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 3dat_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.666 32.600 0.109 0.000 1.302 2 I N 1.942 122.548 120.570 0.059 0.000 2.337 2 I HA 0.448 4.616 4.170 -0.004 0.000 0.291 2 I C -0.799 175.342 176.117 0.040 0.000 1.046 2 I CA -0.785 60.540 61.300 0.042 0.000 1.324 2 I CB 1.091 39.088 38.000 -0.005 0.000 1.409 2 I HN 0.361 nan 8.210 nan 0.000 0.494 3 V N 5.956 125.944 119.914 0.123 0.000 2.383 3 V HA 0.307 4.425 4.120 -0.004 0.000 0.275 3 V C 0.187 176.364 176.094 0.138 0.000 1.036 3 V CA -0.122 62.277 62.300 0.165 0.000 0.889 3 V CB 1.377 33.418 31.823 0.364 0.000 0.985 3 V HN 0.724 nan 8.190 nan 0.000 0.459 4 S N 4.940 120.674 115.700 0.058 0.000 2.482 4 S HA 0.694 5.162 4.470 -0.004 0.000 0.303 4 S C -0.724 174.151 174.600 0.458 0.000 1.091 4 S CA -0.406 57.879 58.200 0.142 0.000 1.057 4 S CB 0.986 64.050 63.200 -0.226 0.000 1.031 4 S HN 0.421 nan 8.310 nan 0.000 0.485 5 F N 2.580 122.711 119.950 0.303 0.000 2.384 5 F HA 0.602 5.127 4.527 -0.003 0.000 0.338 5 F C 0.265 176.337 175.800 0.454 0.000 1.103 5 F CA -1.447 56.778 58.000 0.376 0.000 1.157 5 F CB 1.269 40.438 39.000 0.283 0.000 1.167 5 F HN 0.399 nan 8.300 nan 0.000 0.529 6 M N 5.064 125.031 119.600 0.611 0.000 2.067 6 M HA 0.580 5.058 4.480 -0.004 0.000 0.286 6 M C -2.187 174.259 176.300 0.242 0.000 0.922 6 M CA -0.376 55.206 55.300 0.470 0.000 0.937 6 M CB 1.268 34.182 32.600 0.522 0.000 1.550 6 M HN 0.282 nan 8.290 nan 0.000 0.433 7 V N 3.950 123.903 119.914 0.064 0.000 2.841 7 V HA 1.000 5.117 4.120 -0.004 0.000 0.310 7 V C -1.235 174.826 176.094 -0.055 0.000 1.090 7 V CA -0.290 61.938 62.300 -0.120 0.000 0.930 7 V CB 2.118 33.550 31.823 -0.650 0.000 1.014 7 V HN 1.027 nan 8.190 nan 0.000 0.425 8 A N 7.873 130.698 122.820 0.008 0.000 2.292 8 A HA 0.943 5.261 4.320 -0.004 0.000 0.319 8 A C -0.439 177.180 177.584 0.057 0.000 1.206 8 A CA -0.438 51.629 52.037 0.051 0.000 0.835 8 A CB 0.945 20.046 19.000 0.168 0.000 1.164 8 A HN 1.506 nan 8.150 nan 0.000 0.505 9 M N 1.362 120.921 119.600 -0.068 0.000 2.520 9 M HA 0.559 5.037 4.480 -0.004 0.000 0.283 9 M C -1.412 174.841 176.300 -0.078 0.000 1.237 9 M CA -0.732 54.564 55.300 -0.007 0.000 0.885 9 M CB 1.605 34.189 32.600 -0.026 0.000 1.727 9 M HN 0.472 nan 8.290 nan 0.000 0.468 10 D N 1.875 122.303 120.400 0.047 0.000 2.362 10 D HA -0.018 4.620 4.640 -0.004 0.000 0.238 10 D C 1.046 177.389 176.300 0.072 0.000 1.212 10 D CA 0.649 54.714 54.000 0.108 0.000 0.902 10 D CB 0.917 41.864 40.800 0.245 0.000 1.180 10 D HN 0.802 nan 8.370 nan 0.000 0.445 11 E N 0.391 120.625 120.200 0.056 0.000 2.204 11 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 11 E C 0.184 176.802 176.600 0.031 0.000 0.990 11 E CA 1.126 57.521 56.400 -0.008 0.000 0.821 11 E CB -0.342 29.317 29.700 -0.070 0.000 0.750 11 E HN 0.357 nan 8.360 nan 0.000 0.477 12 N N 0.713 119.473 118.700 0.100 0.000 2.320 12 N HA 0.194 4.932 4.740 -0.004 0.000 0.237 12 N C -0.717 174.956 175.510 0.273 0.000 1.129 12 N CA -0.147 52.998 53.050 0.157 0.000 0.854 12 N CB 0.431 39.030 38.487 0.188 0.000 1.083 12 N HN 0.120 nan 8.380 nan 0.000 0.504 13 R N -1.887 118.748 120.500 0.225 0.000 4.000 13 R HA -0.152 4.186 4.340 -0.004 0.000 0.362 13 R C -0.631 175.886 176.300 0.361 0.000 1.183 13 R CA 0.265 56.539 56.100 0.290 0.000 1.011 13 R CB -2.615 27.875 30.300 0.317 0.000 1.501 13 R HN 0.091 nan 8.270 nan 0.000 0.553 14 V N 2.586 122.647 119.914 0.245 0.000 2.585 14 V HA 0.009 4.127 4.120 -0.004 0.000 0.296 14 V C 1.920 178.063 176.094 0.083 0.000 1.035 14 V CA 1.125 63.381 62.300 -0.073 0.000 1.084 14 V CB 0.925 32.711 31.823 -0.061 0.000 0.953 14 V HN 0.390 nan 8.190 nan 0.000 0.483 15 I N 2.055 122.614 120.570 -0.019 0.000 4.288 15 I HA 0.675 4.842 4.170 -0.004 0.000 0.331 15 I C 0.672 176.640 176.117 -0.248 0.000 1.322 15 I CA 0.289 61.606 61.300 0.029 0.000 1.149 15 I CB 0.772 38.836 38.000 0.106 0.000 1.112 15 I HN 0.623 nan 8.210 nan 0.000 0.403 16 G N 0.296 108.915 108.800 -0.302 0.000 2.632 16 G HA2 0.524 4.482 3.960 -0.004 0.000 0.292 16 G HA3 0.524 4.482 3.960 -0.004 0.000 0.292 16 G C -0.628 174.094 174.900 -0.297 0.000 1.465 16 G CA 0.155 45.036 45.100 -0.365 0.000 0.824 16 G HN 0.121 nan 8.290 nan 0.000 0.509 17 K N -1.387 118.850 120.400 -0.271 0.000 2.431 17 K HA 0.674 4.991 4.320 -0.004 0.000 0.213 17 K C 1.745 178.263 176.600 -0.137 0.000 1.258 17 K CA 2.008 58.184 56.287 -0.184 0.000 0.845 17 K CB -0.940 31.466 32.500 -0.156 0.000 1.498 17 K HN 0.940 nan 8.250 nan 0.000 0.451 18 D N 0.491 120.805 120.400 -0.144 0.000 2.089 18 D HA 0.058 4.696 4.640 -0.004 0.000 0.246 18 D C 0.974 177.215 176.300 -0.099 0.000 1.015 18 D CA 1.287 55.226 54.000 -0.103 0.000 0.917 18 D CB -0.036 nan 40.800 nan 0.000 1.015 18 D HN 0.478 nan 8.370 nan 0.000 0.425 19 N N 0.214 118.848 118.700 -0.110 0.000 2.628 19 N HA 0.133 4.871 4.740 -0.004 0.000 0.299 19 N C -1.612 173.814 175.510 -0.140 0.000 1.834 19 N CA -0.253 52.733 53.050 -0.106 0.000 0.871 19 N CB 0.236 38.679 38.487 -0.073 0.000 1.377 19 N HN 0.221 nan 8.380 nan 0.000 0.493 20 N N 0.304 118.888 118.700 -0.193 0.000 2.823 20 N HA 0.378 5.116 4.740 -0.004 0.000 0.251 20 N C -0.978 174.298 175.510 -0.389 0.000 1.392 20 N CA -0.400 52.500 53.050 -0.250 0.000 0.864 20 N CB 1.941 40.302 38.487 -0.210 0.000 1.481 20 N HN 0.071 nan 8.380 nan 0.000 0.508 21 L N 1.928 122.838 121.223 -0.522 0.000 2.453 21 L HA 0.244 4.582 4.340 -0.004 0.000 0.272 21 L C -1.141 175.186 176.870 -0.905 0.000 1.182 21 L CA -1.001 53.267 54.840 -0.953 0.000 0.858 21 L CB 0.251 41.630 42.059 -1.134 0.000 1.120 21 L HN 0.434 nan 8.230 nan 0.000 0.474 22 P HA -0.012 nan 4.420 nan 0.000 0.245 22 P C -0.994 175.946 177.300 -0.600 0.000 1.212 22 P CA 0.404 63.110 63.100 -0.656 0.000 0.774 22 P CB -0.063 31.351 31.700 -0.477 0.000 0.999 23 W N -1.471 119.498 121.300 -0.553 0.000 3.040 23 W HA 0.669 5.326 4.660 -0.005 0.000 0.344 23 W C -0.787 175.611 176.519 -0.202 0.000 1.201 23 W CA -1.383 55.700 57.345 -0.437 0.000 1.119 23 W CB 0.877 29.899 29.460 -0.731 0.000 1.478 23 W HN -0.469 nan 8.180 nan 0.000 0.586 24 R N 1.930 122.570 120.500 0.233 0.000 2.607 24 R HA 0.433 4.771 4.340 -0.004 0.000 0.278 24 R C -1.923 174.490 176.300 0.188 0.000 1.637 24 R CA -0.509 55.678 56.100 0.146 0.000 1.325 24 R CB 0.358 30.701 30.300 0.071 0.000 1.211 24 R HN 0.517 nan 8.270 nan 0.000 0.565 25 L N 6.464 127.806 121.223 0.199 0.000 2.356 25 L HA 0.414 4.752 4.340 -0.004 0.000 0.264 25 L C -1.563 175.358 176.870 0.084 0.000 1.029 25 L CA -2.378 52.521 54.840 0.098 0.000 0.897 25 L CB 1.553 43.556 42.059 -0.093 0.000 1.256 25 L HN 0.424 nan 8.230 nan 0.000 0.444 26 P HA -0.142 nan 4.420 nan 0.000 0.218 26 P C 1.513 178.879 177.300 0.109 0.000 1.149 26 P CA 0.910 64.061 63.100 0.086 0.000 0.817 26 P CB 0.542 32.285 31.700 0.072 0.000 0.785 27 S N -0.440 115.345 115.700 0.141 0.000 2.428 27 S HA -0.134 4.334 4.470 -0.004 0.000 0.230 27 S C 2.086 176.841 174.600 0.258 0.000 1.014 27 S CA 0.673 58.992 58.200 0.199 0.000 0.957 27 S CB -0.827 62.521 63.200 0.247 0.000 0.784 27 S HN 0.017 nan 8.310 nan 0.000 0.499 28 E N 1.012 121.328 120.200 0.193 0.000 2.110 28 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 28 E C 1.838 178.579 176.600 0.236 0.000 0.988 28 E CA 0.915 57.447 56.400 0.220 0.000 0.804 28 E CB -0.261 29.420 29.700 -0.031 0.000 0.745 28 E HN 0.595 nan 8.360 nan 0.000 0.458 29 L N 0.588 121.909 121.223 0.162 0.000 2.456 29 L HA -0.137 4.200 4.340 -0.004 0.000 0.224 29 L C 2.313 179.250 176.870 0.112 0.000 1.148 29 L CA 0.597 55.517 54.840 0.133 0.000 0.825 29 L CB -0.105 42.012 42.059 0.097 0.000 0.937 29 L HN 0.053 nan 8.230 nan 0.000 0.450 30 Q N -1.708 118.174 119.800 0.137 0.000 2.396 30 Q HA -0.058 4.280 4.340 -0.004 0.000 0.220 30 Q C 1.828 177.873 176.000 0.074 0.000 0.900 30 Q CA 0.518 56.376 55.803 0.092 0.000 0.925 30 Q CB 0.053 28.856 28.738 0.109 0.000 1.065 30 Q HN 0.475 nan 8.270 nan 0.000 0.535 31 Y N 1.226 121.520 120.300 -0.011 0.000 2.242 31 Y HA -0.154 4.395 4.550 -0.002 0.000 0.291 31 Y C 2.031 177.841 175.900 -0.151 0.000 1.137 31 Y CA 1.016 59.027 58.100 -0.149 0.000 1.181 31 Y CB -0.128 38.072 38.460 -0.434 0.000 0.989 31 Y HN -0.186 nan 8.280 nan 0.000 0.527 32 V N 1.119 120.986 119.914 -0.079 0.000 2.358 32 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 32 V C 2.491 178.467 176.094 -0.197 0.000 1.047 32 V CA 2.284 64.518 62.300 -0.110 0.000 1.035 32 V CB -0.605 31.293 31.823 0.125 0.000 0.658 32 V HN 0.405 nan 8.190 nan 0.000 0.452 33 K N 0.641 120.971 120.400 -0.117 0.000 2.026 33 K HA -0.228 4.089 4.320 -0.004 0.000 0.208 33 K C 2.328 178.806 176.600 -0.204 0.000 1.048 33 K CA 2.205 58.409 56.287 -0.138 0.000 0.929 33 K CB -0.261 32.199 32.500 -0.066 0.000 0.713 33 K HN 0.421 nan 8.250 nan 0.000 0.439 34 K N 0.260 120.536 120.400 -0.207 0.000 2.103 34 K HA -0.057 4.260 4.320 -0.004 0.000 0.204 34 K C 2.024 178.454 176.600 -0.285 0.000 1.052 34 K CA 1.924 58.089 56.287 -0.203 0.000 0.945 34 K CB -1.365 31.046 32.500 -0.148 0.000 0.722 34 K HN 0.461 nan 8.250 nan 0.000 0.443 35 T N 1.015 115.292 114.554 -0.461 0.000 2.708 35 T HA -0.160 4.187 4.350 -0.004 0.000 0.266 35 T C 2.298 176.658 174.700 -0.567 0.000 1.037 35 T CA 2.041 63.822 62.100 -0.531 0.000 1.146 35 T CB -0.529 67.862 68.868 -0.796 0.000 0.865 35 T HN 0.748 nan 8.240 nan 0.000 0.435 36 T N -0.891 113.228 114.554 -0.726 0.000 3.081 36 T HA 0.240 4.587 4.350 -0.004 0.000 0.255 36 T C 0.774 175.268 174.700 -0.344 0.000 1.113 36 T CA -0.246 61.304 62.100 -0.918 0.000 1.082 36 T CB -0.497 67.813 68.868 -0.930 0.000 0.939 36 T HN 0.083 nan 8.240 nan 0.000 0.506 37 M N 2.708 122.165 119.600 -0.239 0.000 2.327 37 M HA 0.403 4.880 4.480 -0.004 0.000 0.353 37 M C 1.269 177.495 176.300 -0.122 0.000 1.539 37 M CA 0.367 55.573 55.300 -0.156 0.000 1.039 37 M CB -0.911 31.608 32.600 -0.135 0.000 1.967 37 M HN 0.590 nan 8.290 nan 0.000 0.459 38 G N 3.186 111.895 108.800 -0.151 0.000 2.131 38 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.223 38 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.223 38 G C -0.312 174.360 174.900 -0.381 0.000 0.990 38 G CA 0.136 45.092 45.100 -0.240 0.000 0.671 38 G HN 0.894 nan 8.290 nan 0.000 0.521 39 H N -0.455 118.599 119.070 -0.026 0.000 2.894 39 H HA 0.501 5.054 4.556 -0.005 0.000 0.367 39 H C -2.671 172.669 175.328 0.020 0.000 1.144 39 H CA -1.866 54.217 56.048 0.058 0.000 1.180 39 H CB 2.527 32.439 29.762 0.249 0.000 1.758 39 H HN 0.087 nan 8.280 nan 0.000 0.541 40 P HA 0.031 nan 4.420 nan 0.000 0.271 40 P C -1.075 176.260 177.300 0.058 0.000 1.218 40 P CA -0.291 62.848 63.100 0.065 0.000 0.780 40 P CB 0.673 32.403 31.700 0.049 0.000 0.901 41 L N 4.274 125.466 121.223 -0.052 0.000 2.349 41 L HA 0.456 4.793 4.340 -0.004 0.000 0.278 41 L C -0.378 176.441 176.870 -0.084 0.000 0.996 41 L CA -0.331 54.439 54.840 -0.117 0.000 0.825 41 L CB 1.118 42.957 42.059 -0.367 0.000 1.243 41 L HN 0.298 nan 8.230 nan 0.000 0.412 42 I N 5.595 126.127 120.570 -0.063 0.000 2.354 42 I HA 0.573 4.740 4.170 -0.004 0.000 0.292 42 I C -0.106 175.980 176.117 -0.050 0.000 0.989 42 I CA -0.199 61.036 61.300 -0.108 0.000 1.188 42 I CB 1.107 38.942 38.000 -0.274 0.000 1.342 42 I HN 0.565 nan 8.210 nan 0.000 0.457 43 M N 4.376 123.965 119.600 -0.017 0.000 2.421 43 M HA 0.687 5.165 4.480 -0.004 0.000 0.287 43 M C -0.286 176.007 176.300 -0.011 0.000 1.183 43 M CA -0.767 54.551 55.300 0.030 0.000 0.916 43 M CB 1.699 34.409 32.600 0.183 0.000 1.701 43 M HN 0.487 nan 8.290 nan 0.000 0.470 44 G N 1.438 110.209 108.800 -0.050 0.000 2.594 44 G HA2 0.342 4.299 3.960 -0.004 0.000 0.243 44 G HA3 0.342 4.299 3.960 -0.004 0.000 0.243 44 G C 0.553 175.432 174.900 -0.036 0.000 1.229 44 G CA -0.473 44.593 45.100 -0.056 0.000 0.843 44 G HN 1.044 nan 8.290 nan 0.000 0.578 45 R N 0.201 120.644 120.500 -0.096 0.000 2.148 45 R HA 0.046 4.383 4.340 -0.004 0.000 0.223 45 R C 1.891 178.183 176.300 -0.013 0.000 1.088 45 R CA 1.419 57.449 56.100 -0.117 0.000 0.985 45 R CB -0.200 29.829 30.300 -0.452 0.000 0.880 45 R HN 0.514 nan 8.270 nan 0.000 0.451 46 K N 0.489 120.867 120.400 -0.037 0.000 2.057 46 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 46 K C 1.797 178.388 176.600 -0.014 0.000 1.049 46 K CA 1.440 57.715 56.287 -0.021 0.000 0.931 46 K CB -0.280 32.196 32.500 -0.039 0.000 0.714 46 K HN 0.191 nan 8.250 nan 0.000 0.440 47 N N 0.848 119.536 118.700 -0.019 0.000 2.007 47 N HA -0.256 4.482 4.740 -0.004 0.000 0.197 47 N C 1.663 177.192 175.510 0.031 0.000 1.050 47 N CA 1.633 54.672 53.050 -0.018 0.000 0.856 47 N CB -0.590 37.884 38.487 -0.022 0.000 1.050 47 N HN 0.195 nan 8.380 nan 0.000 0.423 48 Y N 1.664 121.963 120.300 -0.000 0.000 2.062 48 Y HA -0.245 4.285 4.550 -0.032 0.000 0.276 48 Y C 2.060 177.982 175.900 0.036 0.000 1.189 48 Y CA 2.374 60.494 58.100 0.034 0.000 1.130 48 Y CB -0.458 38.035 38.460 0.055 0.000 0.959 48 Y HN 0.301 nan 8.280 nan 0.000 0.499 49 E N -0.419 119.832 120.200 0.085 0.000 2.331 49 E HA -0.183 4.165 4.350 -0.004 0.000 0.199 49 E C 2.077 178.612 176.600 -0.108 0.000 1.008 49 E CA 0.685 57.089 56.400 0.007 0.000 0.843 49 E CB -0.279 29.480 29.700 0.098 0.000 0.761 49 E HN 0.601 nan 8.360 nan 0.000 0.507 50 A N 0.359 123.107 122.820 -0.120 0.000 2.169 50 A HA 0.027 4.345 4.320 -0.004 0.000 0.212 50 A C 1.910 179.394 177.584 -0.168 0.000 1.153 50 A CA 0.464 52.421 52.037 -0.133 0.000 0.756 50 A CB -0.020 18.904 19.000 -0.127 0.000 0.813 50 A HN 0.113 nan 8.150 nan 0.000 0.471 51 I N -2.479 117.940 120.570 -0.252 0.000 3.445 51 I HA 0.200 4.367 4.170 -0.004 0.000 0.288 51 I C 1.885 177.793 176.117 -0.348 0.000 1.198 51 I CA 0.880 62.021 61.300 -0.264 0.000 1.417 51 I CB 0.175 38.033 38.000 -0.237 0.000 1.205 51 I HN 0.381 nan 8.210 nan 0.000 0.448 52 G N 2.316 110.773 108.800 -0.571 0.000 2.184 52 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.264 52 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.264 52 G C 0.386 175.118 174.900 -0.280 0.000 0.975 52 G CA 0.686 45.554 45.100 -0.387 0.000 0.642 52 G HN 0.555 nan 8.290 nan 0.000 0.536 53 R N -1.222 119.073 120.500 -0.341 0.000 2.663 53 R HA 0.636 4.973 4.340 -0.004 0.000 0.267 53 R C -3.310 173.050 176.300 0.100 0.000 1.038 53 R CA -1.792 54.299 56.100 -0.015 0.000 0.886 53 R CB 0.927 31.211 30.300 -0.026 0.000 1.249 53 R HN 0.073 nan 8.270 nan 0.000 0.463 54 P HA 0.092 nan 4.420 nan 0.000 0.271 54 P C -0.803 176.521 177.300 0.039 0.000 1.220 54 P CA -0.411 62.773 63.100 0.139 0.000 0.768 54 P CB 0.586 32.336 31.700 0.083 0.000 0.848 55 L N 6.665 127.889 121.223 0.002 0.000 2.278 55 L HA 0.397 4.735 4.340 -0.004 0.000 0.287 55 L C -1.906 174.926 176.870 -0.065 0.000 1.072 55 L CA -1.963 52.847 54.840 -0.051 0.000 0.819 55 L CB -0.162 41.832 42.059 -0.109 0.000 1.176 55 L HN 0.260 nan 8.230 nan 0.000 0.435 56 P HA 0.298 nan 4.420 nan 0.000 0.270 56 P C 0.757 178.012 177.300 -0.074 0.000 1.223 56 P CA 0.227 63.295 63.100 -0.054 0.000 0.785 56 P CB 0.687 32.361 31.700 -0.042 0.000 0.923 57 G N 0.272 109.031 108.800 -0.068 0.000 2.179 57 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.260 57 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.260 57 G C 0.131 174.975 174.900 -0.092 0.000 0.977 57 G CA -0.010 45.043 45.100 -0.079 0.000 0.641 57 G HN 0.607 nan 8.290 nan 0.000 0.533 58 R N -0.680 119.763 120.500 -0.094 0.000 2.744 58 R HA 0.617 4.955 4.340 -0.004 0.000 0.279 58 R C -0.030 176.225 176.300 -0.075 0.000 0.977 58 R CA -1.017 55.026 56.100 -0.095 0.000 0.906 58 R CB 1.179 31.393 30.300 -0.144 0.000 1.197 58 R HN 0.176 nan 8.270 nan 0.000 0.463 59 R N 1.676 122.144 120.500 -0.054 0.000 2.343 59 R HA 0.125 4.463 4.340 -0.004 0.000 0.326 59 R C -0.437 175.828 176.300 -0.057 0.000 1.055 59 R CA 0.069 56.142 56.100 -0.045 0.000 0.961 59 R CB 0.149 30.433 30.300 -0.027 0.000 0.978 59 R HN 0.430 nan 8.270 nan 0.000 0.443 60 N N 4.553 123.219 118.700 -0.057 0.000 2.414 60 N HA 0.243 4.980 4.740 -0.004 0.000 0.256 60 N C -0.537 174.937 175.510 -0.061 0.000 1.029 60 N CA -0.126 52.889 53.050 -0.058 0.000 0.948 60 N CB 1.350 39.822 38.487 -0.025 0.000 1.102 60 N HN 0.301 nan 8.380 nan 0.000 0.496 61 I N 3.666 124.198 120.570 -0.063 0.000 2.436 61 I HA 0.424 4.592 4.170 -0.004 0.000 0.289 61 I C -0.347 175.728 176.117 -0.070 0.000 1.010 61 I CA -0.620 60.639 61.300 -0.069 0.000 1.098 61 I CB 1.773 39.733 38.000 -0.065 0.000 1.266 61 I HN 0.276 nan 8.210 nan 0.000 0.434 62 I N 6.520 127.036 120.570 -0.090 0.000 2.406 62 I HA 0.341 4.509 4.170 -0.004 0.000 0.290 62 I C -0.526 175.524 176.117 -0.113 0.000 0.999 62 I CA -0.855 60.386 61.300 -0.099 0.000 1.124 62 I CB 2.144 40.059 38.000 -0.143 0.000 1.289 62 I HN 0.172 nan 8.210 nan 0.000 0.441 63 V N 5.498 125.356 119.914 -0.093 0.000 2.350 63 V HA 0.506 4.624 4.120 -0.004 0.000 0.276 63 V C -0.018 176.005 176.094 -0.118 0.000 1.028 63 V CA -0.149 62.104 62.300 -0.078 0.000 0.860 63 V CB 1.090 32.917 31.823 0.006 0.000 0.990 63 V HN 0.787 nan 8.190 nan 0.000 0.453 64 T N 4.322 118.806 114.554 -0.116 0.000 2.916 64 T HA 0.390 4.738 4.350 -0.004 0.000 0.305 64 T C 0.758 175.488 174.700 0.051 0.000 1.119 64 T CA -0.842 61.193 62.100 -0.109 0.000 1.008 64 T CB 2.248 70.990 68.868 -0.211 0.000 1.129 64 T HN 0.531 nan 8.240 nan 0.000 0.480 65 R N 0.965 121.488 120.500 0.039 0.000 2.307 65 R HA 0.078 4.416 4.340 -0.004 0.000 0.199 65 R C 0.730 177.061 176.300 0.053 0.000 1.000 65 R CA 0.080 56.221 56.100 0.069 0.000 1.023 65 R CB 0.087 30.396 30.300 0.015 0.000 0.908 65 R HN 0.397 nan 8.270 nan 0.000 0.473 66 N N 2.090 120.829 118.700 0.065 0.000 2.406 66 N HA -0.056 4.681 4.740 -0.004 0.000 0.251 66 N C 0.459 175.981 175.510 0.020 0.000 1.069 66 N CA 0.254 53.319 53.050 0.025 0.000 0.947 66 N CB 1.226 39.733 38.487 0.033 0.000 1.111 66 N HN 0.136 nan 8.380 nan 0.000 0.497 67 E N 2.334 122.458 120.200 -0.127 0.000 2.267 67 E HA -0.130 4.217 4.350 -0.004 0.000 0.197 67 E C 1.003 177.547 176.600 -0.093 0.000 0.998 67 E CA 0.987 57.252 56.400 -0.226 0.000 0.830 67 E CB 0.112 29.698 29.700 -0.190 0.000 0.751 67 E HN 0.788 nan 8.360 nan 0.000 0.491 68 G N -0.781 107.965 108.800 -0.090 0.000 3.159 68 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.232 68 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.232 68 G C -0.255 174.424 174.900 -0.368 0.000 1.116 68 G CA -0.479 44.510 45.100 -0.185 0.000 0.767 68 G HN 0.168 nan 8.290 nan 0.000 0.547 69 Y N 2.937 123.017 120.300 -0.367 0.000 2.436 69 Y HA 0.394 4.940 4.550 -0.006 0.000 0.336 69 Y C -0.223 175.395 175.900 -0.469 0.000 1.049 69 Y CA -0.216 57.703 58.100 -0.302 0.000 1.294 69 Y CB 0.188 38.574 38.460 -0.123 0.000 1.179 69 Y HN 0.163 nan 8.280 nan 0.000 0.520 70 H N 4.242 123.108 119.070 -0.340 0.000 2.894 70 H HA 0.529 5.081 4.556 -0.007 0.000 0.367 70 H C -1.374 173.717 175.328 -0.396 0.000 1.144 70 H CA -0.851 55.047 56.048 -0.250 0.000 1.180 70 H CB 1.639 31.325 29.762 -0.127 0.000 1.758 70 H HN 0.508 nan 8.280 nan 0.000 0.541 71 V N 2.511 122.333 119.914 -0.154 0.000 2.623 71 V HA 0.282 4.400 4.120 -0.004 0.000 0.304 71 V C -0.107 175.940 176.094 -0.079 0.000 1.054 71 V CA -0.792 61.415 62.300 -0.155 0.000 0.882 71 V CB 1.741 33.424 31.823 -0.233 0.000 1.002 71 V HN 0.933 nan 8.190 nan 0.000 0.424 72 E N 5.274 125.444 120.200 -0.050 0.000 2.413 72 E HA 0.443 4.791 4.350 -0.004 0.000 0.263 72 E C 0.858 177.442 176.600 -0.026 0.000 1.015 72 E CA 0.336 56.713 56.400 -0.039 0.000 0.916 72 E CB 0.792 30.473 29.700 -0.032 0.000 0.947 72 E HN 2.022 nan 8.360 nan 0.000 0.440 73 G N 2.136 110.918 108.800 -0.029 0.000 2.136 73 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.242 73 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.242 73 G C -0.164 174.719 174.900 -0.029 0.000 0.989 73 G CA -0.022 45.067 45.100 -0.019 0.000 0.682 73 G HN 0.698 nan 8.290 nan 0.000 0.522 74 C N -0.741 118.527 119.300 -0.054 0.000 3.086 74 C HA 0.733 5.191 4.460 -0.004 0.000 0.311 74 C C 0.170 175.124 174.990 -0.059 0.000 1.260 74 C CA -1.193 57.780 59.018 -0.076 0.000 1.426 74 C CB 1.860 29.503 27.740 -0.162 0.000 1.826 74 C HN 0.543 nan 8.230 nan 0.000 0.474 75 E N 0.034 120.200 120.200 -0.056 0.000 2.267 75 E HA 0.783 5.131 4.350 -0.004 0.000 0.258 75 E C -1.026 175.541 176.600 -0.055 0.000 1.074 75 E CA -0.387 55.987 56.400 -0.043 0.000 0.915 75 E CB 1.097 30.772 29.700 -0.042 0.000 1.186 75 E HN 0.435 nan 8.360 nan 0.000 0.439 76 V N 0.234 120.109 119.914 -0.065 0.000 2.808 76 V HA 0.758 4.876 4.120 -0.004 0.000 0.308 76 V C -1.206 174.726 176.094 -0.269 0.000 1.099 76 V CA -0.882 61.339 62.300 -0.131 0.000 0.920 76 V CB 1.846 33.637 31.823 -0.053 0.000 1.014 76 V HN 0.717 nan 8.190 nan 0.000 0.425 77 A N 1.555 124.177 122.820 -0.331 0.000 2.398 77 A HA 0.763 5.080 4.320 -0.004 0.000 0.301 77 A C -0.568 176.811 177.584 -0.342 0.000 1.041 77 A CA -0.494 51.359 52.037 -0.308 0.000 0.711 77 A CB 0.877 19.809 19.000 -0.112 0.000 1.240 77 A HN 1.044 nan 8.150 nan 0.000 0.420 78 H N 0.452 119.530 119.070 0.014 0.000 2.519 78 H HA 0.513 5.068 4.556 -0.001 0.000 0.289 78 H C 0.162 175.494 175.328 0.006 0.000 1.040 78 H CA 0.814 56.864 56.048 0.003 0.000 1.165 78 H CB 0.632 30.398 29.762 0.007 0.000 1.462 78 H HN 0.437 nan 8.280 nan 0.000 0.555 79 S N -1.110 114.627 115.700 0.062 0.000 2.558 79 S HA 0.120 4.587 4.470 -0.004 0.000 0.277 79 S C 0.763 175.366 174.600 0.006 0.000 1.143 79 S CA -0.677 57.550 58.200 0.046 0.000 0.865 79 S CB 1.089 64.329 63.200 0.066 0.000 1.102 79 S HN -0.017 nan 8.310 nan 0.000 0.454 80 V N 3.029 122.915 119.914 -0.047 0.000 2.295 80 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 80 V C 2.369 178.469 176.094 0.011 0.000 1.049 80 V CA 2.666 64.863 62.300 -0.172 0.000 1.024 80 V CB -0.870 30.797 31.823 -0.260 0.000 0.648 80 V HN 0.969 nan 8.190 nan 0.000 0.447 81 E N 0.854 121.109 120.200 0.093 0.000 2.110 81 E HA -0.285 4.063 4.350 -0.004 0.000 0.193 81 E C 2.068 178.742 176.600 0.123 0.000 0.988 81 E CA 1.903 58.395 56.400 0.154 0.000 0.804 81 E CB -0.505 29.250 29.700 0.092 0.000 0.745 81 E HN 0.706 nan 8.360 nan 0.000 0.458 82 E N 0.706 120.949 120.200 0.072 0.000 2.106 82 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 82 E C 2.018 178.636 176.600 0.030 0.000 0.984 82 E CA 1.151 57.584 56.400 0.055 0.000 0.806 82 E CB 0.117 29.845 29.700 0.048 0.000 0.750 82 E HN 0.239 nan 8.360 nan 0.000 0.458 83 V N 0.560 120.473 119.914 -0.001 0.000 2.255 83 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 83 V C 2.022 178.069 176.094 -0.079 0.000 1.051 83 V CA 1.969 64.236 62.300 -0.054 0.000 1.018 83 V CB -0.623 31.183 31.823 -0.029 0.000 0.641 83 V HN 0.325 nan 8.190 nan 0.000 0.445 84 F N 0.110 120.089 119.950 0.048 0.000 2.216 84 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 84 F C 2.483 178.289 175.800 0.009 0.000 1.085 84 F CA 1.681 59.689 58.000 0.013 0.000 1.326 84 F CB -0.227 38.737 39.000 -0.061 0.000 1.027 84 F HN 0.177 nan 8.300 nan 0.000 0.497 85 E N 0.957 121.261 120.200 0.173 0.000 2.072 85 E HA -0.165 4.182 4.350 -0.004 0.000 0.191 85 E C 2.021 178.665 176.600 0.074 0.000 0.985 85 E CA 1.301 57.764 56.400 0.105 0.000 0.801 85 E CB -0.458 29.289 29.700 0.079 0.000 0.750 85 E HN 0.388 nan 8.360 nan 0.000 0.452 86 L N -0.558 120.697 121.223 0.053 0.000 2.141 86 L HA -0.119 4.218 4.340 -0.004 0.000 0.209 86 L C 1.554 178.446 176.870 0.037 0.000 1.094 86 L CA 0.674 55.533 54.840 0.030 0.000 0.763 86 L CB -0.083 41.979 42.059 0.005 0.000 0.908 86 L HN 0.217 nan 8.230 nan 0.000 0.437 87 C N 0.307 119.640 119.300 0.055 0.000 2.319 87 C HA 0.166 4.624 4.460 -0.004 0.000 0.350 87 C C 2.506 177.555 174.990 0.098 0.000 1.326 87 C CA 0.085 59.144 59.018 0.068 0.000 1.737 87 C CB -1.375 26.400 27.740 0.058 0.000 1.988 87 C HN 0.469 nan 8.230 nan 0.000 0.582 88 K N 2.406 122.855 120.400 0.082 0.000 2.052 88 K HA -0.242 4.076 4.320 -0.004 0.000 0.215 88 K C 1.053 177.693 176.600 0.067 0.000 1.053 88 K CA 2.301 58.633 56.287 0.075 0.000 0.934 88 K CB -0.906 nan 32.500 nan 0.000 0.717 88 K HN 0.884 nan 8.250 nan 0.000 0.450 89 N N -0.022 118.712 118.700 0.057 0.000 2.416 89 N HA 0.163 4.901 4.740 -0.004 0.000 0.267 89 N C -0.646 174.898 175.510 0.058 0.000 1.294 89 N CA -0.430 52.650 53.050 0.050 0.000 0.891 89 N CB 0.836 39.344 38.487 0.035 0.000 1.238 89 N HN 0.388 nan 8.380 nan 0.000 0.508 90 E N 1.127 121.372 120.200 0.075 0.000 2.349 90 E HA 0.277 4.624 4.350 -0.004 0.000 0.262 90 E C 1.110 177.768 176.600 0.097 0.000 1.088 90 E CA 0.245 56.700 56.400 0.090 0.000 0.899 90 E CB 1.023 30.784 29.700 0.101 0.000 1.044 90 E HN 0.366 nan 8.360 nan 0.000 0.420 91 E N 1.731 122.003 120.200 0.120 0.000 2.110 91 E HA 0.223 4.570 4.350 -0.004 0.000 0.193 91 E C 0.591 177.234 176.600 0.072 0.000 0.950 91 E CA 1.180 57.645 56.400 0.108 0.000 0.840 91 E CB -0.420 29.365 29.700 0.141 0.000 0.809 91 E HN 0.609 nan 8.360 nan 0.000 0.465 92 E N -0.461 119.772 120.200 0.055 0.000 2.343 92 E HA 0.725 5.073 4.350 -0.004 0.000 0.270 92 E C -1.225 175.298 176.600 -0.128 0.000 0.895 92 E CA -0.611 55.694 56.400 -0.157 0.000 0.767 92 E CB 1.837 31.245 29.700 -0.486 0.000 1.248 92 E HN 0.269 nan 8.360 nan 0.000 0.440 93 I N 1.262 121.701 120.570 -0.218 0.000 2.534 93 I HA 0.466 4.634 4.170 -0.004 0.000 0.288 93 I C -1.324 174.654 176.117 -0.232 0.000 1.077 93 I CA -1.481 59.754 61.300 -0.109 0.000 1.051 93 I CB 1.369 39.353 38.000 -0.026 0.000 1.234 93 I HN 0.664 nan 8.210 nan 0.000 0.425 94 F N 6.028 125.956 119.950 -0.036 0.000 2.361 94 F HA 0.404 4.931 4.527 0.000 0.000 0.364 94 F C 0.619 176.435 175.800 0.027 0.000 1.120 94 F CA -0.668 57.345 58.000 0.022 0.000 1.102 94 F CB 0.913 39.906 39.000 -0.012 0.000 1.183 94 F HN 0.120 nan 8.300 nan 0.000 0.476 95 I N 4.786 125.483 120.570 0.212 0.000 2.421 95 I HA -0.057 4.111 4.170 -0.004 0.000 0.291 95 I C 0.500 176.753 176.117 0.227 0.000 1.089 95 I CA 0.156 61.479 61.300 0.039 0.000 1.354 95 I CB -0.333 37.632 38.000 -0.057 0.000 1.413 95 I HN 0.581 nan 8.210 nan 0.000 0.513 96 F N 5.162 125.062 119.950 -0.084 0.000 2.727 96 F HA 0.403 4.935 4.527 0.008 0.000 0.302 96 F C 1.385 177.072 175.800 -0.187 0.000 1.097 96 F CA 0.236 58.221 58.000 -0.026 0.000 1.330 96 F CB 0.060 39.039 39.000 -0.034 0.000 1.084 96 F HN 0.724 nan 8.300 nan 0.000 0.578 97 G N 0.585 109.058 108.800 -0.544 0.000 2.553 97 G HA2 0.272 4.230 3.960 -0.004 0.000 0.242 97 G HA3 0.272 4.230 3.960 -0.004 0.000 0.242 97 G C 0.187 174.726 174.900 -0.601 0.000 1.277 97 G CA -0.281 44.067 45.100 -1.254 0.000 0.910 97 G HN 1.419 nan 8.290 nan 0.000 0.576 98 G N -2.561 105.951 108.800 -0.481 0.000 3.039 98 G HA2 0.456 4.413 3.960 -0.004 0.000 0.686 98 G HA3 0.456 4.413 3.960 -0.004 0.000 0.686 98 G C 0.942 175.676 174.900 -0.276 0.000 1.066 98 G CA 0.758 45.705 45.100 -0.254 0.000 0.774 98 G HN 2.458 nan 8.290 nan 0.000 0.591 99 A N 1.403 124.247 122.820 0.041 0.000 1.969 99 A HA -0.008 4.309 4.320 -0.004 0.000 0.218 99 A C 2.257 179.885 177.584 0.073 0.000 1.169 99 A CA 2.299 54.455 52.037 0.197 0.000 0.635 99 A CB -0.301 18.818 19.000 0.199 0.000 0.810 99 A HN 0.862 nan 8.150 nan 0.000 0.445 100 Q N -1.091 118.718 119.800 0.014 0.000 2.124 100 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 100 Q C 1.759 177.775 176.000 0.027 0.000 0.977 100 Q CA 1.435 57.250 55.803 0.020 0.000 0.850 100 Q CB -0.255 28.486 28.738 0.005 0.000 0.901 100 Q HN 0.636 nan 8.270 nan 0.000 0.429 101 I N -0.783 119.760 120.570 -0.044 0.000 2.500 101 I HA -0.193 3.974 4.170 -0.004 0.000 0.252 101 I C 1.462 177.580 176.117 0.002 0.000 1.142 101 I CA 1.000 62.294 61.300 -0.010 0.000 1.451 101 I CB -0.199 37.728 38.000 -0.122 0.000 1.093 101 I HN 0.137 nan 8.210 nan 0.000 0.430 102 Y N 0.664 120.926 120.300 -0.064 0.000 2.145 102 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 102 Y C 2.374 178.306 175.900 0.052 0.000 1.145 102 Y CA 1.190 59.134 58.100 -0.260 0.000 1.148 102 Y CB -0.985 37.274 38.460 -0.334 0.000 0.981 102 Y HN 0.162 nan 8.280 nan 0.000 0.507 103 D N 0.038 120.554 120.400 0.193 0.000 2.133 103 D HA -0.184 4.454 4.640 -0.004 0.000 0.195 103 D C 2.220 178.641 176.300 0.201 0.000 0.997 103 D CA 1.316 55.416 54.000 0.167 0.000 0.840 103 D CB -0.508 40.347 40.800 0.092 0.000 0.947 103 D HN 0.297 nan 8.370 nan 0.000 0.452 104 L N -1.057 120.298 121.223 0.219 0.000 2.191 104 L HA -0.099 4.239 4.340 -0.004 0.000 0.212 104 L C 1.582 178.553 176.870 0.168 0.000 1.103 104 L CA 0.755 55.681 54.840 0.142 0.000 0.769 104 L CB -0.247 41.845 42.059 0.055 0.000 0.908 104 L HN -0.025 nan 8.230 nan 0.000 0.438 105 F N -1.794 118.375 119.950 0.366 0.000 2.653 105 F HA 0.080 4.606 4.527 -0.001 0.000 0.304 105 F C 1.669 177.796 175.800 0.545 0.000 1.092 105 F CA -0.338 58.008 58.000 0.578 0.000 1.279 105 F CB 0.292 39.639 39.000 0.579 0.000 1.044 105 F HN -0.105 nan 8.300 nan 0.000 0.564 106 L N 1.603 123.148 121.223 0.536 0.000 2.079 106 L HA -0.094 4.243 4.340 -0.004 0.000 0.210 106 L C -0.505 176.433 176.870 0.113 0.000 1.081 106 L CA 2.094 57.149 54.840 0.359 0.000 0.752 106 L CB -1.611 40.592 42.059 0.240 0.000 0.896 106 L HN -0.043 nan 8.230 nan 0.000 0.433 107 P HA -0.114 nan 4.420 nan 0.000 0.226 107 P C 0.532 177.611 177.300 -0.368 0.000 1.153 107 P CA 1.306 64.194 63.100 -0.352 0.000 0.777 107 P CB -0.023 31.262 31.700 -0.691 0.000 0.794 108 Y N -2.096 118.345 120.300 0.235 0.000 2.442 108 Y HA 0.127 4.675 4.550 -0.003 0.000 0.250 108 Y C 1.006 177.044 175.900 0.231 0.000 1.113 108 Y CA -0.663 57.589 58.100 0.253 0.000 1.273 108 Y CB -0.720 38.011 38.460 0.452 0.000 1.138 108 Y HN -0.344 nan 8.280 nan 0.000 0.522 109 V N 2.530 122.610 119.914 0.276 0.000 2.617 109 V HA -0.080 4.037 4.120 -0.004 0.000 0.304 109 V C 0.465 176.700 176.094 0.234 0.000 1.040 109 V CA 0.460 62.844 62.300 0.139 0.000 1.149 109 V CB 0.642 32.288 31.823 -0.295 0.000 0.914 109 V HN 0.318 nan 8.190 nan 0.000 0.487 110 D N 2.592 123.132 120.400 0.234 0.000 2.431 110 D HA 0.151 4.789 4.640 -0.004 0.000 0.227 110 D C 0.664 177.151 176.300 0.311 0.000 1.030 110 D CA 0.498 54.592 54.000 0.156 0.000 0.897 110 D CB 0.917 41.778 40.800 0.102 0.000 1.058 110 D HN 0.791 nan 8.370 nan 0.000 0.500 111 K N -0.446 120.200 120.400 0.411 0.000 2.578 111 K HA 0.561 4.879 4.320 -0.004 0.000 0.287 111 K C -1.901 174.805 176.600 0.177 0.000 1.010 111 K CA -0.794 55.769 56.287 0.459 0.000 0.889 111 K CB 1.505 34.141 32.500 0.228 0.000 1.514 111 K HN -0.152 nan 8.250 nan 0.000 0.424 112 L N 2.206 123.447 121.223 0.029 0.000 2.409 112 L HA 0.481 4.819 4.340 -0.004 0.000 0.272 112 L C -1.715 175.145 176.870 -0.017 0.000 0.980 112 L CA -0.838 54.006 54.840 0.008 0.000 0.826 112 L CB 1.733 43.688 42.059 -0.173 0.000 1.268 112 L HN 0.653 nan 8.230 nan 0.000 0.407 113 Y N 4.862 125.325 120.300 0.272 0.000 2.464 113 Y HA 0.541 5.091 4.550 0.001 0.000 0.326 113 Y C -0.229 175.818 175.900 0.245 0.000 0.969 113 Y CA -0.480 57.812 58.100 0.319 0.000 1.270 113 Y CB 1.044 39.726 38.460 0.369 0.000 1.103 113 Y HN 0.303 nan 8.280 nan 0.000 0.491 114 I N 2.726 123.503 120.570 0.346 0.000 2.436 114 I HA 0.358 4.526 4.170 -0.004 0.000 0.289 114 I C -0.280 175.977 176.117 0.233 0.000 1.010 114 I CA -0.576 60.827 61.300 0.172 0.000 1.098 114 I CB 2.072 40.120 38.000 0.081 0.000 1.266 114 I HN 0.409 nan 8.210 nan 0.000 0.434 115 T N 5.715 120.371 114.554 0.170 0.000 2.799 115 T HA 0.371 4.718 4.350 -0.004 0.000 0.286 115 T C -0.232 174.457 174.700 -0.018 0.000 0.973 115 T CA -0.592 61.598 62.100 0.150 0.000 1.035 115 T CB 0.764 69.738 68.868 0.177 0.000 0.932 115 T HN 0.384 nan 8.240 nan 0.000 0.469 116 K N 3.319 123.695 120.400 -0.040 0.000 2.339 116 K HA 0.448 4.765 4.320 -0.004 0.000 0.264 116 K C -0.468 176.148 176.600 0.025 0.000 0.986 116 K CA -0.763 55.498 56.287 -0.043 0.000 0.866 116 K CB 1.041 33.502 32.500 -0.065 0.000 1.103 116 K HN 0.396 nan 8.250 nan 0.000 0.441 117 I N 3.388 123.927 120.570 -0.052 0.000 2.371 117 I HA 0.099 4.266 4.170 -0.004 0.000 0.290 117 I C 0.413 176.644 176.117 0.190 0.000 1.028 117 I CA -0.229 61.053 61.300 -0.030 0.000 1.345 117 I CB 0.586 38.392 38.000 -0.323 0.000 1.407 117 I HN 0.571 nan 8.210 nan 0.000 0.501 118 H N 6.625 125.707 119.070 0.020 0.000 2.882 118 H HA 0.302 4.856 4.556 -0.004 0.000 0.258 118 H C -0.359 175.020 175.328 0.084 0.000 1.579 118 H CA -0.039 56.027 56.048 0.030 0.000 1.340 118 H CB 0.248 30.025 29.762 0.024 0.000 1.645 118 H HN 0.504 nan 8.280 nan 0.000 0.541 119 H N 1.042 120.105 119.070 -0.013 0.000 3.043 119 H HA 0.272 4.826 4.556 -0.003 0.000 0.317 119 H C -1.686 173.483 175.328 -0.265 0.000 1.321 119 H CA -0.635 55.300 56.048 -0.189 0.000 1.243 119 H CB 1.669 31.194 29.762 -0.395 0.000 1.924 119 H HN 0.528 nan 8.280 nan 0.000 0.527 120 A N 4.208 126.671 122.820 -0.595 0.000 2.253 120 A HA 0.553 4.871 4.320 -0.004 0.000 0.316 120 A C -1.171 176.274 177.584 -0.232 0.000 1.327 120 A CA -0.399 51.479 52.037 -0.266 0.000 0.917 120 A CB -0.508 18.368 19.000 -0.207 0.000 1.162 120 A HN 0.319 nan 8.150 nan 0.000 0.535 121 F N 0.733 120.788 119.950 0.176 0.000 2.422 121 F HA 0.518 5.044 4.527 -0.001 0.000 0.333 121 F C 1.221 177.071 175.800 0.083 0.000 1.095 121 F CA -0.029 58.070 58.000 0.164 0.000 1.038 121 F CB 1.555 40.666 39.000 0.184 0.000 1.156 121 F HN 0.655 nan 8.300 nan 0.000 0.483 122 E N 2.218 122.551 120.200 0.222 0.000 2.110 122 E HA 0.479 4.827 4.350 -0.004 0.000 0.300 122 E C 0.426 177.069 176.600 0.071 0.000 1.278 122 E CA -0.013 56.463 56.400 0.127 0.000 1.365 122 E CB -0.412 nan 29.700 nan 0.000 1.283 122 E HN 0.852 nan 8.360 nan 0.000 0.490 123 G N 0.136 108.940 108.800 0.006 0.000 2.532 123 G HA2 0.461 4.419 3.960 -0.004 0.000 0.291 123 G HA3 0.461 4.419 3.960 -0.004 0.000 0.291 123 G C 0.230 174.988 174.900 -0.237 0.000 1.349 123 G CA 0.221 45.238 45.100 -0.137 0.000 1.038 123 G HN 0.501 nan 8.290 nan 0.000 0.518 124 D N -3.142 117.076 120.400 -0.302 0.000 2.453 124 D HA 0.109 4.747 4.640 -0.004 0.000 0.256 124 D C 0.750 176.939 176.300 -0.186 0.000 1.152 124 D CA 0.363 54.249 54.000 -0.191 0.000 0.818 124 D CB 0.359 41.142 40.800 -0.029 0.000 1.259 124 D HN 0.557 nan 8.370 nan 0.000 0.531 125 T N -1.463 112.916 114.554 -0.292 0.000 2.797 125 T HA 0.674 5.022 4.350 -0.004 0.000 0.279 125 T C -0.776 173.776 174.700 -0.247 0.000 0.991 125 T CA -0.704 61.324 62.100 -0.121 0.000 0.979 125 T CB 1.060 69.902 68.868 -0.044 0.000 0.943 125 T HN -0.046 nan 8.240 nan 0.000 0.444 126 F N 1.941 121.941 119.950 0.082 0.000 2.538 126 F HA 0.582 5.108 4.527 -0.003 0.000 0.325 126 F C -0.094 175.807 175.800 0.168 0.000 1.066 126 F CA -1.689 56.381 58.000 0.117 0.000 0.946 126 F CB 1.554 40.602 39.000 0.080 0.000 1.199 126 F HN 0.663 nan 8.300 nan 0.000 0.473 127 F N 6.056 126.126 119.950 0.201 0.000 2.467 127 F HA 0.367 4.892 4.527 -0.005 0.000 0.362 127 F C -1.950 173.896 175.800 0.077 0.000 1.090 127 F CA -2.803 55.242 58.000 0.074 0.000 1.202 127 F CB 0.174 39.144 39.000 -0.051 0.000 1.113 127 F HN 0.175 nan 8.300 nan 0.000 0.541 128 P HA -0.056 nan 4.420 nan 0.000 0.267 128 P C -0.537 176.502 177.300 -0.435 0.000 1.200 128 P CA 0.044 62.919 63.100 -0.376 0.000 0.772 128 P CB 0.554 32.068 31.700 -0.310 0.000 0.855 129 E N 1.956 122.042 120.200 -0.190 0.000 2.437 129 E HA 0.111 4.458 4.350 -0.004 0.000 0.263 129 E C 0.205 176.731 176.600 -0.125 0.000 1.030 129 E CA 0.647 56.975 56.400 -0.119 0.000 0.934 129 E CB 0.355 30.013 29.700 -0.069 0.000 0.943 129 E HN 0.449 nan 8.360 nan 0.000 0.444 130 M N 0.942 120.489 119.600 -0.088 0.000 2.619 130 M HA 0.162 4.640 4.480 -0.004 0.000 0.297 130 M C -0.247 176.049 176.300 -0.008 0.000 1.229 130 M CA -0.854 54.402 55.300 -0.073 0.000 0.860 130 M CB 1.754 34.254 32.600 -0.166 0.000 1.741 130 M HN 0.271 nan 8.290 nan 0.000 0.462 131 D N 4.017 124.470 120.400 0.089 0.000 4.812 131 D HA -0.081 4.557 4.640 -0.004 0.000 0.206 131 D C -0.053 176.326 176.300 0.133 0.000 1.283 131 D CA 0.785 54.884 54.000 0.166 0.000 0.795 131 D CB 0.377 41.396 40.800 0.365 0.000 1.274 131 D HN 0.367 nan 8.370 nan 0.000 0.710 132 M N 2.089 121.733 119.600 0.073 0.000 2.247 132 M HA -0.055 4.422 4.480 -0.004 0.000 0.318 132 M C 1.458 177.810 176.300 0.086 0.000 1.054 132 M CA 0.071 55.407 55.300 0.060 0.000 1.117 132 M CB -0.717 31.905 32.600 0.036 0.000 1.515 132 M HN 0.495 nan 8.290 nan 0.000 0.442 133 T N -0.075 114.528 114.554 0.082 0.000 14.043 133 T HA -0.329 4.019 4.350 -0.004 0.000 0.422 133 T C 1.068 175.847 174.700 0.131 0.000 1.438 133 T CA 2.793 64.945 62.100 0.087 0.000 2.348 133 T CB -2.131 66.768 68.868 0.051 0.000 2.748 133 T HN 1.879 nan 8.240 nan 0.000 0.266 134 N N -0.404 118.338 118.700 0.070 0.000 2.065 134 N HA -0.296 4.442 4.740 -0.004 0.000 0.169 134 N C 0.348 175.873 175.510 0.024 0.000 0.608 134 N CA 2.507 55.553 53.050 -0.006 0.000 1.363 134 N CB -2.313 36.154 38.487 -0.034 0.000 1.390 134 N HN 1.578 nan 8.380 nan 0.000 0.417 135 W N 3.126 124.441 121.300 0.024 0.000 2.589 135 W HA 0.419 5.077 4.660 -0.004 0.000 0.350 135 W C 1.228 177.828 176.519 0.136 0.000 1.201 135 W CA 1.213 58.599 57.345 0.068 0.000 1.225 135 W CB -0.846 28.633 29.460 0.032 0.000 1.226 135 W HN 1.068 nan 8.180 nan 0.000 0.578 136 K N 3.655 124.218 120.400 0.272 0.000 2.205 136 K HA 0.286 4.604 4.320 -0.004 0.000 0.279 136 K C -0.011 176.755 176.600 0.276 0.000 1.027 136 K CA -0.726 55.698 56.287 0.228 0.000 0.932 136 K CB 0.739 nan 32.500 nan 0.000 1.032 136 K HN 0.617 nan 8.250 nan 0.000 0.466 137 E N 0.860 121.188 120.200 0.214 0.000 2.390 137 E HA 0.323 4.671 4.350 -0.004 0.000 0.261 137 E C -0.183 176.407 176.600 -0.015 0.000 1.076 137 E CA -0.083 56.317 56.400 -0.001 0.000 0.905 137 E CB 1.361 30.976 29.700 -0.142 0.000 0.984 137 E HN 0.265 nan 8.360 nan 0.000 0.427 138 V N 4.322 124.203 119.914 -0.055 0.000 3.380 138 V HA 0.283 4.401 4.120 -0.004 0.000 0.277 138 V C -1.186 174.976 176.094 0.114 0.000 1.590 138 V CA -0.157 62.163 62.300 0.033 0.000 1.019 138 V CB 0.469 32.329 31.823 0.061 0.000 0.828 138 V HN 0.627 nan 8.190 nan 0.000 0.427 139 F N 0.434 120.282 119.950 -0.169 0.000 2.623 139 F HA 0.654 5.179 4.527 -0.003 0.000 0.323 139 F C -1.394 174.265 175.800 -0.235 0.000 1.158 139 F CA -0.760 57.161 58.000 -0.132 0.000 1.030 139 F CB 1.673 40.648 39.000 -0.040 0.000 1.280 139 F HN -0.212 nan 8.300 nan 0.000 0.474 140 V N 3.589 122.982 119.914 -0.868 0.000 2.789 140 V HA 0.888 5.005 4.120 -0.004 0.000 0.311 140 V C -1.110 174.437 176.094 -0.912 0.000 1.073 140 V CA -0.804 60.983 62.300 -0.854 0.000 0.921 140 V CB 1.771 33.216 31.823 -0.630 0.000 1.009 140 V HN 0.823 nan 8.190 nan 0.000 0.426 141 E N 1.651 121.488 120.200 -0.606 0.000 2.388 141 E HA 0.678 5.026 4.350 -0.004 0.000 0.282 141 E C -1.078 175.376 176.600 -0.243 0.000 1.026 141 E CA -0.488 55.687 56.400 -0.375 0.000 0.820 141 E CB 1.700 31.224 29.700 -0.294 0.000 1.226 141 E HN 0.907 nan 8.360 nan 0.000 0.432 142 K N 1.538 121.798 120.400 -0.234 0.000 2.213 142 K HA 0.711 5.029 4.320 -0.004 0.000 0.270 142 K C 0.373 176.728 176.600 -0.408 0.000 1.002 142 K CA -0.185 55.904 56.287 -0.330 0.000 0.868 142 K CB 1.323 33.660 32.500 -0.273 0.000 1.093 142 K HN 0.720 nan 8.250 nan 0.000 0.454 143 G N 0.283 108.643 108.800 -0.733 0.000 2.494 143 G HA2 0.547 4.505 3.960 -0.004 0.000 0.270 143 G HA3 0.547 4.505 3.960 -0.004 0.000 0.270 143 G C -0.422 174.037 174.900 -0.735 0.000 1.423 143 G CA -0.679 43.941 45.100 -0.798 0.000 1.055 143 G HN 0.565 nan 8.290 nan 0.000 0.536 144 L N 0.563 121.389 121.223 -0.662 0.000 2.342 144 L HA 0.346 4.684 4.340 -0.004 0.000 0.276 144 L C -0.325 176.448 176.870 -0.163 0.000 0.997 144 L CA -0.426 54.263 54.840 -0.252 0.000 0.838 144 L CB 1.873 43.920 42.059 -0.019 0.000 1.224 144 L HN 0.387 nan 8.230 nan 0.000 0.416 145 T N 2.012 116.474 114.554 -0.154 0.000 2.829 145 T HA 0.616 4.964 4.350 -0.004 0.000 0.282 145 T C -0.831 173.855 174.700 -0.023 0.000 0.990 145 T CA -0.485 61.581 62.100 -0.056 0.000 1.028 145 T CB 1.621 70.438 68.868 -0.085 0.000 0.951 145 T HN 0.731 nan 8.240 nan 0.000 0.460 146 D N -1.511 118.890 120.400 0.001 0.000 2.764 146 D HA 0.424 5.061 4.640 -0.004 0.000 0.293 146 D C -0.604 175.690 176.300 -0.011 0.000 1.287 146 D CA -0.887 53.110 54.000 -0.004 0.000 0.768 146 D CB 0.021 40.828 40.800 0.013 0.000 1.288 146 D HN 0.496 nan 8.370 nan 0.000 0.426 147 E N -1.073 119.118 120.200 -0.015 0.000 2.498 147 E HA 0.404 4.752 4.350 -0.004 0.000 0.252 147 E C 1.190 177.793 176.600 0.005 0.000 1.025 147 E CA 1.003 57.393 56.400 -0.017 0.000 0.938 147 E CB -0.731 28.961 29.700 -0.012 0.000 0.947 147 E HN 1.596 nan 8.360 nan 0.000 0.478 148 K N 1.626 122.030 120.400 0.007 0.000 3.088 148 K HA -0.123 4.194 4.320 -0.004 0.000 0.351 148 K C 0.647 177.289 176.600 0.069 0.000 0.649 148 K CA 0.889 57.199 56.287 0.038 0.000 1.514 148 K CB -1.912 nan 32.500 nan 0.000 1.031 148 K HN 0.804 nan 8.250 nan 0.000 0.538 149 N N 0.988 119.734 118.700 0.077 0.000 2.644 149 N HA 0.208 4.946 4.740 -0.004 0.000 0.313 149 N C -2.802 172.781 175.510 0.121 0.000 1.863 149 N CA -0.405 52.739 53.050 0.158 0.000 0.918 149 N CB 1.980 40.621 38.487 0.257 0.000 1.320 149 N HN 0.427 nan 8.380 nan 0.000 0.490 150 P HA 0.128 nan 4.420 nan 0.000 0.243 150 P C -1.008 176.025 177.300 -0.445 0.000 1.668 150 P CA 0.139 63.092 63.100 -0.245 0.000 0.898 150 P CB -0.502 31.005 31.700 -0.322 0.000 1.637 151 Y N -1.665 118.696 120.300 0.101 0.000 2.512 151 Y HA 0.418 4.965 4.550 -0.005 0.000 0.348 151 Y C 0.837 176.814 175.900 0.128 0.000 0.990 151 Y CA -1.058 57.103 58.100 0.101 0.000 1.033 151 Y CB 1.544 40.059 38.460 0.092 0.000 1.259 151 Y HN -0.306 nan 8.280 nan 0.000 0.461 152 T N 3.462 118.134 114.554 0.198 0.000 2.749 152 T HA 0.512 4.860 4.350 -0.004 0.000 0.295 152 T C -1.300 173.348 174.700 -0.086 0.000 0.936 152 T CA -0.177 61.893 62.100 -0.050 0.000 1.060 152 T CB -0.626 68.178 68.868 -0.106 0.000 0.904 152 T HN 0.519 nan 8.240 nan 0.000 0.500 153 Y N 0.692 120.820 120.300 -0.287 0.000 2.534 153 Y HA 0.700 5.248 4.550 -0.003 0.000 0.345 153 Y C -0.934 174.689 175.900 -0.462 0.000 1.031 153 Y CA -2.078 55.804 58.100 -0.364 0.000 1.022 153 Y CB 0.510 38.778 38.460 -0.320 0.000 1.292 153 Y HN 0.658 nan 8.280 nan 0.000 0.459 154 Y N 1.080 121.219 120.300 -0.269 0.000 2.391 154 Y HA 0.694 5.241 4.550 -0.004 0.000 0.341 154 Y C -1.714 174.142 175.900 -0.073 0.000 0.965 154 Y CA -2.268 55.674 58.100 -0.263 0.000 1.067 154 Y CB 0.895 39.306 38.460 -0.083 0.000 1.199 154 Y HN 0.904 nan 8.280 nan 0.000 0.450 155 Y N 3.318 123.634 120.300 0.027 0.000 2.335 155 Y HA 0.453 5.001 4.550 -0.003 0.000 0.331 155 Y C 0.606 176.617 175.900 0.185 0.000 1.094 155 Y CA 0.018 58.140 58.100 0.037 0.000 1.253 155 Y CB 0.632 38.957 38.460 -0.225 0.000 1.203 155 Y HN 0.796 nan 8.280 nan 0.000 0.508 156 H N 1.486 120.695 119.070 0.233 0.000 2.768 156 H HA 0.636 5.189 4.556 -0.005 0.000 0.371 156 H C -1.340 174.076 175.328 0.147 0.000 1.151 156 H CA -1.067 55.033 56.048 0.086 0.000 1.165 156 H CB 2.498 32.288 29.762 0.045 0.000 1.722 156 H HN 0.348 nan 8.280 nan 0.000 0.543 157 V N 3.285 123.228 119.914 0.049 0.000 2.612 157 V HA 0.250 4.368 4.120 -0.004 0.000 0.301 157 V C -1.208 174.787 176.094 -0.165 0.000 1.059 157 V CA -0.879 61.400 62.300 -0.035 0.000 0.886 157 V CB 1.141 32.930 31.823 -0.058 0.000 1.007 157 V HN 0.621 nan 8.190 nan 0.000 0.426 158 Y N 1.667 121.983 120.300 0.027 0.000 2.587 158 Y HA 0.777 5.324 4.550 -0.005 0.000 0.337 158 Y C 0.365 176.416 175.900 0.252 0.000 1.065 158 Y CA -0.882 57.309 58.100 0.152 0.000 1.126 158 Y CB 1.998 40.563 38.460 0.175 0.000 1.279 158 Y HN 0.564 nan 8.280 nan 0.000 0.489 159 E N 0.908 121.417 120.200 0.514 0.000 2.331 159 E HA 0.332 4.679 4.350 -0.004 0.000 0.275 159 E C -1.591 175.096 176.600 0.144 0.000 0.895 159 E CA -1.325 55.291 56.400 0.360 0.000 0.753 159 E CB 2.815 32.603 29.700 0.146 0.000 1.216 159 E HN 0.548 nan 8.360 nan 0.000 0.434 160 K N 1.007 121.190 120.400 -0.361 0.000 2.139 160 K HA 0.525 4.842 4.320 -0.004 0.000 0.243 160 K C -0.377 176.035 176.600 -0.313 0.000 0.983 160 K CA -0.735 55.170 56.287 -0.636 0.000 0.890 160 K CB 1.212 32.896 32.500 -1.360 0.000 1.090 160 K HN 0.163 nan 8.250 nan 0.000 0.445 161 Q N 0.000 119.652 119.800 -0.247 0.000 2.315 161 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 161 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 161 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 161 Q HN 0.000 nan 8.270 nan 0.000 0.481