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 3cvj_1_C DATA FIRST_RESID 2 DATA SEQUENCE TSSFTDYCKF FNRILSEVQE TQEQAIIKGA HLVSEAVXNG GRFYVFGSGH DATA SEQUENCE SHXIAEEIYN RAGGLALVTA ILPPELXLHE RPNKSTYLER IEGLSKSYLK DATA SEQUENCE LHQVTNKDVI XIISNSGRNT VPVEXAIESR NIGAKVIAXT SXKHSQKVTS DATA SEQUENCE RHKSGKKLYE YADVVLDNGA PVGDAGFQIA NSEIYSGATS DSIGCFLAQA DATA SEQUENCE LIVETLHLLV QQGFEPPVFK SSNVDGADLY NDKIFNEYVK W 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 S N -0.645 115.092 115.700 0.060 0.000 2.542 3 S HA 0.683 5.154 4.470 0.002 0.000 0.293 3 S C 0.950 175.623 174.600 0.121 0.000 1.089 3 S CA 0.022 58.274 58.200 0.087 0.000 0.961 3 S CB 1.675 64.935 63.200 0.099 0.000 1.062 3 S HN 1.370 nan 8.310 nan 0.000 0.483 4 S N 3.113 118.902 115.700 0.147 0.000 2.524 4 S HA 0.109 4.580 4.470 0.002 0.000 0.215 4 S C 1.376 176.081 174.600 0.174 0.000 0.986 4 S CA -0.212 58.098 58.200 0.183 0.000 0.911 4 S CB -0.404 62.908 63.200 0.186 0.000 0.805 4 S HN 0.667 nan 8.310 nan 0.000 0.501 5 F N 3.543 123.513 119.950 0.034 0.000 2.102 5 F HA -0.055 4.473 4.527 0.002 0.000 0.298 5 F C 2.304 178.134 175.800 0.050 0.000 1.105 5 F CA 1.866 59.882 58.000 0.025 0.000 1.239 5 F CB -0.960 38.044 39.000 0.007 0.000 0.991 5 F HN 0.184 nan 8.300 nan 0.000 0.474 6 T N 0.077 114.619 114.554 -0.019 0.000 2.777 6 T HA -0.160 4.191 4.350 0.002 0.000 0.266 6 T C 1.473 176.132 174.700 -0.068 0.000 1.040 6 T CA 1.553 63.587 62.100 -0.109 0.000 1.141 6 T CB -0.369 68.510 68.868 0.019 0.000 0.868 6 T HN 0.235 nan 8.240 nan 0.000 0.444 7 D N 0.182 120.615 120.400 0.055 0.000 2.123 7 D HA -0.094 4.547 4.640 0.002 0.000 0.196 7 D C 1.689 178.071 176.300 0.135 0.000 0.992 7 D CA 1.039 55.146 54.000 0.179 0.000 0.833 7 D CB -0.415 40.594 40.800 0.348 0.000 0.954 7 D HN 0.403 nan 8.370 nan 0.000 0.455 8 Y N 1.127 121.257 120.300 -0.282 0.000 2.242 8 Y HA -0.193 4.358 4.550 0.003 0.000 0.291 8 Y C 2.317 178.094 175.900 -0.206 0.000 1.137 8 Y CA 0.611 58.369 58.100 -0.570 0.000 1.181 8 Y CB -0.475 37.541 38.460 -0.740 0.000 0.989 8 Y HN -0.001 nan 8.280 nan 0.000 0.527 9 C N 0.559 119.612 119.300 -0.412 0.000 2.413 9 C HA -0.177 4.284 4.460 0.002 0.000 0.277 9 C C 2.655 177.523 174.990 -0.204 0.000 1.265 9 C CA 1.532 60.307 59.018 -0.405 0.000 1.752 9 C CB -0.924 26.537 27.740 -0.465 0.000 1.998 9 C HN 0.519 nan 8.230 nan 0.000 0.489 10 K N -0.221 120.114 120.400 -0.109 0.000 2.044 10 K HA -0.070 4.251 4.320 0.002 0.000 0.204 10 K C 1.825 178.428 176.600 0.005 0.000 1.049 10 K CA 1.180 57.449 56.287 -0.030 0.000 0.945 10 K CB -0.423 32.093 32.500 0.026 0.000 0.724 10 K HN 0.474 nan 8.250 nan 0.000 0.440 11 F N 1.323 121.237 119.950 -0.059 0.000 2.065 11 F HA -0.286 4.242 4.527 0.002 0.000 0.298 11 F C 1.977 177.709 175.800 -0.114 0.000 1.112 11 F CA 1.550 59.547 58.000 -0.006 0.000 1.212 11 F CB -0.464 38.643 39.000 0.178 0.000 0.975 11 F HN -0.016 nan 8.300 nan 0.000 0.476 12 F N 1.332 120.981 119.950 -0.502 0.000 2.146 12 F HA -0.158 4.370 4.527 0.002 0.000 0.298 12 F C 2.135 177.685 175.800 -0.416 0.000 1.096 12 F CA 1.764 59.417 58.000 -0.579 0.000 1.275 12 F CB -0.655 37.969 39.000 -0.626 0.000 1.008 12 F HN -0.068 nan 8.300 nan 0.000 0.480 13 N N 0.563 119.158 118.700 -0.176 0.000 2.289 13 N HA -0.124 4.617 4.740 0.002 0.000 0.184 13 N C 1.882 177.229 175.510 -0.271 0.000 1.016 13 N CA 0.981 53.914 53.050 -0.195 0.000 0.872 13 N CB -0.390 38.039 38.487 -0.097 0.000 0.973 13 N HN 0.365 nan 8.380 nan 0.000 0.433 14 R N 0.352 120.684 120.500 -0.281 0.000 2.066 14 R HA 0.083 4.424 4.340 0.002 0.000 0.232 14 R C 2.149 178.260 176.300 -0.316 0.000 1.131 14 R CA 0.865 56.816 56.100 -0.248 0.000 0.955 14 R CB -0.205 29.969 30.300 -0.209 0.000 0.851 14 R HN 0.215 nan 8.270 nan 0.000 0.432 15 I N 0.398 120.688 120.570 -0.468 0.000 2.252 15 I HA -0.248 3.924 4.170 0.002 0.000 0.245 15 I C 2.242 178.097 176.117 -0.436 0.000 1.102 15 I CA 0.696 61.720 61.300 -0.460 0.000 1.385 15 I CB -0.130 37.517 38.000 -0.588 0.000 1.064 15 I HN 0.157 nan 8.210 nan 0.000 0.414 16 L N -0.132 120.742 121.223 -0.582 0.000 2.093 16 L HA -0.128 4.213 4.340 0.002 0.000 0.208 16 L C 2.472 179.144 176.870 -0.330 0.000 1.085 16 L CA 1.727 56.252 54.840 -0.524 0.000 0.755 16 L CB -0.466 41.200 42.059 -0.656 0.000 0.904 16 L HN 0.028 nan 8.230 nan 0.000 0.435 17 S N -0.709 114.828 115.700 -0.273 0.000 2.348 17 S HA -0.234 4.237 4.470 0.002 0.000 0.221 17 S C 1.986 176.502 174.600 -0.140 0.000 1.033 17 S CA 1.349 59.441 58.200 -0.180 0.000 1.010 17 S CB -0.288 62.823 63.200 -0.149 0.000 0.891 17 S HN 0.605 nan 8.310 nan 0.000 0.442 18 E N 0.432 120.542 120.200 -0.150 0.000 2.085 18 E HA -0.127 4.224 4.350 0.002 0.000 0.194 18 E C 2.087 178.633 176.600 -0.089 0.000 0.994 18 E CA 1.176 57.509 56.400 -0.111 0.000 0.801 18 E CB -0.656 28.973 29.700 -0.119 0.000 0.743 18 E HN 0.439 nan 8.360 nan 0.000 0.453 19 V N 0.753 120.603 119.914 -0.108 0.000 2.307 19 V HA -0.265 3.856 4.120 0.002 0.000 0.245 19 V C 2.689 178.782 176.094 -0.002 0.000 1.045 19 V CA 2.323 64.592 62.300 -0.053 0.000 1.024 19 V CB -0.652 31.139 31.823 -0.053 0.000 0.651 19 V HN 0.466 nan 8.190 nan 0.000 0.449 20 Q N -0.394 119.393 119.800 -0.021 0.000 2.124 20 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 20 Q C 2.157 178.165 176.000 0.014 0.000 0.977 20 Q CA 1.726 57.548 55.803 0.033 0.000 0.850 20 Q CB -0.133 28.593 28.738 -0.020 0.000 0.901 20 Q HN 0.694 nan 8.270 nan 0.000 0.429 21 E N -0.688 119.499 120.200 -0.021 0.000 2.371 21 E HA -0.077 4.274 4.350 0.002 0.000 0.194 21 E C 1.560 178.152 176.600 -0.014 0.000 1.012 21 E CA 1.379 57.767 56.400 -0.021 0.000 0.860 21 E CB 0.370 30.048 29.700 -0.037 0.000 0.811 21 E HN 0.426 nan 8.360 nan 0.000 0.502 22 T N -2.766 111.781 114.554 -0.013 0.000 2.955 22 T HA 0.068 4.419 4.350 0.002 0.000 0.251 22 T C 1.552 176.251 174.700 -0.002 0.000 1.002 22 T CA -0.294 61.799 62.100 -0.013 0.000 0.970 22 T CB 0.320 69.174 68.868 -0.024 0.000 1.091 22 T HN -0.152 nan 8.240 nan 0.000 0.495 23 Q N 1.060 120.867 119.800 0.012 0.000 2.360 23 Q HA 0.273 4.614 4.340 0.002 0.000 0.202 23 Q C 1.771 177.783 176.000 0.021 0.000 0.915 23 Q CA 0.243 56.057 55.803 0.019 0.000 0.943 23 Q CB 0.320 29.080 28.738 0.036 0.000 1.064 23 Q HN 0.777 nan 8.270 nan 0.000 0.511 24 E N 0.901 121.113 120.200 0.020 0.000 2.051 24 E HA -0.240 4.111 4.350 0.002 0.000 0.192 24 E C 1.111 177.720 176.600 0.015 0.000 0.991 24 E CA 1.175 57.586 56.400 0.018 0.000 0.799 24 E CB 0.396 30.106 29.700 0.015 0.000 0.748 24 E HN 0.171 nan 8.360 nan 0.000 0.449 25 Q N 0.008 119.815 119.800 0.012 0.000 2.167 25 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 25 Q C 1.799 177.808 176.000 0.015 0.000 0.970 25 Q CA 1.518 57.328 55.803 0.012 0.000 0.855 25 Q CB -0.185 28.555 28.738 0.003 0.000 0.911 25 Q HN 0.388 nan 8.270 nan 0.000 0.438 26 A N -0.091 122.737 122.820 0.014 0.000 2.016 26 A HA -0.053 4.268 4.320 0.002 0.000 0.217 26 A C 1.807 179.402 177.584 0.019 0.000 1.162 26 A CA 0.652 52.699 52.037 0.016 0.000 0.662 26 A CB -0.196 18.813 19.000 0.016 0.000 0.812 26 A HN 0.253 nan 8.150 nan 0.000 0.450 27 I N -0.078 120.500 120.570 0.014 0.000 2.439 27 I HA -0.137 4.034 4.170 0.002 0.000 0.251 27 I C 2.221 178.347 176.117 0.014 0.000 1.139 27 I CA 1.129 62.430 61.300 0.002 0.000 1.438 27 I CB -0.728 37.260 38.000 -0.019 0.000 1.085 27 I HN 0.309 nan 8.210 nan 0.000 0.427 28 I N 0.368 120.962 120.570 0.041 0.000 2.277 28 I HA -0.263 3.908 4.170 0.002 0.000 0.243 28 I C 2.538 178.761 176.117 0.177 0.000 1.094 28 I CA 0.976 62.337 61.300 0.102 0.000 1.393 28 I CB -0.280 37.782 38.000 0.103 0.000 1.078 28 I HN 0.115 nan 8.210 nan 0.000 0.417 29 K N 1.055 121.510 120.400 0.091 0.000 2.148 29 K HA -0.130 4.191 4.320 0.002 0.000 0.204 29 K C 2.030 178.666 176.600 0.060 0.000 1.050 29 K CA 1.445 57.770 56.287 0.064 0.000 0.942 29 K CB -0.217 32.291 32.500 0.013 0.000 0.724 29 K HN 0.380 nan 8.250 nan 0.000 0.446 30 G N 0.059 108.876 108.800 0.029 0.000 2.421 30 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 30 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 30 G C 1.463 176.321 174.900 -0.071 0.000 1.143 30 G CA 0.671 45.761 45.100 -0.017 0.000 0.784 30 G HN 0.384 nan 8.290 nan 0.000 0.541 31 A N 0.139 122.933 122.820 -0.043 0.000 2.016 31 A HA 0.099 4.420 4.320 0.002 0.000 0.217 31 A C 2.012 179.498 177.584 -0.164 0.000 1.162 31 A CA 1.513 53.479 52.037 -0.118 0.000 0.662 31 A CB -0.478 18.464 19.000 -0.098 0.000 0.812 31 A HN 0.444 nan 8.150 nan 0.000 0.450 32 H N -0.327 118.690 119.070 -0.088 0.000 2.395 32 H HA 0.082 4.639 4.556 0.002 0.000 0.299 32 H C 1.885 177.151 175.328 -0.104 0.000 1.070 32 H CA 1.649 57.647 56.048 -0.084 0.000 1.356 32 H CB -0.072 29.656 29.762 -0.055 0.000 1.401 32 H HN 0.364 nan 8.280 nan 0.000 0.524 33 L N -0.501 120.724 121.223 0.003 0.000 2.046 33 L HA -0.155 4.186 4.340 0.002 0.000 0.208 33 L C 2.179 178.963 176.870 -0.144 0.000 1.077 33 L CA 0.817 55.623 54.840 -0.056 0.000 0.747 33 L CB -0.326 41.697 42.059 -0.060 0.000 0.896 33 L HN 0.181 nan 8.230 nan 0.000 0.432 34 V N -0.303 119.459 119.914 -0.253 0.000 2.379 34 V HA -0.222 3.899 4.120 0.002 0.000 0.245 34 V C 2.662 178.610 176.094 -0.245 0.000 1.044 34 V CA 1.897 63.967 62.300 -0.382 0.000 1.036 34 V CB -0.500 30.942 31.823 -0.635 0.000 0.664 34 V HN 0.598 nan 8.190 nan 0.000 0.453 35 S N -0.454 115.113 115.700 -0.222 0.000 2.387 35 S HA -0.154 4.317 4.470 0.002 0.000 0.226 35 S C 1.826 176.296 174.600 -0.216 0.000 1.026 35 S CA 0.989 59.052 58.200 -0.229 0.000 0.972 35 S CB -0.343 62.698 63.200 -0.265 0.000 0.814 35 S HN 0.567 nan 8.310 nan 0.000 0.477 36 E N 2.087 122.196 120.200 -0.151 0.000 2.072 36 E HA 0.021 4.372 4.350 0.002 0.000 0.191 36 E C 2.451 178.995 176.600 -0.092 0.000 0.985 36 E CA 1.232 57.568 56.400 -0.108 0.000 0.801 36 E CB -0.712 28.962 29.700 -0.044 0.000 0.750 36 E HN 0.660 nan 8.360 nan 0.000 0.452 37 A N 1.686 124.457 122.820 -0.081 0.000 1.898 37 A HA -0.082 4.239 4.320 0.002 0.000 0.216 37 A C 1.789 179.352 177.584 -0.035 0.000 1.181 37 A CA 1.296 53.310 52.037 -0.038 0.000 0.620 37 A CB -0.819 18.168 19.000 -0.021 0.000 0.819 37 A HN 0.152 nan 8.150 nan 0.000 0.442 41 G N 0.464 109.295 108.800 0.051 0.000 2.143 41 G HA2 -0.208 3.753 3.960 0.002 0.000 0.249 41 G HA3 -0.208 3.753 3.960 0.002 0.000 0.249 41 G C 0.360 175.302 174.900 0.069 0.000 0.981 41 G CA 0.230 45.369 45.100 0.066 0.000 0.665 41 G HN 0.520 nan 8.290 nan 0.000 0.528 42 G N -0.910 107.926 108.800 0.059 0.000 2.502 42 G HA2 0.673 4.634 3.960 0.002 0.000 0.305 42 G HA3 0.673 4.634 3.960 0.002 0.000 0.305 42 G C 0.036 174.980 174.900 0.072 0.000 1.190 42 G CA -0.759 44.387 45.100 0.077 0.000 0.933 42 G HN 0.451 nan 8.290 nan 0.000 0.503 43 R N -0.923 119.628 120.500 0.085 0.000 2.832 43 R HA 0.357 4.698 4.340 0.002 0.000 0.271 43 R C -1.498 174.831 176.300 0.048 0.000 0.996 43 R CA -0.801 55.292 56.100 -0.011 0.000 0.977 43 R CB 2.086 32.248 30.300 -0.231 0.000 1.168 43 R HN 0.366 nan 8.270 nan 0.000 0.482 44 F N 2.857 122.697 119.950 -0.184 0.000 2.313 44 F HA 0.339 4.867 4.527 0.002 0.000 0.369 44 F C -1.080 174.611 175.800 -0.181 0.000 1.109 44 F CA -1.554 56.387 58.000 -0.099 0.000 1.132 44 F CB -0.050 38.929 39.000 -0.036 0.000 1.291 44 F HN 0.346 nan 8.300 nan 0.000 0.496 45 Y N 3.936 124.321 120.300 0.141 0.000 2.310 45 Y HA 0.575 5.126 4.550 0.002 0.000 0.326 45 Y C -0.119 175.624 175.900 -0.262 0.000 1.151 45 Y CA -0.603 57.445 58.100 -0.086 0.000 1.195 45 Y CB 1.364 39.813 38.460 -0.017 0.000 1.210 45 Y HN 0.232 nan 8.280 nan 0.000 0.483 46 V N 3.893 123.725 119.914 -0.138 0.000 2.760 46 V HA 0.480 4.601 4.120 0.002 0.000 0.309 46 V C -1.277 174.826 176.094 0.014 0.000 1.077 46 V CA -1.213 60.983 62.300 -0.174 0.000 0.910 46 V CB 2.001 33.597 31.823 -0.379 0.000 1.008 46 V HN 0.605 nan 8.190 nan 0.000 0.424 47 F N 2.225 122.124 119.950 -0.085 0.000 2.596 47 F HA 0.868 5.396 4.527 0.002 0.000 0.311 47 F C -0.025 175.772 175.800 -0.005 0.000 1.116 47 F CA -0.069 57.899 58.000 -0.053 0.000 0.957 47 F CB 2.195 41.170 39.000 -0.042 0.000 1.250 47 F HN 0.758 nan 8.300 nan 0.000 0.444 48 G N 2.585 110.859 108.800 -0.877 0.000 2.667 48 G HA2 0.489 4.451 3.960 0.002 0.000 0.298 48 G HA3 0.489 4.451 3.960 0.002 0.000 0.298 48 G C -1.880 172.481 174.900 -0.897 0.000 1.377 48 G CA -0.836 43.837 45.100 -0.712 0.000 0.964 48 G HN 0.740 nan 8.290 nan 0.000 0.493 49 S N 0.068 115.475 115.700 -0.489 0.000 2.616 49 S HA 0.733 5.204 4.470 0.002 0.000 0.277 49 S C 1.193 175.763 174.600 -0.050 0.000 1.234 49 S CA 1.261 59.343 58.200 -0.197 0.000 1.028 49 S CB 0.629 63.847 63.200 0.031 0.000 0.988 49 S HN 2.461 nan 8.310 nan 0.000 0.522 50 G N 3.272 112.064 108.800 -0.013 0.000 2.550 50 G HA2 -0.295 3.666 3.960 0.002 0.000 0.277 50 G HA3 -0.295 3.666 3.960 0.002 0.000 0.277 50 G C 0.335 175.303 174.900 0.114 0.000 1.190 50 G CA 0.849 45.975 45.100 0.044 0.000 0.971 50 G HN 0.900 nan 8.290 nan 0.000 0.559 51 H N 0.641 119.759 119.070 0.081 0.000 2.524 51 H HA 0.237 4.794 4.556 0.002 0.000 0.282 51 H C 2.884 178.175 175.328 -0.061 0.000 1.016 51 H CA 1.486 57.563 56.048 0.048 0.000 1.270 51 H CB 0.073 29.852 29.762 0.029 0.000 1.394 51 H HN 0.282 nan 8.280 nan 0.000 0.568 52 S N 0.227 115.959 115.700 0.053 0.000 2.474 52 S HA -0.114 4.358 4.470 0.002 0.000 0.235 52 S C 1.039 175.559 174.600 -0.132 0.000 0.997 52 S CA 0.247 58.425 58.200 -0.036 0.000 0.949 52 S CB -0.358 62.825 63.200 -0.029 0.000 0.766 52 S HN 0.664 nan 8.310 nan 0.000 0.517 56 A N 0.805 123.573 122.820 -0.086 0.000 1.897 56 A HA -0.080 4.241 4.320 0.002 0.000 0.215 56 A C 1.979 179.545 177.584 -0.029 0.000 1.181 56 A CA 1.819 53.804 52.037 -0.086 0.000 0.620 56 A CB -0.418 18.516 19.000 -0.110 0.000 0.821 56 A HN 0.479 nan 8.150 nan 0.000 0.443 57 E N -0.522 119.675 120.200 -0.006 0.000 2.118 57 E HA -0.244 4.107 4.350 0.002 0.000 0.195 57 E C 1.951 178.598 176.600 0.078 0.000 0.992 57 E CA 1.304 57.750 56.400 0.075 0.000 0.804 57 E CB -0.095 29.637 29.700 0.053 0.000 0.741 57 E HN 0.680 nan 8.360 nan 0.000 0.458 58 E N 1.258 121.473 120.200 0.025 0.000 2.153 58 E HA -0.157 4.194 4.350 0.002 0.000 0.194 58 E C 1.690 178.319 176.600 0.048 0.000 0.988 58 E CA 1.022 57.438 56.400 0.026 0.000 0.811 58 E CB -0.054 29.654 29.700 0.013 0.000 0.746 58 E HN 0.513 nan 8.360 nan 0.000 0.466 59 I N -2.380 118.228 120.570 0.065 0.000 4.025 59 I HA 0.290 4.461 4.170 0.002 0.000 0.336 59 I C -0.282 175.927 176.117 0.153 0.000 1.390 59 I CA -0.701 60.650 61.300 0.085 0.000 1.099 59 I CB 0.138 38.175 38.000 0.061 0.000 1.049 59 I HN -0.135 nan 8.210 nan 0.000 0.394 60 Y N 3.128 123.427 120.300 -0.001 0.000 2.328 60 Y HA 0.408 4.959 4.550 0.002 0.000 0.337 60 Y C 0.442 176.333 175.900 -0.015 0.000 1.008 60 Y CA -1.041 57.068 58.100 0.015 0.000 1.129 60 Y CB 0.506 38.964 38.460 -0.003 0.000 1.185 60 Y HN 0.204 nan 8.280 nan 0.000 0.476 61 N N 2.924 121.357 118.700 -0.445 0.000 2.725 61 N HA -0.274 4.467 4.740 0.002 0.000 0.251 61 N C -0.946 174.222 175.510 -0.571 0.000 1.031 61 N CA 1.375 53.978 53.050 -0.746 0.000 0.720 61 N CB -0.818 37.022 38.487 -1.078 0.000 0.930 61 N HN 0.840 nan 8.380 nan 0.000 0.543 62 R N -1.683 118.668 120.500 -0.247 0.000 2.854 62 R HA 0.814 5.155 4.340 0.002 0.000 0.271 62 R C -0.265 176.049 176.300 0.023 0.000 0.994 62 R CA -0.464 55.559 56.100 -0.127 0.000 0.945 62 R CB 1.053 31.331 30.300 -0.038 0.000 1.194 62 R HN 0.005 nan 8.270 nan 0.000 0.476 63 A N 1.256 124.079 122.820 0.005 0.000 2.563 63 A HA 0.333 4.654 4.320 0.002 0.000 0.256 63 A C 1.381 179.023 177.584 0.097 0.000 1.056 63 A CA 0.948 53.027 52.037 0.069 0.000 0.775 63 A CB -1.294 17.722 19.000 0.027 0.000 0.973 63 A HN 1.575 nan 8.150 nan 0.000 0.516 64 G N 1.984 110.868 108.800 0.140 0.000 2.148 64 G HA2 -0.005 3.956 3.960 0.002 0.000 0.254 64 G HA3 -0.005 3.956 3.960 0.002 0.000 0.254 64 G C 0.820 175.792 174.900 0.120 0.000 0.981 64 G CA 0.558 45.722 45.100 0.108 0.000 0.670 64 G HN 1.970 nan 8.290 nan 0.000 0.528 65 G N -0.640 108.278 108.800 0.197 0.000 2.444 65 G HA2 0.611 4.572 3.960 0.002 0.000 0.268 65 G HA3 0.611 4.572 3.960 0.002 0.000 0.268 65 G C 0.010 175.000 174.900 0.150 0.000 1.203 65 G CA -0.230 45.000 45.100 0.217 0.000 0.835 65 G HN 1.029 nan 8.290 nan 0.000 0.543 66 L N 2.781 124.059 121.223 0.092 0.000 2.315 66 L HA 0.519 4.860 4.340 0.002 0.000 0.283 66 L C 1.478 178.339 176.870 -0.015 0.000 1.089 66 L CA -0.180 54.656 54.840 -0.008 0.000 0.833 66 L CB 0.838 42.919 42.059 0.037 0.000 1.170 66 L HN 0.567 nan 8.230 nan 0.000 0.442 67 A N 5.421 128.099 122.820 -0.237 0.000 2.248 67 A HA 0.017 4.338 4.320 0.002 0.000 0.210 67 A C 1.561 179.158 177.584 0.022 0.000 1.174 67 A CA 0.948 52.879 52.037 -0.177 0.000 0.750 67 A CB -0.651 18.038 19.000 -0.519 0.000 0.780 67 A HN 0.805 nan 8.150 nan 0.000 0.478 68 L N -0.268 120.949 121.223 -0.011 0.000 2.592 68 L HA 0.098 4.440 4.340 0.002 0.000 0.227 68 L C -0.071 176.848 176.870 0.081 0.000 1.127 68 L CA -0.236 54.635 54.840 0.052 0.000 0.884 68 L CB 0.340 42.410 42.059 0.019 0.000 1.065 68 L HN 0.064 nan 8.230 nan 0.000 0.457 69 V N 0.143 120.135 119.914 0.130 0.000 2.488 69 V HA 0.125 4.246 4.120 0.002 0.000 0.277 69 V C 0.341 176.533 176.094 0.164 0.000 1.046 69 V CA 0.108 62.464 62.300 0.092 0.000 0.986 69 V CB 1.060 32.951 31.823 0.113 0.000 0.989 69 V HN 0.119 nan 8.190 nan 0.000 0.475 70 T N 4.957 119.469 114.554 -0.070 0.000 2.791 70 T HA 0.586 4.937 4.350 0.002 0.000 0.288 70 T C 0.149 174.704 174.700 -0.242 0.000 0.999 70 T CA -0.240 61.824 62.100 -0.061 0.000 0.952 70 T CB 1.331 70.163 68.868 -0.060 0.000 0.938 70 T HN 0.872 nan 8.240 nan 0.000 0.444 71 A N 4.323 126.772 122.820 -0.618 0.000 2.362 71 A HA 0.594 4.915 4.320 0.002 0.000 0.276 71 A C 0.170 177.536 177.584 -0.364 0.000 1.153 71 A CA -0.490 51.232 52.037 -0.526 0.000 0.813 71 A CB -0.222 18.350 19.000 -0.714 0.000 1.081 71 A HN 0.902 nan 8.150 nan 0.000 0.507 72 I N 3.287 123.737 120.570 -0.200 0.000 2.301 72 I HA 0.200 4.371 4.170 0.002 0.000 0.292 72 I C -0.503 175.581 176.117 -0.055 0.000 1.046 72 I CA 0.213 61.379 61.300 -0.224 0.000 1.282 72 I CB 0.625 38.452 38.000 -0.288 0.000 1.409 72 I HN 0.492 nan 8.210 nan 0.000 0.484 73 L N 8.775 129.958 121.223 -0.066 0.000 2.556 73 L HA 0.356 4.697 4.340 0.002 0.000 0.243 73 L C -2.344 174.480 176.870 -0.077 0.000 1.331 73 L CA -1.574 53.223 54.840 -0.070 0.000 0.927 73 L CB 0.780 42.812 42.059 -0.044 0.000 1.219 73 L HN 0.374 nan 8.230 nan 0.000 0.490 74 P HA 0.196 nan 4.420 nan 0.000 0.270 74 P C -2.128 175.111 177.300 -0.101 0.000 1.242 74 P CA -1.276 61.712 63.100 -0.187 0.000 0.768 74 P CB 0.542 31.959 31.700 -0.471 0.000 0.820 75 P HA -0.164 nan 4.420 nan 0.000 0.225 75 P C 1.237 178.442 177.300 -0.158 0.000 1.148 75 P CA 1.103 64.172 63.100 -0.052 0.000 0.779 75 P CB -0.055 31.682 31.700 0.061 0.000 0.780 76 E N -0.732 119.423 120.200 -0.074 0.000 2.418 76 E HA -0.052 4.299 4.350 0.002 0.000 0.197 76 E C 0.630 177.197 176.600 -0.054 0.000 1.026 76 E CA 0.606 56.976 56.400 -0.050 0.000 0.862 76 E CB -0.375 29.351 29.700 0.042 0.000 0.799 76 E HN 0.280 nan 8.360 nan 0.000 0.518 80 H N -0.123 118.888 119.070 -0.099 0.000 2.547 80 H HA 0.229 4.786 4.556 0.002 0.000 0.272 80 H C 1.091 176.391 175.328 -0.046 0.000 0.971 80 H CA 0.757 56.768 56.048 -0.062 0.000 1.245 80 H CB 0.419 30.146 29.762 -0.060 0.000 1.440 80 H HN 0.407 nan 8.280 nan 0.000 0.540 81 E N 1.271 121.247 120.200 -0.373 0.000 2.028 81 E HA 0.067 4.419 4.350 0.002 0.000 0.190 81 E C 0.236 176.787 176.600 -0.082 0.000 0.984 81 E CA 0.663 56.959 56.400 -0.174 0.000 0.800 81 E CB 0.336 29.904 29.700 -0.220 0.000 0.758 81 E HN 0.374 nan 8.360 nan 0.000 0.448 82 R N 0.383 120.819 120.500 -0.106 0.000 2.643 82 R HA 0.306 4.648 4.340 0.002 0.000 0.269 82 R C -2.866 173.383 176.300 -0.085 0.000 1.037 82 R CA -1.907 54.154 56.100 -0.066 0.000 0.894 82 R CB 1.471 31.741 30.300 -0.049 0.000 1.238 82 R HN -0.061 nan 8.270 nan 0.000 0.459 83 P HA 0.181 nan 4.420 nan 0.000 0.271 83 P C -0.359 176.855 177.300 -0.142 0.000 1.216 83 P CA -0.073 62.981 63.100 -0.077 0.000 0.776 83 P CB 0.481 32.158 31.700 -0.039 0.000 0.881 84 N N 0.113 118.695 118.700 -0.196 0.000 2.941 84 N HA -0.171 4.570 4.740 0.002 0.000 0.201 84 N C 1.131 176.283 175.510 -0.596 0.000 0.944 84 N CA 1.705 54.517 53.050 -0.397 0.000 1.027 84 N CB -1.376 36.841 38.487 -0.450 0.000 0.992 84 N HN 0.574 nan 8.380 nan 0.000 0.585 85 K N 1.442 121.641 120.400 -0.335 0.000 2.097 85 K HA -0.049 4.272 4.320 0.002 0.000 0.206 85 K C 1.892 178.413 176.600 -0.133 0.000 1.049 85 K CA 2.007 58.169 56.287 -0.208 0.000 0.933 85 K CB -0.075 32.372 32.500 -0.088 0.000 0.717 85 K HN 0.398 nan 8.250 nan 0.000 0.442 86 S N -0.361 115.260 115.700 -0.132 0.000 2.399 86 S HA -0.114 4.357 4.470 0.002 0.000 0.231 86 S C 1.888 176.477 174.600 -0.018 0.000 1.022 86 S CA 1.617 59.781 58.200 -0.059 0.000 0.983 86 S CB -0.598 62.559 63.200 -0.072 0.000 0.803 86 S HN 0.307 nan 8.310 nan 0.000 0.480 87 T N 1.194 115.693 114.554 -0.092 0.000 2.821 87 T HA 0.012 4.363 4.350 0.002 0.000 0.267 87 T C 1.391 176.170 174.700 0.131 0.000 1.046 87 T CA 1.311 63.399 62.100 -0.021 0.000 1.139 87 T CB -0.425 68.380 68.868 -0.105 0.000 0.871 87 T HN 0.459 nan 8.240 nan 0.000 0.454 88 Y N 0.735 121.057 120.300 0.036 0.000 2.220 88 Y HA 0.142 4.693 4.550 0.001 0.000 0.291 88 Y C 2.082 178.005 175.900 0.038 0.000 1.129 88 Y CA -0.285 57.835 58.100 0.033 0.000 1.161 88 Y CB -0.989 37.486 38.460 0.024 0.000 0.997 88 Y HN 0.120 nan 8.280 nan 0.000 0.522 89 L N 0.089 121.433 121.223 0.202 0.000 2.240 89 L HA -0.073 4.268 4.340 0.002 0.000 0.211 89 L C 2.213 179.163 176.870 0.134 0.000 1.106 89 L CA 1.302 56.229 54.840 0.145 0.000 0.793 89 L CB -0.724 41.409 42.059 0.124 0.000 0.927 89 L HN 0.208 nan 8.230 nan 0.000 0.446 90 E N -0.191 120.090 120.200 0.135 0.000 2.409 90 E HA -0.168 4.183 4.350 0.002 0.000 0.198 90 E C 1.596 178.270 176.600 0.123 0.000 1.024 90 E CA 0.445 56.928 56.400 0.138 0.000 0.861 90 E CB 0.198 29.973 29.700 0.125 0.000 0.788 90 E HN 0.407 nan 8.360 nan 0.000 0.521 91 R N -0.316 120.252 120.500 0.113 0.000 2.334 91 R HA 0.277 4.619 4.340 0.002 0.000 0.216 91 R C 0.172 176.510 176.300 0.063 0.000 0.905 91 R CA -0.127 56.028 56.100 0.091 0.000 1.064 91 R CB 0.635 30.988 30.300 0.089 0.000 1.046 91 R HN 0.065 nan 8.270 nan 0.000 0.508 92 I N 1.770 122.377 120.570 0.061 0.000 2.365 92 I HA 0.072 4.243 4.170 0.002 0.000 0.291 92 I C 0.224 176.343 176.117 0.004 0.000 1.004 92 I CA -0.344 60.972 61.300 0.027 0.000 1.311 92 I CB 1.286 39.302 38.000 0.028 0.000 1.401 92 I HN 0.018 nan 8.210 nan 0.000 0.491 93 E N 4.418 124.610 120.200 -0.013 0.000 2.338 93 E HA 0.311 4.662 4.350 0.002 0.000 0.272 93 E C 0.866 177.429 176.600 -0.063 0.000 1.029 93 E CA 0.415 56.796 56.400 -0.031 0.000 0.872 93 E CB 0.934 30.612 29.700 -0.037 0.000 1.015 93 E HN 0.955 nan 8.360 nan 0.000 0.417 94 G N 2.215 110.960 108.800 -0.092 0.000 2.232 94 G HA2 -0.291 3.670 3.960 0.002 0.000 0.226 94 G HA3 -0.291 3.670 3.960 0.002 0.000 0.226 94 G C 0.837 175.601 174.900 -0.225 0.000 0.996 94 G CA 0.131 45.154 45.100 -0.129 0.000 0.626 94 G HN 0.488 nan 8.290 nan 0.000 0.509 95 L N 1.058 122.114 121.223 -0.279 0.000 1.994 95 L HA -0.043 4.298 4.340 0.002 0.000 0.208 95 L C 3.014 179.322 176.870 -0.938 0.000 1.071 95 L CA 2.112 56.597 54.840 -0.592 0.000 0.745 95 L CB -0.680 41.126 42.059 -0.422 0.000 0.892 95 L HN 0.308 nan 8.230 nan 0.000 0.431 96 S N -0.798 114.576 115.700 -0.543 0.000 2.368 96 S HA -0.234 4.237 4.470 0.002 0.000 0.225 96 S C 2.177 176.590 174.600 -0.312 0.000 1.030 96 S CA 1.483 59.435 58.200 -0.413 0.000 0.999 96 S CB -0.215 62.826 63.200 -0.264 0.000 0.844 96 S HN 0.218 nan 8.310 nan 0.000 0.459 97 K N 1.432 121.680 120.400 -0.254 0.000 2.074 97 K HA -0.049 4.272 4.320 0.002 0.000 0.209 97 K C 2.487 178.989 176.600 -0.162 0.000 1.048 97 K CA 1.640 57.821 56.287 -0.176 0.000 0.926 97 K CB -0.958 31.459 32.500 -0.139 0.000 0.713 97 K HN 0.487 nan 8.250 nan 0.000 0.444 98 S N -0.602 114.957 115.700 -0.235 0.000 2.387 98 S HA -0.024 4.447 4.470 0.002 0.000 0.226 98 S C 1.769 176.366 174.600 -0.006 0.000 1.026 98 S CA 1.333 59.446 58.200 -0.145 0.000 0.972 98 S CB -0.405 62.686 63.200 -0.183 0.000 0.814 98 S HN 0.535 nan 8.310 nan 0.000 0.477 99 Y N 1.887 122.160 120.300 -0.045 0.000 2.181 99 Y HA 0.041 4.592 4.550 0.002 0.000 0.288 99 Y C 2.087 177.989 175.900 0.004 0.000 1.146 99 Y CA -0.066 58.036 58.100 0.004 0.000 1.164 99 Y CB -1.114 37.296 38.460 -0.084 0.000 0.982 99 Y HN 0.177 nan 8.280 nan 0.000 0.515 100 L N -0.527 120.722 121.223 0.043 0.000 2.083 100 L HA -0.251 4.090 4.340 0.002 0.000 0.209 100 L C 2.670 179.519 176.870 -0.035 0.000 1.083 100 L CA 1.830 56.635 54.840 -0.060 0.000 0.752 100 L CB -0.649 41.343 42.059 -0.113 0.000 0.899 100 L HN 0.044 nan 8.230 nan 0.000 0.433 101 K N 0.532 120.921 120.400 -0.019 0.000 2.025 101 K HA -0.094 4.227 4.320 0.002 0.000 0.207 101 K C 1.972 178.562 176.600 -0.018 0.000 1.049 101 K CA 1.083 57.355 56.287 -0.025 0.000 0.933 101 K CB -0.526 31.956 32.500 -0.030 0.000 0.714 101 K HN 0.339 nan 8.250 nan 0.000 0.438 102 L N -0.244 120.984 121.223 0.009 0.000 2.201 102 L HA -0.056 4.285 4.340 0.002 0.000 0.212 102 L C 2.445 179.203 176.870 -0.186 0.000 1.105 102 L CA 1.363 56.166 54.840 -0.062 0.000 0.775 102 L CB -0.377 41.668 42.059 -0.024 0.000 0.913 102 L HN 0.457 nan 8.230 nan 0.000 0.440 103 H N -0.376 118.663 119.070 -0.051 0.000 2.551 103 H HA 0.105 4.662 4.556 0.002 0.000 0.271 103 H C 0.356 175.633 175.328 -0.086 0.000 0.984 103 H CA 0.039 56.050 56.048 -0.061 0.000 1.164 103 H CB 0.449 30.139 29.762 -0.119 0.000 1.437 103 H HN 0.358 nan 8.280 nan 0.000 0.550 104 Q N 0.341 120.133 119.800 -0.013 0.000 2.453 104 Q HA -0.141 4.200 4.340 0.002 0.000 0.294 104 Q C -0.321 175.660 176.000 -0.032 0.000 1.295 104 Q CA 0.056 55.848 55.803 -0.018 0.000 0.853 104 Q CB -1.500 27.241 28.738 0.004 0.000 1.193 104 Q HN 0.115 nan 8.270 nan 0.000 0.461 105 V N 1.024 120.846 119.914 -0.153 0.000 2.617 105 V HA 0.115 4.237 4.120 0.002 0.000 0.304 105 V C 1.182 177.240 176.094 -0.061 0.000 1.040 105 V CA 1.286 63.453 62.300 -0.222 0.000 1.149 105 V CB 0.861 32.440 31.823 -0.407 0.000 0.914 105 V HN 0.507 nan 8.190 nan 0.000 0.487 106 T N 1.001 115.566 114.554 0.017 0.000 2.724 106 T HA 0.352 4.704 4.350 0.002 0.000 0.274 106 T C 0.643 175.372 174.700 0.048 0.000 0.984 106 T CA -0.296 61.823 62.100 0.032 0.000 1.024 106 T CB 1.304 70.202 68.868 0.051 0.000 1.320 106 T HN 0.560 nan 8.240 nan 0.000 0.555 107 N N -0.634 118.090 118.700 0.040 0.000 2.398 107 N HA 0.085 4.826 4.740 0.002 0.000 0.188 107 N C 0.866 176.407 175.510 0.051 0.000 1.122 107 N CA -0.069 53.005 53.050 0.039 0.000 0.866 107 N CB -0.211 38.291 38.487 0.026 0.000 0.970 107 N HN 0.586 nan 8.380 nan 0.000 0.462 108 K N -0.408 120.032 120.400 0.066 0.000 2.426 108 K HA 0.080 4.401 4.320 0.002 0.000 0.193 108 K C -0.486 176.169 176.600 0.092 0.000 1.028 108 K CA 0.194 56.523 56.287 0.069 0.000 1.047 108 K CB 0.281 32.824 32.500 0.072 0.000 0.821 108 K HN 0.266 nan 8.250 nan 0.000 0.513 109 D N 0.531 121.007 120.400 0.128 0.000 2.268 109 D HA 0.182 4.823 4.640 0.002 0.000 0.249 109 D C -0.841 175.565 176.300 0.177 0.000 1.008 109 D CA -0.412 53.709 54.000 0.202 0.000 0.939 109 D CB 2.363 43.365 40.800 0.336 0.000 1.170 109 D HN -0.259 nan 8.370 nan 0.000 0.468 110 V N 1.568 121.618 119.914 0.227 0.000 2.628 110 V HA 0.636 4.757 4.120 0.002 0.000 0.306 110 V C -0.676 175.662 176.094 0.406 0.000 1.045 110 V CA -0.479 61.948 62.300 0.211 0.000 0.905 110 V CB 1.666 33.508 31.823 0.032 0.000 0.997 110 V HN 0.534 nan 8.190 nan 0.000 0.436 114 I N 4.822 125.464 120.570 0.121 0.000 2.330 114 I HA 0.575 4.746 4.170 0.002 0.000 0.289 114 I C 0.043 176.194 176.117 0.058 0.000 1.001 114 I CA -0.130 61.211 61.300 0.069 0.000 1.193 114 I CB 1.752 39.765 38.000 0.022 0.000 1.345 114 I HN 0.481 nan 8.210 nan 0.000 0.461 115 S N 4.212 119.951 115.700 0.065 0.000 2.668 115 S HA 0.322 4.793 4.470 0.002 0.000 0.277 115 S C 0.486 175.095 174.600 0.015 0.000 1.170 115 S CA -0.684 57.543 58.200 0.044 0.000 0.994 115 S CB 0.946 64.188 63.200 0.070 0.000 1.051 115 S HN 0.631 nan 8.310 nan 0.000 0.484 116 N N 3.300 121.986 118.700 -0.023 0.000 2.069 116 N HA -0.149 4.593 4.740 0.002 0.000 0.191 116 N C 1.834 177.222 175.510 -0.203 0.000 1.031 116 N CA 2.672 55.679 53.050 -0.072 0.000 0.852 116 N CB -0.042 38.406 38.487 -0.064 0.000 1.018 116 N HN 0.663 nan 8.380 nan 0.000 0.423 117 S N -2.223 113.288 115.700 -0.314 0.000 2.441 117 S HA 0.233 4.705 4.470 0.002 0.000 0.224 117 S C 1.623 176.186 174.600 -0.062 0.000 1.043 117 S CA 0.619 58.582 58.200 -0.395 0.000 0.948 117 S CB -0.335 62.582 63.200 -0.472 0.000 0.810 117 S HN 0.543 nan 8.310 nan 0.000 0.504 118 G N 2.702 111.500 108.800 -0.003 0.000 2.153 118 G HA2 -0.341 3.620 3.960 0.002 0.000 0.252 118 G HA3 -0.341 3.620 3.960 0.002 0.000 0.252 118 G C 0.815 175.756 174.900 0.068 0.000 0.994 118 G CA 0.571 45.711 45.100 0.067 0.000 0.698 118 G HN 0.819 nan 8.290 nan 0.000 0.521 119 R N -1.005 119.531 120.500 0.060 0.000 2.254 119 R HA 0.202 4.543 4.340 0.002 0.000 0.193 119 R C 0.548 176.907 176.300 0.098 0.000 0.929 119 R CA 0.099 56.247 56.100 0.081 0.000 1.038 119 R CB 0.066 30.418 30.300 0.085 0.000 1.009 119 R HN 0.304 nan 8.270 nan 0.000 0.512 120 N N 0.833 119.590 118.700 0.095 0.000 2.463 120 N HA 0.087 4.828 4.740 0.002 0.000 0.270 120 N C 0.341 175.929 175.510 0.130 0.000 1.205 120 N CA -0.033 53.084 53.050 0.111 0.000 0.974 120 N CB 1.515 40.065 38.487 0.105 0.000 1.197 120 N HN -0.067 nan 8.380 nan 0.000 0.504 121 T N 0.479 115.122 114.554 0.148 0.000 2.684 121 T HA -0.094 4.257 4.350 0.002 0.000 0.267 121 T C 1.999 176.776 174.700 0.129 0.000 1.036 121 T CA 1.077 63.296 62.100 0.199 0.000 1.148 121 T CB -0.097 68.857 68.868 0.144 0.000 0.863 121 T HN 0.218 nan 8.240 nan 0.000 0.436 122 V N 2.769 122.750 119.914 0.113 0.000 2.255 122 V HA -0.138 3.983 4.120 0.002 0.000 0.247 122 V C -0.286 175.864 176.094 0.094 0.000 1.051 122 V CA 1.951 64.315 62.300 0.106 0.000 1.018 122 V CB -1.451 30.495 31.823 0.206 0.000 0.641 122 V HN 0.418 nan 8.190 nan 0.000 0.445 123 P HA -0.075 nan 4.420 nan 0.000 0.217 123 P C 1.857 179.162 177.300 0.009 0.000 1.150 123 P CA 1.367 64.555 63.100 0.146 0.000 0.832 123 P CB -0.063 31.739 31.700 0.171 0.000 0.787 124 V N 0.459 120.338 119.914 -0.058 0.000 2.323 124 V HA -0.137 3.984 4.120 0.002 0.000 0.244 124 V C 1.943 177.788 176.094 -0.416 0.000 1.041 124 V CA 1.080 63.241 62.300 -0.232 0.000 1.025 124 V CB -1.112 30.506 31.823 -0.340 0.000 0.656 124 V HN 0.216 nan 8.190 nan 0.000 0.451 128 I N 1.014 121.309 120.570 -0.457 0.000 2.226 128 I HA -0.197 3.974 4.170 0.002 0.000 0.245 128 I C 2.293 178.265 176.117 -0.242 0.000 1.100 128 I CA 1.588 62.586 61.300 -0.503 0.000 1.374 128 I CB -0.098 37.536 38.000 -0.610 0.000 1.057 128 I HN 0.323 nan 8.210 nan 0.000 0.413 129 E N 0.414 120.493 120.200 -0.201 0.000 2.208 129 E HA -0.097 4.254 4.350 0.002 0.000 0.193 129 E C 2.354 178.892 176.600 -0.104 0.000 0.988 129 E CA 0.854 57.172 56.400 -0.136 0.000 0.828 129 E CB -0.068 29.550 29.700 -0.136 0.000 0.763 129 E HN 0.363 nan 8.360 nan 0.000 0.478 130 S N 0.623 116.261 115.700 -0.102 0.000 2.406 130 S HA -0.026 4.445 4.470 0.002 0.000 0.228 130 S C 1.851 176.431 174.600 -0.033 0.000 1.020 130 S CA 0.487 58.650 58.200 -0.062 0.000 0.965 130 S CB 0.059 63.233 63.200 -0.043 0.000 0.798 130 S HN 0.233 nan 8.310 nan 0.000 0.488 131 R N 1.496 121.972 120.500 -0.039 0.000 2.075 131 R HA 0.016 4.357 4.340 0.002 0.000 0.232 131 R C 1.874 178.167 176.300 -0.013 0.000 1.126 131 R CA 1.291 57.387 56.100 -0.008 0.000 0.963 131 R CB -0.531 29.774 30.300 0.008 0.000 0.858 131 R HN 0.309 nan 8.270 nan 0.000 0.435 132 N N 1.106 119.785 118.700 -0.035 0.000 2.069 132 N HA -0.131 4.610 4.740 0.002 0.000 0.191 132 N C 1.835 177.332 175.510 -0.021 0.000 1.031 132 N CA 1.176 54.208 53.050 -0.029 0.000 0.852 132 N CB -0.283 38.177 38.487 -0.045 0.000 1.018 132 N HN 0.134 nan 8.380 nan 0.000 0.423 133 I N -0.548 120.005 120.570 -0.028 0.000 2.264 133 I HA -0.192 3.979 4.170 0.002 0.000 0.248 133 I C 1.301 177.416 176.117 -0.005 0.000 1.111 133 I CA 1.427 62.715 61.300 -0.021 0.000 1.382 133 I CB -0.311 37.671 38.000 -0.030 0.000 1.060 133 I HN 0.383 nan 8.210 nan 0.000 0.418 134 G N 0.327 109.127 108.800 0.001 0.000 2.131 134 G HA2 -0.118 3.844 3.960 0.002 0.000 0.201 134 G HA3 -0.118 3.844 3.960 0.002 0.000 0.201 134 G C 0.225 175.140 174.900 0.025 0.000 1.000 134 G CA -0.185 44.923 45.100 0.013 0.000 0.680 134 G HN 0.626 nan 8.290 nan 0.000 0.514 135 A N 0.446 123.283 122.820 0.027 0.000 2.354 135 A HA 0.645 4.966 4.320 0.002 0.000 0.269 135 A C 0.760 178.376 177.584 0.053 0.000 1.109 135 A CA -0.220 51.847 52.037 0.050 0.000 0.800 135 A CB 0.555 19.591 19.000 0.061 0.000 1.045 135 A HN 0.223 nan 8.150 nan 0.000 0.489 136 K N 1.111 121.547 120.400 0.061 0.000 2.382 136 K HA 0.277 4.598 4.320 0.002 0.000 0.275 136 K C -0.605 176.044 176.600 0.083 0.000 1.009 136 K CA 0.090 56.412 56.287 0.058 0.000 0.970 136 K CB 0.908 33.432 32.500 0.039 0.000 0.934 136 K HN 0.379 nan 8.250 nan 0.000 0.479 137 V N 5.162 125.125 119.914 0.082 0.000 2.448 137 V HA 0.409 4.531 4.120 0.002 0.000 0.295 137 V C 0.162 176.321 176.094 0.109 0.000 1.025 137 V CA -0.803 61.560 62.300 0.105 0.000 0.859 137 V CB 1.325 33.206 31.823 0.098 0.000 0.988 137 V HN 0.534 nan 8.190 nan 0.000 0.431 138 I N 4.114 124.768 120.570 0.140 0.000 2.378 138 I HA 0.749 4.920 4.170 0.002 0.000 0.291 138 I C 0.516 176.723 176.117 0.150 0.000 0.992 138 I CA -0.298 61.084 61.300 0.136 0.000 1.154 138 I CB 1.725 39.816 38.000 0.152 0.000 1.315 138 I HN 0.702 nan 8.210 nan 0.000 0.448 145 H N 0.736 119.816 119.070 0.017 0.000 2.389 145 H HA 0.050 4.607 4.556 0.002 0.000 0.299 145 H C 2.050 177.410 175.328 0.053 0.000 1.081 145 H CA 1.988 58.056 56.048 0.034 0.000 1.345 145 H CB 0.414 30.202 29.762 0.043 0.000 1.393 145 H HN 0.114 nan 8.280 nan 0.000 0.520 146 S N -0.167 115.689 115.700 0.259 0.000 2.345 146 S HA -0.135 4.336 4.470 0.002 0.000 0.219 146 S C 1.968 176.705 174.600 0.228 0.000 1.031 146 S CA 1.106 59.440 58.200 0.222 0.000 0.984 146 S CB -0.089 63.242 63.200 0.218 0.000 0.874 146 S HN 0.557 nan 8.310 nan 0.000 0.451 147 Q N 0.193 120.088 119.800 0.159 0.000 2.439 147 Q HA -0.063 4.279 4.340 0.002 0.000 0.211 147 Q C 2.258 178.323 176.000 0.109 0.000 0.978 147 Q CA 1.429 57.312 55.803 0.134 0.000 0.897 147 Q CB -0.191 28.567 28.738 0.033 0.000 0.956 147 Q HN 0.636 nan 8.270 nan 0.000 0.483 148 K N 0.367 120.832 120.400 0.109 0.000 2.323 148 K HA 0.137 4.458 4.320 0.002 0.000 0.197 148 K C 0.869 177.516 176.600 0.079 0.000 1.043 148 K CA 0.858 57.186 56.287 0.068 0.000 0.997 148 K CB -0.110 32.404 32.500 0.024 0.000 0.807 148 K HN 0.190 nan 8.250 nan 0.000 0.497 149 V N -0.791 119.204 119.914 0.136 0.000 2.975 149 V HA 0.723 4.845 4.120 0.002 0.000 0.318 149 V C 0.026 176.190 176.094 0.116 0.000 1.077 149 V CA -0.243 62.136 62.300 0.132 0.000 1.000 149 V CB 1.318 33.258 31.823 0.195 0.000 1.066 149 V HN 0.369 nan 8.190 nan 0.000 0.452 150 T N 0.203 114.814 114.554 0.094 0.000 2.909 150 T HA 0.479 4.830 4.350 0.002 0.000 0.286 150 T C 0.222 174.973 174.700 0.084 0.000 1.002 150 T CA -0.194 61.953 62.100 0.078 0.000 1.074 150 T CB 1.269 70.173 68.868 0.060 0.000 0.984 150 T HN 1.076 nan 8.240 nan 0.000 0.495 151 S N 0.585 116.332 115.700 0.077 0.000 2.528 151 S HA 0.221 4.692 4.470 0.002 0.000 0.277 151 S C 1.055 175.708 174.600 0.088 0.000 1.297 151 S CA -0.745 57.507 58.200 0.088 0.000 1.052 151 S CB 0.195 63.449 63.200 0.089 0.000 0.917 151 S HN 0.730 nan 8.310 nan 0.000 0.492 152 R N 1.747 122.308 120.500 0.102 0.000 2.312 152 R HA 0.110 4.451 4.340 0.002 0.000 0.205 152 R C 0.173 176.529 176.300 0.095 0.000 0.904 152 R CA -0.053 56.098 56.100 0.085 0.000 1.052 152 R CB 0.011 30.361 30.300 0.083 0.000 1.014 152 R HN 0.747 nan 8.270 nan 0.000 0.503 153 H N 1.593 120.684 119.070 0.036 0.000 2.629 153 H HA 0.022 4.579 4.556 0.002 0.000 0.357 153 H C 1.260 176.603 175.328 0.025 0.000 1.121 153 H CA 0.044 56.109 56.048 0.028 0.000 1.406 153 H CB 1.133 30.915 29.762 0.035 0.000 1.456 153 H HN -0.071 nan 8.280 nan 0.000 0.579 154 K N 1.495 121.535 120.400 -0.600 0.000 2.211 154 K HA -0.175 4.146 4.320 0.002 0.000 0.204 154 K C 1.620 178.138 176.600 -0.137 0.000 1.047 154 K CA 1.573 57.661 56.287 -0.330 0.000 0.935 154 K CB -0.098 32.190 32.500 -0.354 0.000 0.728 154 K HN 0.521 nan 8.250 nan 0.000 0.452 155 S N 0.228 115.938 115.700 0.016 0.000 2.507 155 S HA 0.050 4.521 4.470 0.002 0.000 0.235 155 S C 1.668 176.365 174.600 0.162 0.000 0.988 155 S CA 0.536 58.878 58.200 0.237 0.000 0.944 155 S CB -0.558 62.957 63.200 0.524 0.000 0.762 155 S HN 0.668 nan 8.310 nan 0.000 0.526 156 G N 0.721 109.599 108.800 0.131 0.000 2.196 156 G HA2 -0.314 3.647 3.960 0.002 0.000 0.268 156 G HA3 -0.314 3.647 3.960 0.002 0.000 0.268 156 G C 0.082 175.029 174.900 0.079 0.000 0.975 156 G CA 0.884 46.035 45.100 0.085 0.000 0.648 156 G HN 0.638 nan 8.290 nan 0.000 0.538 157 K N -0.241 120.236 120.400 0.128 0.000 2.168 157 K HA 0.667 4.988 4.320 0.002 0.000 0.239 157 K C 0.089 176.702 176.600 0.022 0.000 0.999 157 K CA -0.639 55.664 56.287 0.027 0.000 0.900 157 K CB 1.181 33.670 32.500 -0.017 0.000 1.111 157 K HN 0.060 nan 8.250 nan 0.000 0.452 158 K N 0.907 121.214 120.400 -0.155 0.000 2.281 158 K HA 0.160 4.481 4.320 0.002 0.000 0.242 158 K C 0.667 177.165 176.600 -0.169 0.000 0.971 158 K CA -0.744 55.449 56.287 -0.156 0.000 0.834 158 K CB 1.454 33.822 32.500 -0.220 0.000 1.181 158 K HN 0.604 nan 8.250 nan 0.000 0.435 159 L N 1.679 122.894 121.223 -0.012 0.000 2.010 159 L HA -0.235 4.106 4.340 0.002 0.000 0.219 159 L C 2.286 179.191 176.870 0.058 0.000 1.077 159 L CA 2.372 57.260 54.840 0.080 0.000 0.773 159 L CB -1.018 41.108 42.059 0.112 0.000 0.892 159 L HN 0.952 nan 8.230 nan 0.000 0.436 160 Y N -0.885 119.448 120.300 0.056 0.000 2.497 160 Y HA -0.017 4.535 4.550 0.002 0.000 0.292 160 Y C 1.933 177.822 175.900 -0.017 0.000 1.137 160 Y CA 1.020 59.138 58.100 0.029 0.000 1.285 160 Y CB -1.334 37.136 38.460 0.017 0.000 0.991 160 Y HN 0.402 nan 8.280 nan 0.000 0.556 161 E N -0.768 119.121 120.200 -0.518 0.000 2.427 161 E HA -0.094 4.257 4.350 0.002 0.000 0.196 161 E C 0.227 176.538 176.600 -0.482 0.000 1.028 161 E CA 0.598 56.671 56.400 -0.546 0.000 0.864 161 E CB -0.121 29.099 29.700 -0.800 0.000 0.813 161 E HN 0.620 nan 8.360 nan 0.000 0.514 162 Y N -0.321 119.933 120.300 -0.076 0.000 2.584 162 Y HA 0.360 4.911 4.550 0.002 0.000 0.254 162 Y C 0.378 176.277 175.900 -0.002 0.000 1.177 162 Y CA -0.540 57.533 58.100 -0.045 0.000 1.216 162 Y CB 0.809 39.225 38.460 -0.073 0.000 1.172 162 Y HN -0.115 nan 8.280 nan 0.000 0.529 163 A N -0.235 122.659 122.820 0.123 0.000 2.312 163 A HA 0.376 4.697 4.320 0.002 0.000 0.326 163 A C 0.586 178.222 177.584 0.087 0.000 1.172 163 A CA -0.445 51.663 52.037 0.117 0.000 0.821 163 A CB 0.709 19.788 19.000 0.132 0.000 1.166 163 A HN 0.260 nan 8.150 nan 0.000 0.493 164 D N 0.193 120.640 120.400 0.077 0.000 2.249 164 D HA 0.095 4.736 4.640 0.002 0.000 0.205 164 D C 0.008 176.337 176.300 0.048 0.000 0.962 164 D CA 1.469 55.502 54.000 0.055 0.000 0.860 164 D CB 0.442 41.270 40.800 0.047 0.000 0.955 164 D HN 0.260 nan 8.370 nan 0.000 0.505 165 V N 1.033 120.983 119.914 0.060 0.000 2.808 165 V HA 0.322 4.444 4.120 0.002 0.000 0.308 165 V C -0.293 175.844 176.094 0.071 0.000 1.099 165 V CA -0.886 61.446 62.300 0.053 0.000 0.920 165 V CB 2.904 34.751 31.823 0.041 0.000 1.014 165 V HN -0.294 nan 8.190 nan 0.000 0.425 166 V N 5.121 125.072 119.914 0.062 0.000 2.448 166 V HA 0.534 4.655 4.120 0.002 0.000 0.295 166 V C -0.480 175.641 176.094 0.045 0.000 1.025 166 V CA -0.498 61.843 62.300 0.068 0.000 0.859 166 V CB 1.801 33.661 31.823 0.063 0.000 0.988 166 V HN 0.669 nan 8.190 nan 0.000 0.431 167 L N 3.872 125.127 121.223 0.053 0.000 2.280 167 L HA 0.530 4.871 4.340 0.002 0.000 0.287 167 L C -0.499 176.391 176.870 0.034 0.000 1.023 167 L CA -0.436 54.428 54.840 0.041 0.000 0.819 167 L CB 1.570 43.660 42.059 0.050 0.000 1.212 167 L HN 0.560 nan 8.230 nan 0.000 0.420 168 D N 2.305 122.714 120.400 0.015 0.000 2.313 168 D HA 0.064 4.705 4.640 0.002 0.000 0.239 168 D C 0.845 177.152 176.300 0.012 0.000 1.142 168 D CA -0.357 53.645 54.000 0.003 0.000 0.847 168 D CB 1.022 41.807 40.800 -0.025 0.000 1.082 168 D HN 0.506 nan 8.370 nan 0.000 0.480 169 N N 3.146 121.859 118.700 0.021 0.000 2.461 169 N HA 0.052 4.793 4.740 0.002 0.000 0.188 169 N C 1.426 176.929 175.510 -0.011 0.000 1.134 169 N CA 0.499 53.564 53.050 0.025 0.000 0.878 169 N CB -0.052 38.462 38.487 0.044 0.000 0.972 169 N HN 0.536 nan 8.380 nan 0.000 0.456 170 G N -0.985 107.802 108.800 -0.021 0.000 2.180 170 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 170 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 170 G C 0.346 175.218 174.900 -0.045 0.000 0.989 170 G CA 0.437 45.506 45.100 -0.051 0.000 0.692 170 G HN 0.881 nan 8.290 nan 0.000 0.526 171 A N 0.940 123.762 122.820 0.003 0.000 2.498 171 A HA 0.592 4.913 4.320 0.002 0.000 0.239 171 A C -0.797 176.828 177.584 0.068 0.000 1.068 171 A CA -0.217 51.849 52.037 0.048 0.000 0.766 171 A CB 0.383 19.442 19.000 0.098 0.000 1.003 171 A HN 0.320 nan 8.150 nan 0.000 0.497 172 P HA 0.201 nan 4.420 nan 0.000 0.274 172 P C -0.246 177.096 177.300 0.069 0.000 1.237 172 P CA -0.274 62.876 63.100 0.084 0.000 0.793 172 P CB 0.373 32.156 31.700 0.138 0.000 0.977 173 V N 0.853 120.761 119.914 -0.009 0.000 2.625 173 V HA 0.154 4.275 4.120 0.002 0.000 0.305 173 V C 1.924 177.901 176.094 -0.195 0.000 1.055 173 V CA 1.542 63.734 62.300 -0.180 0.000 1.209 173 V CB -1.253 30.444 31.823 -0.210 0.000 0.877 173 V HN 1.101 nan 8.190 nan 0.000 0.489 174 G N 3.596 112.212 108.800 -0.307 0.000 2.199 174 G HA2 -0.292 3.670 3.960 0.002 0.000 0.254 174 G HA3 -0.292 3.670 3.960 0.002 0.000 0.254 174 G C 0.352 175.311 174.900 0.098 0.000 0.982 174 G CA 0.730 45.779 45.100 -0.085 0.000 0.632 174 G HN 1.408 nan 8.290 nan 0.000 0.529 175 D N -1.122 119.371 120.400 0.154 0.000 2.737 175 D HA 0.121 4.762 4.640 0.002 0.000 0.233 175 D C 0.327 176.724 176.300 0.162 0.000 1.155 175 D CA 2.304 56.409 54.000 0.176 0.000 0.667 175 D CB -1.343 39.560 40.800 0.171 0.000 1.060 175 D HN 1.956 nan 8.370 nan 0.000 0.427 176 A N -0.447 122.469 122.820 0.161 0.000 2.686 176 A HA 0.659 4.980 4.320 0.002 0.000 0.299 176 A C 0.931 178.648 177.584 0.222 0.000 1.151 176 A CA 0.027 52.180 52.037 0.193 0.000 0.851 176 A CB 0.883 19.967 19.000 0.140 0.000 1.448 176 A HN 0.402 nan 8.150 nan 0.000 0.404 177 G N 0.075 109.063 108.800 0.314 0.000 3.044 177 G HA2 0.371 4.332 3.960 0.002 0.000 0.223 177 G HA3 0.371 4.332 3.960 0.002 0.000 0.223 177 G C 0.029 174.998 174.900 0.114 0.000 1.123 177 G CA -0.037 45.254 45.100 0.317 0.000 0.765 177 G HN 0.559 nan 8.290 nan 0.000 0.546 178 F N 2.136 121.911 119.950 -0.291 0.000 2.421 178 F HA 0.460 4.988 4.527 0.002 0.000 0.358 178 F C 0.463 176.089 175.800 -0.290 0.000 1.115 178 F CA -1.100 56.567 58.000 -0.554 0.000 1.160 178 F CB 1.128 39.774 39.000 -0.590 0.000 1.123 178 F HN 0.005 nan 8.300 nan 0.000 0.508 179 Q N 6.582 125.818 119.800 -0.941 0.000 2.294 179 Q HA 0.280 4.621 4.340 0.002 0.000 0.257 179 Q C -0.611 174.905 176.000 -0.807 0.000 0.955 179 Q CA -0.893 54.324 55.803 -0.977 0.000 0.936 179 Q CB 0.646 28.836 28.738 -0.915 0.000 1.188 179 Q HN 0.503 nan 8.270 nan 0.000 0.420 180 I N 3.614 123.904 120.570 -0.467 0.000 2.587 180 I HA 0.032 4.203 4.170 0.002 0.000 0.284 180 I C 0.667 176.644 176.117 -0.233 0.000 1.134 180 I CA 0.088 61.252 61.300 -0.227 0.000 1.410 180 I CB -0.394 37.540 38.000 -0.110 0.000 1.392 180 I HN 0.699 nan 8.210 nan 0.000 0.545 181 A N 5.839 128.561 122.820 -0.163 0.000 2.584 181 A HA -0.029 4.292 4.320 0.002 0.000 0.239 181 A C 1.161 178.684 177.584 -0.101 0.000 1.043 181 A CA 0.662 52.623 52.037 -0.127 0.000 0.756 181 A CB -0.621 18.344 19.000 -0.059 0.000 0.963 181 A HN 0.959 nan 8.150 nan 0.000 0.511 182 N N -0.863 117.776 118.700 -0.101 0.000 2.815 182 N HA -0.185 4.557 4.740 0.002 0.000 0.249 182 N C -0.207 175.256 175.510 -0.077 0.000 1.114 182 N CA 1.686 54.693 53.050 -0.072 0.000 0.717 182 N CB -1.433 37.026 38.487 -0.048 0.000 1.074 182 N HN 1.830 nan 8.380 nan 0.000 0.555 183 S N -1.962 113.670 115.700 -0.113 0.000 2.672 183 S HA 0.542 5.013 4.470 0.002 0.000 0.271 183 S C -0.291 174.218 174.600 -0.153 0.000 1.171 183 S CA -0.829 57.306 58.200 -0.110 0.000 0.817 183 S CB 1.476 64.614 63.200 -0.104 0.000 1.150 183 S HN 0.131 nan 8.310 nan 0.000 0.478 184 E N 0.168 120.303 120.200 -0.109 0.000 2.585 184 E HA 0.385 4.736 4.350 0.002 0.000 0.206 184 E C -0.759 175.802 176.600 -0.066 0.000 1.007 184 E CA -0.126 56.220 56.400 -0.090 0.000 1.028 184 E CB 0.265 29.984 29.700 0.032 0.000 1.087 184 E HN 0.501 nan 8.360 nan 0.000 0.455 185 I N 1.424 121.900 120.570 -0.156 0.000 2.395 185 I HA 0.127 4.298 4.170 0.002 0.000 0.289 185 I C -0.524 175.439 176.117 -0.258 0.000 1.023 185 I CA -0.248 60.997 61.300 -0.091 0.000 1.350 185 I CB 0.358 38.318 38.000 -0.067 0.000 1.409 185 I HN -0.016 nan 8.210 nan 0.000 0.507 186 Y N 4.515 124.796 120.300 -0.033 0.000 2.393 186 Y HA 0.577 5.128 4.550 0.002 0.000 0.341 186 Y C 0.362 176.264 175.900 0.003 0.000 0.988 186 Y CA -0.196 57.886 58.100 -0.030 0.000 1.078 186 Y CB 2.102 40.547 38.460 -0.026 0.000 1.203 186 Y HN 0.552 nan 8.280 nan 0.000 0.453 187 S N 0.306 116.102 115.700 0.161 0.000 2.880 187 S HA 0.626 5.097 4.470 0.002 0.000 0.308 187 S C -0.032 174.645 174.600 0.128 0.000 1.195 187 S CA -0.169 58.096 58.200 0.108 0.000 0.866 187 S CB 1.118 64.335 63.200 0.029 0.000 1.254 187 S HN 1.398 nan 8.310 nan 0.000 0.571 188 G N 0.847 109.664 108.800 0.028 0.000 2.272 188 G HA2 0.044 4.006 3.960 0.002 0.000 0.280 188 G HA3 0.044 4.006 3.960 0.002 0.000 0.280 188 G C 0.300 175.415 174.900 0.359 0.000 1.067 188 G CA 0.324 45.457 45.100 0.055 0.000 0.902 188 G HN 1.391 nan 8.290 nan 0.000 0.500 189 A N -0.220 122.741 122.820 0.235 0.000 2.587 189 A HA 0.546 4.867 4.320 0.002 0.000 0.235 189 A C 1.602 179.371 177.584 0.309 0.000 1.044 189 A CA 1.688 53.872 52.037 0.246 0.000 0.754 189 A CB 0.226 19.300 19.000 0.124 0.000 0.968 189 A HN 1.831 nan 8.150 nan 0.000 0.509 190 T N -1.624 113.110 114.554 0.299 0.000 3.003 190 T HA 0.047 4.398 4.350 0.002 0.000 0.261 190 T C 1.546 176.355 174.700 0.182 0.000 1.003 190 T CA 0.710 62.986 62.100 0.294 0.000 0.917 190 T CB -0.450 68.537 68.868 0.198 0.000 1.084 190 T HN 1.042 nan 8.240 nan 0.000 0.522 191 S N 2.000 117.787 115.700 0.145 0.000 2.400 191 S HA -0.161 4.310 4.470 0.002 0.000 0.232 191 S C 1.436 176.100 174.600 0.106 0.000 1.025 191 S CA 1.269 59.532 58.200 0.105 0.000 0.993 191 S CB -0.441 62.812 63.200 0.089 0.000 0.808 191 S HN 0.434 nan 8.310 nan 0.000 0.478 192 D N 1.547 122.020 120.400 0.122 0.000 2.259 192 D HA 0.061 4.703 4.640 0.002 0.000 0.216 192 D C 2.499 178.881 176.300 0.136 0.000 0.961 192 D CA 1.403 55.466 54.000 0.105 0.000 0.878 192 D CB -0.407 40.447 40.800 0.090 0.000 1.009 192 D HN 0.602 nan 8.370 nan 0.000 0.490 193 S N 0.995 116.809 115.700 0.190 0.000 2.368 193 S HA -0.103 4.368 4.470 0.002 0.000 0.225 193 S C 2.123 176.888 174.600 0.275 0.000 1.030 193 S CA 0.686 59.033 58.200 0.245 0.000 0.999 193 S CB -0.417 62.987 63.200 0.340 0.000 0.844 193 S HN 0.161 nan 8.310 nan 0.000 0.459 194 I N 2.253 122.961 120.570 0.229 0.000 2.500 194 I HA 0.000 4.171 4.170 0.002 0.000 0.252 194 I C 2.818 179.060 176.117 0.207 0.000 1.142 194 I CA 1.238 62.641 61.300 0.172 0.000 1.451 194 I CB -1.790 36.216 38.000 0.009 0.000 1.093 194 I HN 0.484 nan 8.210 nan 0.000 0.430 195 G N 0.375 109.262 108.800 0.145 0.000 2.408 195 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 195 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 195 G C 1.799 176.758 174.900 0.098 0.000 1.150 195 G CA 0.733 45.897 45.100 0.107 0.000 0.776 195 G HN 0.354 nan 8.290 nan 0.000 0.542 196 C N -0.070 119.299 119.300 0.115 0.000 2.429 196 C HA -0.007 4.454 4.460 0.002 0.000 0.277 196 C C 2.433 177.490 174.990 0.111 0.000 1.262 196 C CA 0.754 59.829 59.018 0.096 0.000 1.733 196 C CB -1.168 26.634 27.740 0.103 0.000 2.010 196 C HN 0.501 nan 8.230 nan 0.000 0.483 197 F N 1.390 121.374 119.950 0.055 0.000 2.095 197 F HA -0.134 4.394 4.527 0.002 0.000 0.298 197 F C 2.058 177.880 175.800 0.037 0.000 1.104 197 F CA 1.638 59.667 58.000 0.048 0.000 1.232 197 F CB -0.562 38.469 39.000 0.051 0.000 0.987 197 F HN 0.116 nan 8.300 nan 0.000 0.475 198 L N 0.007 121.144 121.223 -0.143 0.000 2.046 198 L HA -0.172 4.169 4.340 0.002 0.000 0.208 198 L C 2.850 179.621 176.870 -0.166 0.000 1.077 198 L CA 1.145 55.855 54.840 -0.217 0.000 0.747 198 L CB -1.180 40.881 42.059 0.003 0.000 0.896 198 L HN 0.293 nan 8.230 nan 0.000 0.432 199 A N -0.728 122.055 122.820 -0.063 0.000 1.877 199 A HA -0.223 4.099 4.320 0.002 0.000 0.216 199 A C 2.256 179.819 177.584 -0.035 0.000 1.186 199 A CA 1.362 53.395 52.037 -0.006 0.000 0.620 199 A CB -0.384 18.630 19.000 0.023 0.000 0.822 199 A HN 0.396 nan 8.150 nan 0.000 0.443 200 Q N -0.619 119.128 119.800 -0.089 0.000 2.079 200 Q HA -0.091 4.251 4.340 0.002 0.000 0.200 200 Q C 2.466 178.375 176.000 -0.153 0.000 0.974 200 Q CA 1.511 57.263 55.803 -0.084 0.000 0.840 200 Q CB -0.706 27.997 28.738 -0.059 0.000 0.898 200 Q HN 0.654 nan 8.270 nan 0.000 0.430 201 A N 1.108 123.729 122.820 -0.333 0.000 1.940 201 A HA -0.184 4.137 4.320 0.002 0.000 0.219 201 A C 2.145 179.629 177.584 -0.166 0.000 1.176 201 A CA 1.425 53.259 52.037 -0.338 0.000 0.631 201 A CB -0.656 17.989 19.000 -0.591 0.000 0.814 201 A HN 0.332 nan 8.150 nan 0.000 0.446 202 L N -0.298 120.853 121.223 -0.120 0.000 2.017 202 L HA -0.116 4.225 4.340 0.002 0.000 0.208 202 L C 2.080 178.939 176.870 -0.018 0.000 1.073 202 L CA 1.699 56.512 54.840 -0.045 0.000 0.745 202 L CB -0.385 41.684 42.059 0.015 0.000 0.894 202 L HN 0.316 nan 8.230 nan 0.000 0.432 203 I N -0.963 119.618 120.570 0.018 0.000 2.286 203 I HA -0.208 3.963 4.170 0.002 0.000 0.248 203 I C 2.585 178.705 176.117 0.005 0.000 1.115 203 I CA 1.069 62.393 61.300 0.040 0.000 1.392 203 I CB -1.217 36.828 38.000 0.074 0.000 1.065 203 I HN 0.114 nan 8.210 nan 0.000 0.418 204 V N 0.876 120.779 119.914 -0.018 0.000 2.287 204 V HA -0.271 3.850 4.120 0.002 0.000 0.248 204 V C 2.606 178.697 176.094 -0.005 0.000 1.053 204 V CA 2.077 64.366 62.300 -0.018 0.000 1.027 204 V CB -0.608 31.188 31.823 -0.045 0.000 0.646 204 V HN 0.338 nan 8.190 nan 0.000 0.447 205 E N 0.123 120.304 120.200 -0.030 0.000 2.106 205 E HA -0.154 4.197 4.350 0.002 0.000 0.192 205 E C 2.166 178.759 176.600 -0.012 0.000 0.984 205 E CA 1.729 58.120 56.400 -0.014 0.000 0.806 205 E CB -0.389 29.285 29.700 -0.043 0.000 0.750 205 E HN 0.598 nan 8.360 nan 0.000 0.458 206 T N 0.871 115.395 114.554 -0.049 0.000 2.708 206 T HA -0.125 4.226 4.350 0.002 0.000 0.266 206 T C 1.797 176.458 174.700 -0.066 0.000 1.037 206 T CA 1.462 63.507 62.100 -0.091 0.000 1.146 206 T CB -0.282 68.528 68.868 -0.096 0.000 0.865 206 T HN 0.140 nan 8.240 nan 0.000 0.435 207 L N 0.017 121.229 121.223 -0.018 0.000 2.083 207 L HA -0.120 4.221 4.340 0.002 0.000 0.209 207 L C 2.571 179.450 176.870 0.015 0.000 1.083 207 L CA 1.531 56.369 54.840 -0.004 0.000 0.752 207 L CB -0.627 41.442 42.059 0.016 0.000 0.899 207 L HN 0.335 nan 8.230 nan 0.000 0.433 208 H N 0.466 119.502 119.070 -0.057 0.000 2.352 208 H HA -0.153 4.404 4.556 0.002 0.000 0.299 208 H C 2.134 177.423 175.328 -0.063 0.000 1.097 208 H CA 1.754 57.773 56.048 -0.049 0.000 1.311 208 H CB -0.014 29.719 29.762 -0.047 0.000 1.377 208 H HN 0.161 nan 8.280 nan 0.000 0.504 209 L N -0.481 120.676 121.223 -0.111 0.000 2.109 209 L HA -0.106 4.235 4.340 0.002 0.000 0.207 209 L C 2.470 179.232 176.870 -0.180 0.000 1.086 209 L CA 0.662 55.378 54.840 -0.206 0.000 0.760 209 L CB -0.318 41.570 42.059 -0.285 0.000 0.910 209 L HN 0.293 nan 8.230 nan 0.000 0.437 210 L N -0.886 120.247 121.223 -0.150 0.000 2.056 210 L HA -0.177 4.164 4.340 0.002 0.000 0.207 210 L C 2.497 179.376 176.870 0.015 0.000 1.078 210 L CA 0.805 55.576 54.840 -0.114 0.000 0.749 210 L CB -0.406 41.589 42.059 -0.107 0.000 0.901 210 L HN 0.059 nan 8.230 nan 0.000 0.433 211 V N -0.670 119.223 119.914 -0.036 0.000 2.515 211 V HA -0.263 3.858 4.120 0.002 0.000 0.250 211 V C 2.280 178.346 176.094 -0.048 0.000 1.058 211 V CA 1.482 63.769 62.300 -0.022 0.000 1.064 211 V CB -0.391 31.405 31.823 -0.045 0.000 0.675 211 V HN 0.491 nan 8.190 nan 0.000 0.461 212 Q N -0.777 118.944 119.800 -0.130 0.000 2.436 212 Q HA -0.106 4.235 4.340 0.002 0.000 0.209 212 Q C 1.754 177.739 176.000 -0.025 0.000 0.965 212 Q CA 0.805 56.532 55.803 -0.127 0.000 0.910 212 Q CB 0.085 28.692 28.738 -0.219 0.000 0.980 212 Q HN 0.669 nan 8.270 nan 0.000 0.491 213 Q N -1.435 118.395 119.800 0.049 0.000 2.219 213 Q HA 0.155 4.497 4.340 0.002 0.000 0.209 213 Q C 0.415 176.564 176.000 0.248 0.000 0.854 213 Q CA 0.276 56.170 55.803 0.151 0.000 0.960 213 Q CB 1.317 30.149 28.738 0.155 0.000 1.116 213 Q HN 0.453 nan 8.270 nan 0.000 0.500 214 G N 0.757 109.643 108.800 0.144 0.000 2.136 214 G HA2 -0.262 3.699 3.960 0.002 0.000 0.242 214 G HA3 -0.262 3.699 3.960 0.002 0.000 0.242 214 G C -0.213 174.672 174.900 -0.024 0.000 0.989 214 G CA -0.230 44.888 45.100 0.030 0.000 0.682 214 G HN 0.226 nan 8.290 nan 0.000 0.522 215 F N 0.450 120.379 119.950 -0.035 0.000 2.370 215 F HA 0.598 5.126 4.527 0.002 0.000 0.324 215 F C 1.053 176.837 175.800 -0.027 0.000 1.116 215 F CA -0.624 57.360 58.000 -0.026 0.000 1.123 215 F CB 1.058 40.040 39.000 -0.031 0.000 1.238 215 F HN 0.023 nan 8.300 nan 0.000 0.536 216 E N 2.482 122.770 120.200 0.147 0.000 2.489 216 E HA 0.281 4.633 4.350 0.002 0.000 0.232 216 E C -2.333 174.310 176.600 0.072 0.000 0.990 216 E CA -1.974 54.474 56.400 0.080 0.000 0.768 216 E CB 0.625 30.353 29.700 0.048 0.000 1.270 216 E HN 0.229 nan 8.360 nan 0.000 0.423 217 P HA 0.152 nan 4.420 nan 0.000 0.271 217 P C -2.569 174.672 177.300 -0.097 0.000 1.218 217 P CA -1.467 61.610 63.100 -0.038 0.000 0.780 217 P CB 0.022 31.696 31.700 -0.043 0.000 0.901 218 P HA 0.191 nan 4.420 nan 0.000 0.287 218 P C -1.092 176.004 177.300 -0.340 0.000 1.307 218 P CA -0.106 62.775 63.100 -0.365 0.000 0.777 218 P CB 0.721 31.869 31.700 -0.921 0.000 0.883 219 V N 4.990 124.813 119.914 -0.152 0.000 2.577 219 V HA 0.291 4.412 4.120 0.002 0.000 0.303 219 V C 0.006 176.113 176.094 0.022 0.000 1.042 219 V CA -0.661 61.573 62.300 -0.110 0.000 0.872 219 V CB 1.303 33.125 31.823 -0.001 0.000 0.998 219 V HN 0.308 nan 8.190 nan 0.000 0.423 220 F N 3.287 123.311 119.950 0.124 0.000 2.578 220 F HA 0.274 4.802 4.527 0.002 0.000 0.376 220 F C 0.996 176.877 175.800 0.134 0.000 1.085 220 F CA 0.180 58.265 58.000 0.142 0.000 1.260 220 F CB 0.319 39.345 39.000 0.043 0.000 1.095 220 F HN 0.348 nan 8.300 nan 0.000 0.573 221 K N 1.391 122.008 120.400 0.361 0.000 2.087 221 K HA 0.423 4.744 4.320 0.002 0.000 0.255 221 K C -0.150 176.532 176.600 0.137 0.000 0.988 221 K CA -0.804 55.584 56.287 0.169 0.000 0.915 221 K CB 1.045 33.591 32.500 0.077 0.000 1.043 221 K HN 0.666 nan 8.250 nan 0.000 0.457 222 S N 0.015 115.757 115.700 0.070 0.000 2.545 222 S HA -0.011 4.461 4.470 0.002 0.000 0.275 222 S C 1.148 175.768 174.600 0.033 0.000 1.299 222 S CA -0.566 57.660 58.200 0.043 0.000 1.048 222 S CB 1.387 64.602 63.200 0.026 0.000 0.938 222 S HN 0.696 nan 8.310 nan 0.000 0.496 223 S N 1.558 117.269 115.700 0.017 0.000 2.488 223 S HA -0.233 4.239 4.470 0.002 0.000 0.246 223 S C 1.336 175.942 174.600 0.009 0.000 0.992 223 S CA 1.156 59.362 58.200 0.009 0.000 0.963 223 S CB -0.848 62.345 63.200 -0.012 0.000 0.754 223 S HN 0.905 nan 8.310 nan 0.000 0.519 224 N N 1.634 120.339 118.700 0.008 0.000 2.388 224 N HA 0.017 4.759 4.740 0.002 0.000 0.176 224 N C 0.830 176.342 175.510 0.005 0.000 1.062 224 N CA 0.675 53.727 53.050 0.004 0.000 0.895 224 N CB -0.507 37.981 38.487 0.001 0.000 1.018 224 N HN 0.545 nan 8.380 nan 0.000 0.456 225 V N -0.353 119.565 119.914 0.007 0.000 3.003 225 V HA 0.424 4.545 4.120 0.002 0.000 0.305 225 V C 0.298 176.393 176.094 0.002 0.000 1.078 225 V CA -0.382 61.916 62.300 -0.002 0.000 1.083 225 V CB -0.055 31.759 31.823 -0.015 0.000 1.039 225 V HN 0.256 nan 8.190 nan 0.000 0.481 226 D N 2.049 122.445 120.400 -0.007 0.000 2.363 226 D HA 0.464 5.105 4.640 0.002 0.000 0.263 226 D C 1.268 177.571 176.300 0.005 0.000 1.258 226 D CA 0.316 54.315 54.000 -0.001 0.000 0.907 226 D CB -0.085 40.711 40.800 -0.007 0.000 1.107 226 D HN 2.464 nan 8.370 nan 0.000 0.495 227 G N 0.654 109.470 108.800 0.026 0.000 2.248 227 G HA2 0.112 4.073 3.960 0.002 0.000 0.263 227 G HA3 0.112 4.073 3.960 0.002 0.000 0.263 227 G C 1.176 176.132 174.900 0.093 0.000 1.082 227 G CA 0.818 45.950 45.100 0.053 0.000 0.863 227 G HN 1.667 nan 8.290 nan 0.000 0.495 228 A N 0.107 122.979 122.820 0.087 0.000 1.841 228 A HA 0.118 4.439 4.320 0.002 0.000 0.214 228 A C 2.093 179.795 177.584 0.196 0.000 1.195 228 A CA 2.303 54.421 52.037 0.134 0.000 0.611 228 A CB -0.334 18.719 19.000 0.087 0.000 0.835 228 A HN 0.440 nan 8.150 nan 0.000 0.443 229 D N 0.160 120.635 120.400 0.125 0.000 2.144 229 D HA -0.032 4.609 4.640 0.002 0.000 0.200 229 D C 2.156 178.527 176.300 0.119 0.000 0.978 229 D CA 1.562 55.626 54.000 0.107 0.000 0.833 229 D CB -0.865 39.969 40.800 0.057 0.000 0.961 229 D HN 0.358 nan 8.370 nan 0.000 0.470 230 L N 0.149 121.444 121.223 0.120 0.000 2.012 230 L HA -0.156 4.186 4.340 0.002 0.000 0.210 230 L C 2.606 179.562 176.870 0.144 0.000 1.073 230 L CA 2.092 56.999 54.840 0.113 0.000 0.748 230 L CB -2.047 40.074 42.059 0.104 0.000 0.891 230 L HN 0.190 nan 8.230 nan 0.000 0.431 231 Y N 0.566 120.909 120.300 0.071 0.000 2.242 231 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 231 Y C 2.537 178.509 175.900 0.120 0.000 1.137 231 Y CA 2.092 60.238 58.100 0.077 0.000 1.181 231 Y CB -0.031 38.464 38.460 0.059 0.000 0.989 231 Y HN 0.476 nan 8.280 nan 0.000 0.527 232 N N -0.028 118.771 118.700 0.164 0.000 2.415 232 N HA -0.079 4.662 4.740 0.002 0.000 0.176 232 N C 0.960 176.602 175.510 0.221 0.000 1.042 232 N CA 1.154 54.340 53.050 0.227 0.000 0.902 232 N CB -0.114 38.546 38.487 0.288 0.000 0.986 232 N HN 0.407 nan 8.380 nan 0.000 0.447 233 D N 0.375 120.866 120.400 0.152 0.000 2.240 233 D HA 0.011 4.653 4.640 0.002 0.000 0.206 233 D C 2.136 178.523 176.300 0.145 0.000 0.963 233 D CA 0.910 55.026 54.000 0.193 0.000 0.863 233 D CB 0.001 40.884 40.800 0.138 0.000 0.973 233 D HN 0.315 nan 8.370 nan 0.000 0.501 234 K N 1.422 121.847 120.400 0.043 0.000 2.032 234 K HA -0.104 4.217 4.320 0.002 0.000 0.209 234 K C 2.135 178.717 176.600 -0.030 0.000 1.048 234 K CA 1.631 57.907 56.287 -0.020 0.000 0.927 234 K CB -1.436 31.028 32.500 -0.060 0.000 0.712 234 K HN 0.480 nan 8.250 nan 0.000 0.441 235 I N -3.091 117.433 120.570 -0.077 0.000 2.353 235 I HA 0.028 4.199 4.170 0.002 0.000 0.248 235 I C 2.518 178.755 176.117 0.200 0.000 1.119 235 I CA 1.353 62.658 61.300 0.009 0.000 1.417 235 I CB -0.383 37.397 38.000 -0.367 0.000 1.078 235 I HN 0.177 nan 8.210 nan 0.000 0.421 236 F N 3.347 123.397 119.950 0.166 0.000 2.134 236 F HA -0.161 4.367 4.527 0.002 0.000 0.299 236 F C 2.156 178.049 175.800 0.154 0.000 1.097 236 F CA 1.656 59.795 58.000 0.232 0.000 1.264 236 F CB -0.738 38.367 39.000 0.175 0.000 1.001 236 F HN 0.063 nan 8.300 nan 0.000 0.479 237 N N 0.468 119.023 118.700 -0.241 0.000 2.270 237 N HA -0.148 4.593 4.740 0.002 0.000 0.181 237 N C 1.849 177.194 175.510 -0.275 0.000 1.016 237 N CA 1.337 54.169 53.050 -0.364 0.000 0.870 237 N CB -0.363 38.041 38.487 -0.138 0.000 0.979 237 N HN 0.603 nan 8.380 nan 0.000 0.431 238 E N -1.351 118.717 120.200 -0.220 0.000 2.318 238 E HA -0.037 4.314 4.350 0.002 0.000 0.193 238 E C 0.597 176.909 176.600 -0.479 0.000 0.998 238 E CA 0.630 56.797 56.400 -0.389 0.000 0.859 238 E CB 0.260 29.626 29.700 -0.558 0.000 0.812 238 E HN 0.307 nan 8.360 nan 0.000 0.492 239 Y N -1.198 119.051 120.300 -0.085 0.000 2.652 239 Y HA 0.229 4.780 4.550 0.002 0.000 0.274 239 Y C 0.301 176.230 175.900 0.050 0.000 1.148 239 Y CA -0.328 57.757 58.100 -0.024 0.000 1.219 239 Y CB 0.886 39.319 38.460 -0.046 0.000 1.337 239 Y HN -0.240 nan 8.280 nan 0.000 0.490 240 V N 3.431 123.497 119.914 0.253 0.000 2.446 240 V HA 0.049 4.170 4.120 0.002 0.000 0.276 240 V C 0.002 176.327 176.094 0.386 0.000 1.030 240 V CA -0.118 62.417 62.300 0.391 0.000 1.033 240 V CB 0.394 32.623 31.823 0.676 0.000 0.993 240 V HN 0.122 nan 8.190 nan 0.000 0.477 241 K N 6.247 126.888 120.400 0.402 0.000 2.221 241 K HA 0.578 4.899 4.320 0.002 0.000 0.258 241 K C -0.798 176.135 176.600 0.556 0.000 0.944 241 K CA -0.765 55.746 56.287 0.373 0.000 0.823 241 K CB 1.538 34.162 32.500 0.207 0.000 1.113 241 K HN 0.723 nan 8.250 nan 0.000 0.431 242 W N 0.000 121.465 121.300 0.275 0.000 2.388 242 W HA 0.000 4.661 4.660 0.002 0.000 0.303 242 W CA 0.000 57.529 57.345 0.307 0.000 1.226 242 W CB 0.000 29.676 29.460 0.360 0.000 1.126 242 W HN 0.000 nan 8.180 nan 0.000 0.535