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 3p2l_1_G DATA FIRST_RESID 6 DATA SEQUENCE LVPTVIXXXX XXXRAFDIYS RLLKERIVFL NGEVNDHSAN LVIAQLLFLE DATA SEQUENCE SEDPDKDIYF YINSPGGXVT AGXGVYDTXQ FIKPDVSTIC IGLAASXGSL DATA SEQUENCE LLAGGAKGKR YSLPSSQIXI HQPLGGFRGQ ASDIEIHAKN ILRIKDRLNK DATA SEQUENCE VLAHHTGQDL ETIVKDTDRD NFXXADEAKA YGLIDHVIES REA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.879 176.870 0.015 0.000 1.165 6 L CA 0.000 54.850 54.840 0.017 0.000 0.813 6 L CB 0.000 42.072 42.059 0.022 0.000 0.961 7 V N 0.737 120.671 119.914 0.032 0.000 2.446 7 V HA 0.348 4.478 4.120 0.016 0.000 0.276 7 V C -2.059 174.030 176.094 -0.008 0.000 1.030 7 V CA -1.348 60.963 62.300 0.018 0.000 1.033 7 V CB -0.495 31.379 31.823 0.084 0.000 0.993 7 V HN 0.024 nan 8.190 nan 0.000 0.477 8 P HA 0.311 nan 4.420 nan 0.000 0.270 8 P C 0.137 177.428 177.300 -0.014 0.000 1.223 8 P CA 0.057 63.138 63.100 -0.031 0.000 0.785 8 P CB 0.479 32.147 31.700 -0.053 0.000 0.923 9 T N -1.332 113.227 114.554 0.008 0.000 2.918 9 T HA 0.650 5.010 4.350 0.016 0.000 0.286 9 T C -0.726 174.001 174.700 0.044 0.000 1.026 9 T CA -0.625 61.500 62.100 0.041 0.000 1.031 9 T CB 0.769 69.665 68.868 0.048 0.000 1.046 9 T HN 0.064 nan 8.240 nan 0.000 0.479 10 V N 3.517 123.483 119.914 0.086 0.000 2.789 10 V HA 0.556 4.686 4.120 0.016 0.000 0.311 10 V C -0.037 176.131 176.094 0.123 0.000 1.073 10 V CA -1.000 61.337 62.300 0.062 0.000 0.921 10 V CB 1.719 33.545 31.823 0.005 0.000 1.009 10 V HN 0.936 nan 8.190 nan 0.000 0.426 20 A N 0.735 123.638 122.820 0.137 0.000 2.342 20 A HA 0.896 5.226 4.320 0.016 0.000 0.323 20 A C -0.798 176.824 177.584 0.063 0.000 1.125 20 A CA -0.248 51.903 52.037 0.189 0.000 0.785 20 A CB 0.891 19.928 19.000 0.061 0.000 1.221 20 A HN 0.178 nan 8.150 nan 0.000 0.463 21 F N 0.913 120.871 119.950 0.013 0.000 2.603 21 F HA 0.403 4.939 4.527 0.016 0.000 0.317 21 F C 0.190 175.998 175.800 0.014 0.000 1.066 21 F CA -0.942 57.069 58.000 0.019 0.000 0.941 21 F CB 1.961 40.978 39.000 0.028 0.000 1.291 21 F HN 0.722 nan 8.300 nan 0.000 0.472 22 D N 0.725 121.244 120.400 0.198 0.000 2.383 22 D HA 0.100 4.750 4.640 0.016 0.000 0.248 22 D C 0.989 177.347 176.300 0.097 0.000 1.170 22 D CA -0.384 53.688 54.000 0.120 0.000 0.977 22 D CB 1.181 42.050 40.800 0.115 0.000 1.120 22 D HN 0.546 nan 8.370 nan 0.000 0.481 23 I N 0.002 120.547 120.570 -0.041 0.000 2.163 23 I HA -0.310 3.870 4.170 0.016 0.000 0.243 23 I C 1.824 177.879 176.117 -0.103 0.000 1.085 23 I CA 1.410 62.619 61.300 -0.151 0.000 1.347 23 I CB -0.283 37.514 38.000 -0.338 0.000 1.044 23 I HN 0.358 nan 8.210 nan 0.000 0.408 24 Y N -0.269 120.088 120.300 0.094 0.000 2.181 24 Y HA -0.221 4.339 4.550 0.017 0.000 0.288 24 Y C 2.970 178.983 175.900 0.187 0.000 1.146 24 Y CA 1.625 59.819 58.100 0.157 0.000 1.164 24 Y CB -1.276 37.259 38.460 0.124 0.000 0.982 24 Y HN 0.150 nan 8.280 nan 0.000 0.515 25 S N -0.472 115.413 115.700 0.308 0.000 2.368 25 S HA -0.227 4.253 4.470 0.016 0.000 0.225 25 S C 2.226 177.006 174.600 0.300 0.000 1.030 25 S CA 1.460 59.842 58.200 0.302 0.000 0.999 25 S CB -0.196 63.195 63.200 0.318 0.000 0.844 25 S HN 0.361 nan 8.310 nan 0.000 0.459 26 R N 1.442 122.069 120.500 0.211 0.000 2.073 26 R HA 0.077 4.426 4.340 0.016 0.000 0.234 26 R C 2.026 178.375 176.300 0.080 0.000 1.134 26 R CA 1.641 57.767 56.100 0.044 0.000 0.952 26 R CB -0.986 29.299 30.300 -0.025 0.000 0.850 26 R HN 0.442 nan 8.270 nan 0.000 0.433 27 L N 0.414 121.722 121.223 0.142 0.000 2.265 27 L HA -0.108 4.242 4.340 0.016 0.000 0.215 27 L C 2.163 179.157 176.870 0.206 0.000 1.117 27 L CA 0.526 55.474 54.840 0.180 0.000 0.782 27 L CB -0.479 41.749 42.059 0.282 0.000 0.914 27 L HN 0.233 nan 8.230 nan 0.000 0.441 28 L N 0.358 121.724 121.223 0.239 0.000 2.217 28 L HA -0.170 4.180 4.340 0.016 0.000 0.211 28 L C 2.450 179.458 176.870 0.230 0.000 1.107 28 L CA 1.554 56.544 54.840 0.251 0.000 0.783 28 L CB -0.484 41.743 42.059 0.280 0.000 0.919 28 L HN 0.126 nan 8.230 nan 0.000 0.442 29 K N -0.243 120.269 120.400 0.186 0.000 2.280 29 K HA -0.130 4.200 4.320 0.016 0.000 0.202 29 K C 1.098 177.758 176.600 0.099 0.000 1.047 29 K CA 1.412 57.780 56.287 0.135 0.000 0.942 29 K CB 0.037 32.567 32.500 0.050 0.000 0.739 29 K HN 0.494 nan 8.250 nan 0.000 0.457 30 E N 0.538 120.806 120.200 0.113 0.000 2.465 30 E HA 0.066 4.426 4.350 0.016 0.000 0.195 30 E C -0.528 176.178 176.600 0.177 0.000 1.028 30 E CA -0.124 56.348 56.400 0.120 0.000 0.899 30 E CB 0.394 30.157 29.700 0.104 0.000 1.032 30 E HN 0.244 nan 8.360 nan 0.000 0.468 31 R N 0.284 120.878 120.500 0.155 0.000 3.776 31 R HA -0.168 4.182 4.340 0.016 0.000 0.312 31 R C -0.286 176.129 176.300 0.191 0.000 1.181 31 R CA 0.489 56.666 56.100 0.130 0.000 0.836 31 R CB -2.347 27.983 30.300 0.051 0.000 1.324 31 R HN 0.213 nan 8.270 nan 0.000 0.501 32 I N 1.084 121.782 120.570 0.215 0.000 2.342 32 I HA 0.261 4.441 4.170 0.016 0.000 0.291 32 I C 0.443 176.625 176.117 0.108 0.000 1.010 32 I CA -0.631 60.781 61.300 0.186 0.000 1.308 32 I CB 1.580 39.676 38.000 0.161 0.000 1.400 32 I HN -0.189 nan 8.210 nan 0.000 0.488 33 V N 6.997 126.948 119.914 0.062 0.000 2.680 33 V HA 0.469 4.599 4.120 0.016 0.000 0.309 33 V C -0.578 175.580 176.094 0.107 0.000 1.052 33 V CA -0.669 61.693 62.300 0.102 0.000 0.908 33 V CB 1.907 33.753 31.823 0.038 0.000 1.001 33 V HN 0.353 nan 8.190 nan 0.000 0.431 34 F N 4.113 124.274 119.950 0.351 0.000 2.480 34 F HA 0.728 5.264 4.527 0.016 0.000 0.329 34 F C -0.273 175.734 175.800 0.345 0.000 1.091 34 F CA -0.788 57.418 58.000 0.344 0.000 0.972 34 F CB 1.877 40.978 39.000 0.168 0.000 1.150 34 F HN 0.320 nan 8.300 nan 0.000 0.467 35 L N 3.606 125.140 121.223 0.519 0.000 2.343 35 L HA 0.592 4.942 4.340 0.016 0.000 0.278 35 L C -1.376 175.618 176.870 0.208 0.000 0.996 35 L CA -0.327 54.720 54.840 0.345 0.000 0.831 35 L CB 1.224 43.491 42.059 0.347 0.000 1.232 35 L HN 0.648 nan 8.230 nan 0.000 0.413 36 N N 3.705 122.496 118.700 0.152 0.000 2.371 36 N HA 0.802 5.551 4.740 0.016 0.000 0.291 36 N C -0.156 175.396 175.510 0.070 0.000 1.053 36 N CA 0.651 53.762 53.050 0.101 0.000 0.870 36 N CB 1.873 40.397 38.487 0.061 0.000 1.503 36 N HN 1.108 nan 8.380 nan 0.000 0.485 37 G N 1.644 110.481 108.800 0.062 0.000 2.632 37 G HA2 -0.216 3.754 3.960 0.016 0.000 0.224 37 G HA3 -0.216 3.754 3.960 0.016 0.000 0.224 37 G C -0.696 174.242 174.900 0.062 0.000 1.341 37 G CA -0.570 44.562 45.100 0.055 0.000 0.880 37 G HN 0.733 nan 8.290 nan 0.000 0.566 38 E N -0.930 119.306 120.200 0.060 0.000 2.442 38 E HA 0.308 4.668 4.350 0.016 0.000 0.262 38 E C 0.575 177.220 176.600 0.075 0.000 1.004 38 E CA -0.060 56.377 56.400 0.063 0.000 0.928 38 E CB 0.688 30.423 29.700 0.059 0.000 0.937 38 E HN 0.482 nan 8.360 nan 0.000 0.446 39 V N 5.405 125.364 119.914 0.074 0.000 2.415 39 V HA 0.060 4.190 4.120 0.016 0.000 0.267 39 V C 0.036 176.174 176.094 0.075 0.000 1.042 39 V CA 0.024 62.373 62.300 0.081 0.000 1.000 39 V CB -0.129 31.743 31.823 0.081 0.000 1.015 39 V HN 0.682 nan 8.190 nan 0.000 0.478 40 N N 2.507 121.256 118.700 0.082 0.000 2.831 40 N HA 0.376 5.125 4.740 0.016 0.000 0.276 40 N C 0.305 175.863 175.510 0.081 0.000 1.416 40 N CA -0.901 52.196 53.050 0.078 0.000 0.799 40 N CB 0.716 39.253 38.487 0.083 0.000 1.554 40 N HN 0.117 nan 8.380 nan 0.000 0.541 41 D N -1.220 119.226 120.400 0.077 0.000 2.123 41 D HA -0.218 4.432 4.640 0.016 0.000 0.196 41 D C 1.252 177.598 176.300 0.077 0.000 0.992 41 D CA 1.397 55.437 54.000 0.066 0.000 0.833 41 D CB -0.361 40.475 40.800 0.060 0.000 0.954 41 D HN 0.632 nan 8.370 nan 0.000 0.455 42 H N 0.744 119.827 119.070 0.021 0.000 2.293 42 H HA -0.104 4.462 4.556 0.016 0.000 0.300 42 H C 2.060 177.401 175.328 0.022 0.000 1.082 42 H CA 2.205 58.263 56.048 0.017 0.000 1.308 42 H CB 0.275 30.045 29.762 0.013 0.000 1.375 42 H HN 0.152 nan 8.280 nan 0.000 0.495 43 S N 0.245 115.964 115.700 0.033 0.000 2.406 43 S HA 0.052 4.532 4.470 0.016 0.000 0.228 43 S C 2.394 176.986 174.600 -0.012 0.000 1.020 43 S CA 0.645 58.842 58.200 -0.007 0.000 0.965 43 S CB -0.298 62.960 63.200 0.096 0.000 0.798 43 S HN 0.522 nan 8.310 nan 0.000 0.488 44 A N 2.372 125.202 122.820 0.016 0.000 1.929 44 A HA 0.010 4.340 4.320 0.016 0.000 0.216 44 A C 2.099 179.674 177.584 -0.014 0.000 1.176 44 A CA 1.537 53.592 52.037 0.030 0.000 0.628 44 A CB -1.118 17.910 19.000 0.048 0.000 0.816 44 A HN 0.589 nan 8.150 nan 0.000 0.444 45 N N -0.694 117.979 118.700 -0.045 0.000 2.188 45 N HA -0.096 4.653 4.740 0.016 0.000 0.184 45 N C 1.500 176.957 175.510 -0.089 0.000 1.018 45 N CA 0.945 53.959 53.050 -0.059 0.000 0.858 45 N CB -0.243 38.209 38.487 -0.059 0.000 0.989 45 N HN 0.260 nan 8.380 nan 0.000 0.426 46 L N 0.050 121.185 121.223 -0.147 0.000 1.989 46 L HA -0.131 4.219 4.340 0.016 0.000 0.211 46 L C 2.116 178.942 176.870 -0.075 0.000 1.071 46 L CA 1.265 56.023 54.840 -0.137 0.000 0.749 46 L CB -0.774 41.166 42.059 -0.198 0.000 0.890 46 L HN 0.058 nan 8.230 nan 0.000 0.431 47 V N -0.387 119.491 119.914 -0.061 0.000 2.287 47 V HA -0.340 3.789 4.120 0.016 0.000 0.248 47 V C 2.432 178.457 176.094 -0.114 0.000 1.053 47 V CA 2.134 64.376 62.300 -0.097 0.000 1.027 47 V CB -0.477 31.281 31.823 -0.109 0.000 0.646 47 V HN 0.381 nan 8.190 nan 0.000 0.447 48 I N 0.362 120.885 120.570 -0.077 0.000 2.163 48 I HA -0.295 3.885 4.170 0.016 0.000 0.243 48 I C 2.698 178.799 176.117 -0.026 0.000 1.085 48 I CA 1.632 62.899 61.300 -0.054 0.000 1.347 48 I CB -0.659 37.321 38.000 -0.033 0.000 1.044 48 I HN 0.318 nan 8.210 nan 0.000 0.408 49 A N 0.345 123.152 122.820 -0.023 0.000 1.883 49 A HA -0.285 4.045 4.320 0.016 0.000 0.217 49 A C 2.244 179.857 177.584 0.049 0.000 1.186 49 A CA 1.809 53.848 52.037 0.004 0.000 0.624 49 A CB -0.715 18.271 19.000 -0.024 0.000 0.822 49 A HN 0.510 nan 8.150 nan 0.000 0.444 50 Q N -0.443 119.375 119.800 0.030 0.000 2.084 50 Q HA -0.100 4.250 4.340 0.016 0.000 0.202 50 Q C 2.112 178.174 176.000 0.104 0.000 0.978 50 Q CA 1.465 57.326 55.803 0.097 0.000 0.844 50 Q CB -0.363 28.409 28.738 0.056 0.000 0.898 50 Q HN 0.683 nan 8.270 nan 0.000 0.426 51 L N 0.257 121.477 121.223 -0.004 0.000 2.056 51 L HA -0.195 4.155 4.340 0.016 0.000 0.207 51 L C 2.331 179.206 176.870 0.009 0.000 1.078 51 L CA 0.908 55.722 54.840 -0.042 0.000 0.749 51 L CB -0.424 41.571 42.059 -0.108 0.000 0.901 51 L HN 0.258 nan 8.230 nan 0.000 0.433 52 L N -1.222 120.030 121.223 0.048 0.000 2.042 52 L HA -0.261 4.089 4.340 0.016 0.000 0.210 52 L C 2.575 179.502 176.870 0.094 0.000 1.076 52 L CA 1.283 56.166 54.840 0.071 0.000 0.749 52 L CB -0.556 41.552 42.059 0.082 0.000 0.893 52 L HN 0.185 nan 8.230 nan 0.000 0.432 53 F N 0.666 120.611 119.950 -0.009 0.000 2.075 53 F HA -0.223 4.314 4.527 0.016 0.000 0.297 53 F C 2.228 178.026 175.800 -0.004 0.000 1.113 53 F CA 1.530 59.529 58.000 0.000 0.000 1.218 53 F CB -0.356 38.649 39.000 0.008 0.000 0.984 53 F HN -0.145 nan 8.300 nan 0.000 0.472 54 L N 0.224 121.369 121.223 -0.130 0.000 2.042 54 L HA -0.250 4.100 4.340 0.016 0.000 0.210 54 L C 2.573 179.308 176.870 -0.225 0.000 1.076 54 L CA 2.071 56.766 54.840 -0.241 0.000 0.749 54 L CB -0.945 41.066 42.059 -0.080 0.000 0.893 54 L HN 0.320 nan 8.230 nan 0.000 0.432 55 E N -0.236 119.879 120.200 -0.142 0.000 2.085 55 E HA -0.273 4.087 4.350 0.016 0.000 0.194 55 E C 2.319 178.837 176.600 -0.138 0.000 0.994 55 E CA 1.586 57.912 56.400 -0.124 0.000 0.801 55 E CB 0.023 29.674 29.700 -0.082 0.000 0.743 55 E HN 0.334 nan 8.360 nan 0.000 0.453 56 S N 0.016 115.627 115.700 -0.148 0.000 2.368 56 S HA -0.165 4.315 4.470 0.016 0.000 0.225 56 S C 1.821 176.305 174.600 -0.194 0.000 1.030 56 S CA 1.208 59.327 58.200 -0.135 0.000 0.999 56 S CB -0.222 62.929 63.200 -0.082 0.000 0.844 56 S HN 0.281 nan 8.310 nan 0.000 0.459 57 E N 0.755 120.749 120.200 -0.342 0.000 2.051 57 E HA -0.011 4.349 4.350 0.016 0.000 0.192 57 E C 0.303 176.796 176.600 -0.179 0.000 0.991 57 E CA 0.909 57.126 56.400 -0.306 0.000 0.799 57 E CB -0.147 29.275 29.700 -0.463 0.000 0.748 57 E HN 0.532 nan 8.360 nan 0.000 0.449 58 D N -1.582 118.717 120.400 -0.168 0.000 2.764 58 D HA 0.135 4.785 4.640 0.016 0.000 0.227 58 D C -2.359 173.874 176.300 -0.112 0.000 1.347 58 D CA -1.757 52.174 54.000 -0.115 0.000 0.953 58 D CB 1.952 42.695 40.800 -0.096 0.000 1.476 58 D HN -0.289 nan 8.370 nan 0.000 0.585 59 P HA 0.050 nan 4.420 nan 0.000 0.225 59 P C 0.504 177.749 177.300 -0.092 0.000 1.156 59 P CA 0.740 63.782 63.100 -0.097 0.000 0.787 59 P CB 0.576 32.225 31.700 -0.086 0.000 0.802 60 D N -1.010 119.342 120.400 -0.079 0.000 2.324 60 D HA 0.022 4.672 4.640 0.016 0.000 0.212 60 D C 0.534 176.790 176.300 -0.073 0.000 0.984 60 D CA 0.458 54.416 54.000 -0.069 0.000 0.885 60 D CB 0.083 40.852 40.800 -0.052 0.000 0.996 60 D HN 0.222 nan 8.370 nan 0.000 0.505 61 K N 2.173 122.526 120.400 -0.078 0.000 2.368 61 K HA 0.068 4.398 4.320 0.016 0.000 0.282 61 K C -0.246 176.272 176.600 -0.137 0.000 1.035 61 K CA -0.449 55.789 56.287 -0.082 0.000 0.973 61 K CB 0.782 33.245 32.500 -0.062 0.000 0.957 61 K HN -0.088 nan 8.250 nan 0.000 0.474 62 D N 1.961 122.260 120.400 -0.167 0.000 2.515 62 D HA -0.041 4.609 4.640 0.016 0.000 0.232 62 D C 0.042 176.032 176.300 -0.516 0.000 1.157 62 D CA 0.682 54.486 54.000 -0.327 0.000 0.871 62 D CB 0.409 40.989 40.800 -0.366 0.000 1.200 62 D HN 0.259 nan 8.370 nan 0.000 0.466 63 I N 1.372 121.624 120.570 -0.529 0.000 2.603 63 I HA 0.246 4.426 4.170 0.016 0.000 0.300 63 I C -0.800 174.949 176.117 -0.614 0.000 1.017 63 I CA -0.891 60.120 61.300 -0.480 0.000 1.098 63 I CB 1.295 39.160 38.000 -0.224 0.000 1.279 63 I HN 0.182 nan 8.210 nan 0.000 0.437 64 Y N 5.176 125.478 120.300 0.005 0.000 2.345 64 Y HA 0.373 4.932 4.550 0.016 0.000 0.331 64 Y C -0.545 175.358 175.900 0.005 0.000 0.959 64 Y CA -0.737 57.339 58.100 -0.040 0.000 1.204 64 Y CB 0.950 39.360 38.460 -0.083 0.000 1.135 64 Y HN 0.289 nan 8.280 nan 0.000 0.477 65 F N 4.938 124.840 119.950 -0.080 0.000 2.308 65 F HA 0.425 4.962 4.527 0.016 0.000 0.370 65 F C -1.210 174.521 175.800 -0.114 0.000 1.100 65 F CA -2.221 55.739 58.000 -0.068 0.000 1.108 65 F CB -0.191 38.788 39.000 -0.036 0.000 1.293 65 F HN 0.353 nan 8.300 nan 0.000 0.478 66 Y N 6.180 126.476 120.300 -0.007 0.000 2.359 66 Y HA 0.394 4.953 4.550 0.016 0.000 0.334 66 Y C 0.281 176.085 175.900 -0.159 0.000 1.058 66 Y CA 0.124 58.164 58.100 -0.100 0.000 1.244 66 Y CB 0.666 39.049 38.460 -0.128 0.000 1.187 66 Y HN 0.334 nan 8.280 nan 0.000 0.510 67 I N 3.716 124.243 120.570 -0.071 0.000 2.406 67 I HA 0.281 4.461 4.170 0.016 0.000 0.290 67 I C -0.745 175.387 176.117 0.024 0.000 0.999 67 I CA -0.731 60.479 61.300 -0.151 0.000 1.124 67 I CB 1.769 39.569 38.000 -0.335 0.000 1.289 67 I HN 0.574 nan 8.210 nan 0.000 0.441 68 N N 4.157 122.893 118.700 0.059 0.000 2.653 68 N HA 0.365 5.115 4.740 0.016 0.000 0.261 68 N C -1.699 173.844 175.510 0.054 0.000 1.216 68 N CA -0.186 52.905 53.050 0.068 0.000 0.784 68 N CB 1.356 39.904 38.487 0.102 0.000 1.327 68 N HN 0.532 nan 8.380 nan 0.000 0.539 69 S N 2.780 118.499 115.700 0.033 0.000 2.543 69 S HA 0.544 5.024 4.470 0.016 0.000 0.271 69 S C -2.496 172.118 174.600 0.024 0.000 1.148 69 S CA -1.132 57.089 58.200 0.034 0.000 0.914 69 S CB 1.564 64.784 63.200 0.034 0.000 1.096 69 S HN 0.398 nan 8.310 nan 0.000 0.471 70 P HA 0.281 nan 4.420 nan 0.000 0.249 70 P C 0.900 178.208 177.300 0.012 0.000 1.229 70 P CA 0.957 64.070 63.100 0.022 0.000 0.788 70 P CB -0.376 31.348 31.700 0.040 0.000 1.072 71 G N -0.856 107.958 108.800 0.024 0.000 2.545 71 G HA2 0.275 4.245 3.960 0.016 0.000 0.216 71 G HA3 0.275 4.245 3.960 0.016 0.000 0.216 71 G C -0.234 174.699 174.900 0.056 0.000 1.314 71 G CA -0.344 44.779 45.100 0.037 0.000 0.906 71 G HN 0.652 nan 8.290 nan 0.000 0.563 75 T N 0.102 114.665 114.554 0.015 0.000 2.708 75 T HA -0.110 4.250 4.350 0.016 0.000 0.266 75 T C 1.851 176.566 174.700 0.026 0.000 1.037 75 T CA 2.190 64.298 62.100 0.013 0.000 1.146 75 T CB -0.516 68.355 68.868 0.005 0.000 0.865 75 T HN 0.767 nan 8.240 nan 0.000 0.435 76 A N 2.568 125.407 122.820 0.033 0.000 1.892 76 A HA 0.275 4.605 4.320 0.016 0.000 0.218 76 A C 1.874 179.493 177.584 0.058 0.000 1.188 76 A CA 1.436 53.498 52.037 0.042 0.000 0.631 76 A CB -1.707 17.321 19.000 0.048 0.000 0.822 76 A HN 0.793 nan 8.150 nan 0.000 0.447 80 V N 1.136 121.105 119.914 0.091 0.000 2.358 80 V HA -0.121 4.008 4.120 0.016 0.000 0.246 80 V C 2.166 178.329 176.094 0.116 0.000 1.047 80 V CA 2.153 64.503 62.300 0.083 0.000 1.035 80 V CB -0.805 31.093 31.823 0.125 0.000 0.658 80 V HN 0.455 nan 8.190 nan 0.000 0.452 81 Y N 1.574 121.910 120.300 0.061 0.000 2.128 81 Y HA -0.267 4.294 4.550 0.018 0.000 0.284 81 Y C 2.354 178.291 175.900 0.062 0.000 1.154 81 Y CA 2.187 60.323 58.100 0.061 0.000 1.149 81 Y CB -0.276 38.215 38.460 0.052 0.000 0.976 81 Y HN 0.282 nan 8.280 nan 0.000 0.505 82 D N -0.286 120.220 120.400 0.176 0.000 2.144 82 D HA -0.078 4.572 4.640 0.016 0.000 0.200 82 D C 1.063 177.387 176.300 0.039 0.000 0.978 82 D CA 1.278 55.334 54.000 0.093 0.000 0.833 82 D CB -0.514 40.350 40.800 0.107 0.000 0.961 82 D HN 0.278 nan 8.370 nan 0.000 0.470 86 F N 3.747 123.642 119.950 -0.092 0.000 2.098 86 F HA 0.146 4.683 4.527 0.017 0.000 0.294 86 F C 1.256 177.023 175.800 -0.055 0.000 1.107 86 F CA 0.634 58.599 58.000 -0.058 0.000 1.234 86 F CB 0.092 39.065 39.000 -0.045 0.000 1.002 86 F HN 0.059 nan 8.300 nan 0.000 0.472 87 I N -0.253 120.209 120.570 -0.180 0.000 2.836 87 I HA 0.041 4.221 4.170 0.016 0.000 0.285 87 I C 1.202 177.169 176.117 -0.250 0.000 1.174 87 I CA -0.570 60.569 61.300 -0.267 0.000 1.405 87 I CB 0.691 38.637 38.000 -0.090 0.000 1.385 87 I HN 0.136 nan 8.210 nan 0.000 0.594 88 K N 2.505 122.763 120.400 -0.238 0.000 2.009 88 K HA 0.011 4.341 4.320 0.016 0.000 0.210 88 K C -1.478 175.041 176.600 -0.136 0.000 1.049 88 K CA 0.923 57.101 56.287 -0.181 0.000 0.929 88 K CB -1.771 30.637 32.500 -0.154 0.000 0.714 88 K HN 0.555 nan 8.250 nan 0.000 0.440 89 P HA 0.005 nan 4.420 nan 0.000 0.269 89 P C -0.810 176.423 177.300 -0.112 0.000 1.215 89 P CA 0.094 63.123 63.100 -0.118 0.000 0.780 89 P CB 0.373 31.995 31.700 -0.129 0.000 0.898 90 D N 0.772 121.110 120.400 -0.104 0.000 2.390 90 D HA 0.104 4.754 4.640 0.016 0.000 0.249 90 D C -0.353 175.877 176.300 -0.116 0.000 1.144 90 D CA 0.258 54.204 54.000 -0.090 0.000 0.880 90 D CB 0.351 41.110 40.800 -0.068 0.000 1.182 90 D HN -0.059 nan 8.370 nan 0.000 0.451 91 V N 2.516 122.380 119.914 -0.083 0.000 2.333 91 V HA 0.171 4.301 4.120 0.016 0.000 0.274 91 V C 0.567 176.656 176.094 -0.009 0.000 1.028 91 V CA -0.641 61.619 62.300 -0.068 0.000 0.851 91 V CB 1.243 33.044 31.823 -0.036 0.000 1.000 91 V HN 0.455 nan 8.190 nan 0.000 0.456 92 S N 4.474 120.163 115.700 -0.018 0.000 2.513 92 S HA 0.510 4.990 4.470 0.016 0.000 0.276 92 S C 0.311 174.991 174.600 0.134 0.000 1.254 92 S CA -0.437 57.823 58.200 0.100 0.000 1.053 92 S CB 0.651 63.976 63.200 0.208 0.000 0.958 92 S HN 0.950 nan 8.310 nan 0.000 0.491 93 T N 2.685 117.308 114.554 0.115 0.000 2.867 93 T HA 0.729 5.089 4.350 0.016 0.000 0.282 93 T C -0.568 174.152 174.700 0.033 0.000 1.000 93 T CA -0.734 61.386 62.100 0.033 0.000 1.042 93 T CB 0.722 69.581 68.868 -0.016 0.000 0.973 93 T HN 0.411 nan 8.240 nan 0.000 0.465 94 I N 2.011 122.513 120.570 -0.113 0.000 2.500 94 I HA 0.324 4.504 4.170 0.016 0.000 0.286 94 I C 0.008 176.099 176.117 -0.044 0.000 1.063 94 I CA -0.653 60.593 61.300 -0.090 0.000 1.062 94 I CB 1.611 39.373 38.000 -0.397 0.000 1.223 94 I HN 0.902 nan 8.210 nan 0.000 0.435 95 C N 8.213 127.529 119.300 0.028 0.000 2.499 95 C HA 0.648 5.118 4.460 0.016 0.000 0.386 95 C C 0.705 175.761 174.990 0.109 0.000 1.293 95 C CA -0.458 58.586 59.018 0.044 0.000 1.884 95 C CB -1.155 26.604 27.740 0.031 0.000 2.509 95 C HN 0.714 nan 8.230 nan 0.000 0.566 96 I N 5.231 125.885 120.570 0.140 0.000 2.833 96 I HA 0.647 4.827 4.170 0.016 0.000 0.286 96 I C 0.555 176.740 176.117 0.112 0.000 1.287 96 I CA 0.183 61.580 61.300 0.161 0.000 1.046 96 I CB 0.069 38.217 38.000 0.246 0.000 1.612 96 I HN 0.884 nan 8.210 nan 0.000 0.585 97 G N 3.779 112.628 108.800 0.082 0.000 2.483 97 G HA2 -0.074 3.895 3.960 0.016 0.000 0.196 97 G HA3 -0.074 3.895 3.960 0.016 0.000 0.196 97 G C -0.988 173.946 174.900 0.056 0.000 2.335 97 G CA 0.030 45.168 45.100 0.064 0.000 1.576 97 G HN 0.539 nan 8.290 nan 0.000 0.499 98 L N 0.709 121.964 121.223 0.053 0.000 2.445 98 L HA 0.927 5.277 4.340 0.016 0.000 0.262 98 L C -0.785 176.100 176.870 0.025 0.000 0.974 98 L CA 0.110 54.978 54.840 0.046 0.000 0.822 98 L CB 2.070 44.161 42.059 0.053 0.000 1.339 98 L HN 1.643 nan 8.230 nan 0.000 0.409 99 A N 3.847 126.672 122.820 0.008 0.000 2.457 99 A HA 0.966 5.296 4.320 0.016 0.000 0.283 99 A C -1.016 176.534 177.584 -0.056 0.000 1.166 99 A CA 0.216 52.239 52.037 -0.024 0.000 0.740 99 A CB 1.006 19.986 19.000 -0.032 0.000 1.181 99 A HN 1.294 nan 8.150 nan 0.000 0.446 100 A N 1.846 124.621 122.820 -0.076 0.000 2.515 100 A HA 0.984 5.314 4.320 0.016 0.000 0.296 100 A C 0.270 177.753 177.584 -0.169 0.000 1.094 100 A CA 0.166 52.101 52.037 -0.170 0.000 0.718 100 A CB 0.818 19.718 19.000 -0.167 0.000 1.307 100 A HN 2.795 nan 8.150 nan 0.000 0.408 104 S N 0.688 116.362 115.700 -0.043 0.000 2.428 104 S HA 0.151 4.631 4.470 0.016 0.000 0.230 104 S C 2.317 176.907 174.600 -0.017 0.000 1.014 104 S CA 1.256 59.431 58.200 -0.042 0.000 0.957 104 S CB -0.006 63.153 63.200 -0.069 0.000 0.784 104 S HN 0.348 nan 8.310 nan 0.000 0.499 105 L N 0.910 122.130 121.223 -0.006 0.000 2.046 105 L HA 0.082 4.432 4.340 0.016 0.000 0.208 105 L C 2.366 179.264 176.870 0.047 0.000 1.077 105 L CA 1.347 56.191 54.840 0.008 0.000 0.747 105 L CB -0.309 41.743 42.059 -0.010 0.000 0.896 105 L HN 0.315 nan 8.230 nan 0.000 0.432 106 L N -1.264 119.999 121.223 0.068 0.000 2.093 106 L HA -0.209 4.141 4.340 0.016 0.000 0.208 106 L C 2.449 179.338 176.870 0.033 0.000 1.085 106 L CA 0.668 55.580 54.840 0.119 0.000 0.755 106 L CB -0.660 41.489 42.059 0.149 0.000 0.904 106 L HN 0.322 nan 8.230 nan 0.000 0.435 107 L N 0.643 121.847 121.223 -0.032 0.000 1.989 107 L HA -0.178 4.172 4.340 0.016 0.000 0.211 107 L C 2.607 179.456 176.870 -0.036 0.000 1.071 107 L CA 2.197 57.005 54.840 -0.054 0.000 0.749 107 L CB -0.795 41.233 42.059 -0.051 0.000 0.890 107 L HN 0.146 nan 8.230 nan 0.000 0.431 108 A N -0.916 121.887 122.820 -0.028 0.000 2.067 108 A HA 0.029 4.359 4.320 0.016 0.000 0.219 108 A C 2.050 179.533 177.584 -0.168 0.000 1.158 108 A CA 1.213 53.231 52.037 -0.032 0.000 0.661 108 A CB -1.264 17.751 19.000 0.025 0.000 0.801 108 A HN 0.564 nan 8.150 nan 0.000 0.452 109 G N -0.458 108.203 108.800 -0.231 0.000 3.233 109 G HA2 0.409 4.379 3.960 0.016 0.000 0.227 109 G HA3 0.409 4.379 3.960 0.016 0.000 0.227 109 G C 0.717 175.494 174.900 -0.206 0.000 1.175 109 G CA 0.413 45.209 45.100 -0.507 0.000 0.781 109 G HN 0.680 nan 8.290 nan 0.000 0.542 110 G N -0.032 108.724 108.800 -0.074 0.000 2.667 110 G HA2 0.476 4.445 3.960 0.016 0.000 0.250 110 G HA3 0.476 4.445 3.960 0.016 0.000 0.250 110 G C 0.619 175.524 174.900 0.009 0.000 1.212 110 G CA 0.144 45.239 45.100 -0.008 0.000 0.874 110 G HN 0.600 nan 8.290 nan 0.000 0.561 111 A N 0.461 123.288 122.820 0.012 0.000 2.587 111 A HA 0.203 4.533 4.320 0.016 0.000 0.235 111 A C 0.951 178.544 177.584 0.015 0.000 1.044 111 A CA 0.232 52.280 52.037 0.017 0.000 0.754 111 A CB 0.019 19.021 19.000 0.003 0.000 0.968 111 A HN 0.693 nan 8.150 nan 0.000 0.509 112 K N 1.302 121.716 120.400 0.023 0.000 2.491 112 K HA 0.197 4.526 4.320 0.016 0.000 0.279 112 K C 1.394 177.983 176.600 -0.018 0.000 1.026 112 K CA 1.364 57.651 56.287 0.000 0.000 1.070 112 K CB -0.188 32.309 32.500 -0.005 0.000 0.887 112 K HN 1.586 nan 8.250 nan 0.000 0.481 113 G N 3.612 112.380 108.800 -0.055 0.000 2.205 113 G HA2 -0.307 3.662 3.960 0.016 0.000 0.261 113 G HA3 -0.307 3.662 3.960 0.016 0.000 0.261 113 G C 0.281 175.140 174.900 -0.069 0.000 0.980 113 G CA 0.597 45.667 45.100 -0.050 0.000 0.632 113 G HN 0.672 nan 8.290 nan 0.000 0.533 114 K N 0.160 120.501 120.400 -0.098 0.000 2.726 114 K HA 0.279 4.608 4.320 0.016 0.000 0.209 114 K C 0.444 176.916 176.600 -0.213 0.000 1.082 114 K CA -0.369 55.858 56.287 -0.101 0.000 1.081 114 K CB 0.673 33.235 32.500 0.103 0.000 0.830 114 K HN 0.245 nan 8.250 nan 0.000 0.470 115 R N 0.855 121.128 120.500 -0.378 0.000 2.265 115 R HA 0.352 4.702 4.340 0.016 0.000 0.328 115 R C -1.040 175.053 176.300 -0.345 0.000 0.969 115 R CA -0.471 55.495 56.100 -0.223 0.000 0.832 115 R CB 0.747 30.968 30.300 -0.132 0.000 1.139 115 R HN 0.027 nan 8.270 nan 0.000 0.457 116 Y N -0.150 120.168 120.300 0.030 0.000 2.602 116 Y HA 0.553 5.112 4.550 0.016 0.000 0.342 116 Y C 0.303 176.213 175.900 0.017 0.000 1.029 116 Y CA -0.815 57.313 58.100 0.046 0.000 1.080 116 Y CB 2.549 41.031 38.460 0.038 0.000 1.284 116 Y HN 0.425 nan 8.280 nan 0.000 0.485 117 S N 0.902 116.735 115.700 0.221 0.000 2.541 117 S HA 0.628 5.108 4.470 0.016 0.000 0.271 117 S C -1.673 173.007 174.600 0.133 0.000 1.133 117 S CA -0.566 57.716 58.200 0.137 0.000 0.876 117 S CB 0.692 63.946 63.200 0.089 0.000 1.105 117 S HN 0.461 nan 8.310 nan 0.000 0.470 118 L N 4.062 125.351 121.223 0.111 0.000 2.472 118 L HA 0.426 4.776 4.340 0.016 0.000 0.260 118 L C -1.437 175.479 176.870 0.076 0.000 1.209 118 L CA -1.418 53.477 54.840 0.093 0.000 0.817 118 L CB -0.187 41.928 42.059 0.094 0.000 1.106 118 L HN 0.502 nan 8.230 nan 0.000 0.479 119 P HA -0.055 nan 4.420 nan 0.000 0.218 119 P C 0.798 178.126 177.300 0.047 0.000 1.149 119 P CA 1.064 64.196 63.100 0.054 0.000 0.817 119 P CB 0.349 32.075 31.700 0.044 0.000 0.785 120 S N -1.721 114.006 115.700 0.045 0.000 2.556 120 S HA 0.133 4.613 4.470 0.016 0.000 0.216 120 S C 0.775 175.400 174.600 0.042 0.000 0.970 120 S CA -0.066 58.157 58.200 0.038 0.000 0.912 120 S CB -0.396 62.823 63.200 0.031 0.000 0.790 120 S HN 0.077 nan 8.310 nan 0.000 0.504 121 S N 2.623 118.354 115.700 0.051 0.000 2.573 121 S HA 0.144 4.624 4.470 0.016 0.000 0.277 121 S C 0.177 174.808 174.600 0.052 0.000 1.346 121 S CA -0.008 58.224 58.200 0.054 0.000 1.034 121 S CB 0.425 63.660 63.200 0.059 0.000 0.879 121 S HN 0.399 nan 8.310 nan 0.000 0.528 122 Q N 1.086 120.922 119.800 0.060 0.000 2.312 122 Q HA 0.606 4.956 4.340 0.016 0.000 0.263 122 Q C -0.717 175.328 176.000 0.074 0.000 0.995 122 Q CA -0.381 55.473 55.803 0.085 0.000 0.853 122 Q CB 1.726 30.536 28.738 0.121 0.000 1.300 122 Q HN 0.539 nan 8.270 nan 0.000 0.448 126 H N 1.220 120.219 119.070 -0.120 0.000 2.894 126 H HA 0.369 4.934 4.556 0.014 0.000 0.282 126 H C -2.010 173.282 175.328 -0.059 0.000 1.448 126 H CA -1.112 54.876 56.048 -0.099 0.000 1.158 126 H CB 1.194 30.882 29.762 -0.123 0.000 1.818 126 H HN 0.867 nan 8.280 nan 0.000 0.493 127 Q N 0.371 120.111 119.800 -0.099 0.000 2.317 127 Q HA 0.514 4.863 4.340 0.016 0.000 0.229 127 Q C -2.607 173.206 176.000 -0.312 0.000 0.984 127 Q CA -1.945 53.769 55.803 -0.149 0.000 0.911 127 Q CB 0.719 29.398 28.738 -0.099 0.000 1.217 127 Q HN 0.338 nan 8.270 nan 0.000 0.501 128 P HA 0.093 nan 4.420 nan 0.000 0.269 128 P C -1.143 176.060 177.300 -0.162 0.000 1.215 128 P CA -0.079 62.934 63.100 -0.144 0.000 0.780 128 P CB 0.437 32.099 31.700 -0.065 0.000 0.898 129 L N 1.163 122.309 121.223 -0.129 0.000 2.330 129 L HA 0.870 5.220 4.340 0.016 0.000 0.271 129 L C 1.089 177.944 176.870 -0.024 0.000 1.013 129 L CA 0.209 55.002 54.840 -0.078 0.000 0.816 129 L CB 1.785 43.801 42.059 -0.072 0.000 1.287 129 L HN 0.663 nan 8.230 nan 0.000 0.435 130 G N -0.413 108.386 108.800 -0.003 0.000 2.565 130 G HA2 0.609 4.579 3.960 0.016 0.000 0.142 130 G HA3 0.609 4.579 3.960 0.016 0.000 0.142 130 G C -0.741 174.184 174.900 0.042 0.000 1.181 130 G CA 0.139 45.254 45.100 0.025 0.000 1.066 130 G HN 1.093 nan 8.290 nan 0.000 0.530 131 G N -1.567 107.275 108.800 0.071 0.000 2.402 131 G HA2 0.493 4.463 3.960 0.016 0.000 0.666 131 G HA3 0.493 4.463 3.960 0.016 0.000 0.666 131 G C -1.688 173.313 174.900 0.168 0.000 1.402 131 G CA -0.069 45.088 45.100 0.095 0.000 0.920 131 G HN 1.546 nan 8.290 nan 0.000 0.651 132 F N 0.988 120.888 119.950 -0.083 0.000 2.593 132 F HA 0.865 5.398 4.527 0.010 0.000 0.320 132 F C 0.292 176.029 175.800 -0.105 0.000 1.060 132 F CA -1.502 56.404 58.000 -0.157 0.000 0.940 132 F CB 2.100 40.894 39.000 -0.343 0.000 1.268 132 F HN 0.592 nan 8.300 nan 0.000 0.475 133 R N 1.656 121.795 120.500 -0.601 0.000 2.637 133 R HA 0.787 5.137 4.340 0.016 0.000 0.291 133 R C -0.417 175.393 176.300 -0.816 0.000 0.963 133 R CA -0.715 55.075 56.100 -0.518 0.000 0.901 133 R CB 1.713 31.817 30.300 -0.326 0.000 1.160 133 R HN 0.939 nan 8.270 nan 0.000 0.457 134 G N 0.952 109.492 108.800 -0.433 0.000 2.351 134 G HA2 -0.046 3.924 3.960 0.016 0.000 0.279 134 G HA3 -0.046 3.924 3.960 0.016 0.000 0.279 134 G C -1.456 173.360 174.900 -0.142 0.000 1.297 134 G CA -0.954 43.945 45.100 -0.335 0.000 0.886 134 G HN 0.432 nan 8.290 nan 0.000 0.493 135 Q N -0.156 119.602 119.800 -0.070 0.000 2.432 135 Q HA 0.428 4.778 4.340 0.016 0.000 0.264 135 Q C 1.684 177.692 176.000 0.013 0.000 1.035 135 Q CA 0.235 56.028 55.803 -0.016 0.000 0.908 135 Q CB 1.365 30.110 28.738 0.012 0.000 1.280 135 Q HN 0.905 nan 8.270 nan 0.000 0.455 136 A N 1.850 124.678 122.820 0.014 0.000 1.940 136 A HA -0.190 4.140 4.320 0.016 0.000 0.219 136 A C 2.193 179.808 177.584 0.052 0.000 1.176 136 A CA 1.951 54.004 52.037 0.027 0.000 0.631 136 A CB -0.382 18.628 19.000 0.018 0.000 0.814 136 A HN 0.706 nan 8.150 nan 0.000 0.446 137 S N -0.165 115.566 115.700 0.053 0.000 2.368 137 S HA -0.147 4.333 4.470 0.016 0.000 0.225 137 S C 1.646 176.310 174.600 0.108 0.000 1.030 137 S CA 1.418 59.658 58.200 0.066 0.000 0.999 137 S CB -0.388 62.845 63.200 0.055 0.000 0.844 137 S HN 0.620 nan 8.310 nan 0.000 0.459 138 D N 1.156 121.643 120.400 0.145 0.000 2.117 138 D HA -0.012 4.638 4.640 0.016 0.000 0.198 138 D C 1.849 178.341 176.300 0.321 0.000 0.982 138 D CA 0.816 54.973 54.000 0.262 0.000 0.828 138 D CB -0.305 40.693 40.800 0.330 0.000 0.967 138 D HN 0.383 nan 8.370 nan 0.000 0.464 139 I N 1.117 121.818 120.570 0.220 0.000 2.226 139 I HA -0.226 3.954 4.170 0.016 0.000 0.245 139 I C 2.520 178.733 176.117 0.161 0.000 1.100 139 I CA 0.987 62.403 61.300 0.193 0.000 1.374 139 I CB -0.209 37.851 38.000 0.099 0.000 1.057 139 I HN -0.001 nan 8.210 nan 0.000 0.413 140 E N 1.645 121.915 120.200 0.117 0.000 2.058 140 E HA -0.243 4.117 4.350 0.016 0.000 0.194 140 E C 2.331 178.979 176.600 0.081 0.000 0.997 140 E CA 1.532 57.981 56.400 0.082 0.000 0.801 140 E CB -0.060 29.674 29.700 0.057 0.000 0.746 140 E HN 0.442 nan 8.360 nan 0.000 0.450 141 I N 0.273 120.903 120.570 0.100 0.000 2.163 141 I HA -0.288 3.892 4.170 0.016 0.000 0.243 141 I C 2.223 178.331 176.117 -0.014 0.000 1.085 141 I CA 1.624 62.946 61.300 0.037 0.000 1.347 141 I CB -0.273 37.748 38.000 0.035 0.000 1.044 141 I HN 0.220 nan 8.210 nan 0.000 0.408 142 H N 0.100 119.158 119.070 -0.019 0.000 2.428 142 H HA 0.014 4.580 4.556 0.017 0.000 0.296 142 H C 2.214 177.531 175.328 -0.018 0.000 1.062 142 H CA 1.181 57.197 56.048 -0.053 0.000 1.350 142 H CB -0.229 29.476 29.762 -0.094 0.000 1.403 142 H HN 0.325 nan 8.280 nan 0.000 0.533 143 A N 1.201 124.093 122.820 0.120 0.000 1.877 143 A HA -0.211 4.119 4.320 0.016 0.000 0.216 143 A C 2.100 179.700 177.584 0.026 0.000 1.186 143 A CA 1.757 53.834 52.037 0.067 0.000 0.620 143 A CB -0.315 18.721 19.000 0.060 0.000 0.822 143 A HN 0.333 nan 8.150 nan 0.000 0.443 144 K N -0.361 120.047 120.400 0.013 0.000 2.063 144 K HA -0.169 4.161 4.320 0.016 0.000 0.208 144 K C 2.117 178.699 176.600 -0.029 0.000 1.048 144 K CA 1.433 57.714 56.287 -0.010 0.000 0.928 144 K CB -0.278 32.214 32.500 -0.014 0.000 0.713 144 K HN 0.615 nan 8.250 nan 0.000 0.442 145 N N 1.040 119.708 118.700 -0.053 0.000 2.106 145 N HA -0.173 4.577 4.740 0.016 0.000 0.188 145 N C 1.943 177.424 175.510 -0.049 0.000 1.029 145 N CA 0.907 53.911 53.050 -0.076 0.000 0.848 145 N CB 0.021 38.418 38.487 -0.150 0.000 1.007 145 N HN 0.036 nan 8.380 nan 0.000 0.423 146 I N 1.793 122.346 120.570 -0.027 0.000 2.264 146 I HA -0.196 3.984 4.170 0.016 0.000 0.248 146 I C 2.102 178.208 176.117 -0.019 0.000 1.111 146 I CA 0.882 62.172 61.300 -0.016 0.000 1.382 146 I CB -0.227 37.776 38.000 0.005 0.000 1.060 146 I HN 0.195 nan 8.210 nan 0.000 0.418 147 L N -0.390 120.824 121.223 -0.015 0.000 2.046 147 L HA -0.207 4.143 4.340 0.016 0.000 0.208 147 L C 2.701 179.558 176.870 -0.020 0.000 1.077 147 L CA 1.341 56.171 54.840 -0.015 0.000 0.747 147 L CB -0.722 41.331 42.059 -0.010 0.000 0.896 147 L HN 0.152 nan 8.230 nan 0.000 0.432 148 R N 0.103 120.587 120.500 -0.026 0.000 2.081 148 R HA -0.140 4.209 4.340 0.016 0.000 0.235 148 R C 2.283 178.565 176.300 -0.030 0.000 1.131 148 R CA 1.429 57.512 56.100 -0.028 0.000 0.960 148 R CB -0.388 29.890 30.300 -0.035 0.000 0.856 148 R HN 0.334 nan 8.270 nan 0.000 0.436 149 I N 0.812 121.362 120.570 -0.034 0.000 2.252 149 I HA -0.274 3.906 4.170 0.016 0.000 0.245 149 I C 2.621 178.719 176.117 -0.031 0.000 1.102 149 I CA 1.160 62.439 61.300 -0.035 0.000 1.385 149 I CB -0.250 37.729 38.000 -0.035 0.000 1.064 149 I HN 0.136 nan 8.210 nan 0.000 0.414 150 K N 1.019 121.403 120.400 -0.027 0.000 2.074 150 K HA -0.307 4.023 4.320 0.016 0.000 0.209 150 K C 1.768 178.357 176.600 -0.018 0.000 1.048 150 K CA 2.436 58.708 56.287 -0.024 0.000 0.926 150 K CB -0.189 32.296 32.500 -0.024 0.000 0.713 150 K HN 0.259 nan 8.250 nan 0.000 0.444 151 D N -0.103 120.286 120.400 -0.018 0.000 2.097 151 D HA -0.151 4.498 4.640 0.016 0.000 0.197 151 D C 2.059 178.348 176.300 -0.017 0.000 0.984 151 D CA 1.263 55.255 54.000 -0.014 0.000 0.826 151 D CB 0.084 40.875 40.800 -0.015 0.000 0.973 151 D HN 0.101 nan 8.370 nan 0.000 0.460 152 R N -0.451 120.033 120.500 -0.027 0.000 2.096 152 R HA 0.022 4.372 4.340 0.016 0.000 0.235 152 R C 2.387 178.659 176.300 -0.046 0.000 1.127 152 R CA 0.880 56.958 56.100 -0.036 0.000 0.968 152 R CB -0.339 29.936 30.300 -0.043 0.000 0.861 152 R HN 0.286 nan 8.270 nan 0.000 0.440 153 L N -0.246 120.950 121.223 -0.045 0.000 2.093 153 L HA -0.170 4.180 4.340 0.016 0.000 0.208 153 L C 1.679 178.540 176.870 -0.015 0.000 1.085 153 L CA 1.590 56.401 54.840 -0.048 0.000 0.755 153 L CB -0.435 41.603 42.059 -0.034 0.000 0.904 153 L HN 0.335 nan 8.230 nan 0.000 0.435 154 N N -0.279 118.421 118.700 -0.000 0.000 2.244 154 N HA -0.158 4.591 4.740 0.016 0.000 0.183 154 N C 1.733 177.261 175.510 0.030 0.000 1.016 154 N CA 0.800 53.863 53.050 0.022 0.000 0.866 154 N CB 0.087 38.586 38.487 0.020 0.000 0.980 154 N HN 0.282 nan 8.380 nan 0.000 0.430 155 K N 0.419 120.827 120.400 0.014 0.000 2.103 155 K HA -0.008 4.322 4.320 0.016 0.000 0.204 155 K C 1.910 178.538 176.600 0.046 0.000 1.052 155 K CA 0.565 56.864 56.287 0.020 0.000 0.945 155 K CB 0.040 32.538 32.500 -0.003 0.000 0.722 155 K HN -0.019 nan 8.250 nan 0.000 0.443 156 V N 2.045 121.974 119.914 0.026 0.000 2.255 156 V HA -0.280 3.850 4.120 0.016 0.000 0.247 156 V C 2.230 178.454 176.094 0.217 0.000 1.051 156 V CA 1.738 64.090 62.300 0.086 0.000 1.018 156 V CB -0.445 31.321 31.823 -0.095 0.000 0.641 156 V HN 0.284 nan 8.190 nan 0.000 0.445 157 L N -0.080 121.223 121.223 0.134 0.000 2.042 157 L HA -0.189 4.161 4.340 0.016 0.000 0.210 157 L C 2.746 179.699 176.870 0.138 0.000 1.076 157 L CA 1.570 56.503 54.840 0.155 0.000 0.749 157 L CB -0.846 41.284 42.059 0.118 0.000 0.893 157 L HN 0.383 nan 8.230 nan 0.000 0.432 158 A N -0.339 122.540 122.820 0.097 0.000 1.883 158 A HA -0.327 4.003 4.320 0.016 0.000 0.217 158 A C 2.123 179.734 177.584 0.045 0.000 1.186 158 A CA 2.182 54.250 52.037 0.051 0.000 0.624 158 A CB -0.919 18.105 19.000 0.039 0.000 0.822 158 A HN 0.562 nan 8.150 nan 0.000 0.444 159 H N -1.208 117.845 119.070 -0.029 0.000 2.353 159 H HA -0.150 4.416 4.556 0.016 0.000 0.300 159 H C 1.998 177.233 175.328 -0.156 0.000 1.090 159 H CA 2.237 58.220 56.048 -0.109 0.000 1.327 159 H CB -0.202 29.461 29.762 -0.164 0.000 1.383 159 H HN 0.617 nan 8.280 nan 0.000 0.508 160 H N -1.368 117.711 119.070 0.015 0.000 2.448 160 H HA -0.009 4.557 4.556 0.016 0.000 0.292 160 H C 2.116 177.400 175.328 -0.074 0.000 1.035 160 H CA 1.689 57.713 56.048 -0.039 0.000 1.349 160 H CB -0.009 29.819 29.762 0.109 0.000 1.425 160 H HN 0.611 nan 8.280 nan 0.000 0.539 161 T N -3.283 111.297 114.554 0.043 0.000 3.051 161 T HA 0.190 4.550 4.350 0.016 0.000 0.255 161 T C 1.832 176.463 174.700 -0.115 0.000 1.085 161 T CA 0.896 62.976 62.100 -0.033 0.000 1.109 161 T CB 0.202 69.036 68.868 -0.058 0.000 0.921 161 T HN 0.445 nan 8.240 nan 0.000 0.488 162 G N 1.069 109.796 108.800 -0.120 0.000 2.179 162 G HA2 -0.238 3.732 3.960 0.016 0.000 0.260 162 G HA3 -0.238 3.732 3.960 0.016 0.000 0.260 162 G C 0.069 174.889 174.900 -0.133 0.000 0.977 162 G CA 0.087 45.108 45.100 -0.131 0.000 0.641 162 G HN 0.646 nan 8.290 nan 0.000 0.533 163 Q N 1.044 120.745 119.800 -0.164 0.000 2.417 163 Q HA 0.277 4.627 4.340 0.016 0.000 0.241 163 Q C 0.120 176.066 176.000 -0.090 0.000 1.008 163 Q CA -0.170 55.526 55.803 -0.179 0.000 0.901 163 Q CB 0.559 29.128 28.738 -0.283 0.000 1.259 163 Q HN 0.430 nan 8.270 nan 0.000 0.489 164 D N 1.347 121.705 120.400 -0.070 0.000 2.399 164 D HA -0.056 4.594 4.640 0.016 0.000 0.241 164 D C 1.287 177.579 176.300 -0.013 0.000 1.133 164 D CA -0.164 53.816 54.000 -0.033 0.000 0.890 164 D CB 0.962 41.747 40.800 -0.025 0.000 1.201 164 D HN 0.327 nan 8.370 nan 0.000 0.432 165 L N 2.978 124.200 121.223 -0.001 0.000 2.043 165 L HA -0.247 4.103 4.340 0.016 0.000 0.212 165 L C 1.728 178.608 176.870 0.017 0.000 1.075 165 L CA 2.007 56.854 54.840 0.012 0.000 0.752 165 L CB -0.484 41.581 42.059 0.010 0.000 0.891 165 L HN 0.321 nan 8.230 nan 0.000 0.432 166 E N -1.045 119.161 120.200 0.012 0.000 2.110 166 E HA -0.163 4.197 4.350 0.016 0.000 0.193 166 E C 2.058 178.674 176.600 0.026 0.000 0.988 166 E CA 1.765 58.174 56.400 0.015 0.000 0.804 166 E CB -0.744 28.962 29.700 0.010 0.000 0.745 166 E HN 0.487 nan 8.360 nan 0.000 0.458 167 T N 1.299 115.869 114.554 0.026 0.000 2.708 167 T HA -0.107 4.253 4.350 0.016 0.000 0.266 167 T C 1.733 176.488 174.700 0.091 0.000 1.037 167 T CA 0.941 63.070 62.100 0.048 0.000 1.146 167 T CB -0.144 68.733 68.868 0.015 0.000 0.865 167 T HN 0.041 nan 8.240 nan 0.000 0.435 168 I N 1.175 121.795 120.570 0.082 0.000 2.163 168 I HA -0.136 4.044 4.170 0.016 0.000 0.243 168 I C 2.591 178.755 176.117 0.080 0.000 1.085 168 I CA 1.147 62.514 61.300 0.113 0.000 1.347 168 I CB -1.513 36.539 38.000 0.086 0.000 1.044 168 I HN 0.119 nan 8.210 nan 0.000 0.408 169 V N 1.217 121.162 119.914 0.051 0.000 2.287 169 V HA -0.303 3.827 4.120 0.016 0.000 0.248 169 V C 2.542 178.656 176.094 0.034 0.000 1.053 169 V CA 1.887 64.208 62.300 0.034 0.000 1.027 169 V CB -0.746 31.091 31.823 0.022 0.000 0.646 169 V HN 0.417 nan 8.190 nan 0.000 0.447 170 K N -0.203 120.221 120.400 0.040 0.000 2.063 170 K HA -0.196 4.134 4.320 0.016 0.000 0.208 170 K C 1.677 178.300 176.600 0.039 0.000 1.048 170 K CA 1.745 58.054 56.287 0.037 0.000 0.928 170 K CB -0.267 32.258 32.500 0.042 0.000 0.713 170 K HN 0.438 nan 8.250 nan 0.000 0.442 171 D N -0.318 120.116 120.400 0.057 0.000 2.349 171 D HA -0.039 4.611 4.640 0.016 0.000 0.215 171 D C 1.099 177.399 176.300 0.000 0.000 1.016 171 D CA 0.945 54.966 54.000 0.036 0.000 0.870 171 D CB 0.377 41.224 40.800 0.079 0.000 0.917 171 D HN 0.314 nan 8.370 nan 0.000 0.524 172 T N -3.035 111.531 114.554 0.019 0.000 3.129 172 T HA 0.077 4.437 4.350 0.016 0.000 0.267 172 T C 1.123 175.832 174.700 0.014 0.000 1.018 172 T CA -0.375 61.735 62.100 0.016 0.000 0.903 172 T CB 0.573 69.461 68.868 0.034 0.000 1.067 172 T HN -0.237 nan 8.240 nan 0.000 0.549 173 D N 1.659 122.065 120.400 0.009 0.000 2.178 173 D HA 0.000 4.650 4.640 0.016 0.000 0.202 173 D C 0.960 177.260 176.300 0.001 0.000 0.974 173 D CA 0.931 54.933 54.000 0.003 0.000 0.841 173 D CB 0.359 41.163 40.800 0.007 0.000 0.953 173 D HN 0.415 nan 8.370 nan 0.000 0.478 174 R N -0.230 120.275 120.500 0.009 0.000 2.888 174 R HA 0.286 4.636 4.340 0.016 0.000 0.264 174 R C -1.085 175.223 176.300 0.014 0.000 1.045 174 R CA -0.927 55.184 56.100 0.018 0.000 0.962 174 R CB 0.984 31.299 30.300 0.025 0.000 1.210 174 R HN -0.023 nan 8.270 nan 0.000 0.479 175 D N 1.631 122.042 120.400 0.018 0.000 2.488 175 D HA -0.030 4.620 4.640 0.016 0.000 0.238 175 D C -0.374 175.817 176.300 -0.181 0.000 1.138 175 D CA 0.859 54.791 54.000 -0.113 0.000 0.873 175 D CB 0.421 41.150 40.800 -0.119 0.000 1.183 175 D HN 0.245 nan 8.370 nan 0.000 0.458 176 N N 2.791 121.283 118.700 -0.346 0.000 2.576 176 N HA 0.166 4.916 4.740 0.016 0.000 0.269 176 N C -1.372 173.941 175.510 -0.329 0.000 1.058 176 N CA -0.440 52.470 53.050 -0.233 0.000 0.860 176 N CB 0.187 38.559 38.487 -0.191 0.000 1.249 176 N HN 0.080 nan 8.380 nan 0.000 0.525 181 D N 1.245 121.671 120.400 0.043 0.000 2.224 181 D HA -0.110 4.540 4.640 0.016 0.000 0.205 181 D C 1.219 177.545 176.300 0.043 0.000 0.965 181 D CA 1.542 55.567 54.000 0.042 0.000 0.852 181 D CB -0.477 40.346 40.800 0.039 0.000 0.947 181 D HN 0.664 nan 8.370 nan 0.000 0.494 182 E N 0.631 120.857 120.200 0.043 0.000 2.107 182 E HA 0.015 4.375 4.350 0.016 0.000 0.191 182 E C 2.244 178.886 176.600 0.071 0.000 0.982 182 E CA 1.041 57.472 56.400 0.050 0.000 0.809 182 E CB -0.116 29.602 29.700 0.031 0.000 0.756 182 E HN 0.389 nan 8.360 nan 0.000 0.459 183 A N 1.698 124.549 122.820 0.051 0.000 1.969 183 A HA -0.213 4.117 4.320 0.016 0.000 0.218 183 A C 2.059 179.695 177.584 0.086 0.000 1.169 183 A CA 1.502 53.579 52.037 0.067 0.000 0.635 183 A CB -0.325 18.694 19.000 0.032 0.000 0.810 183 A HN 0.078 nan 8.150 nan 0.000 0.445 184 K N -0.192 120.238 120.400 0.050 0.000 2.057 184 K HA -0.012 4.318 4.320 0.016 0.000 0.206 184 K C 2.070 178.685 176.600 0.025 0.000 1.050 184 K CA 1.147 57.444 56.287 0.016 0.000 0.935 184 K CB -0.330 32.171 32.500 0.001 0.000 0.715 184 K HN 0.315 nan 8.250 nan 0.000 0.439 185 A N 0.004 122.856 122.820 0.053 0.000 2.015 185 A HA -0.162 4.168 4.320 0.016 0.000 0.219 185 A C 1.900 179.529 177.584 0.075 0.000 1.163 185 A CA 1.055 53.122 52.037 0.051 0.000 0.646 185 A CB -0.661 18.375 19.000 0.061 0.000 0.806 185 A HN 0.566 nan 8.150 nan 0.000 0.448 186 Y N -0.498 119.792 120.300 -0.017 0.000 2.475 186 Y HA 0.259 4.820 4.550 0.019 0.000 0.289 186 Y C 1.750 177.637 175.900 -0.021 0.000 1.121 186 Y CA 0.950 59.041 58.100 -0.015 0.000 1.257 186 Y CB 0.175 38.629 38.460 -0.009 0.000 1.026 186 Y HN 0.463 nan 8.280 nan 0.000 0.555 187 G N -0.692 108.131 108.800 0.038 0.000 2.179 187 G HA2 -0.263 3.707 3.960 0.016 0.000 0.220 187 G HA3 -0.263 3.707 3.960 0.016 0.000 0.220 187 G C 0.926 175.846 174.900 0.032 0.000 0.990 187 G CA 0.331 45.416 45.100 -0.025 0.000 0.646 187 G HN 0.369 nan 8.290 nan 0.000 0.517 188 L N 0.492 121.781 121.223 0.110 0.000 2.217 188 L HA 0.331 4.680 4.340 0.016 0.000 0.211 188 L C 1.709 178.590 176.870 0.018 0.000 1.107 188 L CA 1.507 56.400 54.840 0.087 0.000 0.783 188 L CB -0.247 41.874 42.059 0.103 0.000 0.919 188 L HN 0.653 nan 8.230 nan 0.000 0.442 189 I N -6.262 114.301 120.570 -0.012 0.000 3.264 189 I HA 0.371 4.551 4.170 0.016 0.000 0.315 189 I C -0.303 175.723 176.117 -0.152 0.000 1.154 189 I CA -0.828 60.430 61.300 -0.071 0.000 0.962 189 I CB 1.756 39.732 38.000 -0.040 0.000 1.265 189 I HN -0.256 nan 8.210 nan 0.000 0.463 190 D N -0.685 119.543 120.400 -0.286 0.000 2.394 190 D HA 0.157 4.807 4.640 0.016 0.000 0.226 190 D C -0.080 175.794 176.300 -0.711 0.000 0.990 190 D CA 1.041 54.716 54.000 -0.541 0.000 0.902 190 D CB 0.420 40.812 40.800 -0.679 0.000 1.038 190 D HN 0.468 nan 8.370 nan 0.000 0.499 191 H N -0.230 118.751 119.070 -0.148 0.000 2.894 191 H HA 0.370 4.936 4.556 0.017 0.000 0.367 191 H C -0.829 174.560 175.328 0.103 0.000 1.144 191 H CA -0.559 55.489 56.048 -0.000 0.000 1.180 191 H CB 2.420 32.228 29.762 0.077 0.000 1.758 191 H HN -0.279 nan 8.280 nan 0.000 0.541 192 V N 4.588 124.636 119.914 0.224 0.000 2.370 192 V HA 0.288 4.418 4.120 0.016 0.000 0.279 192 V C 0.573 176.772 176.094 0.175 0.000 1.029 192 V CA -0.588 61.816 62.300 0.173 0.000 0.870 192 V CB 0.830 32.717 31.823 0.107 0.000 0.984 192 V HN 0.525 nan 8.190 nan 0.000 0.451 193 I N 1.870 122.536 120.570 0.160 0.000 2.436 193 I HA 0.680 4.860 4.170 0.016 0.000 0.289 193 I C 0.535 176.687 176.117 0.057 0.000 1.010 193 I CA -0.524 60.834 61.300 0.096 0.000 1.098 193 I CB 1.942 39.973 38.000 0.053 0.000 1.266 193 I HN 0.696 nan 8.210 nan 0.000 0.434 194 E N 3.544 123.767 120.200 0.039 0.000 2.465 194 E HA 0.242 4.602 4.350 0.016 0.000 0.209 194 E C 0.066 176.675 176.600 0.015 0.000 0.951 194 E CA -0.180 56.238 56.400 0.031 0.000 0.997 194 E CB 0.716 30.435 29.700 0.031 0.000 1.025 194 E HN 0.558 nan 8.360 nan 0.000 0.500 195 S N -0.443 115.259 115.700 0.003 0.000 2.614 195 S HA 0.331 4.811 4.470 0.016 0.000 0.275 195 S C 0.029 174.613 174.600 -0.027 0.000 1.161 195 S CA -0.774 57.421 58.200 -0.008 0.000 0.969 195 S CB 1.385 64.582 63.200 -0.004 0.000 1.059 195 S HN 0.284 nan 8.310 nan 0.000 0.482 196 R N 3.104 123.583 120.500 -0.034 0.000 2.117 196 R HA -0.077 4.273 4.340 0.016 0.000 0.243 196 R C 1.712 177.984 176.300 -0.047 0.000 1.143 196 R CA 2.303 58.371 56.100 -0.053 0.000 0.968 196 R CB -0.186 30.084 30.300 -0.048 0.000 0.863 196 R HN 0.791 nan 8.270 nan 0.000 0.444 197 E N 0.205 120.386 120.200 -0.031 0.000 2.058 197 E HA -0.150 4.210 4.350 0.016 0.000 0.194 197 E C 0.719 177.304 176.600 -0.024 0.000 0.997 197 E CA 0.923 57.308 56.400 -0.025 0.000 0.801 197 E CB -0.199 29.491 29.700 -0.017 0.000 0.746 197 E HN 0.500 nan 8.360 nan 0.000 0.450 198 A N 0.000 122.808 122.820 -0.020 0.000 2.254 198 A HA 0.000 4.330 4.320 0.016 0.000 0.244 198 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 198 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486