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 2hmc_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXTASIF SGVIPALXTP CRQDRTPDFD ALVRKGKELI ADGXSAVVYC DATA SEQUENCE GSXGDWPLLT DEQRXEGVER LVKAGIPVIV GTGAVNTASA VAHAVHAQKV DATA SEQUENCE GAKGLXVIPR VLSRGSVIAA QKAHFKAILS AAPEIPAVIY NSPYYGFATR DATA SEQUENCE ADLFFALRAE HKNLVGFKEF GGPADXRYAA ENITSRDDEV TLXIGVDTAV DATA SEQUENCE VHGFVNCGAT GAITGIGNVL PKEVIHLCKL SQAAAKGDAD ARARALELEQ DATA SEQUENCE ALAVLSSFDE GPDLVLYFKY XXVLKGDKEY TLHFNETDAL TDSQRGYVEA DATA SEQUENCE QFKLFNSWYA DWSK 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.980 175.900 0.134 0.000 1.272 -3 Y CA 0.000 58.171 58.100 0.119 0.000 1.940 -3 Y CB 0.000 38.512 38.460 0.086 0.000 1.050 -2 F N 3.376 123.143 119.950 -0.305 0.000 2.087 -2 F HA -0.249 4.282 4.527 0.005 0.000 0.299 -2 F C 1.768 177.361 175.800 -0.345 0.000 1.100 -2 F CA 2.649 60.492 58.000 -0.261 0.000 1.226 -2 F CB 0.190 39.083 39.000 -0.178 0.000 0.983 -2 F HN 0.738 nan 8.300 nan 0.000 0.479 -1 Q N 0.489 119.908 119.800 -0.635 0.000 2.472 -1 Q HA 0.195 4.538 4.340 0.006 0.000 0.208 -1 Q C 1.156 177.026 176.000 -0.216 0.000 0.958 -1 Q CA 0.288 55.824 55.803 -0.445 0.000 0.932 -1 Q CB -0.304 28.252 28.738 -0.304 0.000 1.007 -1 Q HN 0.587 nan 8.270 nan 0.000 0.508 3 A N 2.012 124.893 122.820 0.102 0.000 2.498 3 A HA 0.565 4.889 4.320 0.006 0.000 0.239 3 A C 0.871 178.526 177.584 0.117 0.000 1.068 3 A CA 0.063 52.164 52.037 0.107 0.000 0.766 3 A CB 0.126 19.165 19.000 0.065 0.000 1.003 3 A HN 0.889 nan 8.150 nan 0.000 0.497 4 S N 1.084 116.884 115.700 0.167 0.000 2.537 4 S HA 0.085 4.559 4.470 0.006 0.000 0.286 4 S C 1.188 175.785 174.600 -0.006 0.000 1.299 4 S CA -0.246 58.040 58.200 0.142 0.000 1.067 4 S CB -0.158 63.200 63.200 0.263 0.000 0.864 4 S HN 0.828 nan 8.310 nan 0.000 0.494 5 I N 4.980 125.428 120.570 -0.204 0.000 2.657 5 I HA -0.002 4.171 4.170 0.006 0.000 0.261 5 I C 0.522 176.410 176.117 -0.382 0.000 1.212 5 I CA 1.476 62.552 61.300 -0.374 0.000 1.453 5 I CB -0.282 37.379 38.000 -0.565 0.000 1.092 5 I HN 0.701 nan 8.210 nan 0.000 0.452 6 F N -0.436 119.574 119.950 0.100 0.000 2.641 6 F HA 0.344 4.875 4.527 0.006 0.000 0.302 6 F C 1.129 176.990 175.800 0.101 0.000 1.098 6 F CA -0.342 57.713 58.000 0.091 0.000 1.318 6 F CB -0.749 38.304 39.000 0.088 0.000 1.035 6 F HN -0.185 nan 8.300 nan 0.000 0.551 7 S N -0.171 115.651 115.700 0.204 0.000 2.509 7 S HA 0.742 5.215 4.470 0.006 0.000 0.297 7 S C 0.482 175.179 174.600 0.162 0.000 1.118 7 S CA -0.134 58.177 58.200 0.186 0.000 1.074 7 S CB 1.427 64.722 63.200 0.158 0.000 1.038 7 S HN 0.633 nan 8.310 nan 0.000 0.498 8 G N 0.918 109.836 108.800 0.196 0.000 2.548 8 G HA2 -0.118 3.845 3.960 0.006 0.000 0.208 8 G HA3 -0.118 3.845 3.960 0.006 0.000 0.208 8 G C -1.246 173.775 174.900 0.201 0.000 1.308 8 G CA -0.527 44.678 45.100 0.175 0.000 0.924 8 G HN 0.964 nan 8.290 nan 0.000 0.540 9 V N 0.560 120.566 119.914 0.153 0.000 2.384 9 V HA 0.688 4.811 4.120 0.006 0.000 0.287 9 V C 0.352 176.513 176.094 0.111 0.000 1.020 9 V CA -0.380 62.009 62.300 0.148 0.000 0.850 9 V CB 1.314 33.211 31.823 0.123 0.000 0.987 9 V HN 0.680 nan 8.190 nan 0.000 0.436 10 I N 7.330 127.966 120.570 0.111 0.000 2.448 10 I HA 0.371 4.545 4.170 0.006 0.000 0.281 10 I C -2.471 173.695 176.117 0.083 0.000 1.027 10 I CA -1.904 59.455 61.300 0.098 0.000 1.111 10 I CB 2.711 40.782 38.000 0.120 0.000 1.236 10 I HN 0.428 nan 8.210 nan 0.000 0.452 11 P HA 0.150 nan 4.420 nan 0.000 0.276 11 P C -0.549 176.802 177.300 0.085 0.000 1.230 11 P CA -0.321 62.812 63.100 0.055 0.000 0.776 11 P CB 1.298 33.021 31.700 0.039 0.000 0.888 12 A N 5.291 128.161 122.820 0.084 0.000 2.376 12 A HA 0.334 4.658 4.320 0.006 0.000 0.298 12 A C 0.676 178.353 177.584 0.155 0.000 1.271 12 A CA -0.472 51.637 52.037 0.121 0.000 0.926 12 A CB -0.761 18.307 19.000 0.112 0.000 1.141 12 A HN 0.510 nan 8.150 nan 0.000 0.539 16 P HA 0.373 nan 4.420 nan 0.000 0.271 16 P C -0.427 176.707 177.300 -0.277 0.000 1.216 16 P CA -0.494 62.392 63.100 -0.357 0.000 0.776 16 P CB 0.483 31.866 31.700 -0.528 0.000 0.881 17 C N 5.111 124.125 119.300 -0.478 0.000 2.322 17 C HA 0.447 4.911 4.460 0.006 0.000 0.324 17 C C 0.632 175.407 174.990 -0.358 0.000 1.284 17 C CA -0.614 58.047 59.018 -0.594 0.000 1.606 17 C CB -0.084 26.959 27.740 -1.162 0.000 2.251 17 C HN 0.580 nan 8.230 nan 0.000 0.502 18 R N 2.612 122.976 120.500 -0.226 0.000 2.652 18 R HA 0.146 4.489 4.340 0.006 0.000 0.271 18 R C 1.112 177.328 176.300 -0.140 0.000 1.129 18 R CA -0.294 55.711 56.100 -0.159 0.000 1.200 18 R CB 0.294 30.531 30.300 -0.104 0.000 1.146 18 R HN 0.780 nan 8.270 nan 0.000 0.581 19 Q N 1.231 120.971 119.800 -0.101 0.000 2.181 19 Q HA -0.175 4.169 4.340 0.006 0.000 0.205 19 Q C 0.936 176.902 176.000 -0.058 0.000 0.980 19 Q CA 2.082 57.838 55.803 -0.078 0.000 0.862 19 Q CB -0.135 28.569 28.738 -0.057 0.000 0.905 19 Q HN 0.626 nan 8.270 nan 0.000 0.429 20 D N -1.008 119.365 120.400 -0.046 0.000 2.336 20 D HA -0.099 4.544 4.640 0.006 0.000 0.229 20 D C -0.185 176.112 176.300 -0.005 0.000 1.061 20 D CA 0.151 54.138 54.000 -0.022 0.000 0.875 20 D CB 0.036 40.829 40.800 -0.013 0.000 0.904 20 D HN 0.142 nan 8.370 nan 0.000 0.525 21 R N -0.483 120.000 120.500 -0.028 0.000 3.875 21 R HA -0.145 4.198 4.340 0.006 0.000 0.321 21 R C 0.188 176.586 176.300 0.164 0.000 1.196 21 R CA 1.237 57.345 56.100 0.014 0.000 0.868 21 R CB -3.463 26.874 30.300 0.062 0.000 1.333 21 R HN 0.599 nan 8.270 nan 0.000 0.522 22 T N -1.906 112.701 114.554 0.087 0.000 2.934 22 T HA 0.658 5.011 4.350 0.006 0.000 0.283 22 T C -2.593 172.158 174.700 0.085 0.000 1.005 22 T CA -2.127 60.034 62.100 0.102 0.000 1.041 22 T CB 2.762 71.641 68.868 0.018 0.000 1.042 22 T HN -0.181 nan 8.240 nan 0.000 0.505 23 P HA 0.256 nan 4.420 nan 0.000 0.275 23 P C -0.794 176.215 177.300 -0.485 0.000 1.227 23 P CA -0.199 62.763 63.100 -0.229 0.000 0.781 23 P CB 0.320 31.606 31.700 -0.690 0.000 0.906 24 D N 2.537 122.743 120.400 -0.324 0.000 2.456 24 D HA 0.132 4.776 4.640 0.006 0.000 0.219 24 D C 0.252 176.447 176.300 -0.175 0.000 1.126 24 D CA -0.308 53.547 54.000 -0.241 0.000 0.890 24 D CB -0.110 40.586 40.800 -0.173 0.000 1.025 24 D HN 0.101 nan 8.370 nan 0.000 0.511 25 F N 1.287 121.241 119.950 0.005 0.000 2.293 25 F HA -0.046 4.483 4.527 0.003 0.000 0.297 25 F C 2.045 177.829 175.800 -0.026 0.000 1.089 25 F CA 0.290 58.281 58.000 -0.016 0.000 1.377 25 F CB -0.077 38.920 39.000 -0.004 0.000 1.051 25 F HN 0.316 nan 8.300 nan 0.000 0.511 26 D N 0.372 120.857 120.400 0.141 0.000 2.104 26 D HA -0.180 4.464 4.640 0.006 0.000 0.194 26 D C 2.391 178.720 176.300 0.048 0.000 0.994 26 D CA 1.595 55.640 54.000 0.075 0.000 0.830 26 D CB -0.523 40.306 40.800 0.047 0.000 0.959 26 D HN 0.261 nan 8.370 nan 0.000 0.452 27 A N 0.879 123.710 122.820 0.019 0.000 1.933 27 A HA -0.130 4.193 4.320 0.006 0.000 0.218 27 A C 2.196 179.806 177.584 0.043 0.000 1.175 27 A CA 0.868 52.907 52.037 0.005 0.000 0.628 27 A CB -0.612 18.340 19.000 -0.080 0.000 0.814 27 A HN 0.213 nan 8.150 nan 0.000 0.444 28 L N -0.214 121.039 121.223 0.050 0.000 2.017 28 L HA -0.094 4.249 4.340 0.006 0.000 0.208 28 L C 2.382 179.272 176.870 0.035 0.000 1.073 28 L CA 1.891 56.764 54.840 0.055 0.000 0.745 28 L CB -0.517 41.568 42.059 0.043 0.000 0.894 28 L HN 0.136 nan 8.230 nan 0.000 0.432 29 V N 0.305 120.239 119.914 0.034 0.000 2.343 29 V HA -0.306 3.817 4.120 0.006 0.000 0.247 29 V C 2.811 178.924 176.094 0.032 0.000 1.051 29 V CA 2.177 64.488 62.300 0.019 0.000 1.036 29 V CB -0.787 31.049 31.823 0.022 0.000 0.654 29 V HN 0.583 nan 8.190 nan 0.000 0.451 30 R N 0.410 120.936 120.500 0.043 0.000 2.081 30 R HA -0.248 4.095 4.340 0.006 0.000 0.235 30 R C 2.324 178.658 176.300 0.058 0.000 1.131 30 R CA 2.203 58.331 56.100 0.047 0.000 0.960 30 R CB -0.253 30.076 30.300 0.048 0.000 0.856 30 R HN 0.380 nan 8.270 nan 0.000 0.436 31 K N -0.178 120.271 120.400 0.081 0.000 2.057 31 K HA -0.030 4.293 4.320 0.006 0.000 0.206 31 K C 1.922 178.560 176.600 0.064 0.000 1.050 31 K CA 1.706 58.049 56.287 0.094 0.000 0.935 31 K CB -0.694 31.902 32.500 0.160 0.000 0.715 31 K HN 0.361 nan 8.250 nan 0.000 0.439 32 G N 1.055 109.887 108.800 0.053 0.000 2.459 32 G HA2 -0.291 3.673 3.960 0.006 0.000 0.217 32 G HA3 -0.291 3.673 3.960 0.006 0.000 0.217 32 G C 1.335 176.255 174.900 0.034 0.000 1.183 32 G CA 1.010 46.133 45.100 0.038 0.000 0.776 32 G HN 0.278 nan 8.290 nan 0.000 0.552 33 K N 0.186 120.605 120.400 0.030 0.000 2.063 33 K HA -0.124 4.199 4.320 0.006 0.000 0.208 33 K C 2.381 178.999 176.600 0.029 0.000 1.048 33 K CA 1.305 57.608 56.287 0.027 0.000 0.928 33 K CB -0.235 32.279 32.500 0.024 0.000 0.713 33 K HN 0.490 nan 8.250 nan 0.000 0.442 34 E N 1.016 121.237 120.200 0.034 0.000 2.085 34 E HA -0.186 4.167 4.350 0.006 0.000 0.194 34 E C 2.060 178.679 176.600 0.032 0.000 0.994 34 E CA 0.900 57.320 56.400 0.034 0.000 0.801 34 E CB 0.041 29.765 29.700 0.039 0.000 0.743 34 E HN 0.226 nan 8.360 nan 0.000 0.453 35 L N 0.567 121.810 121.223 0.033 0.000 2.109 35 L HA -0.152 4.192 4.340 0.006 0.000 0.207 35 L C 2.442 179.332 176.870 0.033 0.000 1.086 35 L CA 0.227 55.086 54.840 0.032 0.000 0.760 35 L CB -0.252 41.826 42.059 0.033 0.000 0.910 35 L HN 0.236 nan 8.230 nan 0.000 0.437 36 I N 0.545 121.135 120.570 0.033 0.000 2.163 36 I HA -0.284 3.890 4.170 0.006 0.000 0.243 36 I C 2.833 178.967 176.117 0.029 0.000 1.085 36 I CA 1.740 63.059 61.300 0.031 0.000 1.347 36 I CB -1.513 36.503 38.000 0.027 0.000 1.044 36 I HN 0.187 nan 8.210 nan 0.000 0.408 37 A N 0.336 123.172 122.820 0.027 0.000 2.024 37 A HA -0.204 4.119 4.320 0.006 0.000 0.220 37 A C 1.795 179.395 177.584 0.027 0.000 1.164 37 A CA 1.746 53.798 52.037 0.025 0.000 0.643 37 A CB -0.587 18.427 19.000 0.024 0.000 0.806 37 A HN 0.393 nan 8.150 nan 0.000 0.451 38 D N -0.789 119.629 120.400 0.029 0.000 2.363 38 D HA 0.326 4.970 4.640 0.006 0.000 0.220 38 D C 1.124 177.445 176.300 0.035 0.000 0.994 38 D CA 1.350 55.369 54.000 0.032 0.000 0.890 38 D CB 0.070 40.890 40.800 0.032 0.000 0.906 38 D HN 0.653 nan 8.370 nan 0.000 0.530 42 A N 0.996 123.844 122.820 0.048 0.000 2.536 42 A HA 0.855 5.178 4.320 0.006 0.000 0.293 42 A C -1.501 176.119 177.584 0.061 0.000 1.119 42 A CA -0.179 51.883 52.037 0.041 0.000 0.654 42 A CB 0.808 19.823 19.000 0.026 0.000 1.291 42 A HN 1.021 nan 8.150 nan 0.000 0.439 43 V N -2.276 117.679 119.914 0.068 0.000 3.001 43 V HA 0.913 5.037 4.120 0.006 0.000 0.314 43 V C -0.831 175.332 176.094 0.116 0.000 1.099 43 V CA -0.823 61.533 62.300 0.093 0.000 0.989 43 V CB 1.480 33.359 31.823 0.093 0.000 1.040 43 V HN 0.986 nan 8.190 nan 0.000 0.434 44 V N 3.036 123.033 119.914 0.138 0.000 2.435 44 V HA 0.644 4.767 4.120 0.006 0.000 0.290 44 V C -0.980 175.250 176.094 0.226 0.000 1.030 44 V CA -0.286 62.101 62.300 0.144 0.000 0.881 44 V CB 1.236 33.118 31.823 0.099 0.000 0.983 44 V HN 0.964 nan 8.190 nan 0.000 0.445 45 Y N 3.939 124.269 120.300 0.050 0.000 2.482 45 Y HA 0.519 5.074 4.550 0.008 0.000 0.334 45 Y C -0.649 175.260 175.900 0.015 0.000 1.091 45 Y CA -0.870 57.265 58.100 0.058 0.000 1.027 45 Y CB 1.724 40.232 38.460 0.079 0.000 1.306 45 Y HN 0.703 nan 8.280 nan 0.000 0.446 46 C N 5.797 124.772 119.300 -0.541 0.000 2.251 46 C HA 0.914 5.378 4.460 0.006 0.000 0.323 46 C C 0.635 175.426 174.990 -0.331 0.000 1.241 46 C CA 0.415 58.878 59.018 -0.924 0.000 1.601 46 C CB -1.192 25.832 27.740 -1.194 0.000 2.251 46 C HN 1.041 nan 8.230 nan 0.000 0.488 47 G N 4.150 112.884 108.800 -0.111 0.000 2.702 47 G HA2 0.520 4.483 3.960 0.006 0.000 0.254 47 G HA3 0.520 4.483 3.960 0.006 0.000 0.254 47 G C 0.092 175.154 174.900 0.269 0.000 1.380 47 G CA -0.205 44.928 45.100 0.056 0.000 1.042 47 G HN 0.790 nan 8.290 nan 0.000 0.557 51 D N 0.120 120.612 120.400 0.154 0.000 2.800 51 D HA -0.175 4.468 4.640 0.006 0.000 0.232 51 D C 1.682 177.947 176.300 -0.058 0.000 1.137 51 D CA 1.007 55.041 54.000 0.056 0.000 0.718 51 D CB -1.432 39.478 40.800 0.184 0.000 1.084 51 D HN 0.793 nan 8.370 nan 0.000 0.432 52 W N -0.373 120.875 121.300 -0.087 0.000 2.305 52 W HA -0.147 4.516 4.660 0.005 0.000 0.308 52 W C -1.475 174.986 176.519 -0.097 0.000 1.226 52 W CA 1.647 58.909 57.345 -0.139 0.000 1.253 52 W CB -2.056 27.302 29.460 -0.170 0.000 1.146 52 W HN 0.201 nan 8.180 nan 0.000 0.507 53 P HA -0.144 nan 4.420 nan 0.000 0.222 53 P C 1.731 178.870 177.300 -0.268 0.000 1.147 53 P CA 1.771 64.419 63.100 -0.754 0.000 0.790 53 P CB -0.442 30.703 31.700 -0.924 0.000 0.780 54 L N -2.635 118.454 121.223 -0.223 0.000 2.592 54 L HA 0.163 4.506 4.340 0.006 0.000 0.227 54 L C 0.914 177.656 176.870 -0.213 0.000 1.127 54 L CA 0.074 54.810 54.840 -0.174 0.000 0.884 54 L CB -0.269 41.718 42.059 -0.120 0.000 1.065 54 L HN -0.048 nan 8.230 nan 0.000 0.457 55 L N -0.220 120.905 121.223 -0.164 0.000 2.333 55 L HA 0.414 4.757 4.340 0.006 0.000 0.269 55 L C 0.535 177.414 176.870 0.014 0.000 1.010 55 L CA -0.660 54.098 54.840 -0.137 0.000 0.818 55 L CB 2.161 44.135 42.059 -0.142 0.000 1.306 55 L HN 0.036 nan 8.230 nan 0.000 0.430 56 T N -3.481 111.091 114.554 0.030 0.000 2.813 56 T HA 0.061 4.414 4.350 0.006 0.000 0.297 56 T C 0.661 175.428 174.700 0.111 0.000 1.036 56 T CA -0.626 61.515 62.100 0.069 0.000 1.044 56 T CB 0.974 69.872 68.868 0.050 0.000 0.993 56 T HN 0.493 nan 8.240 nan 0.000 0.535 57 D N 0.747 121.219 120.400 0.119 0.000 2.149 57 D HA -0.074 4.569 4.640 0.006 0.000 0.198 57 D C 1.974 178.330 176.300 0.093 0.000 0.990 57 D CA 1.318 55.417 54.000 0.165 0.000 0.839 57 D CB -0.145 40.644 40.800 -0.017 0.000 0.948 57 D HN 0.717 nan 8.370 nan 0.000 0.460 58 E N 0.589 120.808 120.200 0.031 0.000 2.072 58 E HA -0.121 4.232 4.350 0.006 0.000 0.191 58 E C 2.167 178.795 176.600 0.047 0.000 0.985 58 E CA 0.705 57.105 56.400 -0.001 0.000 0.801 58 E CB -0.171 29.533 29.700 0.006 0.000 0.750 58 E HN 0.361 nan 8.360 nan 0.000 0.452 59 Q N 0.364 120.237 119.800 0.122 0.000 2.061 59 Q HA -0.103 4.241 4.340 0.006 0.000 0.204 59 Q C 0.809 176.982 176.000 0.288 0.000 0.984 59 Q CA 1.028 56.988 55.803 0.262 0.000 0.846 59 Q CB -0.083 28.794 28.738 0.232 0.000 0.902 59 Q HN 0.145 nan 8.270 nan 0.000 0.421 63 G N 1.760 110.125 108.800 -0.725 0.000 2.529 63 G HA2 -0.303 3.660 3.960 0.006 0.000 0.219 63 G HA3 -0.303 3.660 3.960 0.006 0.000 0.219 63 G C 1.482 176.280 174.900 -0.170 0.000 1.177 63 G CA 1.672 46.475 45.100 -0.495 0.000 0.773 63 G HN 0.191 nan 8.290 nan 0.000 0.573 64 V N 0.545 120.530 119.914 0.117 0.000 2.287 64 V HA -0.212 3.911 4.120 0.006 0.000 0.248 64 V C 2.713 178.854 176.094 0.078 0.000 1.053 64 V CA 2.334 64.741 62.300 0.178 0.000 1.027 64 V CB -0.474 31.519 31.823 0.284 0.000 0.646 64 V HN 0.463 nan 8.190 nan 0.000 0.447 65 E N -0.421 119.832 120.200 0.088 0.000 2.085 65 E HA -0.238 4.116 4.350 0.006 0.000 0.194 65 E C 2.552 179.130 176.600 -0.037 0.000 0.994 65 E CA 1.154 57.577 56.400 0.038 0.000 0.801 65 E CB -0.072 29.663 29.700 0.059 0.000 0.743 65 E HN 0.408 nan 8.360 nan 0.000 0.453 66 R N 0.287 120.722 120.500 -0.108 0.000 2.073 66 R HA -0.111 4.233 4.340 0.006 0.000 0.234 66 R C 2.572 178.835 176.300 -0.062 0.000 1.134 66 R CA 0.768 56.808 56.100 -0.100 0.000 0.952 66 R CB -0.925 29.281 30.300 -0.156 0.000 0.850 66 R HN 0.266 nan 8.270 nan 0.000 0.433 67 L N 0.301 121.480 121.223 -0.074 0.000 2.042 67 L HA -0.169 4.174 4.340 0.006 0.000 0.210 67 L C 2.533 179.393 176.870 -0.017 0.000 1.076 67 L CA 1.040 55.853 54.840 -0.045 0.000 0.749 67 L CB -0.530 41.496 42.059 -0.055 0.000 0.893 67 L HN -0.049 nan 8.230 nan 0.000 0.432 68 V N -0.396 119.512 119.914 -0.010 0.000 2.307 68 V HA -0.260 3.864 4.120 0.006 0.000 0.245 68 V C 2.481 178.567 176.094 -0.014 0.000 1.045 68 V CA 1.619 63.914 62.300 -0.008 0.000 1.024 68 V CB -0.400 31.417 31.823 -0.010 0.000 0.651 68 V HN 0.323 nan 8.190 nan 0.000 0.449 69 K N 0.510 120.900 120.400 -0.017 0.000 2.160 69 K HA -0.131 4.193 4.320 0.006 0.000 0.206 69 K C 1.934 178.528 176.600 -0.010 0.000 1.047 69 K CA 1.542 57.819 56.287 -0.015 0.000 0.930 69 K CB -0.447 32.043 32.500 -0.017 0.000 0.720 69 K HN 0.498 nan 8.250 nan 0.000 0.450 70 A N -0.834 121.980 122.820 -0.009 0.000 2.238 70 A HA 0.239 4.562 4.320 0.006 0.000 0.208 70 A C 1.362 178.945 177.584 -0.001 0.000 1.177 70 A CA 0.860 52.895 52.037 -0.003 0.000 0.804 70 A CB -0.325 18.674 19.000 -0.002 0.000 0.823 70 A HN 0.407 nan 8.150 nan 0.000 0.482 71 G N -1.057 107.741 108.800 -0.003 0.000 2.175 71 G HA2 -0.205 3.759 3.960 0.006 0.000 0.244 71 G HA3 -0.205 3.759 3.960 0.006 0.000 0.244 71 G C 0.099 175.000 174.900 0.002 0.000 0.982 71 G CA 0.110 45.209 45.100 -0.001 0.000 0.641 71 G HN 0.449 nan 8.290 nan 0.000 0.527 72 I N 2.263 122.835 120.570 0.003 0.000 2.416 72 I HA 0.290 4.464 4.170 0.006 0.000 0.288 72 I C -1.895 174.227 176.117 0.008 0.000 1.051 72 I CA -2.113 59.192 61.300 0.009 0.000 1.375 72 I CB 1.138 39.145 38.000 0.012 0.000 1.407 72 I HN -0.132 nan 8.210 nan 0.000 0.516 73 P HA 0.125 nan 4.420 nan 0.000 0.271 73 P C -0.890 176.418 177.300 0.013 0.000 1.233 73 P CA -0.042 63.058 63.100 -0.000 0.000 0.764 73 P CB 0.615 32.310 31.700 -0.009 0.000 0.825 74 V N 5.779 125.703 119.914 0.017 0.000 2.495 74 V HA 0.383 4.507 4.120 0.006 0.000 0.298 74 V C 0.342 176.463 176.094 0.045 0.000 1.031 74 V CA -0.588 61.741 62.300 0.049 0.000 0.871 74 V CB 1.737 33.600 31.823 0.067 0.000 0.988 74 V HN 0.385 nan 8.190 nan 0.000 0.432 75 I N 4.545 125.159 120.570 0.074 0.000 2.321 75 I HA 0.341 4.515 4.170 0.006 0.000 0.291 75 I C -0.208 175.968 176.117 0.100 0.000 0.998 75 I CA -0.580 60.779 61.300 0.099 0.000 1.227 75 I CB 1.757 39.856 38.000 0.164 0.000 1.368 75 I HN 0.290 nan 8.210 nan 0.000 0.466 76 V N 5.889 125.852 119.914 0.081 0.000 2.461 76 V HA 0.336 4.459 4.120 0.006 0.000 0.275 76 V C 0.901 176.981 176.094 -0.024 0.000 1.047 76 V CA -0.423 61.906 62.300 0.048 0.000 0.955 76 V CB 1.159 33.023 31.823 0.068 0.000 0.988 76 V HN 0.887 nan 8.190 nan 0.000 0.471 77 G N 2.524 111.260 108.800 -0.106 0.000 2.370 77 G HA2 0.426 4.389 3.960 0.006 0.000 0.272 77 G HA3 0.426 4.389 3.960 0.006 0.000 0.272 77 G C 0.709 175.416 174.900 -0.321 0.000 1.208 77 G CA 0.273 45.251 45.100 -0.202 0.000 0.856 77 G HN 0.853 nan 8.290 nan 0.000 0.500 78 T N -0.133 114.254 114.554 -0.278 0.000 3.134 78 T HA 0.315 4.669 4.350 0.006 0.000 0.260 78 T C 1.219 175.689 174.700 -0.383 0.000 1.027 78 T CA 0.161 62.098 62.100 -0.271 0.000 0.913 78 T CB 0.339 69.136 68.868 -0.119 0.000 1.046 78 T HN 0.692 nan 8.240 nan 0.000 0.553 79 G N 0.951 109.381 108.800 -0.617 0.000 2.321 79 G HA2 0.475 4.439 3.960 0.006 0.000 0.237 79 G HA3 0.475 4.439 3.960 0.006 0.000 0.237 79 G C -0.142 173.918 174.900 -1.399 0.000 1.282 79 G CA 0.066 44.601 45.100 -0.941 0.000 0.886 79 G HN 0.936 nan 8.290 nan 0.000 0.528 80 A N 1.638 123.926 122.820 -0.886 0.000 2.601 80 A HA 0.603 4.927 4.320 0.006 0.000 0.291 80 A C 0.701 178.314 177.584 0.048 0.000 1.075 80 A CA 0.183 51.964 52.037 -0.426 0.000 0.671 80 A CB 0.863 19.802 19.000 -0.102 0.000 1.277 80 A HN 1.555 nan 8.150 nan 0.000 0.417 81 V N 0.443 120.471 119.914 0.191 0.000 2.667 81 V HA 0.100 4.224 4.120 0.006 0.000 0.252 81 V C 0.436 176.595 176.094 0.109 0.000 1.065 81 V CA 2.674 65.098 62.300 0.207 0.000 1.083 81 V CB -0.996 30.936 31.823 0.181 0.000 0.692 81 V HN 1.165 nan 8.190 nan 0.000 0.468 82 N N -3.808 114.943 118.700 0.084 0.000 2.825 82 N HA 0.240 4.984 4.740 0.006 0.000 0.253 82 N C 0.233 175.805 175.510 0.103 0.000 1.426 82 N CA 0.048 53.138 53.050 0.066 0.000 0.851 82 N CB 0.929 39.441 38.487 0.040 0.000 1.470 82 N HN -0.209 nan 8.380 nan 0.000 0.517 83 T N -0.433 114.198 114.554 0.128 0.000 2.746 83 T HA -0.117 4.236 4.350 0.006 0.000 0.267 83 T C 1.764 176.471 174.700 0.012 0.000 1.039 83 T CA 2.028 64.212 62.100 0.139 0.000 1.142 83 T CB -0.663 68.303 68.868 0.164 0.000 0.866 83 T HN 0.688 nan 8.240 nan 0.000 0.444 84 A N 1.168 123.992 122.820 0.005 0.000 1.902 84 A HA -0.110 4.213 4.320 0.006 0.000 0.217 84 A C 2.581 180.136 177.584 -0.049 0.000 1.181 84 A CA 2.174 54.196 52.037 -0.025 0.000 0.623 84 A CB -1.064 17.924 19.000 -0.020 0.000 0.818 84 A HN 0.477 nan 8.150 nan 0.000 0.443 85 S N -0.367 115.313 115.700 -0.034 0.000 2.368 85 S HA -0.008 4.466 4.470 0.006 0.000 0.224 85 S C 2.188 176.751 174.600 -0.062 0.000 1.029 85 S CA 1.532 59.687 58.200 -0.075 0.000 0.988 85 S CB -0.528 62.663 63.200 -0.014 0.000 0.838 85 S HN 0.856 nan 8.310 nan 0.000 0.462 86 A N 1.016 123.842 122.820 0.010 0.000 1.883 86 A HA -0.036 4.288 4.320 0.006 0.000 0.217 86 A C 2.378 179.939 177.584 -0.037 0.000 1.186 86 A CA 1.955 53.999 52.037 0.012 0.000 0.624 86 A CB -1.222 17.741 19.000 -0.062 0.000 0.822 86 A HN 0.476 nan 8.150 nan 0.000 0.444 87 V N -0.229 119.635 119.914 -0.084 0.000 2.343 87 V HA -0.265 3.858 4.120 0.006 0.000 0.247 87 V C 3.037 179.092 176.094 -0.066 0.000 1.051 87 V CA 2.009 64.260 62.300 -0.081 0.000 1.036 87 V CB -1.173 30.602 31.823 -0.080 0.000 0.654 87 V HN 0.633 nan 8.190 nan 0.000 0.451 88 A N -1.398 121.355 122.820 -0.112 0.000 1.972 88 A HA -0.227 4.097 4.320 0.006 0.000 0.219 88 A C 2.065 179.561 177.584 -0.146 0.000 1.169 88 A CA 1.537 53.489 52.037 -0.142 0.000 0.635 88 A CB -0.683 18.197 19.000 -0.201 0.000 0.810 88 A HN 0.670 nan 8.150 nan 0.000 0.446 89 H N -0.342 118.708 119.070 -0.033 0.000 2.357 89 H HA -0.019 4.540 4.556 0.005 0.000 0.301 89 H C 2.558 177.900 175.328 0.025 0.000 1.082 89 H CA 1.426 57.463 56.048 -0.018 0.000 1.342 89 H CB -0.478 29.234 29.762 -0.083 0.000 1.389 89 H HN 0.529 nan 8.280 nan 0.000 0.511 90 A N 0.694 123.573 122.820 0.098 0.000 1.898 90 A HA -0.089 4.234 4.320 0.006 0.000 0.216 90 A C 2.845 180.454 177.584 0.043 0.000 1.181 90 A CA 1.412 53.478 52.037 0.049 0.000 0.620 90 A CB -0.839 18.158 19.000 -0.004 0.000 0.819 90 A HN 0.194 nan 8.150 nan 0.000 0.442 91 V N 0.160 120.092 119.914 0.030 0.000 2.282 91 V HA -0.324 3.799 4.120 0.006 0.000 0.249 91 V C 2.581 178.702 176.094 0.046 0.000 1.057 91 V CA 2.332 64.648 62.300 0.026 0.000 1.032 91 V CB -1.053 30.778 31.823 0.013 0.000 0.645 91 V HN 0.809 nan 8.190 nan 0.000 0.447 92 H N 0.445 119.509 119.070 -0.010 0.000 2.353 92 H HA -0.134 4.425 4.556 0.005 0.000 0.300 92 H C 2.269 177.608 175.328 0.018 0.000 1.090 92 H CA 1.813 57.862 56.048 0.002 0.000 1.327 92 H CB 0.036 29.800 29.762 0.004 0.000 1.383 92 H HN 0.391 nan 8.280 nan 0.000 0.508 93 A N 1.016 123.870 122.820 0.058 0.000 1.873 93 A HA -0.282 4.042 4.320 0.006 0.000 0.218 93 A C 2.493 180.044 177.584 -0.056 0.000 1.193 93 A CA 2.155 54.198 52.037 0.009 0.000 0.629 93 A CB -0.978 18.062 19.000 0.068 0.000 0.826 93 A HN 0.639 nan 8.150 nan 0.000 0.447 94 Q N -0.471 119.311 119.800 -0.030 0.000 2.084 94 Q HA -0.217 4.126 4.340 0.006 0.000 0.202 94 Q C 2.189 178.149 176.000 -0.066 0.000 0.978 94 Q CA 2.049 57.836 55.803 -0.028 0.000 0.844 94 Q CB -0.182 28.556 28.738 -0.000 0.000 0.898 94 Q HN 0.676 nan 8.270 nan 0.000 0.426 95 K N -0.530 119.810 120.400 -0.101 0.000 2.057 95 K HA -0.129 4.195 4.320 0.006 0.000 0.207 95 K C 1.805 178.311 176.600 -0.156 0.000 1.049 95 K CA 1.422 57.639 56.287 -0.116 0.000 0.931 95 K CB 0.002 32.434 32.500 -0.114 0.000 0.714 95 K HN 0.170 nan 8.250 nan 0.000 0.440 96 V N -0.355 119.404 119.914 -0.257 0.000 2.951 96 V HA 0.046 4.169 4.120 0.006 0.000 0.255 96 V C 1.027 177.046 176.094 -0.124 0.000 1.088 96 V CA 1.289 63.445 62.300 -0.240 0.000 1.109 96 V CB 0.475 32.023 31.823 -0.457 0.000 0.724 96 V HN 0.731 nan 8.190 nan 0.000 0.471 97 G N -0.273 108.469 108.800 -0.097 0.000 2.135 97 G HA2 -0.062 3.902 3.960 0.006 0.000 0.183 97 G HA3 -0.062 3.902 3.960 0.006 0.000 0.183 97 G C 0.190 175.067 174.900 -0.038 0.000 1.004 97 G CA 0.051 45.117 45.100 -0.056 0.000 0.677 97 G HN 0.963 nan 8.290 nan 0.000 0.512 98 A N -0.214 122.586 122.820 -0.033 0.000 2.466 98 A HA 0.615 4.938 4.320 0.006 0.000 0.238 98 A C 1.400 178.979 177.584 -0.009 0.000 1.074 98 A CA 0.800 52.833 52.037 -0.006 0.000 0.774 98 A CB 0.424 19.436 19.000 0.020 0.000 1.015 98 A HN 0.164 nan 8.150 nan 0.000 0.498 99 K N 0.385 120.773 120.400 -0.019 0.000 2.361 99 K HA 0.196 4.519 4.320 0.006 0.000 0.194 99 K C 0.753 177.303 176.600 -0.083 0.000 1.032 99 K CA 1.046 57.303 56.287 -0.051 0.000 1.048 99 K CB 0.453 32.910 32.500 -0.072 0.000 0.842 99 K HN 0.876 nan 8.250 nan 0.000 0.526 100 G N 0.302 109.077 108.800 -0.041 0.000 2.660 100 G HA2 0.536 4.500 3.960 0.006 0.000 0.290 100 G HA3 0.536 4.500 3.960 0.006 0.000 0.290 100 G C -1.945 173.036 174.900 0.135 0.000 1.432 100 G CA -0.455 44.643 45.100 -0.003 0.000 0.807 100 G HN 0.005 nan 8.290 nan 0.000 0.485 104 I N 5.334 125.942 120.570 0.064 0.000 2.385 104 I HA 0.480 4.653 4.170 0.006 0.000 0.294 104 I C -2.143 174.091 176.117 0.195 0.000 0.988 104 I CA -2.446 58.917 61.300 0.106 0.000 1.265 104 I CB 1.758 39.772 38.000 0.024 0.000 1.388 104 I HN 0.328 nan 8.210 nan 0.000 0.480 105 P HA 0.073 nan 4.420 nan 0.000 0.268 105 P C -0.020 177.061 177.300 -0.365 0.000 1.208 105 P CA -0.319 62.646 63.100 -0.226 0.000 0.777 105 P CB 0.501 31.879 31.700 -0.538 0.000 0.875 106 R N 1.625 121.627 120.500 -0.829 0.000 2.585 106 R HA 0.180 4.523 4.340 0.006 0.000 0.275 106 R C -0.301 175.827 176.300 -0.286 0.000 1.018 106 R CA 0.116 55.684 56.100 -0.886 0.000 1.072 106 R CB -0.155 29.544 30.300 -1.001 0.000 0.953 106 R HN 0.361 nan 8.270 nan 0.000 0.419 107 V N 2.420 122.275 119.914 -0.098 0.000 3.046 107 V HA 0.467 4.591 4.120 0.006 0.000 0.316 107 V C 1.041 177.148 176.094 0.022 0.000 1.104 107 V CA -0.843 61.495 62.300 0.065 0.000 1.006 107 V CB 1.645 33.603 31.823 0.226 0.000 1.058 107 V HN 1.056 nan 8.190 nan 0.000 0.440 108 L N -0.895 120.348 121.223 0.033 0.000 3.704 108 L HA -0.150 4.193 4.340 0.006 0.000 0.396 108 L C 0.698 177.563 176.870 -0.007 0.000 0.713 108 L CA 1.613 56.465 54.840 0.020 0.000 2.823 108 L CB -1.550 40.531 42.059 0.038 0.000 0.891 108 L HN 1.079 nan 8.230 nan 0.000 0.687 109 S N -0.495 115.186 115.700 -0.033 0.000 2.776 109 S HA 0.646 5.120 4.470 0.006 0.000 0.284 109 S C 0.397 174.948 174.600 -0.082 0.000 1.160 109 S CA -0.305 57.867 58.200 -0.047 0.000 1.051 109 S CB 1.216 64.391 63.200 -0.042 0.000 1.037 109 S HN 0.293 nan 8.310 nan 0.000 0.485 110 R N 2.255 122.711 120.500 -0.073 0.000 3.651 110 R HA -0.170 4.173 4.340 0.006 0.000 0.292 110 R C 1.205 177.422 176.300 -0.138 0.000 1.161 110 R CA 0.734 56.775 56.100 -0.097 0.000 0.787 110 R CB -2.183 28.050 30.300 -0.111 0.000 1.249 110 R HN 0.803 nan 8.270 nan 0.000 0.476 111 G N 0.769 109.509 108.800 -0.100 0.000 2.450 111 G HA2 -0.305 3.658 3.960 0.006 0.000 0.220 111 G HA3 -0.305 3.658 3.960 0.006 0.000 0.220 111 G C 1.254 176.087 174.900 -0.112 0.000 1.130 111 G CA 0.979 46.016 45.100 -0.105 0.000 0.760 111 G HN 0.537 nan 8.290 nan 0.000 0.557 112 S N -0.558 115.112 115.700 -0.050 0.000 2.558 112 S HA 0.240 4.714 4.470 0.006 0.000 0.217 112 S C 0.596 175.170 174.600 -0.043 0.000 0.975 112 S CA -0.199 58.009 58.200 0.012 0.000 0.912 112 S CB 0.213 63.438 63.200 0.042 0.000 0.776 112 S HN -0.015 nan 8.310 nan 0.000 0.526 113 V N 3.153 122.981 119.914 -0.143 0.000 2.368 113 V HA 0.301 4.425 4.120 0.006 0.000 0.266 113 V C 1.354 177.319 176.094 -0.215 0.000 1.045 113 V CA -0.441 61.783 62.300 -0.127 0.000 0.899 113 V CB 0.432 32.190 31.823 -0.108 0.000 1.006 113 V HN 0.418 nan 8.190 nan 0.000 0.470 114 I N 3.577 124.091 120.570 -0.094 0.000 2.226 114 I HA -0.223 3.950 4.170 0.006 0.000 0.245 114 I C 2.571 178.629 176.117 -0.100 0.000 1.100 114 I CA 1.798 63.063 61.300 -0.058 0.000 1.374 114 I CB -0.302 37.786 38.000 0.146 0.000 1.057 114 I HN 0.735 nan 8.210 nan 0.000 0.413 115 A N 0.868 123.651 122.820 -0.062 0.000 1.940 115 A HA -0.173 4.150 4.320 0.006 0.000 0.219 115 A C 2.541 180.059 177.584 -0.110 0.000 1.176 115 A CA 1.961 53.965 52.037 -0.056 0.000 0.631 115 A CB -0.739 18.243 19.000 -0.030 0.000 0.814 115 A HN 0.454 nan 8.150 nan 0.000 0.446 116 A N -1.299 121.422 122.820 -0.164 0.000 1.898 116 A HA -0.133 4.190 4.320 0.006 0.000 0.216 116 A C 2.116 179.510 177.584 -0.316 0.000 1.181 116 A CA 1.509 53.426 52.037 -0.200 0.000 0.620 116 A CB -0.430 18.448 19.000 -0.203 0.000 0.819 116 A HN 0.476 nan 8.150 nan 0.000 0.442 117 Q N -0.043 119.452 119.800 -0.507 0.000 2.061 117 Q HA -0.219 4.124 4.340 0.006 0.000 0.204 117 Q C 2.052 177.651 176.000 -0.669 0.000 0.984 117 Q CA 1.965 57.267 55.803 -0.835 0.000 0.846 117 Q CB -0.476 27.489 28.738 -1.288 0.000 0.902 117 Q HN 0.806 nan 8.270 nan 0.000 0.421 118 K N 0.391 120.630 120.400 -0.269 0.000 2.044 118 K HA -0.172 4.151 4.320 0.006 0.000 0.210 118 K C 2.006 178.592 176.600 -0.022 0.000 1.049 118 K CA 1.539 57.812 56.287 -0.024 0.000 0.927 118 K CB -0.147 32.382 32.500 0.048 0.000 0.713 118 K HN 0.156 nan 8.250 nan 0.000 0.443 119 A N 0.733 123.517 122.820 -0.061 0.000 1.930 119 A HA -0.214 4.110 4.320 0.006 0.000 0.217 119 A C 2.179 179.747 177.584 -0.026 0.000 1.175 119 A CA 1.624 53.645 52.037 -0.026 0.000 0.627 119 A CB -0.906 18.075 19.000 -0.031 0.000 0.815 119 A HN 0.585 nan 8.150 nan 0.000 0.443 120 H N -1.425 117.523 119.070 -0.203 0.000 2.293 120 H HA -0.146 4.413 4.556 0.006 0.000 0.300 120 H C 1.841 177.118 175.328 -0.086 0.000 1.082 120 H CA 2.008 57.936 56.048 -0.200 0.000 1.308 120 H CB -0.250 29.304 29.762 -0.346 0.000 1.375 120 H HN 0.414 nan 8.280 nan 0.000 0.495 121 F N 1.613 121.521 119.950 -0.070 0.000 2.091 121 F HA -0.176 4.354 4.527 0.005 0.000 0.299 121 F C 2.693 178.323 175.800 -0.283 0.000 1.103 121 F CA 1.161 59.058 58.000 -0.170 0.000 1.228 121 F CB -0.706 38.238 39.000 -0.093 0.000 0.984 121 F HN 0.144 nan 8.300 nan 0.000 0.477 122 K N -0.159 120.219 120.400 -0.036 0.000 2.057 122 K HA -0.104 4.220 4.320 0.006 0.000 0.207 122 K C 2.328 178.808 176.600 -0.198 0.000 1.049 122 K CA 1.200 57.354 56.287 -0.222 0.000 0.931 122 K CB -0.496 32.019 32.500 0.025 0.000 0.714 122 K HN 0.201 nan 8.250 nan 0.000 0.440 123 A N 1.484 124.232 122.820 -0.120 0.000 1.908 123 A HA -0.171 4.152 4.320 0.006 0.000 0.218 123 A C 2.126 179.622 177.584 -0.146 0.000 1.181 123 A CA 1.407 53.377 52.037 -0.112 0.000 0.627 123 A CB -0.573 18.358 19.000 -0.116 0.000 0.818 123 A HN 0.173 nan 8.150 nan 0.000 0.445 124 I N -0.637 119.811 120.570 -0.204 0.000 2.163 124 I HA -0.223 3.950 4.170 0.006 0.000 0.240 124 I C 2.422 178.443 176.117 -0.159 0.000 1.081 124 I CA 1.022 62.212 61.300 -0.183 0.000 1.353 124 I CB -0.348 37.525 38.000 -0.213 0.000 1.054 124 I HN 0.273 nan 8.210 nan 0.000 0.407 125 L N 0.476 121.558 121.223 -0.236 0.000 2.042 125 L HA -0.225 4.119 4.340 0.006 0.000 0.210 125 L C 2.627 179.411 176.870 -0.144 0.000 1.076 125 L CA 1.873 56.552 54.840 -0.269 0.000 0.749 125 L CB -0.589 41.141 42.059 -0.549 0.000 0.893 125 L HN 0.360 nan 8.230 nan 0.000 0.432 126 S N -0.763 114.866 115.700 -0.117 0.000 2.561 126 S HA 0.061 4.534 4.470 0.006 0.000 0.225 126 S C 1.904 176.513 174.600 0.015 0.000 0.977 126 S CA 0.459 58.688 58.200 0.049 0.000 0.926 126 S CB -0.069 63.225 63.200 0.156 0.000 0.769 126 S HN 0.342 nan 8.310 nan 0.000 0.533 127 A N 1.182 123.987 122.820 -0.025 0.000 2.016 127 A HA 0.641 4.964 4.320 0.006 0.000 0.217 127 A C 1.514 179.098 177.584 -0.000 0.000 1.162 127 A CA 0.827 52.854 52.037 -0.017 0.000 0.662 127 A CB -0.378 18.600 19.000 -0.037 0.000 0.812 127 A HN 0.901 nan 8.150 nan 0.000 0.450 128 A N -0.305 122.515 122.820 0.001 0.000 3.258 128 A HA 0.570 4.893 4.320 0.006 0.000 0.318 128 A C -1.806 175.804 177.584 0.043 0.000 0.990 128 A CA -0.777 51.273 52.037 0.021 0.000 0.885 128 A CB 0.465 19.475 19.000 0.017 0.000 1.090 128 A HN 0.180 nan 8.150 nan 0.000 0.479 129 P HA -0.078 nan 4.420 nan 0.000 0.233 129 P C 0.577 178.009 177.300 0.219 0.000 1.167 129 P CA 0.950 64.110 63.100 0.099 0.000 0.770 129 P CB 0.371 32.131 31.700 0.100 0.000 0.837 130 E N -0.703 119.627 120.200 0.217 0.000 2.474 130 E HA 0.095 4.449 4.350 0.006 0.000 0.194 130 E C 0.432 177.268 176.600 0.394 0.000 1.041 130 E CA 0.022 56.605 56.400 0.304 0.000 0.874 130 E CB 0.260 30.023 29.700 0.105 0.000 0.914 130 E HN 0.235 nan 8.360 nan 0.000 0.498 131 I N 3.314 124.047 120.570 0.271 0.000 2.321 131 I HA 0.232 4.405 4.170 0.006 0.000 0.291 131 I C -2.368 173.863 176.117 0.190 0.000 0.998 131 I CA -3.420 58.008 61.300 0.213 0.000 1.227 131 I CB 0.543 38.603 38.000 0.101 0.000 1.368 131 I HN -0.280 nan 8.210 nan 0.000 0.466 132 P HA 0.200 nan 4.420 nan 0.000 0.266 132 P C -0.700 176.792 177.300 0.320 0.000 1.195 132 P CA -0.104 63.110 63.100 0.190 0.000 0.768 132 P CB 0.831 32.687 31.700 0.261 0.000 0.838 133 A N 2.670 125.598 122.820 0.180 0.000 2.413 133 A HA 0.683 5.007 4.320 0.006 0.000 0.307 133 A C -1.213 176.223 177.584 -0.246 0.000 1.087 133 A CA -0.799 51.263 52.037 0.042 0.000 0.750 133 A CB 1.946 20.882 19.000 -0.107 0.000 1.296 133 A HN 0.411 nan 8.150 nan 0.000 0.423 134 V N 3.432 123.096 119.914 -0.417 0.000 2.577 134 V HA 0.535 4.658 4.120 0.006 0.000 0.303 134 V C -0.877 175.023 176.094 -0.324 0.000 1.042 134 V CA -0.598 61.395 62.300 -0.511 0.000 0.872 134 V CB 1.203 32.450 31.823 -0.960 0.000 0.998 134 V HN 0.784 nan 8.190 nan 0.000 0.423 135 I N 6.935 127.331 120.570 -0.290 0.000 2.496 135 I HA 0.223 4.397 4.170 0.006 0.000 0.285 135 I C -0.625 175.261 176.117 -0.385 0.000 1.080 135 I CA -0.282 60.777 61.300 -0.402 0.000 1.404 135 I CB 0.858 38.559 38.000 -0.500 0.000 1.403 135 I HN 0.695 nan 8.210 nan 0.000 0.539 136 Y N 7.278 127.349 120.300 -0.383 0.000 2.336 136 Y HA 0.289 4.843 4.550 0.007 0.000 0.335 136 Y C -0.250 175.485 175.900 -0.276 0.000 1.046 136 Y CA -0.716 57.215 58.100 -0.283 0.000 1.198 136 Y CB 0.700 39.094 38.460 -0.110 0.000 1.182 136 Y HN 0.529 nan 8.280 nan 0.000 0.502 137 N N 3.148 121.425 118.700 -0.705 0.000 2.284 137 N HA 0.577 5.320 4.740 0.006 0.000 0.300 137 N C -1.834 173.385 175.510 -0.485 0.000 1.047 137 N CA -0.273 52.448 53.050 -0.548 0.000 0.821 137 N CB 1.584 39.754 38.487 -0.528 0.000 1.337 137 N HN 0.529 nan 8.380 nan 0.000 0.482 138 S N 2.628 118.180 115.700 -0.246 0.000 2.542 138 S HA 0.434 4.907 4.470 0.006 0.000 0.276 138 S C -2.458 172.078 174.600 -0.107 0.000 1.148 138 S CA -1.048 57.036 58.200 -0.194 0.000 0.886 138 S CB 1.311 64.274 63.200 -0.395 0.000 1.109 138 S HN 0.390 nan 8.310 nan 0.000 0.458 139 P HA 0.018 nan 4.420 nan 0.000 0.222 139 P C 0.333 177.570 177.300 -0.104 0.000 1.147 139 P CA 0.851 63.857 63.100 -0.157 0.000 0.790 139 P CB -0.118 31.460 31.700 -0.203 0.000 0.780 140 Y N -2.957 117.257 120.300 -0.144 0.000 2.553 140 Y HA 0.028 4.582 4.550 0.005 0.000 0.303 140 Y C 1.238 176.920 175.900 -0.363 0.000 1.194 140 Y CA -0.071 57.877 58.100 -0.253 0.000 1.305 140 Y CB -1.519 36.729 38.460 -0.354 0.000 1.045 140 Y HN 0.087 nan 8.280 nan 0.000 0.514 141 Y N -0.763 119.621 120.300 0.140 0.000 2.462 141 Y HA 0.335 4.888 4.550 0.005 0.000 0.261 141 Y C 2.002 178.008 175.900 0.176 0.000 1.146 141 Y CA -0.033 58.167 58.100 0.168 0.000 1.283 141 Y CB 0.068 38.673 38.460 0.242 0.000 1.090 141 Y HN 0.158 nan 8.280 nan 0.000 0.526 142 G N 0.633 109.573 108.800 0.234 0.000 2.160 142 G HA2 -0.320 3.643 3.960 0.006 0.000 0.251 142 G HA3 -0.320 3.643 3.960 0.006 0.000 0.251 142 G C -0.223 174.836 174.900 0.265 0.000 1.008 142 G CA 0.520 45.733 45.100 0.189 0.000 0.724 142 G HN 0.403 nan 8.290 nan 0.000 0.514 143 F N -0.806 119.193 119.950 0.082 0.000 2.708 143 F HA 0.677 5.207 4.527 0.005 0.000 0.309 143 F C -1.109 174.739 175.800 0.080 0.000 1.120 143 F CA -0.497 57.543 58.000 0.067 0.000 0.978 143 F CB 0.706 39.741 39.000 0.059 0.000 1.283 143 F HN 0.856 nan 8.300 nan 0.000 0.439 144 A N 2.962 125.231 122.820 -0.918 0.000 2.343 144 A HA 0.667 4.991 4.320 0.006 0.000 0.308 144 A C -0.965 176.150 177.584 -0.781 0.000 1.092 144 A CA -0.706 50.881 52.037 -0.750 0.000 0.751 144 A CB 1.207 20.021 19.000 -0.309 0.000 1.203 144 A HN 0.763 nan 8.150 nan 0.000 0.452 145 T N 4.171 118.434 114.554 -0.484 0.000 2.761 145 T HA 0.349 4.702 4.350 0.006 0.000 0.296 145 T C 0.426 175.233 174.700 0.178 0.000 0.934 145 T CA -0.100 62.023 62.100 0.039 0.000 1.091 145 T CB 0.019 69.059 68.868 0.285 0.000 0.896 145 T HN 0.596 nan 8.240 nan 0.000 0.515 146 R N 1.707 122.311 120.500 0.172 0.000 2.797 146 R HA 0.632 4.976 4.340 0.006 0.000 0.251 146 R C 1.540 177.969 176.300 0.216 0.000 1.107 146 R CA -0.799 55.425 56.100 0.206 0.000 1.084 146 R CB 0.275 30.654 30.300 0.132 0.000 1.205 146 R HN 0.607 nan 8.270 nan 0.000 0.515 147 A N 1.082 124.037 122.820 0.225 0.000 1.908 147 A HA -0.248 4.076 4.320 0.006 0.000 0.218 147 A C 1.525 179.279 177.584 0.282 0.000 1.181 147 A CA 2.306 54.433 52.037 0.149 0.000 0.627 147 A CB -0.650 18.459 19.000 0.181 0.000 0.818 147 A HN 0.822 nan 8.150 nan 0.000 0.445 148 D N 0.072 120.626 120.400 0.257 0.000 2.117 148 D HA -0.168 4.475 4.640 0.006 0.000 0.197 148 D C 1.772 178.214 176.300 0.236 0.000 0.987 148 D CA 1.467 55.614 54.000 0.246 0.000 0.829 148 D CB -0.879 40.028 40.800 0.179 0.000 0.961 148 D HN 0.347 nan 8.370 nan 0.000 0.460 149 L N -0.511 120.847 121.223 0.225 0.000 1.994 149 L HA 0.005 4.348 4.340 0.006 0.000 0.208 149 L C 2.374 179.364 176.870 0.200 0.000 1.071 149 L CA 1.378 56.355 54.840 0.227 0.000 0.745 149 L CB -1.088 41.143 42.059 0.286 0.000 0.892 149 L HN 0.005 nan 8.230 nan 0.000 0.431 150 F N -0.478 119.484 119.950 0.020 0.000 2.087 150 F HA -0.327 4.204 4.527 0.005 0.000 0.299 150 F C 1.995 177.687 175.800 -0.180 0.000 1.100 150 F CA 1.989 59.897 58.000 -0.153 0.000 1.226 150 F CB -0.377 38.382 39.000 -0.402 0.000 0.983 150 F HN 0.126 nan 8.300 nan 0.000 0.479 151 F N -0.174 119.918 119.950 0.236 0.000 2.456 151 F HA 0.116 4.646 4.527 0.006 0.000 0.298 151 F C 2.368 178.194 175.800 0.043 0.000 1.104 151 F CA 0.690 58.766 58.000 0.127 0.000 1.435 151 F CB -1.322 37.770 39.000 0.154 0.000 1.078 151 F HN 0.039 nan 8.300 nan 0.000 0.546 152 A N 0.028 122.973 122.820 0.209 0.000 1.929 152 A HA -0.070 4.254 4.320 0.006 0.000 0.216 152 A C 2.226 179.865 177.584 0.091 0.000 1.176 152 A CA 1.157 53.276 52.037 0.138 0.000 0.628 152 A CB -0.886 18.195 19.000 0.134 0.000 0.816 152 A HN 0.352 nan 8.150 nan 0.000 0.444 153 L N -0.899 120.353 121.223 0.049 0.000 2.027 153 L HA -0.160 4.184 4.340 0.006 0.000 0.206 153 L C 2.760 179.635 176.870 0.009 0.000 1.074 153 L CA 1.790 56.659 54.840 0.048 0.000 0.745 153 L CB -0.458 41.546 42.059 -0.092 0.000 0.898 153 L HN 0.512 nan 8.230 nan 0.000 0.433 154 R N 0.773 121.187 120.500 -0.143 0.000 2.105 154 R HA -0.177 4.167 4.340 0.006 0.000 0.239 154 R C 2.238 178.539 176.300 0.001 0.000 1.135 154 R CA 1.437 57.472 56.100 -0.109 0.000 0.967 154 R CB -0.327 29.898 30.300 -0.124 0.000 0.861 154 R HN 0.303 nan 8.270 nan 0.000 0.442 155 A N 0.699 123.543 122.820 0.041 0.000 1.978 155 A HA -0.143 4.180 4.320 0.006 0.000 0.220 155 A C 1.711 179.263 177.584 -0.053 0.000 1.170 155 A CA 1.645 53.694 52.037 0.020 0.000 0.636 155 A CB -0.235 18.789 19.000 0.039 0.000 0.810 155 A HN 0.433 nan 8.150 nan 0.000 0.448 156 E N -0.959 119.169 120.200 -0.120 0.000 2.460 156 E HA 0.070 4.423 4.350 0.006 0.000 0.200 156 E C -0.436 175.788 176.600 -0.627 0.000 1.011 156 E CA 0.245 56.436 56.400 -0.348 0.000 0.912 156 E CB 0.214 29.659 29.700 -0.425 0.000 0.953 156 E HN 0.702 nan 8.360 nan 0.000 0.494 157 H N 0.927 119.954 119.070 -0.071 0.000 2.854 157 H HA 0.161 4.720 4.556 0.006 0.000 0.275 157 H C 0.869 176.099 175.328 -0.164 0.000 1.198 157 H CA -0.133 55.847 56.048 -0.113 0.000 1.489 157 H CB 0.888 30.566 29.762 -0.140 0.000 1.519 157 H HN 0.054 nan 8.280 nan 0.000 0.503 158 K N 1.171 121.528 120.400 -0.072 0.000 2.432 158 K HA -0.088 4.235 4.320 0.006 0.000 0.196 158 K C 0.885 177.249 176.600 -0.394 0.000 1.038 158 K CA 0.737 56.967 56.287 -0.095 0.000 0.986 158 K CB 0.269 32.799 32.500 0.050 0.000 0.782 158 K HN 0.236 nan 8.250 nan 0.000 0.485 159 N N 1.459 119.765 118.700 -0.656 0.000 2.494 159 N HA -0.109 4.634 4.740 0.006 0.000 0.182 159 N C 0.411 175.586 175.510 -0.558 0.000 1.076 159 N CA 0.126 52.451 53.050 -1.209 0.000 0.908 159 N CB -0.255 37.659 38.487 -0.955 0.000 0.967 159 N HN 0.202 nan 8.380 nan 0.000 0.449 160 L N 1.996 123.017 121.223 -0.338 0.000 2.407 160 L HA 0.137 4.480 4.340 0.006 0.000 0.282 160 L C 0.692 177.474 176.870 -0.147 0.000 1.110 160 L CA -0.179 54.500 54.840 -0.269 0.000 0.863 160 L CB 0.886 42.711 42.059 -0.390 0.000 1.207 160 L HN 0.102 nan 8.230 nan 0.000 0.454 161 V N 2.069 121.966 119.914 -0.027 0.000 3.398 161 V HA 0.763 4.887 4.120 0.006 0.000 0.298 161 V C 0.524 176.724 176.094 0.177 0.000 1.496 161 V CA 0.440 62.817 62.300 0.129 0.000 1.044 161 V CB -0.110 31.825 31.823 0.187 0.000 0.880 161 V HN 0.780 nan 8.190 nan 0.000 0.443 162 G N -0.435 108.425 108.800 0.100 0.000 2.682 162 G HA2 0.640 4.603 3.960 0.006 0.000 0.290 162 G HA3 0.640 4.603 3.960 0.006 0.000 0.290 162 G C -2.231 172.723 174.900 0.091 0.000 1.425 162 G CA -0.753 44.357 45.100 0.018 0.000 0.807 162 G HN 0.179 nan 8.290 nan 0.000 0.482 163 F N 0.691 120.528 119.950 -0.188 0.000 2.562 163 F HA 0.653 5.184 4.527 0.006 0.000 0.319 163 F C -0.255 175.456 175.800 -0.148 0.000 1.154 163 F CA -0.886 56.993 58.000 -0.201 0.000 0.931 163 F CB 2.176 40.925 39.000 -0.418 0.000 1.198 163 F HN 0.365 nan 8.300 nan 0.000 0.444 164 K N 4.850 125.055 120.400 -0.325 0.000 2.307 164 K HA 0.360 4.684 4.320 0.006 0.000 0.263 164 K C -1.249 175.277 176.600 -0.122 0.000 0.973 164 K CA -0.489 55.738 56.287 -0.100 0.000 0.846 164 K CB 1.355 33.869 32.500 0.023 0.000 1.100 164 K HN 0.643 nan 8.250 nan 0.000 0.438 165 E N 4.344 124.574 120.200 0.049 0.000 2.145 165 E HA 0.134 4.488 4.350 0.006 0.000 0.270 165 E C -0.714 175.966 176.600 0.133 0.000 0.906 165 E CA -0.441 56.005 56.400 0.076 0.000 0.761 165 E CB 0.797 30.613 29.700 0.195 0.000 1.116 165 E HN 0.613 nan 8.360 nan 0.000 0.408 166 F N 3.494 123.415 119.950 -0.048 0.000 2.656 166 F HA 0.448 4.978 4.527 0.005 0.000 0.291 166 F C 0.928 176.698 175.800 -0.051 0.000 1.122 166 F CA 0.493 58.499 58.000 0.010 0.000 1.427 166 F CB 0.350 39.355 39.000 0.009 0.000 1.125 166 F HN 0.565 nan 8.300 nan 0.000 0.583 167 G N 0.219 109.034 108.800 0.025 0.000 2.516 167 G HA2 0.355 4.318 3.960 0.006 0.000 0.276 167 G HA3 0.355 4.318 3.960 0.006 0.000 0.276 167 G C 0.295 175.125 174.900 -0.117 0.000 1.390 167 G CA -0.236 44.832 45.100 -0.053 0.000 1.050 167 G HN 0.440 nan 8.290 nan 0.000 0.519 168 G N -0.930 107.814 108.800 -0.094 0.000 2.653 168 G HA2 0.401 4.364 3.960 0.006 0.000 0.265 168 G HA3 0.401 4.364 3.960 0.006 0.000 0.265 168 G C -0.735 174.122 174.900 -0.072 0.000 1.237 168 G CA -0.132 44.905 45.100 -0.105 0.000 0.946 168 G HN 0.362 nan 8.290 nan 0.000 0.522 169 P HA -0.167 nan 4.420 nan 0.000 0.216 169 P C 1.919 179.227 177.300 0.014 0.000 1.150 169 P CA 2.048 64.993 63.100 -0.258 0.000 0.843 169 P CB -0.019 31.279 31.700 -0.670 0.000 0.787 170 A N -0.272 122.535 122.820 -0.021 0.000 1.902 170 A HA -0.124 4.199 4.320 0.006 0.000 0.217 170 A C 1.286 178.915 177.584 0.075 0.000 1.181 170 A CA 1.290 53.346 52.037 0.032 0.000 0.623 170 A CB -1.150 17.847 19.000 -0.004 0.000 0.818 170 A HN 0.149 nan 8.150 nan 0.000 0.443 174 Y N 1.258 121.525 120.300 -0.056 0.000 2.097 174 Y HA -0.003 4.550 4.550 0.006 0.000 0.282 174 Y C 1.902 177.695 175.900 -0.177 0.000 1.152 174 Y CA 2.748 60.792 58.100 -0.094 0.000 1.136 174 Y CB -0.498 37.913 38.460 -0.082 0.000 0.975 174 Y HN 0.215 nan 8.280 nan 0.000 0.498 175 A N 0.803 123.443 122.820 -0.300 0.000 1.883 175 A HA -0.158 4.165 4.320 0.006 0.000 0.217 175 A C 2.466 179.751 177.584 -0.498 0.000 1.186 175 A CA 2.277 53.961 52.037 -0.589 0.000 0.624 175 A CB -1.654 17.033 19.000 -0.521 0.000 0.822 175 A HN 0.676 nan 8.150 nan 0.000 0.444 176 A N -0.427 122.212 122.820 -0.302 0.000 1.883 176 A HA -0.212 4.112 4.320 0.006 0.000 0.217 176 A C 1.960 179.403 177.584 -0.234 0.000 1.186 176 A CA 1.851 53.747 52.037 -0.235 0.000 0.624 176 A CB -0.582 18.313 19.000 -0.174 0.000 0.822 176 A HN 0.643 nan 8.150 nan 0.000 0.444 177 E N -0.816 119.237 120.200 -0.246 0.000 2.106 177 E HA -0.146 4.208 4.350 0.006 0.000 0.192 177 E C 1.308 177.756 176.600 -0.252 0.000 0.984 177 E CA 1.447 57.724 56.400 -0.206 0.000 0.806 177 E CB -0.083 29.521 29.700 -0.161 0.000 0.750 177 E HN 0.784 nan 8.360 nan 0.000 0.458 178 N N -1.300 117.139 118.700 -0.434 0.000 2.227 178 N HA 0.202 4.946 4.740 0.006 0.000 0.196 178 N C 1.142 176.483 175.510 -0.281 0.000 1.142 178 N CA 0.108 52.920 53.050 -0.396 0.000 0.887 178 N CB 0.912 39.018 38.487 -0.635 0.000 1.022 178 N HN 0.020 nan 8.380 nan 0.000 0.500 179 I N -0.923 119.399 120.570 -0.414 0.000 3.570 179 I HA 0.013 4.186 4.170 0.006 0.000 0.270 179 I C 1.398 177.352 176.117 -0.271 0.000 1.162 179 I CA 0.778 61.821 61.300 -0.429 0.000 1.413 179 I CB 0.184 37.582 38.000 -1.003 0.000 1.437 179 I HN 0.093 nan 8.210 nan 0.000 0.457 180 T N -3.141 111.217 114.554 -0.326 0.000 3.086 180 T HA 0.184 4.538 4.350 0.006 0.000 0.250 180 T C 1.226 175.875 174.700 -0.085 0.000 1.074 180 T CA 0.125 62.103 62.100 -0.203 0.000 0.988 180 T CB 0.161 68.892 68.868 -0.228 0.000 0.988 180 T HN -0.019 nan 8.240 nan 0.000 0.530 181 S N 0.968 116.621 115.700 -0.079 0.000 2.557 181 S HA 0.271 4.744 4.470 0.006 0.000 0.223 181 S C 0.731 175.319 174.600 -0.020 0.000 0.969 181 S CA -0.665 57.505 58.200 -0.050 0.000 0.927 181 S CB 0.074 63.231 63.200 -0.072 0.000 0.806 181 S HN 0.520 nan 8.310 nan 0.000 0.489 182 R N 1.889 122.393 120.500 0.006 0.000 2.734 182 R HA 0.089 4.432 4.340 0.006 0.000 0.266 182 R C -0.332 175.982 176.300 0.022 0.000 1.044 182 R CA -0.251 55.853 56.100 0.008 0.000 1.128 182 R CB 0.147 30.455 30.300 0.014 0.000 1.010 182 R HN -0.026 nan 8.270 nan 0.000 0.461 183 D N 2.134 122.541 120.400 0.013 0.000 2.541 183 D HA 0.006 4.650 4.640 0.006 0.000 0.231 183 D C -0.735 175.590 176.300 0.041 0.000 1.163 183 D CA 0.173 54.185 54.000 0.020 0.000 1.077 183 D CB -0.377 40.428 40.800 0.008 0.000 1.110 183 D HN 0.452 nan 8.370 nan 0.000 0.499 184 D N -1.001 119.441 120.400 0.070 0.000 2.958 184 D HA 0.084 4.728 4.640 0.006 0.000 0.306 184 D C 0.764 177.153 176.300 0.147 0.000 1.226 184 D CA -0.595 53.471 54.000 0.111 0.000 1.032 184 D CB -0.076 40.807 40.800 0.139 0.000 1.400 184 D HN 0.155 nan 8.370 nan 0.000 0.587 185 E N -0.175 120.160 120.200 0.225 0.000 2.489 185 E HA 0.145 4.499 4.350 0.006 0.000 0.193 185 E C -0.251 176.525 176.600 0.294 0.000 1.057 185 E CA -0.212 56.384 56.400 0.327 0.000 0.866 185 E CB 0.202 30.214 29.700 0.521 0.000 0.916 185 E HN 0.141 nan 8.360 nan 0.000 0.500 186 V N 2.636 122.690 119.914 0.233 0.000 2.432 186 V HA 0.182 4.306 4.120 0.006 0.000 0.271 186 V C 0.387 176.555 176.094 0.124 0.000 1.046 186 V CA 0.064 62.489 62.300 0.208 0.000 0.945 186 V CB 0.906 32.876 31.823 0.245 0.000 0.992 186 V HN 0.362 nan 8.190 nan 0.000 0.471 187 T N 3.301 117.926 114.554 0.118 0.000 2.908 187 T HA 0.757 5.110 4.350 0.006 0.000 0.290 187 T C -0.622 174.090 174.700 0.019 0.000 1.034 187 T CA -0.734 61.412 62.100 0.077 0.000 1.010 187 T CB 2.047 70.998 68.868 0.139 0.000 1.068 187 T HN 0.357 nan 8.240 nan 0.000 0.481 191 G N 4.054 112.904 108.800 0.083 0.000 3.969 191 G HA2 0.522 4.485 3.960 0.006 0.000 0.291 191 G HA3 0.522 4.485 3.960 0.006 0.000 0.291 191 G C -0.853 174.188 174.900 0.233 0.000 1.016 191 G CA -0.064 45.160 45.100 0.208 0.000 0.819 191 G HN 0.389 nan 8.290 nan 0.000 0.493 192 V N -0.631 119.312 119.914 0.048 0.000 3.048 192 V HA 0.374 4.497 4.120 0.006 0.000 0.303 192 V C -0.374 175.707 176.094 -0.021 0.000 1.214 192 V CA -0.614 61.651 62.300 -0.059 0.000 0.984 192 V CB 2.247 33.765 31.823 -0.507 0.000 1.054 192 V HN 0.062 nan 8.190 nan 0.000 0.430 193 D N 1.960 122.373 120.400 0.023 0.000 2.310 193 D HA -0.062 4.582 4.640 0.006 0.000 0.212 193 D C 1.718 178.009 176.300 -0.015 0.000 0.965 193 D CA 1.827 55.841 54.000 0.023 0.000 0.879 193 D CB 0.181 41.020 40.800 0.064 0.000 0.921 193 D HN 0.876 nan 8.370 nan 0.000 0.510 194 T N -2.657 111.866 114.554 -0.051 0.000 3.107 194 T HA 0.397 4.750 4.350 0.006 0.000 0.249 194 T C 1.195 175.861 174.700 -0.058 0.000 1.096 194 T CA 0.106 62.164 62.100 -0.071 0.000 1.012 194 T CB 0.463 69.270 68.868 -0.101 0.000 0.977 194 T HN 0.026 nan 8.240 nan 0.000 0.527 195 A N 0.484 123.283 122.820 -0.035 0.000 2.606 195 A HA 0.675 4.999 4.320 0.006 0.000 0.290 195 A C 1.630 179.245 177.584 0.051 0.000 1.174 195 A CA -0.310 51.730 52.037 0.005 0.000 0.958 195 A CB -0.103 18.890 19.000 -0.011 0.000 1.194 195 A HN 0.289 nan 8.150 nan 0.000 0.526 196 V N -0.530 119.424 119.914 0.067 0.000 2.237 196 V HA -0.221 3.902 4.120 0.006 0.000 0.245 196 V C 2.510 178.739 176.094 0.226 0.000 1.046 196 V CA 2.530 64.919 62.300 0.148 0.000 1.007 196 V CB -0.723 31.209 31.823 0.181 0.000 0.638 196 V HN 0.397 nan 8.190 nan 0.000 0.445 197 V N -0.180 119.840 119.914 0.177 0.000 2.295 197 V HA -0.299 3.824 4.120 0.006 0.000 0.246 197 V C 2.421 178.621 176.094 0.176 0.000 1.049 197 V CA 2.405 64.814 62.300 0.182 0.000 1.024 197 V CB -0.997 30.896 31.823 0.116 0.000 0.648 197 V HN 0.690 nan 8.190 nan 0.000 0.447 198 H N 0.437 119.533 119.070 0.043 0.000 2.352 198 H HA -0.164 4.395 4.556 0.006 0.000 0.299 198 H C 2.273 177.602 175.328 0.001 0.000 1.097 198 H CA 1.876 57.933 56.048 0.015 0.000 1.311 198 H CB -0.187 29.568 29.762 -0.013 0.000 1.377 198 H HN 0.455 nan 8.280 nan 0.000 0.504 199 G N -0.201 108.572 108.800 -0.044 0.000 2.404 199 G HA2 -0.234 3.730 3.960 0.006 0.000 0.215 199 G HA3 -0.234 3.730 3.960 0.006 0.000 0.215 199 G C 1.435 176.201 174.900 -0.223 0.000 1.174 199 G CA 0.601 45.578 45.100 -0.206 0.000 0.780 199 G HN 0.306 nan 8.290 nan 0.000 0.537 200 F N 0.325 120.261 119.950 -0.024 0.000 2.128 200 F HA 0.031 4.561 4.527 0.005 0.000 0.295 200 F C 2.812 178.595 175.800 -0.029 0.000 1.100 200 F CA 0.798 58.791 58.000 -0.012 0.000 1.260 200 F CB -0.437 38.572 39.000 0.015 0.000 1.009 200 F HN -0.020 nan 8.300 nan 0.000 0.476 201 V N -0.313 119.695 119.914 0.158 0.000 2.331 201 V HA -0.144 3.980 4.120 0.006 0.000 0.242 201 V C 1.683 177.777 176.094 0.000 0.000 1.034 201 V CA 1.584 63.933 62.300 0.082 0.000 1.027 201 V CB -0.527 31.347 31.823 0.086 0.000 0.667 201 V HN 0.246 nan 8.190 nan 0.000 0.457 202 N N -1.115 117.534 118.700 -0.084 0.000 2.424 202 N HA 0.002 4.746 4.740 0.006 0.000 0.178 202 N C 1.099 176.474 175.510 -0.226 0.000 1.060 202 N CA 0.843 53.796 53.050 -0.162 0.000 0.901 202 N CB 0.172 38.522 38.487 -0.229 0.000 0.979 202 N HN 0.425 nan 8.380 nan 0.000 0.451 203 C N -1.298 117.858 119.300 -0.239 0.000 3.642 203 C HA 0.437 4.901 4.460 0.006 0.000 0.305 203 C C 1.425 176.332 174.990 -0.139 0.000 1.492 203 C CA -0.188 58.697 59.018 -0.223 0.000 1.809 203 C CB -0.321 27.241 27.740 -0.298 0.000 2.639 203 C HN 0.499 nan 8.230 nan 0.000 0.672 204 G N 1.865 110.615 108.800 -0.083 0.000 2.198 204 G HA2 -0.064 3.899 3.960 0.006 0.000 0.260 204 G HA3 -0.064 3.899 3.960 0.006 0.000 0.260 204 G C 0.225 175.102 174.900 -0.038 0.000 1.025 204 G CA 0.479 45.561 45.100 -0.029 0.000 0.769 204 G HN 1.023 nan 8.290 nan 0.000 0.507 205 A N -0.446 122.303 122.820 -0.119 0.000 2.507 205 A HA 0.626 4.949 4.320 0.006 0.000 0.235 205 A C 1.563 179.098 177.584 -0.082 0.000 1.070 205 A CA 1.561 53.476 52.037 -0.204 0.000 0.768 205 A CB 0.296 19.012 19.000 -0.473 0.000 1.011 205 A HN 1.648 nan 8.150 nan 0.000 0.502 206 T N -1.156 113.391 114.554 -0.011 0.000 3.040 206 T HA 0.526 4.879 4.350 0.006 0.000 0.266 206 T C 0.558 175.398 174.700 0.234 0.000 1.005 206 T CA 0.494 62.697 62.100 0.172 0.000 0.906 206 T CB 0.033 68.992 68.868 0.152 0.000 1.082 206 T HN 1.662 nan 8.240 nan 0.000 0.531 207 G N -0.031 108.815 108.800 0.077 0.000 2.677 207 G HA2 0.686 4.649 3.960 0.006 0.000 0.291 207 G HA3 0.686 4.649 3.960 0.006 0.000 0.291 207 G C -1.991 172.916 174.900 0.013 0.000 1.435 207 G CA -0.478 44.717 45.100 0.157 0.000 0.826 207 G HN 0.641 nan 8.290 nan 0.000 0.491 208 A N 0.570 123.465 122.820 0.126 0.000 2.437 208 A HA 0.666 4.989 4.320 0.006 0.000 0.293 208 A C -0.868 176.784 177.584 0.113 0.000 1.038 208 A CA -0.539 51.545 52.037 0.078 0.000 0.708 208 A CB 1.159 20.243 19.000 0.141 0.000 1.251 208 A HN 0.624 nan 8.150 nan 0.000 0.409 209 I N 1.922 122.549 120.570 0.095 0.000 2.395 209 I HA 0.451 4.624 4.170 0.006 0.000 0.289 209 I C 0.674 176.841 176.117 0.083 0.000 1.023 209 I CA 0.286 61.645 61.300 0.098 0.000 1.350 209 I CB 1.032 39.092 38.000 0.100 0.000 1.409 209 I HN 0.631 nan 8.210 nan 0.000 0.507 210 T N 3.894 118.484 114.554 0.059 0.000 2.861 210 T HA 0.639 4.992 4.350 0.006 0.000 0.287 210 T C 0.793 175.462 174.700 -0.053 0.000 1.003 210 T CA -0.260 61.846 62.100 0.009 0.000 0.977 210 T CB 1.638 70.506 68.868 -0.001 0.000 0.996 210 T HN 0.796 nan 8.240 nan 0.000 0.448 211 G N 2.793 111.504 108.800 -0.149 0.000 2.599 211 G HA2 0.097 4.060 3.960 0.006 0.000 0.210 211 G HA3 0.097 4.060 3.960 0.006 0.000 0.210 211 G C 1.389 175.780 174.900 -0.848 0.000 1.177 211 G CA 0.118 44.984 45.100 -0.389 0.000 0.835 211 G HN 0.746 nan 8.290 nan 0.000 0.575 212 I N 1.557 121.581 120.570 -0.909 0.000 2.454 212 I HA -0.020 4.153 4.170 0.006 0.000 0.254 212 I C 2.561 178.488 176.117 -0.316 0.000 1.156 212 I CA 1.092 61.969 61.300 -0.706 0.000 1.433 212 I CB -0.083 37.743 38.000 -0.290 0.000 1.082 212 I HN 0.203 nan 8.210 nan 0.000 0.432 213 G N 0.671 109.339 108.800 -0.220 0.000 2.498 213 G HA2 -0.252 3.712 3.960 0.006 0.000 0.219 213 G HA3 -0.252 3.712 3.960 0.006 0.000 0.219 213 G C 1.332 176.176 174.900 -0.094 0.000 1.119 213 G CA 0.441 45.476 45.100 -0.108 0.000 0.766 213 G HN 0.422 nan 8.290 nan 0.000 0.552 214 N N 0.139 118.754 118.700 -0.141 0.000 2.223 214 N HA -0.099 4.644 4.740 0.006 0.000 0.185 214 N C 2.090 177.539 175.510 -0.103 0.000 1.016 214 N CA 1.322 54.307 53.050 -0.107 0.000 0.863 214 N CB 0.095 38.507 38.487 -0.125 0.000 0.983 214 N HN 0.283 nan 8.380 nan 0.000 0.429 215 V N 0.524 120.376 119.914 -0.103 0.000 2.581 215 V HA 0.079 4.203 4.120 0.006 0.000 0.240 215 V C 1.218 177.329 176.094 0.027 0.000 1.054 215 V CA 0.775 63.057 62.300 -0.030 0.000 1.076 215 V CB 0.199 32.042 31.823 0.034 0.000 0.748 215 V HN 0.113 nan 8.190 nan 0.000 0.474 216 L N 2.030 123.247 121.223 -0.010 0.000 2.825 216 L HA 0.280 4.623 4.340 0.006 0.000 0.236 216 L C -1.519 175.338 176.870 -0.022 0.000 1.301 216 L CA -1.054 53.782 54.840 -0.006 0.000 0.977 216 L CB 0.922 42.946 42.059 -0.058 0.000 1.300 216 L HN 0.194 nan 8.230 nan 0.000 0.486 217 P HA -0.173 nan 4.420 nan 0.000 0.216 217 P C 1.141 178.460 177.300 0.031 0.000 1.153 217 P CA 1.249 64.354 63.100 0.009 0.000 0.848 217 P CB 0.314 32.023 31.700 0.015 0.000 0.787 218 K N 0.468 120.890 120.400 0.037 0.000 2.057 218 K HA -0.129 4.195 4.320 0.006 0.000 0.207 218 K C 2.087 178.748 176.600 0.101 0.000 1.049 218 K CA 1.454 57.781 56.287 0.065 0.000 0.931 218 K CB -0.905 31.635 32.500 0.067 0.000 0.714 218 K HN 0.222 nan 8.250 nan 0.000 0.440 219 E N 0.356 120.571 120.200 0.024 0.000 2.072 219 E HA -0.078 4.275 4.350 0.006 0.000 0.191 219 E C 2.078 178.742 176.600 0.106 0.000 0.985 219 E CA 0.674 57.081 56.400 0.012 0.000 0.801 219 E CB -0.210 29.372 29.700 -0.197 0.000 0.750 219 E HN -0.061 nan 8.360 nan 0.000 0.452 220 V N 0.919 120.855 119.914 0.038 0.000 2.358 220 V HA -0.223 3.900 4.120 0.006 0.000 0.246 220 V C 2.146 178.293 176.094 0.089 0.000 1.047 220 V CA 1.449 63.772 62.300 0.038 0.000 1.035 220 V CB -0.412 31.408 31.823 -0.005 0.000 0.658 220 V HN 0.257 nan 8.190 nan 0.000 0.452 221 I N -0.360 120.270 120.570 0.099 0.000 2.208 221 I HA -0.352 3.822 4.170 0.006 0.000 0.245 221 I C 2.499 178.718 176.117 0.170 0.000 1.097 221 I CA 2.245 63.611 61.300 0.110 0.000 1.363 221 I CB -0.638 37.417 38.000 0.091 0.000 1.051 221 I HN 0.453 nan 8.210 nan 0.000 0.413 222 H N 0.629 119.767 119.070 0.113 0.000 2.319 222 H HA -0.245 4.314 4.556 0.006 0.000 0.299 222 H C 2.308 177.731 175.328 0.158 0.000 1.092 222 H CA 1.619 57.770 56.048 0.171 0.000 1.302 222 H CB 0.145 30.094 29.762 0.312 0.000 1.373 222 H HN 0.182 nan 8.280 nan 0.000 0.497 223 L N 0.873 122.174 121.223 0.129 0.000 2.012 223 L HA -0.219 4.125 4.340 0.006 0.000 0.210 223 L C 2.616 179.482 176.870 -0.008 0.000 1.073 223 L CA 1.729 56.587 54.840 0.029 0.000 0.748 223 L CB -1.068 41.018 42.059 0.044 0.000 0.891 223 L HN 0.455 nan 8.230 nan 0.000 0.431 224 C N -0.516 118.774 119.300 -0.016 0.000 2.429 224 C HA -0.136 4.327 4.460 0.006 0.000 0.277 224 C C 2.644 177.438 174.990 -0.328 0.000 1.262 224 C CA 0.878 59.760 59.018 -0.227 0.000 1.733 224 C CB -0.943 26.728 27.740 -0.115 0.000 2.010 224 C HN 0.514 nan 8.230 nan 0.000 0.483 225 K N 0.747 121.085 120.400 -0.104 0.000 2.057 225 K HA -0.099 4.224 4.320 0.006 0.000 0.207 225 K C 1.868 178.444 176.600 -0.040 0.000 1.049 225 K CA 1.173 57.427 56.287 -0.055 0.000 0.931 225 K CB -0.338 32.203 32.500 0.069 0.000 0.714 225 K HN 0.473 nan 8.250 nan 0.000 0.440 226 L N 0.859 122.086 121.223 0.006 0.000 2.042 226 L HA -0.241 4.103 4.340 0.006 0.000 0.210 226 L C 2.431 179.281 176.870 -0.033 0.000 1.076 226 L CA 1.242 56.087 54.840 0.009 0.000 0.749 226 L CB -0.442 41.627 42.059 0.016 0.000 0.893 226 L HN 0.128 nan 8.230 nan 0.000 0.432 227 S N -0.875 114.768 115.700 -0.094 0.000 2.368 227 S HA -0.279 4.194 4.470 0.006 0.000 0.225 227 S C 1.889 176.407 174.600 -0.137 0.000 1.030 227 S CA 1.478 59.624 58.200 -0.089 0.000 0.999 227 S CB -0.290 62.866 63.200 -0.073 0.000 0.844 227 S HN 0.463 nan 8.310 nan 0.000 0.459 228 Q N 1.102 120.717 119.800 -0.308 0.000 2.084 228 Q HA -0.115 4.228 4.340 0.006 0.000 0.202 228 Q C 2.180 178.141 176.000 -0.065 0.000 0.978 228 Q CA 1.438 57.113 55.803 -0.213 0.000 0.844 228 Q CB -0.342 28.242 28.738 -0.258 0.000 0.898 228 Q HN 0.546 nan 8.270 nan 0.000 0.426 229 A N 0.795 123.585 122.820 -0.050 0.000 1.898 229 A HA -0.034 4.289 4.320 0.006 0.000 0.216 229 A C 2.325 179.913 177.584 0.006 0.000 1.181 229 A CA 1.469 53.500 52.037 -0.010 0.000 0.620 229 A CB -0.977 18.025 19.000 0.004 0.000 0.819 229 A HN 0.564 nan 8.150 nan 0.000 0.442 230 A N -0.020 122.806 122.820 0.011 0.000 1.940 230 A HA 0.099 4.423 4.320 0.006 0.000 0.219 230 A C 2.371 179.975 177.584 0.033 0.000 1.176 230 A CA 2.058 54.112 52.037 0.028 0.000 0.631 230 A CB -0.891 18.133 19.000 0.040 0.000 0.814 230 A HN 1.126 nan 8.150 nan 0.000 0.446 231 A N -0.756 122.087 122.820 0.038 0.000 2.168 231 A HA -0.016 4.307 4.320 0.006 0.000 0.215 231 A C 1.814 179.419 177.584 0.036 0.000 1.152 231 A CA 1.303 53.370 52.037 0.051 0.000 0.716 231 A CB -0.270 18.783 19.000 0.089 0.000 0.794 231 A HN 0.547 nan 8.150 nan 0.000 0.465 232 K N -1.336 119.079 120.400 0.025 0.000 2.374 232 K HA 0.276 4.599 4.320 0.006 0.000 0.196 232 K C 0.881 177.492 176.600 0.017 0.000 1.023 232 K CA 0.443 56.742 56.287 0.020 0.000 1.103 232 K CB 0.228 32.737 32.500 0.015 0.000 0.848 232 K HN 0.559 nan 8.250 nan 0.000 0.528 233 G N 2.198 111.010 108.800 0.020 0.000 2.144 233 G HA2 -0.210 3.754 3.960 0.006 0.000 0.218 233 G HA3 -0.210 3.754 3.960 0.006 0.000 0.218 233 G C -0.455 174.456 174.900 0.018 0.000 0.988 233 G CA -0.171 44.940 45.100 0.018 0.000 0.659 233 G HN 0.364 nan 8.290 nan 0.000 0.522 234 D N 0.981 121.392 120.400 0.019 0.000 2.342 234 D HA 0.572 5.216 4.640 0.006 0.000 0.260 234 D C 1.569 177.883 176.300 0.025 0.000 1.278 234 D CA 0.594 54.605 54.000 0.019 0.000 0.910 234 D CB 0.822 41.633 40.800 0.018 0.000 1.079 234 D HN 0.400 nan 8.370 nan 0.000 0.496 235 A N 4.448 127.281 122.820 0.023 0.000 1.902 235 A HA -0.196 4.127 4.320 0.006 0.000 0.217 235 A C 1.747 179.350 177.584 0.033 0.000 1.181 235 A CA 1.276 53.329 52.037 0.027 0.000 0.623 235 A CB -0.117 18.896 19.000 0.022 0.000 0.818 235 A HN 0.527 nan 8.150 nan 0.000 0.443 236 D N 0.016 120.432 120.400 0.028 0.000 2.117 236 D HA -0.018 4.626 4.640 0.006 0.000 0.197 236 D C 2.222 178.550 176.300 0.047 0.000 0.987 236 D CA 1.528 55.547 54.000 0.031 0.000 0.829 236 D CB -0.414 40.395 40.800 0.014 0.000 0.961 236 D HN 0.411 nan 8.370 nan 0.000 0.460 237 A N 0.599 123.445 122.820 0.044 0.000 1.933 237 A HA -0.187 4.137 4.320 0.006 0.000 0.218 237 A C 2.166 179.791 177.584 0.068 0.000 1.175 237 A CA 1.404 53.474 52.037 0.056 0.000 0.628 237 A CB -0.452 18.573 19.000 0.040 0.000 0.814 237 A HN 0.096 nan 8.150 nan 0.000 0.444 238 R N -0.506 120.029 120.500 0.059 0.000 2.081 238 R HA -0.102 4.242 4.340 0.006 0.000 0.235 238 R C 2.346 178.695 176.300 0.081 0.000 1.131 238 R CA 1.343 57.482 56.100 0.064 0.000 0.960 238 R CB -0.366 29.966 30.300 0.053 0.000 0.856 238 R HN 0.464 nan 8.270 nan 0.000 0.436 239 A N 1.109 123.980 122.820 0.085 0.000 1.902 239 A HA -0.129 4.194 4.320 0.006 0.000 0.217 239 A C 2.104 179.788 177.584 0.166 0.000 1.181 239 A CA 1.051 53.151 52.037 0.106 0.000 0.623 239 A CB -0.346 18.709 19.000 0.091 0.000 0.818 239 A HN 0.216 nan 8.150 nan 0.000 0.443 240 R N -0.485 120.130 120.500 0.192 0.000 2.090 240 R HA -0.005 4.339 4.340 0.006 0.000 0.228 240 R C 2.441 178.931 176.300 0.317 0.000 1.110 240 R CA 1.276 57.587 56.100 0.352 0.000 0.973 240 R CB -0.981 29.491 30.300 0.286 0.000 0.869 240 R HN 0.521 nan 8.270 nan 0.000 0.440 241 A N 1.411 124.333 122.820 0.169 0.000 1.902 241 A HA -0.114 4.209 4.320 0.006 0.000 0.217 241 A C 2.353 179.977 177.584 0.067 0.000 1.181 241 A CA 1.123 53.218 52.037 0.096 0.000 0.623 241 A CB -0.579 18.462 19.000 0.068 0.000 0.818 241 A HN 0.180 nan 8.150 nan 0.000 0.443 242 L N -0.690 120.579 121.223 0.077 0.000 2.083 242 L HA -0.200 4.144 4.340 0.006 0.000 0.209 242 L C 2.597 179.474 176.870 0.010 0.000 1.083 242 L CA 1.534 56.400 54.840 0.043 0.000 0.752 242 L CB -0.518 41.572 42.059 0.051 0.000 0.899 242 L HN 0.473 nan 8.230 nan 0.000 0.433 243 E N -0.167 120.071 120.200 0.063 0.000 2.046 243 E HA -0.216 4.137 4.350 0.006 0.000 0.190 243 E C 2.111 178.574 176.600 -0.229 0.000 0.982 243 E CA 0.889 57.298 56.400 0.015 0.000 0.800 243 E CB -0.141 29.721 29.700 0.269 0.000 0.756 243 E HN 0.242 nan 8.360 nan 0.000 0.449 244 L N 1.939 123.018 121.223 -0.242 0.000 2.046 244 L HA -0.192 4.151 4.340 0.006 0.000 0.208 244 L C 2.281 179.017 176.870 -0.223 0.000 1.077 244 L CA 1.927 56.569 54.840 -0.329 0.000 0.747 244 L CB -0.468 41.442 42.059 -0.248 0.000 0.896 244 L HN 0.088 nan 8.230 nan 0.000 0.432 245 E N -1.197 118.922 120.200 -0.135 0.000 2.058 245 E HA -0.307 4.047 4.350 0.006 0.000 0.194 245 E C 2.164 178.654 176.600 -0.182 0.000 0.997 245 E CA 1.375 57.702 56.400 -0.120 0.000 0.801 245 E CB -0.282 29.385 29.700 -0.056 0.000 0.746 245 E HN 0.575 nan 8.360 nan 0.000 0.450 246 Q N 0.534 120.212 119.800 -0.202 0.000 2.061 246 Q HA -0.204 4.140 4.340 0.006 0.000 0.204 246 Q C 2.050 177.837 176.000 -0.354 0.000 0.984 246 Q CA 1.925 57.587 55.803 -0.234 0.000 0.846 246 Q CB -0.408 28.211 28.738 -0.197 0.000 0.902 246 Q HN 0.372 nan 8.270 nan 0.000 0.421 247 A N 0.585 123.053 122.820 -0.587 0.000 1.940 247 A HA -0.127 4.197 4.320 0.006 0.000 0.219 247 A C 2.176 179.571 177.584 -0.315 0.000 1.176 247 A CA 1.196 52.775 52.037 -0.763 0.000 0.631 247 A CB -0.618 17.241 19.000 -1.902 0.000 0.814 247 A HN 0.430 nan 8.150 nan 0.000 0.446 248 L N -0.871 120.175 121.223 -0.295 0.000 2.599 248 L HA 0.036 4.379 4.340 0.006 0.000 0.230 248 L C 2.681 179.374 176.870 -0.295 0.000 1.141 248 L CA 0.328 54.937 54.840 -0.385 0.000 0.877 248 L CB -0.195 41.645 42.059 -0.366 0.000 1.009 248 L HN 0.450 nan 8.230 nan 0.000 0.447 249 A N -0.220 122.452 122.820 -0.246 0.000 1.873 249 A HA -0.140 4.184 4.320 0.006 0.000 0.215 249 A C 2.274 179.710 177.584 -0.246 0.000 1.186 249 A CA 1.549 53.460 52.037 -0.210 0.000 0.616 249 A CB -0.607 18.286 19.000 -0.179 0.000 0.823 249 A HN 0.149 nan 8.150 nan 0.000 0.442 250 V N 0.296 120.054 119.914 -0.261 0.000 2.255 250 V HA -0.296 3.828 4.120 0.006 0.000 0.247 250 V C 2.610 178.343 176.094 -0.602 0.000 1.051 250 V CA 2.200 64.290 62.300 -0.350 0.000 1.018 250 V CB -0.782 30.895 31.823 -0.243 0.000 0.641 250 V HN 0.582 nan 8.190 nan 0.000 0.445 251 L N -0.215 120.758 121.223 -0.418 0.000 2.083 251 L HA -0.143 4.200 4.340 0.006 0.000 0.209 251 L C 2.546 179.316 176.870 -0.167 0.000 1.083 251 L CA 1.668 56.326 54.840 -0.302 0.000 0.752 251 L CB -0.643 41.385 42.059 -0.053 0.000 0.899 251 L HN 0.322 nan 8.230 nan 0.000 0.433 252 S N -0.266 115.341 115.700 -0.154 0.000 2.423 252 S HA -0.139 4.335 4.470 0.006 0.000 0.231 252 S C 2.107 176.701 174.600 -0.010 0.000 1.014 252 S CA 1.321 59.520 58.200 -0.001 0.000 0.965 252 S CB -0.248 62.909 63.200 -0.072 0.000 0.785 252 S HN 0.614 nan 8.310 nan 0.000 0.495 253 S N 1.087 116.646 115.700 -0.235 0.000 2.507 253 S HA 0.002 4.476 4.470 0.006 0.000 0.235 253 S C 1.332 175.845 174.600 -0.144 0.000 0.988 253 S CA 0.423 58.499 58.200 -0.206 0.000 0.944 253 S CB -0.719 62.320 63.200 -0.268 0.000 0.762 253 S HN 0.360 nan 8.310 nan 0.000 0.526 254 F N 2.375 122.272 119.950 -0.089 0.000 2.333 254 F HA 0.083 4.614 4.527 0.006 0.000 0.300 254 F C 2.147 177.902 175.800 -0.076 0.000 1.083 254 F CA 0.332 58.184 58.000 -0.247 0.000 1.395 254 F CB -1.076 37.535 39.000 -0.649 0.000 1.056 254 F HN 0.256 nan 8.300 nan 0.000 0.529 255 D N 0.172 120.777 120.400 0.342 0.000 2.309 255 D HA -0.138 4.506 4.640 0.006 0.000 0.212 255 D C 1.769 178.320 176.300 0.419 0.000 0.968 255 D CA 1.001 55.294 54.000 0.488 0.000 0.882 255 D CB -0.054 41.038 40.800 0.487 0.000 0.918 255 D HN 0.361 nan 8.370 nan 0.000 0.503 256 E N -0.855 119.520 120.200 0.293 0.000 2.340 256 E HA 0.183 4.536 4.350 0.006 0.000 0.194 256 E C 1.047 177.893 176.600 0.409 0.000 0.996 256 E CA 0.139 56.737 56.400 0.330 0.000 0.869 256 E CB 0.600 30.375 29.700 0.124 0.000 0.835 256 E HN 0.146 nan 8.360 nan 0.000 0.493 257 G N 1.046 110.016 108.800 0.283 0.000 2.601 257 G HA2 0.206 4.170 3.960 0.006 0.000 0.317 257 G HA3 0.206 4.170 3.960 0.006 0.000 0.317 257 G C -1.904 173.074 174.900 0.131 0.000 1.246 257 G CA -0.985 44.231 45.100 0.194 0.000 1.012 257 G HN -0.150 nan 8.290 nan 0.000 0.494 258 P HA 0.043 nan 4.420 nan 0.000 0.225 258 P C 0.134 177.421 177.300 -0.022 0.000 1.156 258 P CA 0.800 63.879 63.100 -0.035 0.000 0.787 258 P CB 0.492 32.142 31.700 -0.084 0.000 0.802 259 D N 0.018 120.429 120.400 0.019 0.000 2.358 259 D HA 0.066 4.710 4.640 0.006 0.000 0.224 259 D C 1.860 178.153 176.300 -0.011 0.000 1.123 259 D CA -0.050 53.912 54.000 -0.063 0.000 0.833 259 D CB -0.186 40.504 40.800 -0.183 0.000 0.946 259 D HN 0.263 nan 8.370 nan 0.000 0.505 260 L N -2.025 119.240 121.223 0.070 0.000 2.079 260 L HA -0.151 4.193 4.340 0.006 0.000 0.210 260 L C 1.781 178.697 176.870 0.077 0.000 1.081 260 L CA 1.216 56.082 54.840 0.044 0.000 0.752 260 L CB -0.858 41.340 42.059 0.230 0.000 0.896 260 L HN -0.152 nan 8.230 nan 0.000 0.433 261 V N 0.183 120.179 119.914 0.137 0.000 2.515 261 V HA -0.210 3.914 4.120 0.006 0.000 0.250 261 V C 2.626 178.856 176.094 0.226 0.000 1.058 261 V CA 1.387 63.826 62.300 0.231 0.000 1.064 261 V CB -0.582 31.382 31.823 0.236 0.000 0.675 261 V HN 0.307 nan 8.190 nan 0.000 0.461 262 L N -1.360 119.858 121.223 -0.009 0.000 2.044 262 L HA -0.077 4.267 4.340 0.006 0.000 0.205 262 L C 2.355 179.150 176.870 -0.124 0.000 1.075 262 L CA 1.908 56.670 54.840 -0.131 0.000 0.747 262 L CB -1.004 40.775 42.059 -0.468 0.000 0.903 262 L HN 0.242 nan 8.230 nan 0.000 0.435 263 Y N -1.422 118.737 120.300 -0.236 0.000 2.145 263 Y HA -0.219 4.334 4.550 0.005 0.000 0.286 263 Y C 2.375 178.147 175.900 -0.215 0.000 1.145 263 Y CA 1.364 59.201 58.100 -0.438 0.000 1.148 263 Y CB -0.719 37.152 38.460 -0.981 0.000 0.981 263 Y HN 0.040 nan 8.280 nan 0.000 0.507 264 F N -0.038 120.023 119.950 0.186 0.000 2.206 264 F HA -0.101 4.429 4.527 0.006 0.000 0.298 264 F C 2.142 177.979 175.800 0.063 0.000 1.090 264 F CA 0.891 58.968 58.000 0.127 0.000 1.323 264 F CB -0.829 38.252 39.000 0.136 0.000 1.028 264 F HN -0.071 nan 8.300 nan 0.000 0.492 265 K N -0.741 119.822 120.400 0.271 0.000 2.063 265 K HA -0.206 4.117 4.320 0.006 0.000 0.208 265 K C 0.995 177.683 176.600 0.146 0.000 1.048 265 K CA 1.060 57.464 56.287 0.195 0.000 0.928 265 K CB -0.547 32.053 32.500 0.166 0.000 0.713 265 K HN 0.153 nan 8.250 nan 0.000 0.442 270 L N 0.686 121.600 121.223 -0.514 0.000 2.127 270 L HA -0.127 4.216 4.340 0.006 0.000 0.211 270 L C 2.193 178.904 176.870 -0.265 0.000 1.089 270 L CA 1.790 56.328 54.840 -0.503 0.000 0.757 270 L CB -0.514 41.016 42.059 -0.883 0.000 0.899 270 L HN 0.312 nan 8.230 nan 0.000 0.434 271 K N -0.069 120.196 120.400 -0.225 0.000 2.504 271 K HA -0.013 4.311 4.320 0.006 0.000 0.195 271 K C 1.247 177.853 176.600 0.011 0.000 1.036 271 K CA 0.695 56.990 56.287 0.013 0.000 0.984 271 K CB 0.109 32.635 32.500 0.044 0.000 0.788 271 K HN 0.499 nan 8.250 nan 0.000 0.488 272 G N 1.586 110.367 108.800 -0.032 0.000 2.179 272 G HA2 -0.152 3.812 3.960 0.006 0.000 0.220 272 G HA3 -0.152 3.812 3.960 0.006 0.000 0.220 272 G C -0.541 174.371 174.900 0.019 0.000 0.990 272 G CA -0.273 44.827 45.100 -0.001 0.000 0.646 272 G HN 0.241 nan 8.290 nan 0.000 0.517 273 D N 1.137 121.556 120.400 0.031 0.000 2.468 273 D HA 0.384 5.028 4.640 0.006 0.000 0.218 273 D C 1.410 177.807 176.300 0.162 0.000 1.155 273 D CA -0.416 53.657 54.000 0.121 0.000 0.924 273 D CB 1.138 42.046 40.800 0.180 0.000 1.029 273 D HN -0.009 nan 8.370 nan 0.000 0.515 274 K N 1.283 121.729 120.400 0.076 0.000 2.362 274 K HA -0.104 4.219 4.320 0.006 0.000 0.200 274 K C 1.054 177.646 176.600 -0.014 0.000 1.046 274 K CA 0.557 56.862 56.287 0.030 0.000 0.952 274 K CB 0.186 32.687 32.500 0.002 0.000 0.753 274 K HN 0.352 nan 8.250 nan 0.000 0.466 275 E N -0.676 119.496 120.200 -0.048 0.000 2.463 275 E HA -0.146 4.208 4.350 0.006 0.000 0.201 275 E C 0.456 176.747 176.600 -0.517 0.000 1.045 275 E CA 0.781 57.014 56.400 -0.277 0.000 0.872 275 E CB -0.277 29.193 29.700 -0.382 0.000 0.797 275 E HN 0.373 nan 8.360 nan 0.000 0.538 276 Y N -0.675 119.567 120.300 -0.098 0.000 2.607 276 Y HA 0.194 4.747 4.550 0.006 0.000 0.266 276 Y C 1.587 177.391 175.900 -0.160 0.000 1.178 276 Y CA -0.010 58.014 58.100 -0.127 0.000 1.226 276 Y CB 0.440 38.857 38.460 -0.072 0.000 1.144 276 Y HN -0.030 nan 8.280 nan 0.000 0.528 277 T N 0.297 114.807 114.554 -0.074 0.000 2.812 277 T HA 0.010 4.363 4.350 0.006 0.000 0.264 277 T C 0.780 175.397 174.700 -0.138 0.000 1.042 277 T CA 0.995 63.062 62.100 -0.055 0.000 1.140 277 T CB -0.088 68.755 68.868 -0.042 0.000 0.870 277 T HN 0.047 nan 8.240 nan 0.000 0.445 278 L N 0.511 121.587 121.223 -0.246 0.000 2.358 278 L HA 0.462 4.806 4.340 0.006 0.000 0.268 278 L C 0.083 176.645 176.870 -0.513 0.000 1.032 278 L CA -1.028 53.647 54.840 -0.274 0.000 0.805 278 L CB 0.950 42.872 42.059 -0.229 0.000 1.253 278 L HN 0.240 nan 8.230 nan 0.000 0.452 279 H N 0.077 119.008 119.070 -0.232 0.000 2.621 279 H HA 0.253 4.813 4.556 0.007 0.000 0.360 279 H C 0.292 175.441 175.328 -0.300 0.000 1.163 279 H CA -0.518 55.371 56.048 -0.264 0.000 1.194 279 H CB 1.966 31.658 29.762 -0.117 0.000 1.649 279 H HN 0.453 nan 8.280 nan 0.000 0.532 280 F N 0.524 120.527 119.950 0.089 0.000 2.161 280 F HA -0.145 4.385 4.527 0.004 0.000 0.300 280 F C 1.034 176.844 175.800 0.018 0.000 1.089 280 F CA 0.867 58.884 58.000 0.028 0.000 1.282 280 F CB -0.305 38.705 39.000 0.017 0.000 1.010 280 F HN 0.363 nan 8.300 nan 0.000 0.485 281 N N 0.707 119.509 118.700 0.170 0.000 2.444 281 N HA 0.049 4.792 4.740 0.006 0.000 0.271 281 N C 0.979 176.509 175.510 0.034 0.000 1.069 281 N CA -0.160 52.931 53.050 0.069 0.000 0.965 281 N CB 0.951 39.449 38.487 0.019 0.000 1.092 281 N HN 0.167 nan 8.380 nan 0.000 0.476 282 E N 1.349 121.558 120.200 0.015 0.000 2.209 282 E HA -0.203 4.150 4.350 0.006 0.000 0.196 282 E C 1.165 177.753 176.600 -0.020 0.000 0.993 282 E CA 1.388 57.786 56.400 -0.004 0.000 0.819 282 E CB 0.205 29.900 29.700 -0.009 0.000 0.745 282 E HN 0.743 nan 8.360 nan 0.000 0.477 283 T N -1.894 112.641 114.554 -0.031 0.000 3.081 283 T HA 0.044 4.398 4.350 0.006 0.000 0.250 283 T C 0.216 174.866 174.700 -0.083 0.000 1.100 283 T CA -0.230 61.839 62.100 -0.052 0.000 1.038 283 T CB 0.084 68.922 68.868 -0.050 0.000 0.962 283 T HN -0.102 nan 8.240 nan 0.000 0.516 284 D N 2.656 122.997 120.400 -0.098 0.000 2.339 284 D HA 0.613 5.256 4.640 0.006 0.000 0.256 284 D C -0.320 175.837 176.300 -0.238 0.000 1.214 284 D CA 0.350 54.232 54.000 -0.196 0.000 0.877 284 D CB 0.994 41.638 40.800 -0.261 0.000 1.111 284 D HN 0.584 nan 8.370 nan 0.000 0.478 285 A N 2.867 125.536 122.820 -0.251 0.000 2.577 285 A HA 0.397 4.720 4.320 0.006 0.000 0.297 285 A C -0.546 176.869 177.584 -0.280 0.000 1.060 285 A CA -0.763 51.140 52.037 -0.224 0.000 0.697 285 A CB 0.730 19.649 19.000 -0.136 0.000 1.281 285 A HN 0.456 nan 8.150 nan 0.000 0.402 286 L N 2.128 123.146 121.223 -0.342 0.000 2.506 286 L HA 0.219 4.563 4.340 0.006 0.000 0.281 286 L C 1.582 178.281 176.870 -0.284 0.000 1.228 286 L CA 0.254 54.857 54.840 -0.395 0.000 0.850 286 L CB 0.477 42.224 42.059 -0.521 0.000 1.110 286 L HN 0.973 nan 8.230 nan 0.000 0.496 287 T N -2.236 112.181 114.554 -0.228 0.000 2.754 287 T HA 0.053 4.407 4.350 0.006 0.000 0.286 287 T C 0.781 175.397 174.700 -0.140 0.000 0.997 287 T CA -0.730 61.277 62.100 -0.154 0.000 0.982 287 T CB 0.890 69.692 68.868 -0.111 0.000 1.027 287 T HN 0.521 nan 8.240 nan 0.000 0.529 288 D N 0.112 120.457 120.400 -0.092 0.000 2.149 288 D HA -0.090 4.554 4.640 0.006 0.000 0.198 288 D C 2.238 178.522 176.300 -0.026 0.000 0.990 288 D CA 1.537 55.500 54.000 -0.061 0.000 0.839 288 D CB -0.464 40.315 40.800 -0.035 0.000 0.948 288 D HN 0.582 nan 8.370 nan 0.000 0.460 289 S N -0.499 115.193 115.700 -0.013 0.000 2.377 289 S HA -0.112 4.361 4.470 0.006 0.000 0.223 289 S C 1.830 176.478 174.600 0.079 0.000 1.030 289 S CA 0.860 59.079 58.200 0.033 0.000 0.970 289 S CB -0.016 63.194 63.200 0.016 0.000 0.830 289 S HN 0.208 nan 8.310 nan 0.000 0.473 290 Q N 0.380 120.200 119.800 0.032 0.000 2.061 290 Q HA -0.105 4.238 4.340 0.006 0.000 0.204 290 Q C 2.493 178.564 176.000 0.117 0.000 0.984 290 Q CA 1.532 57.395 55.803 0.101 0.000 0.846 290 Q CB -0.201 28.493 28.738 -0.073 0.000 0.902 290 Q HN 0.485 nan 8.270 nan 0.000 0.421 291 R N -0.243 120.211 120.500 -0.078 0.000 2.091 291 R HA -0.128 4.216 4.340 0.006 0.000 0.238 291 R C 2.370 178.739 176.300 0.115 0.000 1.136 291 R CA 1.234 57.247 56.100 -0.144 0.000 0.959 291 R CB -0.525 29.558 30.300 -0.360 0.000 0.856 291 R HN 0.345 nan 8.270 nan 0.000 0.437 292 G N -0.197 108.674 108.800 0.118 0.000 2.418 292 G HA2 -0.318 3.646 3.960 0.006 0.000 0.217 292 G HA3 -0.318 3.646 3.960 0.006 0.000 0.217 292 G C 1.210 176.237 174.900 0.212 0.000 1.158 292 G CA 0.572 45.766 45.100 0.156 0.000 0.771 292 G HN 0.331 nan 8.290 nan 0.000 0.545 293 Y N 0.675 121.053 120.300 0.130 0.000 2.163 293 Y HA -0.010 4.543 4.550 0.006 0.000 0.288 293 Y C 2.753 178.784 175.900 0.218 0.000 1.136 293 Y CA 1.546 59.741 58.100 0.158 0.000 1.147 293 Y CB -0.448 38.107 38.460 0.158 0.000 0.987 293 Y HN 0.048 nan 8.280 nan 0.000 0.509 294 V N 0.267 120.315 119.914 0.225 0.000 2.626 294 V HA -0.209 3.915 4.120 0.006 0.000 0.252 294 V C 1.840 178.054 176.094 0.201 0.000 1.067 294 V CA 2.271 64.685 62.300 0.190 0.000 1.081 294 V CB -0.335 31.630 31.823 0.237 0.000 0.686 294 V HN 0.533 nan 8.190 nan 0.000 0.468 295 E N 0.358 120.691 120.200 0.221 0.000 2.051 295 E HA -0.148 4.205 4.350 0.006 0.000 0.192 295 E C 2.320 179.032 176.600 0.186 0.000 0.991 295 E CA 1.470 57.997 56.400 0.211 0.000 0.799 295 E CB -0.400 29.422 29.700 0.203 0.000 0.748 295 E HN 0.699 nan 8.360 nan 0.000 0.449 296 A N 1.001 123.882 122.820 0.102 0.000 1.898 296 A HA -0.198 4.126 4.320 0.006 0.000 0.216 296 A C 2.107 179.705 177.584 0.024 0.000 1.181 296 A CA 1.117 53.188 52.037 0.056 0.000 0.620 296 A CB -0.285 18.732 19.000 0.027 0.000 0.819 296 A HN 0.102 nan 8.150 nan 0.000 0.442 297 Q N -1.539 118.219 119.800 -0.071 0.000 2.119 297 Q HA -0.123 4.220 4.340 0.006 0.000 0.201 297 Q C 1.869 177.955 176.000 0.143 0.000 0.972 297 Q CA 1.283 57.056 55.803 -0.049 0.000 0.847 297 Q CB -0.509 28.088 28.738 -0.235 0.000 0.903 297 Q HN 0.738 nan 8.270 nan 0.000 0.433 298 F N 1.964 121.954 119.950 0.067 0.000 2.113 298 F HA -0.175 4.355 4.527 0.005 0.000 0.297 298 F C 2.422 178.308 175.800 0.144 0.000 1.103 298 F CA 1.643 59.721 58.000 0.129 0.000 1.248 298 F CB -0.076 38.984 39.000 0.101 0.000 0.999 298 F HN -0.047 nan 8.300 nan 0.000 0.475 299 K N 0.147 120.652 120.400 0.175 0.000 2.032 299 K HA -0.237 4.086 4.320 0.006 0.000 0.209 299 K C 2.151 178.766 176.600 0.025 0.000 1.048 299 K CA 1.868 58.192 56.287 0.061 0.000 0.927 299 K CB -0.586 31.980 32.500 0.111 0.000 0.712 299 K HN 0.375 nan 8.250 nan 0.000 0.441 300 L N 0.655 121.916 121.223 0.064 0.000 2.046 300 L HA -0.096 4.247 4.340 0.006 0.000 0.208 300 L C 2.035 178.964 176.870 0.098 0.000 1.077 300 L CA 1.615 56.498 54.840 0.071 0.000 0.747 300 L CB -0.752 41.341 42.059 0.056 0.000 0.896 300 L HN 0.262 nan 8.230 nan 0.000 0.432 301 F N 0.627 120.568 119.950 -0.016 0.000 2.102 301 F HA -0.205 4.325 4.527 0.005 0.000 0.298 301 F C 2.289 178.138 175.800 0.083 0.000 1.105 301 F CA 1.880 59.892 58.000 0.020 0.000 1.239 301 F CB -0.462 38.504 39.000 -0.056 0.000 0.991 301 F HN 0.232 nan 8.300 nan 0.000 0.474 302 N N 0.101 118.714 118.700 -0.145 0.000 2.166 302 N HA -0.158 4.586 4.740 0.006 0.000 0.186 302 N C 2.039 177.476 175.510 -0.121 0.000 1.019 302 N CA 1.512 54.438 53.050 -0.207 0.000 0.856 302 N CB -0.608 37.725 38.487 -0.256 0.000 0.993 302 N HN 0.278 nan 8.380 nan 0.000 0.426 303 S N 0.184 115.849 115.700 -0.059 0.000 2.355 303 S HA -0.124 4.350 4.470 0.006 0.000 0.222 303 S C 1.585 176.179 174.600 -0.009 0.000 1.031 303 S CA 0.662 58.852 58.200 -0.016 0.000 0.993 303 S CB -0.334 62.878 63.200 0.019 0.000 0.859 303 S HN 0.546 nan 8.310 nan 0.000 0.453 304 W N 1.214 122.417 121.300 -0.163 0.000 2.318 304 W HA -0.261 4.402 4.660 0.005 0.000 0.313 304 W C 2.107 178.539 176.519 -0.145 0.000 1.221 304 W CA 1.653 58.906 57.345 -0.154 0.000 1.266 304 W CB -0.625 28.722 29.460 -0.188 0.000 1.150 304 W HN 0.374 nan 8.180 nan 0.000 0.496 305 Y N 0.837 120.941 120.300 -0.326 0.000 2.200 305 Y HA -0.120 4.434 4.550 0.006 0.000 0.290 305 Y C 2.417 178.177 175.900 -0.233 0.000 1.137 305 Y CA 2.596 60.470 58.100 -0.376 0.000 1.163 305 Y CB -1.056 37.124 38.460 -0.467 0.000 0.988 305 Y HN 0.001 nan 8.280 nan 0.000 0.518 306 A N -0.141 122.612 122.820 -0.111 0.000 1.917 306 A HA -0.275 4.048 4.320 0.006 0.000 0.219 306 A C 1.986 179.438 177.584 -0.221 0.000 1.182 306 A CA 2.287 54.247 52.037 -0.128 0.000 0.633 306 A CB -1.020 17.944 19.000 -0.059 0.000 0.819 306 A HN 0.568 nan 8.150 nan 0.000 0.448 307 D N -2.014 118.232 120.400 -0.256 0.000 2.091 307 D HA -0.153 4.491 4.640 0.006 0.000 0.199 307 D C 1.694 177.790 176.300 -0.341 0.000 0.980 307 D CA 1.297 55.140 54.000 -0.261 0.000 0.831 307 D CB -0.413 40.249 40.800 -0.230 0.000 0.987 307 D HN 0.593 nan 8.370 nan 0.000 0.460 308 W N 1.282 122.100 121.300 -0.804 0.000 2.363 308 W HA -0.141 4.522 4.660 0.005 0.000 0.296 308 W C 2.450 178.603 176.519 -0.610 0.000 1.212 308 W CA 2.614 59.447 57.345 -0.854 0.000 1.260 308 W CB -0.360 28.131 29.460 -1.615 0.000 1.131 308 W HN 0.079 nan 8.180 nan 0.000 0.530 309 S N -0.922 114.453 115.700 -0.542 0.000 2.489 309 S HA 0.067 4.540 4.470 0.006 0.000 0.228 309 S C 0.634 174.956 174.600 -0.462 0.000 0.995 309 S CA 0.721 58.553 58.200 -0.613 0.000 0.934 309 S CB 0.038 62.812 63.200 -0.711 0.000 0.771 309 S HN 0.308 nan 8.310 nan 0.000 0.522 310 K N 0.000 120.178 120.400 -0.370 0.000 2.780 310 K HA 0.000 4.323 4.320 0.006 0.000 0.191 310 K CA 0.000 56.117 56.287 -0.283 0.000 0.838 310 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543