249 41.130 40.800 0.134 0.000 0.915 167 D HN 0.362 nan 8.370 nan 0.000 0.526 168 T N -2.952 111.628 114.554 0.043 0.000 3.044 168 T HA 0.124 4.485 4.350 0.019 0.000 0.260 168 T C 1.419 176.140 174.700 0.035 0.000 1.019 168 T CA -0.297 61.826 62.100 0.039 0.000 0.921 168 T CB 0.596 69.497 68.868 0.055 0.000 1.053 168 T HN -0.210 nan 8.240 nan 0.000 0.533 169 E N 1.913 122.128 120.200 0.024 0.000 2.118 169 E HA 0.014 4.375 4.350 0.019 0.000 0.195 169 E C 0.808 177.410 176.600 0.004 0.000 0.992 169 E CA 1.025 57.432 56.400 0.011 0.000 0.804 169 E CB 0.153 29.860 29.700 0.012 0.000 0.741 169 E HN 0.628 nan 8.360 nan 0.000 0.458 170 R N 0.540 121.048 120.500 0.014 0.000 2.888 170 R HA 0.215 4.567 4.340 0.019 0.000 0.266 170 R C -0.717 175.594 176.300 0.020 0.000 1.020 170 R CA -0.925 55.183 56.100 0.014 0.000 0.963 170 R CB 1.028 31.339 30.300 0.019 0.000 1.197 170 R HN -0.108 nan 8.270 nan 0.000 0.481 171 D N 1.642 122.056 120.400 0.023 0.000 2.583 171 D HA -0.053 4.598 4.640 0.019 0.000 0.232 171 D C -0.104 176.129 176.300 -0.111 0.000 1.128 171 D CA 0.898 54.869 54.000 -0.048 0.000 0.859 171 D CB 0.515 41.282 40.800 -0.056 0.000 1.169 171 D HN 0.184 nan 8.370 nan 0.000 0.481 172 R N 2.374 122.732 120.500 -0.236 0.000 2.483 172 R HA 0.343 4.694 4.340 0.019 0.000 0.303 172 R C -1.639 174.486 176.300 -0.291 0.000 0.987 172 R CA -0.539 55.459 56.100 -0.170 0.000 0.881 172 R CB 0.234 30.458 30.300 -0.126 0.000 1.177 172 R HN 0.131 nan 8.270 nan 0.000 0.451 173 F N 4.838 124.755 119.950 -0.055 0.000 2.385 173 F HA 0.494 5.029 4.527 0.013 0.000 0.336 173 F C -0.333 175.423 175.800 -0.074 0.000 1.100 173 F CA -0.520 57.445 58.000 -0.059 0.000 1.116 173 F CB 1.148 40.128 39.000 -0.033 0.000 1.166 173 F HN 0.254 nan 8.300 nan 0.000 0.511 174 L N 2.301 123.583 121.223 0.098 0.000 2.409 174 L HA 0.424 4.775 4.340 0.019 0.000 0.272 174 L C 0.006 176.912 176.870 0.060 0.000 0.980 174 L CA -0.571 54.289 54.840 0.032 0.000 0.826 174 L CB 1.875 43.894 42.059 -0.067 0.000 1.268 174 L HN 0.650 nan 8.230 nan 0.000 0.407 175 S N 1.302 117.034 115.700 0.053 0.000 2.606 175 S HA 0.482 4.963 4.470 0.019 0.000 0.257 175 S C 1.423 176.047 174.600 0.040 0.000 1.327 175 S CA -0.015 58.212 58.200 0.044 0.000 0.984 175 S CB 0.977 64.197 63.200 0.034 0.000 0.941 175 S HN 0.743 nan 8.310 nan 0.000 0.576 176 A N 1.234 124.077 122.820 0.038 0.000 1.865 176 A HA 0.020 4.352 4.320 0.019 0.000 0.217 176 A C -0.271 177.339 177.584 0.045 0.000 1.191 176 A CA 1.726 53.787 52.037 0.041 0.000 0.623 176 A CB -2.287 16.736 19.000 0.039 0.000 0.826 176 A HN 0.740 nan 8.150 nan 0.000 0.444 177 P HA -0.116 nan 4.420 nan 0.000 0.217 177 P C 1.093 178.425 177.300 0.053 0.000 1.150 177 P CA 1.419 64.546 63.100 0.045 0.000 0.832 177 P CB -0.086 31.638 31.700 0.040 0.000 0.787 178 E N -0.472 119.760 120.200 0.054 0.000 2.150 178 E HA -0.106 4.256 4.350 0.019 0.000 0.193 178 E C 2.067 178.719 176.600 0.088 0.000 0.985 178 E CA 1.042 57.483 56.400 0.068 0.000 0.814 178 E CB -0.466 29.264 29.700 0.051 0.000 0.752 178 E HN 0.154 nan 8.360 nan 0.000 0.466 179 A N 0.777 123.635 122.820 0.063 0.000 1.930 179 A HA -0.112 4.219 4.320 0.019 0.000 0.217 179 A C 2.444 180.085 177.584 0.095 0.000 1.175 179 A CA 0.893 52.972 52.037 0.071 0.000 0.627 179 A CB -0.452 18.571 19.000 0.039 0.000 0.815 179 A HN 0.101 nan 8.150 nan 0.000 0.443 180 V N 0.062 120.017 119.914 0.069 0.000 2.295 180 V HA -0.268 3.863 4.120 0.019 0.000 0.246 180 V C 2.522 178.654 176.094 0.064 0.000 1.049 180 V CA 2.284 64.615 62.300 0.052 0.000 1.024 180 V CB -0.707 31.140 31.823 0.041 0.000 0.648 180 V HN 0.790 nan 8.190 nan 0.000 0.447 181 E N -0.837 119.410 120.200 0.079 0.000 2.153 181 E HA -0.282 4.080 4.350 0.019 0.000 0.194 181 E C 2.078 178.735 176.600 0.096 0.000 0.988 181 E CA 1.515 57.960 56.400 0.076 0.000 0.811 181 E CB -0.190 29.558 29.700 0.080 0.000 0.746 181 E HN 0.722 nan 8.360 nan 0.000 0.466 182 Y N -0.436 119.868 120.300 0.008 0.000 2.516 182 Y HA 0.080 4.637 4.550 0.013 0.000 0.291 182 Y C 1.369 177.271 175.900 0.003 0.000 1.131 182 Y CA 1.395 59.500 58.100 0.008 0.000 1.281 182 Y CB 0.511 38.978 38.460 0.012 0.000 1.013 182 Y HN 0.217 nan 8.280 nan 0.000 0.554 183 G N -0.341 108.514 108.800 0.091 0.000 2.141 183 G HA2 -0.290 3.682 3.960 0.019 0.000 0.231 183 G HA3 -0.290 3.682 3.960 0.019 0.000 0.231 183 G C 0.922 175.868 174.900 0.076 0.000 0.984 183 G CA 0.413 45.531 45.100 0.030 0.000 0.660 183 G HN 0.425 nan 8.290 nan 0.000 0.525 184 L N -0.324 120.989 121.223 0.150 0.000 2.072 184 L HA 0.229 4.580 4.340 0.019 0.000 0.205 184 L C 1.798 178.684 176.870 0.027 0.000 1.079 184 L CA 1.876 56.781 54.840 0.108 0.000 0.752 184 L CB -0.216 41.910 42.059 0.111 0.000 0.906 184 L HN 0.551 nan 8.230 nan 0.000 0.436 185 V N -5.928 113.995 119.914 0.014 0.000 3.155 185 V HA 0.375 4.506 4.120 0.019 0.000 0.313 185 V C -0.041 176.013 176.094 -0.067 0.000 1.162 185 V CA -0.844 61.429 62.300 -0.044 0.000 1.048 185 V CB 1.748 33.553 31.823 -0.030 0.000 1.092 185 V HN -0.049 nan 8.190 nan 0.000 0.447 186 D N 0.798 121.103 120.400 -0.159 0.000 2.277 186 D HA 0.178 4.829 4.640 0.019 0.000 0.209 186 D C 0.836 177.074 176.300 -0.103 0.000 0.970 186 D CA 1.619 55.525 54.000 -0.156 0.000 0.874 186 D CB 0.919 41.569 40.800 -0.249 0.000 0.982 186 D HN 0.883 nan 8.370 nan 0.000 0.504 187 S N -0.634 115.006 115.700 -0.100 0.000 2.611 187 S HA 0.465 4.947 4.470 0.019 0.000 0.268 187 S C -1.006 173.679 174.600 0.143 0.000 1.156 187 S CA -0.935 57.291 58.200 0.043 0.000 0.817 187 S CB 1.275 64.538 63.200 0.105 0.000 1.122 187 S HN -0.020 nan 8.310 nan 0.000 0.466 188 I N 1.513 122.167 120.570 0.140 0.000 2.365 188 I HA 0.291 4.472 4.170 0.019 0.000 0.291 188 I C -0.326 175.884 176.117 0.156 0.000 1.004 188 I CA -0.783 60.599 61.300 0.137 0.000 1.311 188 I CB 1.014 39.062 38.000 0.081 0.000 1.401 188 I HN 0.516 nan 8.210 nan 0.000 0.491 189 L N 6.520 127.816 121.223 0.121 0.000 2.369 189 L HA 0.172 4.523 4.340 0.019 0.000 0.279 189 L C 0.526 177.383 176.870 -0.021 0.000 1.108 189 L CA -0.075 54.765 54.840 -0.001 0.000 0.852 189 L CB 0.572 42.544 42.059 -0.146 0.000 1.169 189 L HN 0.684 nan 8.230 nan 0.000 0.452 190 T N -0.009 114.549 114.554 0.007 0.000 2.895 190 T HA 0.344 4.705 4.350 0.019 0.000 0.283 190 T C 0.488 175.225 174.700 0.062 0.000 1.014 190 T CA -0.799 61.335 62.100 0.058 0.000 1.037 190 T CB 0.949 69.888 68.868 0.119 0.000 1.006 190 T HN 0.496 nan 8.240 nan 0.000 0.468 191 H N 0.000 119.050 119.070 -0.034 0.000 2.539 191 H HA 0.000 4.567 4.556 0.018 0.000 0.296 191 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 191 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496