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 1se8_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGXNHVYLIG ALARDPELRY TGNGXAVFEA TVAGEDRVXX XXXXXRNLPW DATA SEQUENCE YHRVSILGKP AEWQAERNLK GGDAVVVEGT LEYRQWEXXX XXKRSAVNVK DATA SEQUENCE ALRXEQLGTQ PELIQDAGGG VRXSGAXNEV LVLGNVTRDP EIRYTPAGDA DATA SEQUENCE VLSLSIAVNE NYQDRQGQRQ EKVHYIDATL WRDLAENXKE LRKGDPVXIX DATA SEQUENCE GRLVNEGWTX XXXXXRNSTR VEATRVEALA R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.294 176.300 -0.010 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 7 H N 0.256 119.232 119.070 -0.157 0.000 2.759 7 H HA 0.669 5.226 4.556 0.001 0.000 0.354 7 H C -0.837 174.262 175.328 -0.382 0.000 1.074 7 H CA -0.864 55.008 56.048 -0.294 0.000 1.226 7 H CB 2.100 31.728 29.762 -0.224 0.000 1.648 7 H HN 0.022 nan 8.280 nan 0.000 0.529 8 V N 3.474 123.136 119.914 -0.420 0.000 2.588 8 V HA 0.309 4.430 4.120 0.001 0.000 0.304 8 V C -1.212 174.521 176.094 -0.602 0.000 1.042 8 V CA -0.904 61.158 62.300 -0.398 0.000 0.877 8 V CB 1.151 32.810 31.823 -0.274 0.000 0.996 8 V HN 0.656 nan 8.190 nan 0.000 0.425 9 Y N 4.635 124.903 120.300 -0.054 0.000 2.350 9 Y HA 0.761 5.311 4.550 0.001 0.000 0.338 9 Y C -0.229 175.631 175.900 -0.067 0.000 0.961 9 Y CA -0.806 57.270 58.100 -0.040 0.000 1.100 9 Y CB 1.746 40.189 38.460 -0.029 0.000 1.179 9 Y HN 0.408 nan 8.280 nan 0.000 0.454 10 L N 5.091 126.376 121.223 0.103 0.000 2.386 10 L HA 0.650 4.990 4.340 0.001 0.000 0.271 10 L C -0.916 176.071 176.870 0.194 0.000 0.993 10 L CA -0.789 54.102 54.840 0.085 0.000 0.819 10 L CB 2.418 44.511 42.059 0.057 0.000 1.294 10 L HN 0.560 nan 8.230 nan 0.000 0.414 11 I N 1.992 122.721 120.570 0.264 0.000 2.410 11 I HA 0.740 4.911 4.170 0.001 0.000 0.286 11 I C 0.227 176.538 176.117 0.324 0.000 1.009 11 I CA -0.235 61.207 61.300 0.237 0.000 1.111 11 I CB 1.885 39.979 38.000 0.157 0.000 1.262 11 I HN 0.720 nan 8.210 nan 0.000 0.443 12 G N 3.809 112.743 108.800 0.224 0.000 2.645 12 G HA2 0.747 4.708 3.960 0.001 0.000 0.292 12 G HA3 0.747 4.708 3.960 0.001 0.000 0.292 12 G C -1.806 173.090 174.900 -0.007 0.000 1.415 12 G CA -0.604 44.533 45.100 0.061 0.000 0.785 12 G HN 0.687 nan 8.290 nan 0.000 0.483 13 A N -0.405 122.345 122.820 -0.116 0.000 2.304 13 A HA 0.725 5.046 4.320 0.001 0.000 0.301 13 A C 0.199 177.752 177.584 -0.051 0.000 1.132 13 A CA -0.530 51.462 52.037 -0.074 0.000 0.819 13 A CB 0.445 19.381 19.000 -0.107 0.000 1.094 13 A HN 0.705 nan 8.150 nan 0.000 0.492 14 L N 2.117 123.341 121.223 0.001 0.000 2.477 14 L HA 0.160 4.500 4.340 0.001 0.000 0.272 14 L C 1.604 178.474 176.870 -0.001 0.000 1.157 14 L CA -0.115 54.738 54.840 0.021 0.000 0.889 14 L CB 0.774 42.863 42.059 0.049 0.000 1.158 14 L HN 0.934 nan 8.230 nan 0.000 0.473 15 A N 5.363 128.188 122.820 0.009 0.000 2.014 15 A HA -0.017 4.303 4.320 0.001 0.000 0.218 15 A C 0.988 178.594 177.584 0.036 0.000 1.163 15 A CA 1.002 53.059 52.037 0.033 0.000 0.652 15 A CB -0.044 19.034 19.000 0.130 0.000 0.808 15 A HN 0.890 nan 8.150 nan 0.000 0.449 16 R N -1.865 118.648 120.500 0.023 0.000 2.762 16 R HA 0.326 4.667 4.340 0.001 0.000 0.271 16 R C -2.036 174.263 176.300 -0.001 0.000 1.038 16 R CA -0.891 55.214 56.100 0.009 0.000 0.906 16 R CB 0.003 30.305 30.300 0.004 0.000 1.259 16 R HN -0.069 nan 8.270 nan 0.000 0.457 17 D N 2.646 123.043 120.400 -0.005 0.000 2.487 17 D HA 0.156 4.797 4.640 0.001 0.000 0.243 17 D C -1.945 174.325 176.300 -0.051 0.000 1.154 17 D CA -0.479 53.516 54.000 -0.008 0.000 0.876 17 D CB 0.521 41.319 40.800 -0.003 0.000 1.161 17 D HN 0.215 nan 8.370 nan 0.000 0.478 18 P HA 0.147 nan 4.420 nan 0.000 0.273 18 P C -0.440 176.699 177.300 -0.269 0.000 1.250 18 P CA -0.169 62.775 63.100 -0.261 0.000 0.793 18 P CB 0.839 32.322 31.700 -0.362 0.000 1.011 19 E N 0.045 119.995 120.200 -0.418 0.000 2.248 19 E HA 0.426 4.777 4.350 0.001 0.000 0.267 19 E C -1.210 175.211 176.600 -0.299 0.000 0.877 19 E CA -0.949 55.295 56.400 -0.259 0.000 0.759 19 E CB 1.919 31.511 29.700 -0.180 0.000 1.182 19 E HN 0.203 nan 8.360 nan 0.000 0.418 20 L N 3.818 124.974 121.223 -0.111 0.000 2.272 20 L HA 0.417 4.758 4.340 0.001 0.000 0.289 20 L C -0.649 176.135 176.870 -0.144 0.000 1.032 20 L CA 0.002 54.793 54.840 -0.082 0.000 0.810 20 L CB 0.272 42.352 42.059 0.036 0.000 1.205 20 L HN 0.447 nan 8.230 nan 0.000 0.422 21 R N 3.376 123.722 120.500 -0.256 0.000 3.045 21 R HA 0.544 4.884 4.340 0.001 0.000 0.245 21 R C -1.533 174.455 176.300 -0.520 0.000 1.333 21 R CA -0.815 55.157 56.100 -0.213 0.000 1.036 21 R CB 1.268 31.520 30.300 -0.079 0.000 1.340 21 R HN 0.485 nan 8.270 nan 0.000 0.488 22 Y N -0.649 119.638 120.300 -0.022 0.000 2.545 22 Y HA 0.278 4.829 4.550 0.002 0.000 0.348 22 Y C 0.793 176.673 175.900 -0.032 0.000 1.002 22 Y CA -0.730 57.356 58.100 -0.024 0.000 1.039 22 Y CB 1.836 40.283 38.460 -0.021 0.000 1.271 22 Y HN 0.625 nan 8.280 nan 0.000 0.467 23 T N -2.287 112.329 114.554 0.103 0.000 2.788 23 T HA 0.268 4.618 4.350 0.001 0.000 0.287 23 T C 1.435 176.166 174.700 0.053 0.000 1.007 23 T CA -0.082 62.044 62.100 0.043 0.000 1.005 23 T CB 0.973 69.850 68.868 0.014 0.000 1.012 23 T HN 0.876 nan 8.240 nan 0.000 0.530 24 G N 0.335 109.146 108.800 0.017 0.000 2.462 24 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 24 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 24 G C 1.298 176.205 174.900 0.011 0.000 1.121 24 G CA 0.415 45.521 45.100 0.010 0.000 0.758 24 G HN 0.744 nan 8.290 nan 0.000 0.559 25 N N 0.022 118.732 118.700 0.016 0.000 2.398 25 N HA 0.362 5.102 4.740 0.001 0.000 0.188 25 N C 0.997 176.521 175.510 0.023 0.000 1.122 25 N CA 0.890 53.949 53.050 0.014 0.000 0.866 25 N CB 0.441 38.934 38.487 0.010 0.000 0.970 25 N HN 0.532 nan 8.380 nan 0.000 0.462 29 V N 2.348 122.086 119.914 -0.292 0.000 2.482 29 V HA 0.535 4.655 4.120 0.001 0.000 0.295 29 V C -0.805 175.233 176.094 -0.094 0.000 1.026 29 V CA -0.310 61.906 62.300 -0.140 0.000 0.856 29 V CB 1.455 33.208 31.823 -0.116 0.000 1.001 29 V HN 0.972 nan 8.190 nan 0.000 0.424 30 F N 4.096 123.955 119.950 -0.153 0.000 2.410 30 F HA 0.639 5.166 4.527 0.001 0.000 0.349 30 F C 0.266 176.026 175.800 -0.066 0.000 1.117 30 F CA 0.062 57.998 58.000 -0.107 0.000 1.104 30 F CB 1.003 39.955 39.000 -0.081 0.000 1.122 30 F HN 0.533 nan 8.300 nan 0.000 0.483 31 E N 4.752 124.594 120.200 -0.597 0.000 2.224 31 E HA 0.703 5.054 4.350 0.001 0.000 0.265 31 E C -1.350 174.935 176.600 -0.525 0.000 0.878 31 E CA -0.984 55.184 56.400 -0.387 0.000 0.759 31 E CB 1.882 31.451 29.700 -0.218 0.000 1.164 31 E HN 0.713 nan 8.360 nan 0.000 0.414 32 A N 2.224 124.884 122.820 -0.267 0.000 2.475 32 A HA 0.679 4.999 4.320 0.001 0.000 0.301 32 A C -0.691 176.895 177.584 0.002 0.000 1.059 32 A CA -0.698 51.252 52.037 -0.145 0.000 0.710 32 A CB 1.886 20.873 19.000 -0.022 0.000 1.288 32 A HN 0.448 nan 8.150 nan 0.000 0.408 33 T N 1.606 116.178 114.554 0.029 0.000 2.749 33 T HA 0.506 4.857 4.350 0.001 0.000 0.287 33 T C -0.386 174.377 174.700 0.106 0.000 0.970 33 T CA -0.164 61.994 62.100 0.096 0.000 0.980 33 T CB 0.795 69.728 68.868 0.109 0.000 0.924 33 T HN 0.470 nan 8.240 nan 0.000 0.456 34 V N 2.973 122.989 119.914 0.169 0.000 2.427 34 V HA 0.823 4.944 4.120 0.001 0.000 0.286 34 V C 0.120 176.273 176.094 0.098 0.000 1.034 34 V CA -0.729 61.674 62.300 0.171 0.000 0.893 34 V CB 1.236 33.236 31.823 0.295 0.000 0.982 34 V HN 1.055 nan 8.190 nan 0.000 0.452 35 A N 3.427 126.067 122.820 -0.300 0.000 2.422 35 A HA 0.997 5.318 4.320 0.001 0.000 0.302 35 A C -0.131 176.693 177.584 -1.267 0.000 1.041 35 A CA 0.033 51.505 52.037 -0.941 0.000 0.708 35 A CB 2.030 20.353 19.000 -1.129 0.000 1.257 35 A HN 1.239 nan 8.150 nan 0.000 0.414 36 G N 0.385 107.954 108.800 -2.051 0.000 2.645 36 G HA2 0.696 4.656 3.960 0.001 0.000 0.292 36 G HA3 0.696 4.656 3.960 0.001 0.000 0.292 36 G C -1.538 172.598 174.900 -1.273 0.000 1.415 36 G CA -0.348 43.834 45.100 -1.529 0.000 0.785 36 G HN 1.073 nan 8.290 nan 0.000 0.483 37 E N 0.066 119.936 120.200 -0.550 0.000 2.290 37 E HA 0.481 4.831 4.350 0.001 0.000 0.274 37 E C -1.751 174.868 176.600 0.031 0.000 0.889 37 E CA -0.976 55.302 56.400 -0.203 0.000 0.760 37 E CB 2.629 32.248 29.700 -0.136 0.000 1.206 37 E HN 0.435 nan 8.360 nan 0.000 0.419 38 D N 2.954 123.468 120.400 0.190 0.000 2.252 38 D HA 0.201 4.842 4.640 0.001 0.000 0.245 38 D C -0.248 176.113 176.300 0.102 0.000 1.009 38 D CA -0.964 53.136 54.000 0.167 0.000 0.870 38 D CB 1.698 42.636 40.800 0.231 0.000 1.251 38 D HN 0.511 nan 8.370 nan 0.000 0.460 39 R N 0.351 120.892 120.500 0.068 0.000 2.351 39 R HA 0.470 4.810 4.340 0.001 0.000 0.321 39 R C -0.669 175.659 176.300 0.046 0.000 1.182 39 R CA -0.370 55.757 56.100 0.045 0.000 1.011 39 R CB 0.245 30.563 30.300 0.030 0.000 1.048 39 R HN 0.219 nan 8.270 nan 0.000 0.490 49 N N 1.545 120.255 118.700 0.016 0.000 2.415 49 N HA 0.125 4.866 4.740 0.001 0.000 0.250 49 N C -1.131 174.400 175.510 0.034 0.000 1.127 49 N CA -0.080 52.984 53.050 0.023 0.000 0.945 49 N CB 0.707 39.198 38.487 0.007 0.000 1.196 49 N HN 0.234 nan 8.380 nan 0.000 0.499 50 L N 6.007 127.270 121.223 0.066 0.000 2.265 50 L HA 0.517 4.858 4.340 0.001 0.000 0.289 50 L C -2.223 174.724 176.870 0.129 0.000 1.033 50 L CA -2.313 52.586 54.840 0.099 0.000 0.814 50 L CB 1.066 43.198 42.059 0.121 0.000 1.203 50 L HN 0.310 nan 8.230 nan 0.000 0.423 51 P HA 0.308 nan 4.420 nan 0.000 0.277 51 P C -1.344 176.053 177.300 0.162 0.000 1.240 51 P CA -0.264 62.845 63.100 0.015 0.000 0.798 51 P CB 0.584 32.343 31.700 0.098 0.000 0.979 52 W N 1.184 122.483 121.300 -0.003 0.000 3.167 52 W HA 0.542 5.202 4.660 0.001 0.000 0.324 52 W C -2.375 174.022 176.519 -0.203 0.000 1.230 52 W CA -0.826 56.493 57.345 -0.042 0.000 1.184 52 W CB 0.594 30.019 29.460 -0.058 0.000 1.414 52 W HN 0.269 nan 8.180 nan 0.000 0.551 53 Y N 1.911 122.176 120.300 -0.059 0.000 2.332 53 Y HA 0.368 4.918 4.550 0.001 0.000 0.325 53 Y C -0.305 175.486 175.900 -0.182 0.000 1.054 53 Y CA -0.728 57.334 58.100 -0.063 0.000 1.119 53 Y CB 1.437 39.856 38.460 -0.069 0.000 1.168 53 Y HN 0.321 nan 8.280 nan 0.000 0.439 54 H N 2.533 121.844 119.070 0.401 0.000 2.589 54 H HA 0.450 5.006 4.556 0.001 0.000 0.351 54 H C -0.378 175.059 175.328 0.181 0.000 1.074 54 H CA -0.993 55.209 56.048 0.257 0.000 1.203 54 H CB 1.937 31.818 29.762 0.198 0.000 1.558 54 H HN 0.584 nan 8.280 nan 0.000 0.522 55 R N 1.833 122.482 120.500 0.249 0.000 2.401 55 R HA 0.319 4.659 4.340 0.001 0.000 0.299 55 R C -0.457 175.918 176.300 0.125 0.000 1.064 55 R CA -0.419 55.767 56.100 0.143 0.000 1.000 55 R CB 0.784 31.138 30.300 0.090 0.000 0.973 55 R HN 0.168 nan 8.270 nan 0.000 0.438 56 V N 2.335 122.310 119.914 0.103 0.000 2.495 56 V HA 0.293 4.414 4.120 0.001 0.000 0.298 56 V C -0.208 175.935 176.094 0.082 0.000 1.031 56 V CA -0.571 61.787 62.300 0.095 0.000 0.871 56 V CB 2.081 33.982 31.823 0.129 0.000 0.988 56 V HN 0.768 nan 8.190 nan 0.000 0.432 57 S N 5.032 120.773 115.700 0.068 0.000 2.513 57 S HA 0.777 5.248 4.470 0.001 0.000 0.299 57 S C -0.639 174.015 174.600 0.089 0.000 1.087 57 S CA -0.490 57.751 58.200 0.067 0.000 1.012 57 S CB 1.629 64.837 63.200 0.014 0.000 1.044 57 S HN 0.527 nan 8.310 nan 0.000 0.485 58 I N 2.713 123.364 120.570 0.135 0.000 2.545 58 I HA 0.485 4.656 4.170 0.001 0.000 0.292 58 I C -1.099 175.031 176.117 0.022 0.000 1.040 58 I CA -0.738 60.606 61.300 0.073 0.000 1.068 58 I CB 1.593 39.635 38.000 0.069 0.000 1.251 58 I HN 0.329 nan 8.210 nan 0.000 0.424 59 L N 4.399 125.601 121.223 -0.036 0.000 2.333 59 L HA 0.889 5.230 4.340 0.001 0.000 0.269 59 L C 0.730 177.527 176.870 -0.122 0.000 1.010 59 L CA -0.523 54.276 54.840 -0.069 0.000 0.818 59 L CB 1.576 43.601 42.059 -0.058 0.000 1.306 59 L HN 0.890 nan 8.230 nan 0.000 0.430 60 G N 1.227 109.947 108.800 -0.134 0.000 2.553 60 G HA2 -0.238 3.723 3.960 0.001 0.000 0.242 60 G HA3 -0.238 3.723 3.960 0.001 0.000 0.242 60 G C 0.587 175.307 174.900 -0.300 0.000 1.277 60 G CA -0.035 44.961 45.100 -0.174 0.000 0.910 60 G HN 0.569 nan 8.290 nan 0.000 0.576 61 K N 1.149 121.283 120.400 -0.444 0.000 2.063 61 K HA -0.071 4.249 4.320 0.001 0.000 0.208 61 K C 0.243 176.062 176.600 -1.302 0.000 1.048 61 K CA 2.300 58.083 56.287 -0.840 0.000 0.928 61 K CB -1.381 30.556 32.500 -0.938 0.000 0.713 61 K HN 0.323 nan 8.250 nan 0.000 0.442 62 P HA -0.155 nan 4.420 nan 0.000 0.217 62 P C 1.155 178.293 177.300 -0.270 0.000 1.148 62 P CA 1.765 64.581 63.100 -0.474 0.000 0.828 62 P CB -0.045 31.548 31.700 -0.179 0.000 0.783 63 A N 0.031 122.690 122.820 -0.268 0.000 1.877 63 A HA -0.235 4.086 4.320 0.001 0.000 0.216 63 A C 2.140 179.629 177.584 -0.159 0.000 1.186 63 A CA 1.637 53.580 52.037 -0.157 0.000 0.620 63 A CB -1.116 17.834 19.000 -0.084 0.000 0.822 63 A HN 0.196 nan 8.150 nan 0.000 0.443 64 E N -0.995 119.085 120.200 -0.201 0.000 2.077 64 E HA -0.216 4.135 4.350 0.001 0.000 0.193 64 E C 1.895 178.510 176.600 0.025 0.000 0.989 64 E CA 1.193 57.539 56.400 -0.091 0.000 0.800 64 E CB -0.280 29.359 29.700 -0.101 0.000 0.746 64 E HN 0.847 nan 8.360 nan 0.000 0.452 65 W N 1.458 122.716 121.300 -0.069 0.000 2.338 65 W HA -0.175 4.486 4.660 0.001 0.000 0.304 65 W C 2.463 178.894 176.519 -0.147 0.000 1.212 65 W CA 0.889 58.184 57.345 -0.083 0.000 1.264 65 W CB -1.190 28.227 29.460 -0.072 0.000 1.142 65 W HN 0.194 nan 8.180 nan 0.000 0.512 66 Q N 0.613 120.382 119.800 -0.051 0.000 2.050 66 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 66 Q C 2.305 178.097 176.000 -0.346 0.000 0.980 66 Q CA 2.632 58.233 55.803 -0.337 0.000 0.840 66 Q CB -0.921 27.345 28.738 -0.787 0.000 0.898 66 Q HN 0.087 nan 8.270 nan 0.000 0.424 67 A N 0.486 123.153 122.820 -0.255 0.000 1.948 67 A HA -0.249 4.071 4.320 0.001 0.000 0.220 67 A C 1.895 179.519 177.584 0.067 0.000 1.177 67 A CA 1.818 53.887 52.037 0.054 0.000 0.636 67 A CB -0.653 18.450 19.000 0.171 0.000 0.815 67 A HN 0.594 nan 8.150 nan 0.000 0.449 68 E N -0.682 119.548 120.200 0.050 0.000 2.204 68 E HA -0.163 4.188 4.350 0.001 0.000 0.195 68 E C 2.085 178.709 176.600 0.040 0.000 0.990 68 E CA 0.823 57.260 56.400 0.062 0.000 0.821 68 E CB -0.138 29.614 29.700 0.086 0.000 0.750 68 E HN 0.564 nan 8.360 nan 0.000 0.477 69 R N 0.670 121.179 120.500 0.016 0.000 2.237 69 R HA -0.049 4.291 4.340 0.001 0.000 0.219 69 R C 0.601 176.923 176.300 0.035 0.000 1.080 69 R CA 0.422 56.529 56.100 0.011 0.000 0.995 69 R CB -0.187 30.104 30.300 -0.015 0.000 0.875 69 R HN 0.071 nan 8.270 nan 0.000 0.462 70 N N 0.448 119.185 118.700 0.061 0.000 2.721 70 N HA -0.176 4.565 4.740 0.001 0.000 0.249 70 N C -0.996 174.564 175.510 0.083 0.000 1.072 70 N CA 0.427 53.525 53.050 0.081 0.000 0.710 70 N CB -1.034 37.488 38.487 0.060 0.000 0.993 70 N HN 0.168 nan 8.380 nan 0.000 0.547 71 L N -0.397 120.888 121.223 0.104 0.000 2.483 71 L HA 0.106 4.446 4.340 0.001 0.000 0.276 71 L C 1.039 177.971 176.870 0.103 0.000 1.213 71 L CA 0.488 55.389 54.840 0.101 0.000 0.843 71 L CB 0.400 42.531 42.059 0.121 0.000 1.107 71 L HN 0.169 nan 8.230 nan 0.000 0.487 72 K N 0.774 121.217 120.400 0.071 0.000 2.395 72 K HA 0.498 4.818 4.320 0.001 0.000 0.245 72 K C -0.129 176.495 176.600 0.041 0.000 1.017 72 K CA -0.941 55.378 56.287 0.052 0.000 0.852 72 K CB 1.294 33.816 32.500 0.037 0.000 1.311 72 K HN 0.639 nan 8.250 nan 0.000 0.452 73 G N -0.416 108.400 108.800 0.027 0.000 2.321 73 G HA2 0.294 4.255 3.960 0.001 0.000 0.237 73 G HA3 0.294 4.255 3.960 0.001 0.000 0.237 73 G C 0.875 175.783 174.900 0.013 0.000 1.282 73 G CA 0.678 45.788 45.100 0.018 0.000 0.886 73 G HN 0.803 nan 8.290 nan 0.000 0.528 74 G N 2.004 110.806 108.800 0.005 0.000 2.234 74 G HA2 -0.249 3.711 3.960 0.001 0.000 0.235 74 G HA3 -0.249 3.711 3.960 0.001 0.000 0.235 74 G C 0.232 175.132 174.900 0.001 0.000 0.997 74 G CA 0.285 45.383 45.100 -0.004 0.000 0.623 74 G HN 0.793 nan 8.290 nan 0.000 0.514 75 D N 1.630 122.039 120.400 0.015 0.000 2.389 75 D HA 0.569 5.210 4.640 0.001 0.000 0.247 75 D C 0.723 177.036 176.300 0.021 0.000 1.128 75 D CA 0.947 54.960 54.000 0.022 0.000 0.884 75 D CB 1.339 42.162 40.800 0.039 0.000 1.194 75 D HN 0.734 nan 8.370 nan 0.000 0.441 76 A N 1.819 124.651 122.820 0.019 0.000 2.331 76 A HA 0.587 4.907 4.320 0.001 0.000 0.283 76 A C -0.034 177.576 177.584 0.044 0.000 1.142 76 A CA -0.521 51.530 52.037 0.023 0.000 0.812 76 A CB 0.599 19.608 19.000 0.015 0.000 1.074 76 A HN 0.413 nan 8.150 nan 0.000 0.497 77 V N 0.378 120.330 119.914 0.063 0.000 3.007 77 V HA 0.828 4.949 4.120 0.001 0.000 0.311 77 V C -0.431 175.720 176.094 0.095 0.000 1.120 77 V CA -0.851 61.495 62.300 0.078 0.000 0.980 77 V CB 1.128 33.008 31.823 0.095 0.000 1.033 77 V HN 1.121 nan 8.190 nan 0.000 0.429 78 V N 3.270 123.237 119.914 0.087 0.000 2.483 78 V HA 0.814 4.934 4.120 0.001 0.000 0.295 78 V C -0.630 175.528 176.094 0.106 0.000 1.035 78 V CA -0.153 62.209 62.300 0.103 0.000 0.896 78 V CB 1.732 33.606 31.823 0.084 0.000 0.986 78 V HN 0.919 nan 8.190 nan 0.000 0.447 79 V N 6.566 126.554 119.914 0.124 0.000 2.577 79 V HA 0.497 4.617 4.120 0.001 0.000 0.303 79 V C -0.309 175.845 176.094 0.101 0.000 1.042 79 V CA -0.618 61.744 62.300 0.103 0.000 0.872 79 V CB 1.786 33.669 31.823 0.100 0.000 0.998 79 V HN 0.980 nan 8.190 nan 0.000 0.423 80 E N 3.434 123.684 120.200 0.084 0.000 2.166 80 E HA 0.754 5.104 4.350 0.001 0.000 0.275 80 E C -0.176 176.390 176.600 -0.056 0.000 0.941 80 E CA -0.274 56.141 56.400 0.025 0.000 0.784 80 E CB 1.923 31.709 29.700 0.144 0.000 1.115 80 E HN 0.841 nan 8.360 nan 0.000 0.399 81 G N 1.739 110.440 108.800 -0.164 0.000 2.749 81 G HA2 0.576 4.537 3.960 0.001 0.000 0.300 81 G HA3 0.576 4.537 3.960 0.001 0.000 0.300 81 G C -0.921 173.879 174.900 -0.168 0.000 1.352 81 G CA -0.335 44.691 45.100 -0.123 0.000 0.789 81 G HN 0.608 nan 8.290 nan 0.000 0.509 82 T N -1.955 112.507 114.554 -0.153 0.000 2.906 82 T HA 0.692 5.043 4.350 0.001 0.000 0.295 82 T C -0.514 174.060 174.700 -0.210 0.000 1.075 82 T CA -0.740 61.240 62.100 -0.200 0.000 1.005 82 T CB 1.602 70.347 68.868 -0.205 0.000 1.136 82 T HN 0.453 nan 8.240 nan 0.000 0.498 83 L N 1.444 122.520 121.223 -0.245 0.000 2.290 83 L HA 0.565 4.906 4.340 0.001 0.000 0.284 83 L C 0.220 176.892 176.870 -0.330 0.000 1.078 83 L CA -0.559 54.153 54.840 -0.213 0.000 0.815 83 L CB 0.826 42.793 42.059 -0.153 0.000 1.162 83 L HN 0.746 nan 8.230 nan 0.000 0.435 84 E N 2.519 122.610 120.200 -0.182 0.000 2.145 84 E HA 0.213 4.564 4.350 0.001 0.000 0.270 84 E C -1.365 175.324 176.600 0.148 0.000 0.906 84 E CA -0.561 55.769 56.400 -0.117 0.000 0.761 84 E CB 1.102 30.775 29.700 -0.045 0.000 1.116 84 E HN 0.317 nan 8.360 nan 0.000 0.408 85 Y N 5.107 125.568 120.300 0.270 0.000 2.313 85 Y HA 0.374 4.924 4.550 0.001 0.000 0.332 85 Y C -0.446 175.593 175.900 0.233 0.000 1.071 85 Y CA -0.511 57.740 58.100 0.252 0.000 1.169 85 Y CB 0.573 39.192 38.460 0.266 0.000 1.192 85 Y HN 0.526 nan 8.280 nan 0.000 0.487 86 R N 5.603 125.880 120.500 -0.372 0.000 2.744 86 R HA 0.564 4.905 4.340 0.001 0.000 0.279 86 R C -1.883 174.209 176.300 -0.348 0.000 0.977 86 R CA -1.010 54.959 56.100 -0.218 0.000 0.906 86 R CB 2.026 32.355 30.300 0.050 0.000 1.197 86 R HN 0.781 nan 8.270 nan 0.000 0.463 87 Q N 2.717 122.476 119.800 -0.069 0.000 2.331 87 Q HA 0.481 4.822 4.340 0.001 0.000 0.272 87 Q C -1.989 174.147 176.000 0.227 0.000 1.062 87 Q CA -0.794 54.972 55.803 -0.061 0.000 0.806 87 Q CB 1.809 30.556 28.738 0.015 0.000 1.312 87 Q HN 0.774 nan 8.270 nan 0.000 0.431 88 W N 2.641 123.917 121.300 -0.040 0.000 3.003 88 W HA 0.603 5.264 4.660 0.001 0.000 0.362 88 W C -1.074 175.444 176.519 -0.001 0.000 1.213 88 W CA -0.811 56.525 57.345 -0.016 0.000 1.157 88 W CB 0.404 29.849 29.460 -0.025 0.000 1.493 88 W HN 0.429 nan 8.180 nan 0.000 0.589 96 R N 0.530 120.674 120.500 -0.594 0.000 2.854 96 R HA 0.683 5.023 4.340 0.001 0.000 0.271 96 R C -0.939 174.646 176.300 -1.191 0.000 0.994 96 R CA -0.929 54.663 56.100 -0.847 0.000 0.945 96 R CB 2.123 31.799 30.300 -1.041 0.000 1.194 96 R HN 0.892 nan 8.270 nan 0.000 0.476 97 S N -0.584 114.596 115.700 -0.865 0.000 2.607 97 S HA 0.886 5.357 4.470 0.001 0.000 0.273 97 S C -1.413 173.067 174.600 -0.199 0.000 1.148 97 S CA -0.779 57.057 58.200 -0.607 0.000 0.833 97 S CB 2.492 65.544 63.200 -0.246 0.000 1.130 97 S HN 0.790 nan 8.310 nan 0.000 0.470 98 A N 0.737 123.566 122.820 0.014 0.000 2.574 98 A HA 0.770 5.090 4.320 0.001 0.000 0.297 98 A C -1.465 176.195 177.584 0.127 0.000 1.062 98 A CA -0.733 51.417 52.037 0.187 0.000 0.686 98 A CB 1.623 20.839 19.000 0.360 0.000 1.285 98 A HN 1.202 nan 8.150 nan 0.000 0.403 99 V N 3.780 123.795 119.914 0.167 0.000 2.417 99 V HA 0.527 4.647 4.120 0.001 0.000 0.291 99 V C -0.430 175.726 176.094 0.103 0.000 1.024 99 V CA -0.664 61.727 62.300 0.151 0.000 0.861 99 V CB 1.515 33.439 31.823 0.168 0.000 0.985 99 V HN 1.018 nan 8.190 nan 0.000 0.436 100 N N 3.333 122.071 118.700 0.063 0.000 2.405 100 N HA 0.523 5.264 4.740 0.001 0.000 0.285 100 N C -1.299 174.203 175.510 -0.014 0.000 1.262 100 N CA -0.594 52.480 53.050 0.041 0.000 0.773 100 N CB 2.259 40.774 38.487 0.046 0.000 1.490 100 N HN 0.245 nan 8.380 nan 0.000 0.486 101 V N 0.569 120.472 119.914 -0.018 0.000 2.461 101 V HA 0.241 4.362 4.120 0.001 0.000 0.275 101 V C 0.554 176.633 176.094 -0.025 0.000 1.047 101 V CA -0.425 61.845 62.300 -0.051 0.000 0.955 101 V CB 0.557 32.347 31.823 -0.055 0.000 0.988 101 V HN 0.692 nan 8.190 nan 0.000 0.471 102 K N 3.914 124.282 120.400 -0.052 0.000 2.206 102 K HA 0.789 5.110 4.320 0.001 0.000 0.264 102 K C -0.439 176.144 176.600 -0.028 0.000 0.967 102 K CA -0.344 55.924 56.287 -0.033 0.000 0.844 102 K CB 1.602 34.071 32.500 -0.052 0.000 1.099 102 K HN 0.820 nan 8.250 nan 0.000 0.441 103 A N 3.804 126.628 122.820 0.006 0.000 2.437 103 A HA 0.527 4.847 4.320 0.001 0.000 0.292 103 A C -0.042 177.552 177.584 0.016 0.000 1.173 103 A CA -0.788 51.257 52.037 0.012 0.000 0.785 103 A CB 0.980 20.002 19.000 0.037 0.000 1.351 103 A HN 0.806 nan 8.150 nan 0.000 0.431 104 L N -0.713 120.523 121.223 0.022 0.000 2.575 104 L HA 0.324 4.665 4.340 0.001 0.000 0.228 104 L C 1.006 177.894 176.870 0.031 0.000 1.075 104 L CA 0.406 55.264 54.840 0.029 0.000 0.867 104 L CB 0.032 42.121 42.059 0.050 0.000 1.097 104 L HN 0.882 nan 8.230 nan 0.000 0.485 108 Q N 2.889 122.708 119.800 0.031 0.000 2.332 108 Q HA 0.315 4.656 4.340 0.001 0.000 0.263 108 Q C -0.220 175.797 176.000 0.027 0.000 0.979 108 Q CA -0.285 55.538 55.803 0.033 0.000 0.885 108 Q CB 0.718 29.473 28.738 0.029 0.000 1.218 108 Q HN 0.469 nan 8.270 nan 0.000 0.405 109 L N 2.506 123.746 121.223 0.029 0.000 2.452 109 L HA 0.152 4.492 4.340 0.001 0.000 0.267 109 L C 1.425 178.304 176.870 0.016 0.000 1.188 109 L CA 0.160 55.014 54.840 0.023 0.000 0.821 109 L CB 0.408 42.481 42.059 0.024 0.000 1.102 109 L HN 0.957 nan 8.230 nan 0.000 0.470 110 G N 0.205 109.012 108.800 0.012 0.000 2.603 110 G HA2 -0.073 3.888 3.960 0.001 0.000 0.214 110 G HA3 -0.073 3.888 3.960 0.001 0.000 0.214 110 G C 0.691 175.595 174.900 0.007 0.000 1.140 110 G CA 0.105 45.210 45.100 0.008 0.000 0.800 110 G HN 0.541 nan 8.290 nan 0.000 0.533 111 T N 1.056 115.614 114.554 0.008 0.000 2.913 111 T HA 0.392 4.742 4.350 0.001 0.000 0.287 111 T C -0.094 174.609 174.700 0.005 0.000 1.008 111 T CA -0.635 61.469 62.100 0.005 0.000 1.067 111 T CB 1.033 69.904 68.868 0.005 0.000 0.996 111 T HN 0.205 nan 8.240 nan 0.000 0.513 112 Q N 4.404 124.206 119.800 0.002 0.000 2.322 112 Q HA 0.387 4.727 4.340 0.001 0.000 0.256 112 Q C -2.419 173.579 176.000 -0.004 0.000 0.960 112 Q CA -2.137 53.666 55.803 -0.000 0.000 0.934 112 Q CB 0.395 29.133 28.738 -0.001 0.000 1.200 112 Q HN 0.491 nan 8.270 nan 0.000 0.435 113 P HA 0.135 nan 4.420 nan 0.000 0.274 113 P C -0.421 176.867 177.300 -0.020 0.000 1.231 113 P CA -0.196 62.895 63.100 -0.015 0.000 0.790 113 P CB 0.926 32.612 31.700 -0.023 0.000 0.951 114 E N 1.831 122.016 120.200 -0.024 0.000 2.180 114 E HA 0.257 4.608 4.350 0.001 0.000 0.283 114 E C -0.106 176.469 176.600 -0.042 0.000 1.061 114 E CA -0.208 56.176 56.400 -0.027 0.000 0.861 114 E CB 0.469 30.155 29.700 -0.024 0.000 1.056 114 E HN 0.390 nan 8.360 nan 0.000 0.407 115 L N 3.707 124.907 121.223 -0.039 0.000 2.334 115 L HA 0.516 4.856 4.340 0.001 0.000 0.275 115 L C 0.292 177.135 176.870 -0.044 0.000 1.036 115 L CA -0.804 54.005 54.840 -0.051 0.000 0.807 115 L CB 1.028 43.063 42.059 -0.041 0.000 1.231 115 L HN 0.324 nan 8.230 nan 0.000 0.438 116 I N 2.036 122.573 120.570 -0.055 0.000 2.389 116 I HA 0.272 4.442 4.170 0.001 0.000 0.288 116 I C -0.217 175.890 176.117 -0.017 0.000 0.999 116 I CA -0.293 60.986 61.300 -0.035 0.000 1.129 116 I CB 1.785 39.760 38.000 -0.042 0.000 1.288 116 I HN 0.596 nan 8.210 nan 0.000 0.444 117 Q N 4.967 124.764 119.800 -0.005 0.000 2.256 117 Q HA 0.225 4.565 4.340 0.001 0.000 0.254 117 Q C -0.955 175.055 176.000 0.015 0.000 0.916 117 Q CA -0.712 55.095 55.803 0.007 0.000 0.932 117 Q CB 1.394 30.132 28.738 0.001 0.000 1.207 117 Q HN 0.691 nan 8.270 nan 0.000 0.426 118 D N 1.522 121.939 120.400 0.029 0.000 2.437 118 D HA 0.321 4.962 4.640 0.001 0.000 0.259 118 D C 0.384 176.681 176.300 -0.006 0.000 1.118 118 D CA -0.318 53.689 54.000 0.012 0.000 1.017 118 D CB 0.766 41.570 40.800 0.006 0.000 1.120 118 D HN 0.458 nan 8.370 nan 0.000 0.541 119 A N -0.020 122.788 122.820 -0.019 0.000 2.070 119 A HA 0.096 4.416 4.320 0.001 0.000 0.220 119 A C 1.986 179.556 177.584 -0.023 0.000 1.159 119 A CA 1.354 53.379 52.037 -0.020 0.000 0.656 119 A CB -1.282 17.703 19.000 -0.024 0.000 0.800 119 A HN 0.678 nan 8.150 nan 0.000 0.453 120 G N -1.885 106.897 108.800 -0.031 0.000 2.920 120 G HA2 0.339 4.300 3.960 0.001 0.000 0.208 120 G HA3 0.339 4.300 3.960 0.001 0.000 0.208 120 G C 1.183 176.073 174.900 -0.017 0.000 1.159 120 G CA 0.500 45.582 45.100 -0.031 0.000 0.784 120 G HN 1.587 nan 8.290 nan 0.000 0.535 121 G N -1.209 107.586 108.800 -0.008 0.000 2.159 121 G HA2 -0.056 3.904 3.960 0.001 0.000 0.256 121 G HA3 -0.056 3.904 3.960 0.001 0.000 0.256 121 G C 0.759 175.665 174.900 0.011 0.000 0.977 121 G CA 0.332 45.432 45.100 -0.000 0.000 0.652 121 G HN 1.088 nan 8.290 nan 0.000 0.531 122 G N -0.781 108.033 108.800 0.023 0.000 2.503 122 G HA2 0.703 4.663 3.960 0.001 0.000 0.257 122 G HA3 0.703 4.663 3.960 0.001 0.000 0.257 122 G C 0.191 175.136 174.900 0.075 0.000 1.214 122 G CA 0.370 45.508 45.100 0.064 0.000 0.839 122 G HN 1.612 nan 8.290 nan 0.000 0.559 123 V N -0.375 119.574 119.914 0.058 0.000 2.864 123 V HA 0.957 5.077 4.120 0.001 0.000 0.314 123 V C -0.203 175.840 176.094 -0.086 0.000 1.073 123 V CA -1.228 61.072 62.300 0.001 0.000 0.956 123 V CB 1.673 33.483 31.823 -0.022 0.000 1.023 123 V HN 1.180 nan 8.190 nan 0.000 0.435 127 G N 0.010 108.803 108.800 -0.012 0.000 2.246 127 G HA2 0.197 4.157 3.960 0.001 0.000 0.273 127 G HA3 0.197 4.157 3.960 0.001 0.000 0.273 127 G C 0.569 175.497 174.900 0.046 0.000 1.055 127 G CA 0.348 45.459 45.100 0.019 0.000 0.851 127 G HN 1.861 nan 8.290 nan 0.000 0.500 131 E N 2.535 122.702 120.200 -0.055 0.000 2.292 131 E HA 0.648 4.999 4.350 0.001 0.000 0.272 131 E C -1.487 175.125 176.600 0.020 0.000 0.881 131 E CA -0.674 55.740 56.400 0.023 0.000 0.754 131 E CB 1.941 31.708 29.700 0.112 0.000 1.201 131 E HN 0.176 nan 8.360 nan 0.000 0.425 132 V N 4.644 124.558 119.914 0.001 0.000 2.656 132 V HA 0.499 4.620 4.120 0.001 0.000 0.307 132 V C -0.987 175.128 176.094 0.035 0.000 1.051 132 V CA -0.793 61.495 62.300 -0.020 0.000 0.893 132 V CB 1.589 33.371 31.823 -0.070 0.000 0.999 132 V HN 0.570 nan 8.190 nan 0.000 0.426 133 L N 5.596 126.855 121.223 0.060 0.000 2.404 133 L HA 0.812 5.152 4.340 0.001 0.000 0.272 133 L C -0.452 176.442 176.870 0.039 0.000 0.980 133 L CA -0.428 54.464 54.840 0.087 0.000 0.836 133 L CB 1.973 44.140 42.059 0.179 0.000 1.238 133 L HN 0.589 nan 8.230 nan 0.000 0.408 134 V N 1.369 121.287 119.914 0.005 0.000 2.876 134 V HA 0.796 4.917 4.120 0.001 0.000 0.312 134 V C -1.079 175.005 176.094 -0.017 0.000 1.085 134 V CA -0.857 61.423 62.300 -0.034 0.000 0.945 134 V CB 2.309 34.102 31.823 -0.050 0.000 1.017 134 V HN 0.645 nan 8.190 nan 0.000 0.428 135 L N 2.776 123.982 121.223 -0.030 0.000 2.476 135 L HA 0.953 5.293 4.340 0.001 0.000 0.269 135 L C 0.007 176.860 176.870 -0.028 0.000 0.965 135 L CA 0.487 55.317 54.840 -0.017 0.000 0.845 135 L CB 1.541 43.598 42.059 -0.002 0.000 1.259 135 L HN 1.230 nan 8.230 nan 0.000 0.403 136 G N 2.888 111.673 108.800 -0.025 0.000 2.677 136 G HA2 0.354 4.314 3.960 0.001 0.000 0.283 136 G HA3 0.354 4.314 3.960 0.001 0.000 0.283 136 G C -1.909 172.977 174.900 -0.024 0.000 1.221 136 G CA -0.701 44.380 45.100 -0.031 0.000 0.851 136 G HN 0.523 nan 8.290 nan 0.000 0.504 137 N N -1.040 117.645 118.700 -0.025 0.000 2.238 137 N HA 0.546 5.286 4.740 0.001 0.000 0.302 137 N C -0.508 174.995 175.510 -0.011 0.000 1.072 137 N CA -0.545 52.495 53.050 -0.017 0.000 0.792 137 N CB 2.763 41.240 38.487 -0.016 0.000 1.425 137 N HN 0.340 nan 8.380 nan 0.000 0.478 138 V N 1.115 121.022 119.914 -0.012 0.000 2.599 138 V HA -0.001 4.119 4.120 0.001 0.000 0.300 138 V C 1.574 177.665 176.094 -0.004 0.000 1.034 138 V CA 0.586 62.879 62.300 -0.012 0.000 1.115 138 V CB 0.644 32.455 31.823 -0.020 0.000 0.934 138 V HN 1.022 nan 8.190 nan 0.000 0.485 139 T N 2.416 116.971 114.554 0.002 0.000 3.051 139 T HA 0.143 4.494 4.350 0.001 0.000 0.255 139 T C 0.548 175.232 174.700 -0.026 0.000 1.085 139 T CA 0.093 62.198 62.100 0.009 0.000 1.109 139 T CB 0.093 68.982 68.868 0.036 0.000 0.921 139 T HN 0.789 nan 8.240 nan 0.000 0.488 140 R N -0.166 120.312 120.500 -0.038 0.000 2.663 140 R HA 0.488 4.828 4.340 0.001 0.000 0.267 140 R C -2.257 174.015 176.300 -0.047 0.000 1.038 140 R CA -1.004 55.067 56.100 -0.048 0.000 0.886 140 R CB 0.250 30.510 30.300 -0.068 0.000 1.249 140 R HN -0.179 nan 8.270 nan 0.000 0.463 141 D N 3.732 124.105 120.400 -0.044 0.000 2.487 141 D HA 0.111 4.751 4.640 0.001 0.000 0.243 141 D C -1.764 174.503 176.300 -0.055 0.000 1.154 141 D CA -0.339 53.635 54.000 -0.043 0.000 0.876 141 D CB 0.615 41.393 40.800 -0.037 0.000 1.161 141 D HN 0.276 nan 8.370 nan 0.000 0.478 142 P HA 0.064 nan 4.420 nan 0.000 0.272 142 P C -0.424 176.826 177.300 -0.083 0.000 1.230 142 P CA -0.309 62.745 63.100 -0.077 0.000 0.788 142 P CB 0.708 32.361 31.700 -0.078 0.000 0.949 143 E N 1.548 121.685 120.200 -0.106 0.000 2.113 143 E HA 0.396 4.747 4.350 0.001 0.000 0.273 143 E C -1.154 175.361 176.600 -0.142 0.000 0.924 143 E CA -0.809 55.525 56.400 -0.110 0.000 0.764 143 E CB 0.613 30.243 29.700 -0.117 0.000 1.104 143 E HN 0.350 nan 8.360 nan 0.000 0.406 144 I N 4.498 124.993 120.570 -0.124 0.000 2.359 144 I HA 0.388 4.558 4.170 0.001 0.000 0.294 144 I C -0.624 175.390 176.117 -0.171 0.000 0.987 144 I CA -0.465 60.725 61.300 -0.184 0.000 1.225 144 I CB 0.419 38.328 38.000 -0.151 0.000 1.366 144 I HN 0.547 nan 8.210 nan 0.000 0.466 145 R N 5.334 125.657 120.500 -0.296 0.000 2.855 145 R HA 0.487 4.827 4.340 0.001 0.000 0.266 145 R C -1.850 174.204 176.300 -0.411 0.000 1.034 145 R CA -0.908 55.074 56.100 -0.197 0.000 0.944 145 R CB 1.807 32.020 30.300 -0.145 0.000 1.219 145 R HN 0.485 nan 8.270 nan 0.000 0.474 146 Y N -0.426 119.854 120.300 -0.034 0.000 2.425 146 Y HA 0.204 4.755 4.550 0.001 0.000 0.344 146 Y C 0.837 176.755 175.900 0.030 0.000 0.969 146 Y CA -0.617 57.484 58.100 0.001 0.000 1.052 146 Y CB 2.037 40.503 38.460 0.011 0.000 1.215 146 Y HN 0.648 nan 8.280 nan 0.000 0.451 147 T N -0.347 114.327 114.554 0.200 0.000 2.795 147 T HA 0.092 4.442 4.350 0.001 0.000 0.314 147 T C -1.857 172.940 174.700 0.162 0.000 1.069 147 T CA -1.186 61.024 62.100 0.182 0.000 1.071 147 T CB 0.789 69.791 68.868 0.222 0.000 0.988 147 T HN 0.392 nan 8.240 nan 0.000 0.543 148 P HA -0.031 nan 4.420 nan 0.000 0.216 148 P C 1.469 178.818 177.300 0.081 0.000 1.150 148 P CA 1.494 64.647 63.100 0.087 0.000 0.843 148 P CB -0.322 31.419 31.700 0.068 0.000 0.787 149 A N -1.260 121.615 122.820 0.091 0.000 2.209 149 A HA 0.350 4.670 4.320 0.001 0.000 0.212 149 A C 1.618 179.260 177.584 0.097 0.000 1.158 149 A CA 1.015 53.099 52.037 0.079 0.000 0.742 149 A CB -1.263 17.781 19.000 0.073 0.000 0.790 149 A HN 0.277 nan 8.150 nan 0.000 0.472 150 G N -0.597 108.290 108.800 0.144 0.000 2.131 150 G HA2 -0.158 3.803 3.960 0.001 0.000 0.201 150 G HA3 -0.158 3.803 3.960 0.001 0.000 0.201 150 G C -0.549 174.535 174.900 0.306 0.000 1.000 150 G CA 0.029 45.238 45.100 0.182 0.000 0.680 150 G HN 0.437 nan 8.290 nan 0.000 0.514 151 D N 1.160 121.729 120.400 0.282 0.000 2.312 151 D HA 0.539 5.180 4.640 0.001 0.000 0.252 151 D C 0.907 177.336 176.300 0.216 0.000 1.150 151 D CA 0.792 54.961 54.000 0.281 0.000 0.870 151 D CB 1.442 42.418 40.800 0.293 0.000 1.153 151 D HN 0.641 nan 8.370 nan 0.000 0.457 152 A N 2.304 125.171 122.820 0.078 0.000 2.425 152 A HA 0.368 4.688 4.320 0.001 0.000 0.249 152 A C -0.153 177.215 177.584 -0.360 0.000 1.084 152 A CA -0.312 51.477 52.037 -0.414 0.000 0.781 152 A CB 0.829 19.646 19.000 -0.306 0.000 1.019 152 A HN 0.378 nan 8.150 nan 0.000 0.490 153 V N 4.196 123.756 119.914 -0.590 0.000 2.623 153 V HA 0.607 4.728 4.120 0.001 0.000 0.304 153 V C -1.459 174.308 176.094 -0.546 0.000 1.054 153 V CA -0.610 61.250 62.300 -0.734 0.000 0.882 153 V CB 1.554 32.730 31.823 -1.077 0.000 1.002 153 V HN 0.949 nan 8.190 nan 0.000 0.424 154 L N 6.002 126.945 121.223 -0.466 0.000 2.333 154 L HA 0.728 5.069 4.340 0.001 0.000 0.280 154 L C -0.031 176.669 176.870 -0.284 0.000 1.004 154 L CA 0.448 55.099 54.840 -0.315 0.000 0.820 154 L CB 2.329 44.252 42.059 -0.227 0.000 1.247 154 L HN 0.679 nan 8.230 nan 0.000 0.416 155 S N 5.619 121.178 115.700 -0.234 0.000 2.438 155 S HA 0.688 5.159 4.470 0.001 0.000 0.293 155 S C -0.817 173.697 174.600 -0.143 0.000 1.141 155 S CA -0.370 57.715 58.200 -0.192 0.000 1.080 155 S CB 1.098 64.181 63.200 -0.194 0.000 0.978 155 S HN 0.516 nan 8.310 nan 0.000 0.479 156 L N 3.264 124.417 121.223 -0.116 0.000 2.385 156 L HA 0.648 4.988 4.340 0.001 0.000 0.273 156 L C -0.760 176.071 176.870 -0.064 0.000 0.990 156 L CA 0.007 54.796 54.840 -0.084 0.000 0.821 156 L CB 2.024 44.039 42.059 -0.074 0.000 1.279 156 L HN 0.557 nan 8.230 nan 0.000 0.412 157 S N 5.674 121.342 115.700 -0.053 0.000 2.473 157 S HA 0.787 5.258 4.470 0.001 0.000 0.307 157 S C -0.554 174.043 174.600 -0.005 0.000 1.094 157 S CA -0.511 57.672 58.200 -0.029 0.000 1.070 157 S CB 1.135 64.308 63.200 -0.045 0.000 1.019 157 S HN 0.617 nan 8.310 nan 0.000 0.480 158 I N -0.318 120.260 120.570 0.013 0.000 2.740 158 I HA 0.978 5.148 4.170 0.001 0.000 0.303 158 I C -0.491 175.636 176.117 0.017 0.000 1.044 158 I CA -1.383 59.923 61.300 0.010 0.000 1.064 158 I CB 1.854 39.847 38.000 -0.012 0.000 1.249 158 I HN 0.569 nan 8.210 nan 0.000 0.433 159 A N 4.721 127.532 122.820 -0.015 0.000 2.260 159 A HA 0.730 5.051 4.320 0.001 0.000 0.314 159 A C -0.633 176.874 177.584 -0.128 0.000 1.257 159 A CA -0.576 51.384 52.037 -0.129 0.000 0.871 159 A CB 1.021 19.956 19.000 -0.108 0.000 1.166 159 A HN 0.572 nan 8.150 nan 0.000 0.522 160 V N 3.576 123.398 119.914 -0.154 0.000 2.357 160 V HA 0.234 4.355 4.120 0.001 0.000 0.284 160 V C 0.175 176.212 176.094 -0.095 0.000 1.018 160 V CA -0.630 61.621 62.300 -0.081 0.000 0.841 160 V CB 1.151 32.959 31.823 -0.024 0.000 0.991 160 V HN 0.973 nan 8.190 nan 0.000 0.437 161 N N 3.453 122.104 118.700 -0.081 0.000 2.434 161 N HA 0.311 5.051 4.740 0.001 0.000 0.272 161 N C -0.534 174.963 175.510 -0.023 0.000 1.040 161 N CA -0.348 52.652 53.050 -0.084 0.000 0.956 161 N CB 1.040 39.485 38.487 -0.071 0.000 1.108 161 N HN 0.821 nan 8.380 nan 0.000 0.481 162 E N 2.892 123.085 120.200 -0.011 0.000 2.176 162 E HA 0.244 4.595 4.350 0.001 0.000 0.267 162 E C -1.128 175.529 176.600 0.095 0.000 0.893 162 E CA -0.881 55.559 56.400 0.067 0.000 0.761 162 E CB 0.675 30.467 29.700 0.153 0.000 1.133 162 E HN 0.575 nan 8.360 nan 0.000 0.409 163 N N 2.801 121.551 118.700 0.083 0.000 2.524 163 N HA 0.289 5.029 4.740 0.001 0.000 0.283 163 N C -1.021 174.592 175.510 0.172 0.000 1.142 163 N CA 0.051 53.140 53.050 0.065 0.000 0.984 163 N CB 0.873 39.367 38.487 0.012 0.000 1.155 163 N HN 0.459 nan 8.380 nan 0.000 0.467 164 Y N -1.730 118.569 120.300 -0.001 0.000 2.689 164 Y HA 0.435 4.985 4.550 0.000 0.000 0.333 164 Y C -1.501 174.402 175.900 0.005 0.000 1.208 164 Y CA -1.169 56.934 58.100 0.006 0.000 1.055 164 Y CB 0.975 39.441 38.460 0.011 0.000 1.304 164 Y HN 0.148 nan 8.280 nan 0.000 0.455 165 Q N 2.715 122.592 119.800 0.128 0.000 2.307 165 Q HA 0.250 4.591 4.340 0.001 0.000 0.262 165 Q C -0.976 175.118 176.000 0.157 0.000 0.961 165 Q CA -0.607 55.215 55.803 0.031 0.000 0.882 165 Q CB 2.011 30.776 28.738 0.046 0.000 1.264 165 Q HN 0.899 nan 8.270 nan 0.000 0.446 166 D N 0.994 121.426 120.400 0.053 0.000 2.376 166 D HA -0.008 4.632 4.640 0.001 0.000 0.268 166 D C 1.062 177.413 176.300 0.086 0.000 1.252 166 D CA -0.331 53.750 54.000 0.136 0.000 1.041 166 D CB 0.577 41.426 40.800 0.081 0.000 1.109 166 D HN 0.521 nan 8.370 nan 0.000 0.552 167 R N -1.270 119.274 120.500 0.073 0.000 2.189 167 R HA -0.104 4.236 4.340 0.001 0.000 0.223 167 R C 1.478 177.797 176.300 0.032 0.000 1.092 167 R CA 1.159 57.288 56.100 0.049 0.000 0.989 167 R CB -0.518 29.807 30.300 0.042 0.000 0.876 167 R HN 0.454 nan 8.270 nan 0.000 0.457 168 Q N 0.211 120.025 119.800 0.024 0.000 2.356 168 Q HA 0.157 4.497 4.340 0.001 0.000 0.205 168 Q C 0.478 176.482 176.000 0.006 0.000 0.901 168 Q CA 0.433 56.243 55.803 0.012 0.000 0.938 168 Q CB 1.175 29.917 28.738 0.006 0.000 1.081 168 Q HN 0.683 nan 8.270 nan 0.000 0.517 169 G N 1.534 110.338 108.800 0.007 0.000 2.137 169 G HA2 -0.197 3.764 3.960 0.001 0.000 0.237 169 G HA3 -0.197 3.764 3.960 0.001 0.000 0.237 169 G C -0.129 174.760 174.900 -0.019 0.000 1.002 169 G CA -0.114 44.986 45.100 -0.000 0.000 0.702 169 G HN 0.138 nan 8.290 nan 0.000 0.515 170 Q N -0.284 119.495 119.800 -0.035 0.000 2.230 170 Q HA 0.428 4.768 4.340 0.001 0.000 0.253 170 Q C 0.606 176.540 176.000 -0.110 0.000 0.919 170 Q CA -0.776 54.992 55.803 -0.059 0.000 0.908 170 Q CB 1.354 30.061 28.738 -0.053 0.000 1.245 170 Q HN 0.513 nan 8.270 nan 0.000 0.437 171 R N 1.968 122.400 120.500 -0.114 0.000 2.489 171 R HA 0.052 4.392 4.340 0.001 0.000 0.287 171 R C -0.473 175.676 176.300 -0.250 0.000 1.053 171 R CA 0.303 56.302 56.100 -0.169 0.000 1.036 171 R CB 0.496 30.730 30.300 -0.110 0.000 0.966 171 R HN 0.440 nan 8.270 nan 0.000 0.432 172 Q N 2.503 122.027 119.800 -0.460 0.000 2.451 172 Q HA 0.319 4.659 4.340 0.001 0.000 0.281 172 Q C -1.073 174.642 176.000 -0.475 0.000 1.099 172 Q CA -0.732 54.752 55.803 -0.533 0.000 0.806 172 Q CB 2.404 30.653 28.738 -0.815 0.000 1.419 172 Q HN 0.634 nan 8.270 nan 0.000 0.427 173 E N 0.785 120.861 120.200 -0.207 0.000 2.207 173 E HA 0.507 4.857 4.350 0.001 0.000 0.270 173 E C -0.903 175.751 176.600 0.091 0.000 0.927 173 E CA -0.602 55.769 56.400 -0.048 0.000 0.799 173 E CB 2.520 32.188 29.700 -0.053 0.000 1.172 173 E HN 0.201 nan 8.360 nan 0.000 0.404 174 K N 1.664 122.126 120.400 0.102 0.000 2.371 174 K HA 0.525 4.846 4.320 0.001 0.000 0.251 174 K C -1.680 174.768 176.600 -0.254 0.000 0.934 174 K CA -0.734 55.545 56.287 -0.012 0.000 0.798 174 K CB 2.201 34.700 32.500 -0.001 0.000 1.204 174 K HN 0.295 nan 8.250 nan 0.000 0.427 175 V N 4.077 123.758 119.914 -0.389 0.000 2.628 175 V HA 0.452 4.572 4.120 0.001 0.000 0.306 175 V C -1.638 173.963 176.094 -0.821 0.000 1.045 175 V CA -0.486 61.460 62.300 -0.590 0.000 0.905 175 V CB 1.497 32.930 31.823 -0.650 0.000 0.997 175 V HN 0.900 nan 8.190 nan 0.000 0.436 176 H N 5.662 124.480 119.070 -0.421 0.000 2.587 176 H HA 0.495 5.052 4.556 0.001 0.000 0.325 176 H C -1.487 173.527 175.328 -0.524 0.000 1.012 176 H CA -0.275 55.575 56.048 -0.329 0.000 1.213 176 H CB 1.034 30.740 29.762 -0.093 0.000 1.431 176 H HN 0.650 nan 8.280 nan 0.000 0.492 177 Y N 3.588 123.625 120.300 -0.438 0.000 2.404 177 Y HA 0.202 4.753 4.550 0.001 0.000 0.344 177 Y C -0.086 175.749 175.900 -0.107 0.000 0.995 177 Y CA -0.612 57.268 58.100 -0.366 0.000 1.201 177 Y CB 0.396 38.482 38.460 -0.622 0.000 1.151 177 Y HN 0.454 nan 8.280 nan 0.000 0.517 178 I N 4.223 124.835 120.570 0.070 0.000 2.433 178 I HA 0.256 4.427 4.170 0.001 0.000 0.292 178 I C -0.390 175.749 176.117 0.038 0.000 1.001 178 I CA -1.121 60.217 61.300 0.063 0.000 1.119 178 I CB 1.589 39.600 38.000 0.018 0.000 1.289 178 I HN 0.542 nan 8.210 nan 0.000 0.438 179 D N 5.109 125.530 120.400 0.036 0.000 2.168 179 D HA 0.660 5.300 4.640 0.001 0.000 0.246 179 D C -0.293 176.000 176.300 -0.011 0.000 1.050 179 D CA -0.149 53.850 54.000 -0.002 0.000 0.857 179 D CB 2.810 43.601 40.800 -0.014 0.000 1.169 179 D HN 0.630 nan 8.370 nan 0.000 0.453 180 A N 1.377 124.177 122.820 -0.033 0.000 2.401 180 A HA 0.673 4.993 4.320 0.001 0.000 0.310 180 A C -0.481 177.063 177.584 -0.066 0.000 1.075 180 A CA -0.632 51.386 52.037 -0.031 0.000 0.746 180 A CB 1.671 20.655 19.000 -0.026 0.000 1.277 180 A HN 0.363 nan 8.150 nan 0.000 0.425 181 T N 2.054 116.577 114.554 -0.051 0.000 2.786 181 T HA 0.563 4.913 4.350 0.001 0.000 0.283 181 T C -0.948 173.678 174.700 -0.123 0.000 0.992 181 T CA -0.111 61.909 62.100 -0.133 0.000 0.954 181 T CB 0.495 69.318 68.868 -0.074 0.000 0.934 181 T HN 0.348 nan 8.240 nan 0.000 0.440 182 L N 3.265 124.341 121.223 -0.244 0.000 2.322 182 L HA 0.618 4.959 4.340 0.001 0.000 0.281 182 L C -0.928 175.772 176.870 -0.283 0.000 1.014 182 L CA -0.555 54.198 54.840 -0.145 0.000 0.815 182 L CB 1.239 43.235 42.059 -0.105 0.000 1.247 182 L HN 0.666 nan 8.230 nan 0.000 0.421 183 W N 3.636 124.916 121.300 -0.034 0.000 2.627 183 W HA 0.712 5.373 4.660 0.001 0.000 0.339 183 W C 0.806 177.309 176.519 -0.028 0.000 1.058 183 W CA -0.349 56.975 57.345 -0.035 0.000 1.223 183 W CB 1.281 30.731 29.460 -0.016 0.000 1.389 183 W HN 0.501 nan 8.180 nan 0.000 0.541 184 R N 0.458 121.098 120.500 0.232 0.000 3.869 184 R HA -0.328 4.013 4.340 0.001 0.000 0.424 184 R C 1.017 177.373 176.300 0.092 0.000 0.241 184 R CA 1.890 58.087 56.100 0.162 0.000 1.351 184 R CB -1.293 29.114 30.300 0.178 0.000 0.979 184 R HN 0.506 nan 8.270 nan 0.000 0.572 185 D N 0.475 120.928 120.400 0.088 0.000 2.149 185 D HA -0.103 4.538 4.640 0.001 0.000 0.198 185 D C 1.973 178.299 176.300 0.044 0.000 0.990 185 D CA 1.576 55.612 54.000 0.061 0.000 0.839 185 D CB -0.179 40.654 40.800 0.055 0.000 0.948 185 D HN 0.137 nan 8.370 nan 0.000 0.460 186 L N 0.921 122.175 121.223 0.051 0.000 2.046 186 L HA -0.117 4.224 4.340 0.001 0.000 0.208 186 L C 2.460 179.326 176.870 -0.006 0.000 1.077 186 L CA 1.373 56.231 54.840 0.029 0.000 0.747 186 L CB -0.749 41.338 42.059 0.048 0.000 0.896 186 L HN -0.050 nan 8.230 nan 0.000 0.432 187 A N -0.883 121.921 122.820 -0.028 0.000 1.858 187 A HA -0.172 4.148 4.320 0.001 0.000 0.216 187 A C 2.236 179.781 177.584 -0.065 0.000 1.190 187 A CA 1.451 53.431 52.037 -0.095 0.000 0.617 187 A CB -0.437 18.454 19.000 -0.183 0.000 0.827 187 A HN 0.385 nan 8.150 nan 0.000 0.443 188 E N 0.855 121.041 120.200 -0.022 0.000 2.085 188 E HA -0.124 4.227 4.350 0.001 0.000 0.194 188 E C 0.405 177.010 176.600 0.009 0.000 0.994 188 E CA 0.539 56.947 56.400 0.013 0.000 0.801 188 E CB -0.541 29.191 29.700 0.053 0.000 0.743 188 E HN 0.541 nan 8.360 nan 0.000 0.453 192 E N 1.815 122.005 120.200 -0.016 0.000 2.489 192 E HA 0.212 4.563 4.350 0.001 0.000 0.193 192 E C 0.348 176.939 176.600 -0.016 0.000 1.057 192 E CA -0.022 56.370 56.400 -0.013 0.000 0.866 192 E CB 0.199 29.895 29.700 -0.006 0.000 0.916 192 E HN 0.372 nan 8.360 nan 0.000 0.500 193 L N 1.870 123.080 121.223 -0.021 0.000 2.506 193 L HA -0.010 4.330 4.340 0.001 0.000 0.281 193 L C 0.754 177.610 176.870 -0.024 0.000 1.228 193 L CA 0.546 55.373 54.840 -0.022 0.000 0.850 193 L CB 0.266 42.309 42.059 -0.027 0.000 1.110 193 L HN -0.211 nan 8.230 nan 0.000 0.496 194 R N 1.880 122.368 120.500 -0.020 0.000 2.854 194 R HA 0.313 4.654 4.340 0.001 0.000 0.271 194 R C -0.747 175.541 176.300 -0.020 0.000 0.994 194 R CA -1.220 54.867 56.100 -0.021 0.000 0.945 194 R CB 1.329 31.619 30.300 -0.016 0.000 1.194 194 R HN 0.419 nan 8.270 nan 0.000 0.476 195 K N 0.385 120.773 120.400 -0.021 0.000 2.530 195 K HA -0.011 4.310 4.320 0.001 0.000 0.280 195 K C 0.678 177.270 176.600 -0.014 0.000 1.004 195 K CA 1.800 58.076 56.287 -0.019 0.000 1.071 195 K CB -0.011 32.477 32.500 -0.020 0.000 0.876 195 K HN 0.754 nan 8.250 nan 0.000 0.487 196 G N 3.214 112.007 108.800 -0.011 0.000 2.258 196 G HA2 -0.216 3.744 3.960 0.001 0.000 0.233 196 G HA3 -0.216 3.744 3.960 0.001 0.000 0.233 196 G C -0.441 174.452 174.900 -0.011 0.000 1.006 196 G CA 0.142 45.236 45.100 -0.010 0.000 0.620 196 G HN 0.732 nan 8.290 nan 0.000 0.511 197 D N 3.354 123.747 120.400 -0.012 0.000 2.425 197 D HA 0.418 5.059 4.640 0.001 0.000 0.247 197 D C -1.762 174.531 176.300 -0.012 0.000 1.147 197 D CA -0.653 53.340 54.000 -0.012 0.000 0.879 197 D CB 1.286 42.078 40.800 -0.013 0.000 1.179 197 D HN 0.273 nan 8.370 nan 0.000 0.456 198 P HA 0.178 nan 4.420 nan 0.000 0.279 198 P C -0.492 176.803 177.300 -0.009 0.000 1.239 198 P CA -0.355 62.739 63.100 -0.010 0.000 0.789 198 P CB 1.543 33.238 31.700 -0.008 0.000 0.933 204 R N -0.739 119.756 120.500 -0.008 0.000 2.740 204 R HA 0.790 5.130 4.340 0.001 0.000 0.282 204 R C -1.350 174.911 176.300 -0.066 0.000 0.969 204 R CA -0.844 55.221 56.100 -0.059 0.000 0.918 204 R CB 2.227 32.503 30.300 -0.040 0.000 1.175 204 R HN 0.465 nan 8.270 nan 0.000 0.464 205 L N 3.165 124.291 121.223 -0.160 0.000 2.290 205 L HA 0.340 4.681 4.340 0.001 0.000 0.284 205 L C -0.454 176.471 176.870 0.091 0.000 1.078 205 L CA -0.143 54.605 54.840 -0.154 0.000 0.815 205 L CB 1.484 43.264 42.059 -0.465 0.000 1.162 205 L HN 0.644 nan 8.230 nan 0.000 0.435 206 V N 2.006 122.031 119.914 0.185 0.000 3.102 206 V HA 0.702 4.823 4.120 0.001 0.000 0.312 206 V C -0.726 175.564 176.094 0.327 0.000 1.135 206 V CA -0.995 61.477 62.300 0.288 0.000 1.022 206 V CB 2.256 34.198 31.823 0.199 0.000 1.056 206 V HN 0.725 nan 8.190 nan 0.000 0.436 207 N N 1.591 120.457 118.700 0.276 0.000 2.392 207 N HA 0.480 5.220 4.740 0.001 0.000 0.283 207 N C -1.058 174.572 175.510 0.199 0.000 1.003 207 N CA -0.279 52.911 53.050 0.233 0.000 0.892 207 N CB 2.119 40.721 38.487 0.192 0.000 1.193 207 N HN 0.835 nan 8.380 nan 0.000 0.487 208 E N 0.320 120.645 120.200 0.209 0.000 2.165 208 E HA 0.397 4.747 4.350 0.001 0.000 0.266 208 E C 0.022 176.795 176.600 0.288 0.000 0.889 208 E CA -0.833 55.694 56.400 0.211 0.000 0.756 208 E CB 1.680 31.483 29.700 0.172 0.000 1.131 208 E HN 0.534 nan 8.360 nan 0.000 0.411 209 G N 3.740 112.685 108.800 0.243 0.000 2.444 209 G HA2 0.389 4.349 3.960 0.001 0.000 0.268 209 G HA3 0.389 4.349 3.960 0.001 0.000 0.268 209 G C -0.780 174.334 174.900 0.357 0.000 1.203 209 G CA -0.344 44.901 45.100 0.241 0.000 0.835 209 G HN 0.527 nan 8.290 nan 0.000 0.543 210 W N 0.187 121.509 121.300 0.036 0.000 2.959 210 W HA 0.707 5.367 4.660 0.001 0.000 0.358 210 W C -1.238 175.294 176.519 0.022 0.000 1.228 210 W CA -0.906 56.456 57.345 0.029 0.000 1.183 210 W CB 0.298 29.773 29.460 0.025 0.000 1.467 210 W HN 0.600 nan 8.180 nan 0.000 0.578 219 N N -0.070 118.531 118.700 -0.165 0.000 2.272 219 N HA 0.496 5.236 4.740 0.001 0.000 0.305 219 N C -1.649 174.088 175.510 0.378 0.000 1.103 219 N CA -0.252 52.877 53.050 0.131 0.000 0.791 219 N CB 2.250 40.796 38.487 0.099 0.000 1.356 219 N HN 0.476 nan 8.380 nan 0.000 0.486 220 S N 0.556 116.502 115.700 0.410 0.000 2.677 220 S HA 0.337 4.808 4.470 0.001 0.000 0.283 220 S C -0.924 173.817 174.600 0.234 0.000 1.159 220 S CA -0.568 57.835 58.200 0.338 0.000 1.001 220 S CB 1.150 64.527 63.200 0.294 0.000 1.032 220 S HN 0.457 nan 8.310 nan 0.000 0.487 221 T N 4.971 119.649 114.554 0.207 0.000 2.761 221 T HA 0.428 4.779 4.350 0.001 0.000 0.296 221 T C 0.189 174.964 174.700 0.124 0.000 0.934 221 T CA -0.193 62.017 62.100 0.183 0.000 1.091 221 T CB 0.202 69.171 68.868 0.169 0.000 0.896 221 T HN 0.415 nan 8.240 nan 0.000 0.515 222 R N 1.645 122.210 120.500 0.108 0.000 2.836 222 R HA 0.617 4.958 4.340 0.001 0.000 0.269 222 R C -1.319 175.007 176.300 0.043 0.000 1.010 222 R CA -1.001 55.137 56.100 0.065 0.000 0.930 222 R CB 1.883 32.220 30.300 0.062 0.000 1.218 222 R HN 0.318 nan 8.270 nan 0.000 0.473 223 V N 1.536 121.462 119.914 0.021 0.000 2.364 223 V HA 0.137 4.257 4.120 0.001 0.000 0.272 223 V C 0.182 176.302 176.094 0.044 0.000 1.036 223 V CA -0.377 61.930 62.300 0.012 0.000 0.880 223 V CB 1.075 32.894 31.823 -0.007 0.000 0.991 223 V HN 0.669 nan 8.190 nan 0.000 0.460 224 E N 4.251 124.494 120.200 0.073 0.000 2.070 224 E HA 0.493 4.844 4.350 0.001 0.000 0.282 224 E C 0.214 176.876 176.600 0.102 0.000 1.104 224 E CA -0.508 55.968 56.400 0.128 0.000 0.876 224 E CB 0.877 30.675 29.700 0.164 0.000 1.055 224 E HN 0.844 nan 8.360 nan 0.000 0.401 225 A N 3.516 126.396 122.820 0.100 0.000 2.425 225 A HA 0.152 4.473 4.320 0.001 0.000 0.249 225 A C 1.018 178.654 177.584 0.086 0.000 1.084 225 A CA 0.182 52.261 52.037 0.070 0.000 0.781 225 A CB 0.542 19.570 19.000 0.046 0.000 1.019 225 A HN 0.819 nan 8.150 nan 0.000 0.490 226 T N -0.619 113.970 114.554 0.059 0.000 2.969 226 T HA 0.314 4.665 4.350 0.001 0.000 0.250 226 T C 0.612 175.338 174.700 0.044 0.000 1.021 226 T CA 0.227 62.359 62.100 0.054 0.000 1.003 226 T CB 0.015 68.907 68.868 0.042 0.000 1.040 226 T HN 0.738 nan 8.240 nan 0.000 0.492 227 R N 0.358 120.880 120.500 0.037 0.000 2.566 227 R HA 0.628 4.969 4.340 0.001 0.000 0.271 227 R C -2.451 173.864 176.300 0.024 0.000 1.071 227 R CA -0.525 55.593 56.100 0.030 0.000 0.915 227 R CB 2.345 32.661 30.300 0.026 0.000 1.228 227 R HN 0.116 nan 8.270 nan 0.000 0.449 228 V N 3.213 123.139 119.914 0.019 0.000 2.760 228 V HA 0.489 4.610 4.120 0.001 0.000 0.309 228 V C -0.984 175.116 176.094 0.010 0.000 1.077 228 V CA -0.887 61.420 62.300 0.012 0.000 0.910 228 V CB 2.145 33.971 31.823 0.005 0.000 1.008 228 V HN 0.707 nan 8.190 nan 0.000 0.424 229 E N 2.644 122.849 120.200 0.008 0.000 2.216 229 E HA 0.605 4.956 4.350 0.001 0.000 0.260 229 E C -0.252 176.350 176.600 0.003 0.000 0.880 229 E CA -0.501 55.903 56.400 0.007 0.000 0.765 229 E CB 2.281 31.986 29.700 0.009 0.000 1.174 229 E HN 0.832 nan 8.360 nan 0.000 0.417 230 A N 4.360 127.181 122.820 0.001 0.000 2.477 230 A HA 0.400 4.721 4.320 0.001 0.000 0.246 230 A C 0.126 177.710 177.584 -0.000 0.000 1.078 230 A CA -0.074 51.962 52.037 -0.002 0.000 0.770 230 A CB 0.221 19.219 19.000 -0.003 0.000 1.011 230 A HN 0.588 nan 8.150 nan 0.000 0.494 231 L N 1.344 122.567 121.223 -0.001 0.000 2.358 231 L HA 0.609 4.950 4.340 0.001 0.000 0.268 231 L C 0.942 177.811 176.870 -0.001 0.000 1.032 231 L CA -0.916 53.924 54.840 0.000 0.000 0.805 231 L CB 1.421 43.480 42.059 0.000 0.000 1.253 231 L HN 0.796 nan 8.230 nan 0.000 0.452 232 A N 1.711 124.531 122.820 -0.000 0.000 2.520 232 A HA 0.252 4.573 4.320 0.001 0.000 0.245 232 A C 0.252 177.835 177.584 -0.002 0.000 1.072 232 A CA -0.016 52.021 52.037 -0.001 0.000 0.761 232 A CB -0.064 18.936 19.000 0.000 0.000 1.004 232 A HN 0.732 nan 8.150 nan 0.000 0.499 233 R N 0.000 120.498 120.500 -0.003 0.000 2.786 233 R HA 0.000 4.341 4.340 0.001 0.000 0.208 233 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 233 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 233 R HN 0.000 nan 8.270 nan 0.000 0.535