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 1dyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQQKSLTLIV ALTTSYGIGR SNSLPWKLKK EISYFKRVTS FVPTFDSFES DATA SEQUENCE MNVVLMGRKT WESIPLQFRP LKGRINVVIT RNESLDLGNG IHSAKSLDHA DATA SEQUENCE LELLYRTYGS ESSVQINRIF VIGGAQLYKA AMDHPKLDRI MATIIYKDIH DATA SEQUENCE CDVFFPLKFR DKEWSSVWKK EKHSDLESWV GTKVPHGKIN EDGFDYEFEM DATA SEQUENCE WTRDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.752 175.510 0.403 0.000 1.280 2 N CA 0.000 53.220 53.050 0.283 0.000 0.885 2 N CB 0.000 38.556 38.487 0.114 0.000 1.341 3 Q N 0.063 119.967 119.800 0.173 0.000 2.385 3 Q HA 0.580 4.905 4.340 -0.026 0.000 0.262 3 Q C -0.196 175.711 176.000 -0.155 0.000 1.050 3 Q CA -0.085 55.784 55.803 0.110 0.000 0.903 3 Q CB 1.520 30.294 28.738 0.060 0.000 1.325 3 Q HN 0.112 nan 8.270 nan 0.000 0.485 4 Q N -0.933 118.826 119.800 -0.067 0.000 7.951 4 Q HA -0.015 4.310 4.340 -0.026 0.000 0.369 4 Q C -0.821 175.183 176.000 0.007 0.000 0.945 4 Q CA 0.039 55.773 55.803 -0.116 0.000 0.540 4 Q CB -0.192 28.362 28.738 -0.307 0.000 0.157 4 Q HN 0.555 nan 8.270 nan 0.000 0.899 5 K N 1.486 121.925 120.400 0.065 0.000 2.168 5 K HA 0.473 4.778 4.320 -0.026 0.000 0.258 5 K C -0.044 176.602 176.600 0.077 0.000 1.010 5 K CA -0.003 56.328 56.287 0.073 0.000 0.929 5 K CB 0.650 33.205 32.500 0.092 0.000 0.998 5 K HN 0.127 nan 8.250 nan 0.000 0.479 6 S N 0.997 116.731 115.700 0.056 0.000 2.617 6 S HA 0.240 4.694 4.470 -0.026 0.000 0.269 6 S C -0.320 174.288 174.600 0.013 0.000 1.292 6 S CA -0.741 57.489 58.200 0.049 0.000 1.010 6 S CB 0.424 63.658 63.200 0.056 0.000 0.944 6 S HN 0.206 nan 8.310 nan 0.000 0.536 7 L N 2.204 123.428 121.223 0.002 0.000 2.325 7 L HA 0.481 4.805 4.340 -0.026 0.000 0.279 7 L C 0.378 177.238 176.870 -0.017 0.000 1.054 7 L CA 0.183 55.001 54.840 -0.037 0.000 0.804 7 L CB 1.290 43.313 42.059 -0.060 0.000 1.200 7 L HN 0.607 nan 8.230 nan 0.000 0.436 8 T N 4.024 118.542 114.554 -0.060 0.000 2.807 8 T HA 0.540 4.874 4.350 -0.026 0.000 0.279 8 T C -0.493 174.287 174.700 0.133 0.000 0.993 8 T CA -0.417 61.677 62.100 -0.010 0.000 0.970 8 T CB 1.347 70.168 68.868 -0.078 0.000 0.950 8 T HN 0.422 nan 8.240 nan 0.000 0.441 9 L N 4.289 125.594 121.223 0.136 0.000 2.309 9 L HA 0.769 5.094 4.340 -0.026 0.000 0.282 9 L C -0.967 176.024 176.870 0.203 0.000 1.036 9 L CA -0.921 54.035 54.840 0.193 0.000 0.806 9 L CB 0.946 43.052 42.059 0.078 0.000 1.220 9 L HN 0.695 nan 8.230 nan 0.000 0.429 10 I N 5.443 126.201 120.570 0.313 0.000 2.498 10 I HA 0.646 4.801 4.170 -0.026 0.000 0.290 10 I C -1.627 174.664 176.117 0.290 0.000 1.032 10 I CA -0.473 60.997 61.300 0.283 0.000 1.073 10 I CB 1.903 40.102 38.000 0.332 0.000 1.251 10 I HN 0.468 nan 8.210 nan 0.000 0.426 11 V N 6.582 126.584 119.914 0.148 0.000 3.048 11 V HA 0.878 4.983 4.120 -0.026 0.000 0.303 11 V C -1.317 174.825 176.094 0.081 0.000 1.214 11 V CA -0.183 62.172 62.300 0.093 0.000 0.984 11 V CB 2.155 33.816 31.823 -0.270 0.000 1.054 11 V HN 0.873 nan 8.190 nan 0.000 0.430 12 A N 6.644 129.538 122.820 0.124 0.000 2.304 12 A HA 0.927 5.231 4.320 -0.026 0.000 0.314 12 A C -0.932 176.692 177.584 0.068 0.000 1.187 12 A CA -0.472 51.606 52.037 0.068 0.000 0.810 12 A CB 0.963 20.040 19.000 0.128 0.000 1.183 12 A HN 1.703 nan 8.150 nan 0.000 0.487 13 L N 0.668 121.809 121.223 -0.136 0.000 2.424 13 L HA 0.912 5.236 4.340 -0.026 0.000 0.258 13 L C -0.010 176.674 176.870 -0.309 0.000 0.995 13 L CA -0.732 54.028 54.840 -0.134 0.000 0.821 13 L CB 1.983 43.946 42.059 -0.160 0.000 1.383 13 L HN 0.635 nan 8.230 nan 0.000 0.410 14 T N -2.675 111.745 114.554 -0.225 0.000 2.849 14 T HA 0.199 4.534 4.350 -0.026 0.000 0.284 14 T C 1.339 175.833 174.700 -0.344 0.000 1.004 14 T CA 0.193 62.136 62.100 -0.262 0.000 1.021 14 T CB 1.051 69.869 68.868 -0.085 0.000 1.013 14 T HN 0.905 nan 8.240 nan 0.000 0.527 15 T N -1.174 113.179 114.554 -0.335 0.000 2.946 15 T HA -0.086 4.249 4.350 -0.026 0.000 0.271 15 T C 1.647 176.164 174.700 -0.305 0.000 1.104 15 T CA 1.089 62.970 62.100 -0.365 0.000 1.114 15 T CB -0.650 68.095 68.868 -0.205 0.000 0.867 15 T HN 0.516 nan 8.240 nan 0.000 0.513 16 S N 0.427 116.059 115.700 -0.114 0.000 2.634 16 S HA 0.286 4.740 4.470 -0.026 0.000 0.221 16 S C -0.219 174.575 174.600 0.323 0.000 0.952 16 S CA -0.649 57.618 58.200 0.111 0.000 0.930 16 S CB -0.674 62.644 63.200 0.196 0.000 0.780 16 S HN 0.638 nan 8.310 nan 0.000 0.498 17 Y N -0.732 119.637 120.300 0.116 0.000 4.668 17 Y HA -0.239 4.296 4.550 -0.025 0.000 0.234 17 Y C 1.047 177.094 175.900 0.246 0.000 1.056 17 Y CA 0.306 58.511 58.100 0.176 0.000 2.025 17 Y CB -2.142 36.458 38.460 0.234 0.000 1.613 17 Y HN 0.359 nan 8.280 nan 0.000 0.653 18 G N 0.942 109.850 108.800 0.180 0.000 2.432 18 G HA2 0.464 4.409 3.960 -0.026 0.000 0.257 18 G HA3 0.464 4.409 3.960 -0.026 0.000 0.257 18 G C 0.931 175.820 174.900 -0.017 0.000 1.238 18 G CA 0.028 44.979 45.100 -0.249 0.000 0.838 18 G HN 0.673 nan 8.290 nan 0.000 0.547 19 I N -0.409 120.105 120.570 -0.094 0.000 4.592 19 I HA 0.566 4.721 4.170 -0.026 0.000 0.329 19 I C 0.684 176.722 176.117 -0.132 0.000 1.309 19 I CA -0.092 61.247 61.300 0.064 0.000 1.243 19 I CB 0.826 38.950 38.000 0.207 0.000 1.241 19 I HN 0.655 nan 8.210 nan 0.000 0.434 20 G N 1.292 109.934 108.800 -0.262 0.000 2.550 20 G HA2 0.675 4.620 3.960 -0.026 0.000 0.293 20 G HA3 0.675 4.620 3.960 -0.026 0.000 0.293 20 G C -1.917 172.800 174.900 -0.305 0.000 1.402 20 G CA -0.925 43.973 45.100 -0.337 0.000 0.784 20 G HN 0.283 nan 8.290 nan 0.000 0.482 21 R N -0.946 119.394 120.500 -0.266 0.000 2.522 21 R HA 0.531 4.855 4.340 -0.026 0.000 0.273 21 R C -0.048 176.166 176.300 -0.144 0.000 1.133 21 R CA 0.474 56.462 56.100 -0.186 0.000 0.969 21 R CB 0.960 31.166 30.300 -0.157 0.000 1.235 21 R HN 1.322 nan 8.270 nan 0.000 0.433 22 S N 3.669 119.311 115.700 -0.096 0.000 3.698 22 S HA -0.177 4.278 4.470 -0.026 0.000 0.338 22 S C -0.149 174.391 174.600 -0.101 0.000 1.089 22 S CA 0.936 59.090 58.200 -0.077 0.000 0.991 22 S CB -1.609 61.553 63.200 -0.064 0.000 0.909 22 S HN 0.963 nan 8.310 nan 0.000 0.485 23 N N -0.702 117.931 118.700 -0.112 0.000 2.725 23 N HA -0.176 4.548 4.740 -0.026 0.000 0.249 23 N C -0.354 175.061 175.510 -0.158 0.000 1.103 23 N CA 1.451 54.429 53.050 -0.119 0.000 0.707 23 N CB -1.299 37.136 38.487 -0.088 0.000 1.043 23 N HN 0.806 nan 8.380 nan 0.000 0.553 24 S N -0.662 114.917 115.700 -0.201 0.000 2.671 24 S HA 0.574 5.028 4.470 -0.026 0.000 0.277 24 S C -0.506 173.868 174.600 -0.377 0.000 1.165 24 S CA -0.897 57.146 58.200 -0.263 0.000 0.822 24 S CB 1.978 65.036 63.200 -0.237 0.000 1.150 24 S HN 0.058 nan 8.310 nan 0.000 0.479 25 L N 3.212 124.138 121.223 -0.496 0.000 2.367 25 L HA 0.375 4.700 4.340 -0.026 0.000 0.275 25 L C -1.483 174.911 176.870 -0.793 0.000 1.129 25 L CA -1.681 52.635 54.840 -0.874 0.000 0.839 25 L CB -0.101 41.404 42.059 -0.924 0.000 1.133 25 L HN 0.456 nan 8.230 nan 0.000 0.453 26 P HA 0.019 nan 4.420 nan 0.000 0.253 26 P C -1.169 176.022 177.300 -0.181 0.000 1.281 26 P CA 0.200 63.074 63.100 -0.377 0.000 0.792 26 P CB -0.259 31.340 31.700 -0.169 0.000 1.193 27 W N 0.389 121.559 121.300 -0.218 0.000 3.033 27 W HA 0.565 5.209 4.660 -0.026 0.000 0.336 27 W C -0.914 175.418 176.519 -0.311 0.000 1.173 27 W CA -1.456 55.646 57.345 -0.406 0.000 1.185 27 W CB 0.893 29.837 29.460 -0.861 0.000 1.425 27 W HN -0.292 nan 8.180 nan 0.000 0.536 28 K N 2.509 122.900 120.400 -0.015 0.000 2.404 28 K HA 0.662 4.966 4.320 -0.026 0.000 0.257 28 K C -1.476 175.140 176.600 0.028 0.000 1.026 28 K CA -0.729 55.561 56.287 0.005 0.000 0.951 28 K CB 1.209 33.726 32.500 0.027 0.000 1.203 28 K HN 0.414 nan 8.250 nan 0.000 0.446 29 L N 3.990 125.233 121.223 0.033 0.000 2.442 29 L HA 0.251 4.576 4.340 -0.026 0.000 0.261 29 L C 1.088 178.004 176.870 0.078 0.000 1.000 29 L CA -0.257 54.593 54.840 0.017 0.000 0.882 29 L CB 1.324 43.270 42.059 -0.188 0.000 1.207 29 L HN 0.734 nan 8.230 nan 0.000 0.443 30 K N 1.804 122.276 120.400 0.119 0.000 2.009 30 K HA -0.140 4.164 4.320 -0.026 0.000 0.210 30 K C 1.300 178.007 176.600 0.179 0.000 1.049 30 K CA 1.409 57.781 56.287 0.140 0.000 0.929 30 K CB 0.406 32.986 32.500 0.132 0.000 0.714 30 K HN 0.310 nan 8.250 nan 0.000 0.440 31 K N 0.744 121.279 120.400 0.224 0.000 2.283 31 K HA -0.105 4.199 4.320 -0.026 0.000 0.202 31 K C 1.951 178.768 176.600 0.362 0.000 1.048 31 K CA 0.749 57.212 56.287 0.292 0.000 0.948 31 K CB -0.039 32.659 32.500 0.330 0.000 0.742 31 K HN 0.284 nan 8.250 nan 0.000 0.458 32 E N 1.280 121.639 120.200 0.266 0.000 2.072 32 E HA -0.086 4.248 4.350 -0.026 0.000 0.190 32 E C 1.840 178.620 176.600 0.301 0.000 0.982 32 E CA 0.644 57.188 56.400 0.240 0.000 0.803 32 E CB 0.114 29.740 29.700 -0.123 0.000 0.755 32 E HN 0.088 nan 8.360 nan 0.000 0.453 33 I N 1.021 121.728 120.570 0.228 0.000 2.394 33 I HA -0.165 3.990 4.170 -0.026 0.000 0.251 33 I C 2.240 178.532 176.117 0.290 0.000 1.136 33 I CA 0.827 62.281 61.300 0.256 0.000 1.425 33 I CB -1.249 36.873 38.000 0.203 0.000 1.079 33 I HN -0.018 nan 8.210 nan 0.000 0.425 34 S N 0.264 116.107 115.700 0.239 0.000 2.387 34 S HA -0.193 4.262 4.470 -0.026 0.000 0.226 34 S C 1.985 176.679 174.600 0.157 0.000 1.026 34 S CA 0.786 59.090 58.200 0.174 0.000 0.972 34 S CB -0.590 62.700 63.200 0.149 0.000 0.814 34 S HN 0.463 nan 8.310 nan 0.000 0.477 35 Y N 2.058 122.396 120.300 0.063 0.000 2.097 35 Y HA -0.243 4.271 4.550 -0.061 0.000 0.282 35 Y C 2.037 177.907 175.900 -0.050 0.000 1.152 35 Y CA 1.663 59.711 58.100 -0.087 0.000 1.136 35 Y CB -0.761 37.520 38.460 -0.298 0.000 0.975 35 Y HN 0.229 nan 8.280 nan 0.000 0.498 36 F N 1.497 121.446 119.950 -0.001 0.000 2.063 36 F HA -0.333 4.180 4.527 -0.023 0.000 0.298 36 F C 2.466 178.149 175.800 -0.196 0.000 1.109 36 F CA 2.687 60.623 58.000 -0.105 0.000 1.212 36 F CB -0.663 38.360 39.000 0.038 0.000 0.973 36 F HN 0.124 nan 8.300 nan 0.000 0.480 37 K N 0.306 120.643 120.400 -0.106 0.000 2.009 37 K HA -0.222 4.083 4.320 -0.026 0.000 0.210 37 K C 2.412 178.847 176.600 -0.274 0.000 1.049 37 K CA 1.815 57.992 56.287 -0.182 0.000 0.929 37 K CB -0.445 32.059 32.500 0.008 0.000 0.714 37 K HN 0.249 nan 8.250 nan 0.000 0.440 38 R N -0.112 120.250 120.500 -0.229 0.000 2.080 38 R HA -0.131 4.193 4.340 -0.026 0.000 0.236 38 R C 2.186 178.298 176.300 -0.313 0.000 1.137 38 R CA 1.940 57.905 56.100 -0.225 0.000 0.943 38 R CB -0.383 29.787 30.300 -0.216 0.000 0.846 38 R HN 0.111 nan 8.270 nan 0.000 0.431 39 V N 0.209 119.811 119.914 -0.521 0.000 2.307 39 V HA -0.226 3.878 4.120 -0.026 0.000 0.245 39 V C 2.346 178.098 176.094 -0.569 0.000 1.045 39 V CA 2.256 64.246 62.300 -0.517 0.000 1.024 39 V CB -0.707 30.701 31.823 -0.692 0.000 0.651 39 V HN 0.623 nan 8.190 nan 0.000 0.449 40 T N -3.129 110.918 114.554 -0.845 0.000 3.085 40 T HA -0.047 4.287 4.350 -0.026 0.000 0.263 40 T C 1.692 176.147 174.700 -0.408 0.000 1.127 40 T CA 1.353 62.855 62.100 -0.996 0.000 1.103 40 T CB -0.035 68.147 68.868 -1.143 0.000 0.921 40 T HN 0.398 nan 8.240 nan 0.000 0.510 41 S N 0.297 115.832 115.700 -0.275 0.000 2.497 41 S HA 0.323 4.777 4.470 -0.026 0.000 0.218 41 S C 0.203 174.775 174.600 -0.048 0.000 1.023 41 S CA -0.767 57.353 58.200 -0.132 0.000 0.913 41 S CB -0.292 62.835 63.200 -0.122 0.000 0.800 41 S HN 0.595 nan 8.310 nan 0.000 0.505 42 F N 3.738 123.585 119.950 -0.172 0.000 2.578 42 F HA 0.344 4.906 4.527 0.057 0.000 0.381 42 F C -0.505 175.226 175.800 -0.116 0.000 1.069 42 F CA -0.167 57.747 58.000 -0.143 0.000 1.231 42 F CB 0.340 39.239 39.000 -0.167 0.000 1.086 42 F HN -0.196 nan 8.300 nan 0.000 0.564 43 V N 7.878 127.350 119.914 -0.736 0.000 2.638 43 V HA 0.340 4.445 4.120 -0.026 0.000 0.306 43 V C -2.125 173.440 176.094 -0.882 0.000 1.052 43 V CA -1.994 59.854 62.300 -0.753 0.000 0.885 43 V CB 1.856 33.474 31.823 -0.341 0.000 0.999 43 V HN 0.665 nan 8.190 nan 0.000 0.424 44 P HA 0.009 nan 4.420 nan 0.000 0.264 44 P C 1.211 178.416 177.300 -0.158 0.000 1.179 44 P CA 0.442 63.313 63.100 -0.382 0.000 0.763 44 P CB 0.435 32.026 31.700 -0.182 0.000 0.806 45 T N -0.100 114.431 114.554 -0.037 0.000 2.684 45 T HA -0.279 4.055 4.350 -0.026 0.000 0.267 45 T C 1.587 176.340 174.700 0.088 0.000 1.036 45 T CA 1.207 63.304 62.100 -0.005 0.000 1.148 45 T CB -1.308 67.581 68.868 0.034 0.000 0.863 45 T HN 0.263 nan 8.240 nan 0.000 0.436 46 F N 3.115 123.094 119.950 0.048 0.000 2.091 46 F HA -0.136 4.373 4.527 -0.030 0.000 0.299 46 F C 1.810 177.718 175.800 0.180 0.000 1.103 46 F CA 2.078 60.157 58.000 0.132 0.000 1.228 46 F CB -0.392 38.640 39.000 0.054 0.000 0.984 46 F HN 0.163 nan 8.300 nan 0.000 0.477 47 D N -0.825 119.699 120.400 0.207 0.000 2.363 47 D HA -0.056 4.568 4.640 -0.026 0.000 0.226 47 D C 2.125 178.451 176.300 0.044 0.000 1.020 47 D CA 0.648 54.709 54.000 0.101 0.000 0.892 47 D CB -0.103 40.735 40.800 0.064 0.000 0.900 47 D HN 0.249 nan 8.370 nan 0.000 0.531 48 S N 0.192 115.902 115.700 0.017 0.000 2.481 48 S HA -0.033 4.422 4.470 -0.026 0.000 0.231 48 S C 1.329 175.872 174.600 -0.095 0.000 0.996 48 S CA 0.371 58.498 58.200 -0.121 0.000 0.942 48 S CB -0.047 62.984 63.200 -0.282 0.000 0.768 48 S HN 0.210 nan 8.310 nan 0.000 0.520 49 F N 1.713 121.587 119.950 -0.127 0.000 2.147 49 F HA 0.143 4.657 4.527 -0.022 0.000 0.291 49 F C 2.279 178.031 175.800 -0.081 0.000 1.093 49 F CA 0.443 58.380 58.000 -0.106 0.000 1.263 49 F CB -1.067 37.856 39.000 -0.127 0.000 1.036 49 F HN 0.054 nan 8.300 nan 0.000 0.481 50 E N 0.585 120.868 120.200 0.139 0.000 2.015 50 E HA -0.042 4.292 4.350 -0.026 0.000 0.191 50 E C 0.680 177.293 176.600 0.022 0.000 0.991 50 E CA 1.158 57.590 56.400 0.053 0.000 0.802 50 E CB -0.557 29.158 29.700 0.024 0.000 0.759 50 E HN 0.125 nan 8.360 nan 0.000 0.447 51 S N 1.415 117.115 115.700 -0.001 0.000 2.585 51 S HA 0.555 5.010 4.470 -0.026 0.000 0.277 51 S C 0.221 174.781 174.600 -0.067 0.000 1.241 51 S CA -0.678 57.499 58.200 -0.038 0.000 1.041 51 S CB 0.869 64.040 63.200 -0.049 0.000 0.987 51 S HN 0.239 nan 8.310 nan 0.000 0.512 52 M N 0.766 120.315 119.600 -0.085 0.000 2.593 52 M HA 0.617 5.082 4.480 -0.026 0.000 0.290 52 M C -1.495 174.752 176.300 -0.089 0.000 1.244 52 M CA -1.032 54.213 55.300 -0.092 0.000 0.857 52 M CB 1.390 33.938 32.600 -0.087 0.000 1.738 52 M HN 0.243 nan 8.290 nan 0.000 0.461 53 N N 0.853 119.524 118.700 -0.049 0.000 2.493 53 N HA 0.630 5.355 4.740 -0.026 0.000 0.275 53 N C -1.085 174.432 175.510 0.011 0.000 1.186 53 N CA -0.387 52.675 53.050 0.020 0.000 0.978 53 N CB 1.931 40.510 38.487 0.154 0.000 1.184 53 N HN 0.523 nan 8.380 nan 0.000 0.487 54 V N 0.908 120.852 119.914 0.049 0.000 2.513 54 V HA 0.400 4.505 4.120 -0.026 0.000 0.299 54 V C -0.052 176.134 176.094 0.154 0.000 1.035 54 V CA -0.809 61.515 62.300 0.039 0.000 0.889 54 V CB 2.067 33.863 31.823 -0.045 0.000 0.988 54 V HN 0.266 nan 8.190 nan 0.000 0.440 55 V N 6.089 126.084 119.914 0.135 0.000 2.378 55 V HA 0.479 4.583 4.120 -0.026 0.000 0.288 55 V C -0.374 175.806 176.094 0.143 0.000 1.016 55 V CA -0.358 62.053 62.300 0.186 0.000 0.840 55 V CB 1.620 33.547 31.823 0.174 0.000 0.994 55 V HN 0.649 nan 8.190 nan 0.000 0.431 56 L N 7.166 128.470 121.223 0.135 0.000 2.295 56 L HA 0.751 5.075 4.340 -0.026 0.000 0.285 56 L C -0.120 176.802 176.870 0.088 0.000 1.035 56 L CA -0.333 54.556 54.840 0.081 0.000 0.806 56 L CB 1.412 43.496 42.059 0.042 0.000 1.214 56 L HN 0.687 nan 8.230 nan 0.000 0.426 57 M N 1.085 120.725 119.600 0.067 0.000 2.575 57 M HA 0.731 5.196 4.480 -0.026 0.000 0.284 57 M C -0.225 176.088 176.300 0.022 0.000 1.253 57 M CA -0.635 54.696 55.300 0.052 0.000 0.861 57 M CB 1.992 34.669 32.600 0.129 0.000 1.733 57 M HN 0.441 nan 8.290 nan 0.000 0.462 58 G N 0.982 109.774 108.800 -0.013 0.000 2.569 58 G HA2 0.216 4.160 3.960 -0.026 0.000 0.249 58 G HA3 0.216 4.160 3.960 -0.026 0.000 0.249 58 G C 0.339 175.266 174.900 0.045 0.000 1.216 58 G CA -0.524 44.569 45.100 -0.012 0.000 0.845 58 G HN 0.954 nan 8.290 nan 0.000 0.568 59 R N 0.638 121.161 120.500 0.039 0.000 2.081 59 R HA -0.076 4.248 4.340 -0.026 0.000 0.235 59 R C 2.229 178.603 176.300 0.123 0.000 1.131 59 R CA 1.562 57.714 56.100 0.086 0.000 0.960 59 R CB -0.230 30.094 30.300 0.040 0.000 0.856 59 R HN 0.614 nan 8.270 nan 0.000 0.436 60 K N -0.783 119.648 120.400 0.052 0.000 2.148 60 K HA -0.045 4.260 4.320 -0.026 0.000 0.204 60 K C 2.025 178.629 176.600 0.006 0.000 1.050 60 K CA 1.727 58.027 56.287 0.023 0.000 0.942 60 K CB -0.029 32.465 32.500 -0.010 0.000 0.724 60 K HN 0.178 nan 8.250 nan 0.000 0.446 61 T N 0.891 115.450 114.554 0.009 0.000 2.708 61 T HA -0.193 4.141 4.350 -0.026 0.000 0.266 61 T C 1.217 175.939 174.700 0.037 0.000 1.037 61 T CA 1.044 63.137 62.100 -0.012 0.000 1.146 61 T CB -0.307 68.544 68.868 -0.027 0.000 0.865 61 T HN 0.466 nan 8.240 nan 0.000 0.435 62 W N 2.421 123.694 121.300 -0.045 0.000 2.305 62 W HA -0.210 4.434 4.660 -0.027 0.000 0.308 62 W C 1.638 178.138 176.519 -0.031 0.000 1.226 62 W CA 1.692 59.023 57.345 -0.024 0.000 1.253 62 W CB -0.260 29.195 29.460 -0.010 0.000 1.146 62 W HN 0.448 nan 8.180 nan 0.000 0.507 63 E N -0.047 120.161 120.200 0.013 0.000 2.204 63 E HA -0.136 4.198 4.350 -0.026 0.000 0.194 63 E C 2.238 178.733 176.600 -0.175 0.000 0.989 63 E CA 1.479 57.820 56.400 -0.098 0.000 0.824 63 E CB -0.316 29.384 29.700 0.000 0.000 0.756 63 E HN 0.081 nan 8.360 nan 0.000 0.477 64 S N 0.718 116.326 115.700 -0.154 0.000 2.461 64 S HA 0.023 4.478 4.470 -0.026 0.000 0.228 64 S C 0.929 175.387 174.600 -0.237 0.000 1.005 64 S CA 0.256 58.349 58.200 -0.179 0.000 0.942 64 S CB 0.009 63.113 63.200 -0.160 0.000 0.776 64 S HN 0.142 nan 8.310 nan 0.000 0.514 65 I N 3.369 123.772 120.570 -0.277 0.000 2.533 65 I HA 0.116 4.270 4.170 -0.026 0.000 0.284 65 I C -2.423 173.509 176.117 -0.308 0.000 1.109 65 I CA -2.330 58.794 61.300 -0.294 0.000 1.412 65 I CB 0.407 38.258 38.000 -0.247 0.000 1.396 65 I HN -0.084 nan 8.210 nan 0.000 0.543 66 P HA -0.114 nan 4.420 nan 0.000 0.257 66 P C 0.969 178.183 177.300 -0.144 0.000 1.162 66 P CA 0.332 63.256 63.100 -0.294 0.000 0.762 66 P CB 0.425 31.795 31.700 -0.549 0.000 0.753 67 L N 2.916 124.061 121.223 -0.131 0.000 2.211 67 L HA -0.334 3.990 4.340 -0.026 0.000 0.216 67 L C 1.891 178.748 176.870 -0.021 0.000 1.092 67 L CA 1.814 56.590 54.840 -0.107 0.000 0.767 67 L CB -0.085 41.925 42.059 -0.081 0.000 0.894 67 L HN 0.428 nan 8.230 nan 0.000 0.437 68 Q N -1.404 118.439 119.800 0.071 0.000 2.167 68 Q HA -0.141 4.184 4.340 -0.026 0.000 0.202 68 Q C 1.598 177.713 176.000 0.193 0.000 0.970 68 Q CA 1.505 57.403 55.803 0.157 0.000 0.855 68 Q CB -0.071 28.845 28.738 0.298 0.000 0.911 68 Q HN 0.399 nan 8.270 nan 0.000 0.438 69 F N -0.154 119.740 119.950 -0.093 0.000 2.765 69 F HA 0.202 4.712 4.527 -0.027 0.000 0.302 69 F C 0.342 176.088 175.800 -0.091 0.000 1.111 69 F CA 0.082 58.037 58.000 -0.075 0.000 1.359 69 F CB 0.368 39.318 39.000 -0.084 0.000 1.097 69 F HN -0.218 nan 8.300 nan 0.000 0.577 70 R N 1.294 121.802 120.500 0.013 0.000 2.338 70 R HA 0.336 4.660 4.340 -0.026 0.000 0.317 70 R C -2.280 174.030 176.300 0.015 0.000 0.968 70 R CA -1.649 54.376 56.100 -0.125 0.000 0.849 70 R CB 0.940 30.947 30.300 -0.488 0.000 1.128 70 R HN -0.093 nan 8.270 nan 0.000 0.448 71 P HA 0.166 nan 4.420 nan 0.000 0.280 71 P C -0.647 176.747 177.300 0.156 0.000 1.272 71 P CA -0.610 62.645 63.100 0.258 0.000 0.819 71 P CB 0.840 32.770 31.700 0.382 0.000 1.122 72 L N 1.003 122.342 121.223 0.194 0.000 2.530 72 L HA 0.104 4.429 4.340 -0.026 0.000 0.273 72 L C 1.118 178.036 176.870 0.081 0.000 1.141 72 L CA 0.039 54.961 54.840 0.138 0.000 0.905 72 L CB -0.650 41.525 42.059 0.193 0.000 1.202 72 L HN 0.232 nan 8.230 nan 0.000 0.473 73 K N 2.918 123.335 120.400 0.029 0.000 2.451 73 K HA 0.162 4.467 4.320 -0.026 0.000 0.280 73 K C 1.145 177.738 176.600 -0.011 0.000 1.020 73 K CA 0.682 56.970 56.287 0.001 0.000 1.008 73 K CB 0.519 32.998 32.500 -0.035 0.000 0.917 73 K HN 0.885 nan 8.250 nan 0.000 0.478 74 G N 2.658 111.454 108.800 -0.008 0.000 2.159 74 G HA2 -0.303 3.642 3.960 -0.026 0.000 0.256 74 G HA3 -0.303 3.642 3.960 -0.026 0.000 0.256 74 G C -0.115 174.769 174.900 -0.026 0.000 0.977 74 G CA 0.028 45.113 45.100 -0.025 0.000 0.652 74 G HN 0.578 nan 8.290 nan 0.000 0.531 75 R N -0.738 119.760 120.500 -0.003 0.000 2.686 75 R HA 0.642 4.966 4.340 -0.026 0.000 0.286 75 R C 0.163 176.481 176.300 0.029 0.000 0.969 75 R CA -1.007 55.096 56.100 0.005 0.000 0.898 75 R CB 1.483 31.790 30.300 0.011 0.000 1.183 75 R HN 0.194 nan 8.270 nan 0.000 0.456 76 I N 2.788 123.359 120.570 0.002 0.000 2.436 76 I HA 0.043 4.197 4.170 -0.026 0.000 0.289 76 I C -0.015 176.145 176.117 0.071 0.000 1.083 76 I CA 0.338 61.652 61.300 0.022 0.000 1.372 76 I CB 0.228 38.164 38.000 -0.107 0.000 1.408 76 I HN 0.396 nan 8.210 nan 0.000 0.516 77 N N 6.136 124.905 118.700 0.115 0.000 2.421 77 N HA 0.505 5.230 4.740 -0.026 0.000 0.285 77 N C -1.089 174.473 175.510 0.086 0.000 1.027 77 N CA -0.635 52.487 53.050 0.120 0.000 0.918 77 N CB 2.557 41.147 38.487 0.171 0.000 1.152 77 N HN 0.206 nan 8.380 nan 0.000 0.485 78 V N 2.199 122.144 119.914 0.052 0.000 2.588 78 V HA 0.338 4.442 4.120 -0.026 0.000 0.304 78 V C -0.040 176.025 176.094 -0.047 0.000 1.042 78 V CA -0.819 61.486 62.300 0.010 0.000 0.877 78 V CB 2.044 33.872 31.823 0.009 0.000 0.996 78 V HN 0.335 nan 8.190 nan 0.000 0.425 79 V N 5.279 125.114 119.914 -0.133 0.000 2.435 79 V HA 0.487 4.591 4.120 -0.026 0.000 0.290 79 V C -0.159 175.882 176.094 -0.088 0.000 1.030 79 V CA -0.611 61.604 62.300 -0.141 0.000 0.881 79 V CB 1.683 33.305 31.823 -0.335 0.000 0.983 79 V HN 0.574 nan 8.190 nan 0.000 0.445 80 I N 3.897 124.439 120.570 -0.048 0.000 2.331 80 I HA 0.576 4.730 4.170 -0.026 0.000 0.292 80 I C 0.251 176.344 176.117 -0.041 0.000 0.998 80 I CA 0.358 61.636 61.300 -0.036 0.000 1.267 80 I CB 1.065 39.054 38.000 -0.018 0.000 1.386 80 I HN 0.777 nan 8.210 nan 0.000 0.476 81 T N 5.719 120.244 114.554 -0.048 0.000 3.159 81 T HA 0.368 4.702 4.350 -0.026 0.000 0.343 81 T C 0.613 175.281 174.700 -0.054 0.000 1.364 81 T CA -0.524 61.549 62.100 -0.046 0.000 1.102 81 T CB 1.127 69.964 68.868 -0.053 0.000 1.263 81 T HN 0.658 nan 8.240 nan 0.000 0.477 82 R N 2.243 122.715 120.500 -0.047 0.000 2.127 82 R HA 0.238 4.563 4.340 -0.026 0.000 0.217 82 R C 1.043 177.315 176.300 -0.048 0.000 1.074 82 R CA 0.478 56.544 56.100 -0.056 0.000 0.991 82 R CB 0.058 30.331 30.300 -0.046 0.000 0.895 82 R HN 0.367 nan 8.270 nan 0.000 0.450 83 N N 1.788 120.466 118.700 -0.036 0.000 2.652 83 N HA -0.053 4.671 4.740 -0.026 0.000 0.259 83 N C 0.506 175.997 175.510 -0.032 0.000 1.240 83 N CA 0.149 53.182 53.050 -0.028 0.000 0.951 83 N CB 0.164 38.640 38.487 -0.018 0.000 1.281 83 N HN 0.427 nan 8.380 nan 0.000 0.507 84 E N -0.342 119.832 120.200 -0.043 0.000 2.085 84 E HA -0.250 4.084 4.350 -0.026 0.000 0.194 84 E C 1.290 177.865 176.600 -0.041 0.000 0.994 84 E CA 1.450 57.819 56.400 -0.051 0.000 0.801 84 E CB -0.253 29.412 29.700 -0.058 0.000 0.743 84 E HN 0.241 nan 8.360 nan 0.000 0.453 85 S N 1.526 117.206 115.700 -0.033 0.000 4.135 85 S HA -0.332 4.122 4.470 -0.026 0.000 0.538 85 S C 0.759 175.345 174.600 -0.025 0.000 1.060 85 S CA 1.814 59.999 58.200 -0.025 0.000 3.492 85 S CB -1.816 61.373 63.200 -0.018 0.000 2.226 85 S HN 0.776 nan 8.310 nan 0.000 0.457 86 L N 1.643 122.853 121.223 -0.021 0.000 2.435 86 L HA 0.789 5.113 4.340 -0.026 0.000 0.253 86 L C -0.391 176.464 176.870 -0.025 0.000 1.087 86 L CA -0.814 54.013 54.840 -0.020 0.000 0.950 86 L CB -0.581 41.472 42.059 -0.011 0.000 1.304 86 L HN 0.539 nan 8.230 nan 0.000 0.453 87 D N 2.388 122.759 120.400 -0.048 0.000 2.364 87 D HA 0.335 4.959 4.640 -0.026 0.000 0.236 87 D C -0.659 175.611 176.300 -0.050 0.000 1.221 87 D CA 0.353 54.307 54.000 -0.077 0.000 0.891 87 D CB 0.797 41.522 40.800 -0.125 0.000 1.190 87 D HN 0.523 nan 8.370 nan 0.000 0.449 88 L N 1.802 122.996 121.223 -0.048 0.000 2.446 88 L HA 0.735 5.060 4.340 -0.026 0.000 0.268 88 L C -0.781 176.085 176.870 -0.008 0.000 0.975 88 L CA -0.181 54.658 54.840 -0.002 0.000 0.848 88 L CB 0.772 42.860 42.059 0.047 0.000 1.225 88 L HN 0.485 nan 8.230 nan 0.000 0.410 89 G N 3.232 112.011 108.800 -0.035 0.000 2.750 89 G HA2 0.191 4.136 3.960 -0.026 0.000 0.298 89 G HA3 0.191 4.136 3.960 -0.026 0.000 0.298 89 G C -0.977 173.892 174.900 -0.051 0.000 1.412 89 G CA -0.840 44.232 45.100 -0.046 0.000 1.078 89 G HN 0.596 nan 8.290 nan 0.000 0.573 90 N N 1.101 119.789 118.700 -0.020 0.000 3.178 90 N HA 0.394 5.119 4.740 -0.026 0.000 0.300 90 N C 1.243 176.716 175.510 -0.062 0.000 1.242 90 N CA 0.506 53.539 53.050 -0.028 0.000 1.192 90 N CB 0.404 38.892 38.487 0.002 0.000 1.463 90 N HN 1.277 nan 8.380 nan 0.000 0.539 91 G N 0.963 109.687 108.800 -0.128 0.000 2.132 91 G HA2 -0.261 3.683 3.960 -0.026 0.000 0.234 91 G HA3 -0.261 3.683 3.960 -0.026 0.000 0.234 91 G C 0.065 174.757 174.900 -0.347 0.000 0.989 91 G CA -0.542 44.417 45.100 -0.234 0.000 0.676 91 G HN 0.404 nan 8.290 nan 0.000 0.522 92 I N 2.577 122.996 120.570 -0.251 0.000 2.416 92 I HA 0.315 4.469 4.170 -0.026 0.000 0.288 92 I C 1.070 177.020 176.117 -0.280 0.000 1.051 92 I CA -0.786 60.377 61.300 -0.228 0.000 1.375 92 I CB 0.495 38.346 38.000 -0.248 0.000 1.407 92 I HN 0.157 nan 8.210 nan 0.000 0.516 93 H N 3.982 123.000 119.070 -0.086 0.000 2.488 93 H HA 0.392 4.932 4.556 -0.027 0.000 0.347 93 H C -0.308 174.939 175.328 -0.135 0.000 1.174 93 H CA -0.621 55.380 56.048 -0.079 0.000 1.307 93 H CB 1.784 31.536 29.762 -0.017 0.000 1.517 93 H HN 0.457 nan 8.280 nan 0.000 0.554 94 S N -0.128 115.584 115.700 0.021 0.000 2.536 94 S HA 0.710 5.165 4.470 -0.026 0.000 0.298 94 S C -1.133 173.455 174.600 -0.021 0.000 1.083 94 S CA -0.367 57.800 58.200 -0.055 0.000 0.995 94 S CB 1.290 64.441 63.200 -0.082 0.000 1.058 94 S HN 0.893 nan 8.310 nan 0.000 0.488 95 A N 2.709 125.508 122.820 -0.034 0.000 2.594 95 A HA 0.604 4.908 4.320 -0.026 0.000 0.295 95 A C 0.131 177.687 177.584 -0.047 0.000 1.071 95 A CA -0.615 51.410 52.037 -0.019 0.000 0.685 95 A CB 1.160 20.169 19.000 0.015 0.000 1.285 95 A HN 0.911 nan 8.150 nan 0.000 0.405 96 K N -0.055 120.285 120.400 -0.099 0.000 2.400 96 K HA 0.245 4.550 4.320 -0.026 0.000 0.194 96 K C 0.440 176.978 176.600 -0.104 0.000 1.033 96 K CA 1.212 57.401 56.287 -0.165 0.000 1.021 96 K CB 0.007 32.342 32.500 -0.275 0.000 0.808 96 K HN 1.140 nan 8.250 nan 0.000 0.505 97 S N -1.004 114.695 115.700 -0.000 0.000 2.636 97 S HA 0.151 4.605 4.470 -0.026 0.000 0.268 97 S C 0.333 174.995 174.600 0.104 0.000 1.159 97 S CA -0.879 57.371 58.200 0.082 0.000 0.815 97 S CB 0.745 64.043 63.200 0.162 0.000 1.130 97 S HN 0.018 nan 8.310 nan 0.000 0.471 98 L N 1.283 122.561 121.223 0.091 0.000 2.017 98 L HA 0.060 4.385 4.340 -0.026 0.000 0.208 98 L C 1.917 178.821 176.870 0.056 0.000 1.073 98 L CA 2.280 57.154 54.840 0.056 0.000 0.745 98 L CB -0.958 41.137 42.059 0.061 0.000 0.894 98 L HN 0.837 nan 8.230 nan 0.000 0.432 99 D N -1.836 118.637 120.400 0.121 0.000 2.183 99 D HA -0.164 4.460 4.640 -0.026 0.000 0.203 99 D C 2.002 178.292 176.300 -0.016 0.000 0.969 99 D CA 0.959 55.007 54.000 0.079 0.000 0.842 99 D CB -0.047 40.800 40.800 0.078 0.000 0.957 99 D HN 0.542 nan 8.370 nan 0.000 0.484 100 H N 0.646 119.722 119.070 0.010 0.000 2.357 100 H HA -0.023 4.518 4.556 -0.026 0.000 0.301 100 H C 2.120 177.420 175.328 -0.045 0.000 1.082 100 H CA 1.204 57.246 56.048 -0.010 0.000 1.342 100 H CB 0.157 29.914 29.762 -0.007 0.000 1.389 100 H HN 0.070 nan 8.280 nan 0.000 0.511 101 A N 1.330 124.188 122.820 0.063 0.000 1.892 101 A HA -0.178 4.127 4.320 -0.026 0.000 0.218 101 A C 2.662 180.157 177.584 -0.150 0.000 1.188 101 A CA 1.502 53.513 52.037 -0.043 0.000 0.631 101 A CB -0.976 17.999 19.000 -0.042 0.000 0.822 101 A HN 0.280 nan 8.150 nan 0.000 0.447 102 L N -0.913 120.197 121.223 -0.188 0.000 2.056 102 L HA -0.170 4.154 4.340 -0.026 0.000 0.207 102 L C 2.642 179.256 176.870 -0.426 0.000 1.078 102 L CA 1.621 56.212 54.840 -0.415 0.000 0.749 102 L CB -0.547 41.338 42.059 -0.290 0.000 0.901 102 L HN 0.535 nan 8.230 nan 0.000 0.433 103 E N 1.069 121.190 120.200 -0.132 0.000 2.077 103 E HA -0.247 4.087 4.350 -0.026 0.000 0.193 103 E C 2.014 178.588 176.600 -0.044 0.000 0.989 103 E CA 1.347 57.736 56.400 -0.018 0.000 0.800 103 E CB -0.431 29.256 29.700 -0.022 0.000 0.746 103 E HN 0.255 nan 8.360 nan 0.000 0.452 104 L N 0.427 121.608 121.223 -0.071 0.000 1.990 104 L HA -0.155 4.169 4.340 -0.026 0.000 0.213 104 L C 2.276 179.081 176.870 -0.108 0.000 1.072 104 L CA 1.985 56.779 54.840 -0.076 0.000 0.755 104 L CB -0.855 41.162 42.059 -0.070 0.000 0.889 104 L HN 0.328 nan 8.230 nan 0.000 0.432 105 L N -1.772 119.351 121.223 -0.167 0.000 2.079 105 L HA -0.249 4.075 4.340 -0.026 0.000 0.210 105 L C 2.519 179.431 176.870 0.069 0.000 1.081 105 L CA 1.216 56.017 54.840 -0.065 0.000 0.752 105 L CB -0.897 41.027 42.059 -0.225 0.000 0.896 105 L HN 0.278 nan 8.230 nan 0.000 0.433 106 Y N -0.424 119.899 120.300 0.038 0.000 2.242 106 Y HA -0.145 4.389 4.550 -0.027 0.000 0.291 106 Y C 2.781 178.690 175.900 0.014 0.000 1.137 106 Y CA 0.766 58.885 58.100 0.032 0.000 1.181 106 Y CB -0.663 37.804 38.460 0.013 0.000 0.989 106 Y HN 0.087 nan 8.280 nan 0.000 0.527 107 R N -0.291 120.279 120.500 0.117 0.000 2.062 107 R HA -0.112 4.212 4.340 -0.026 0.000 0.229 107 R C 1.851 178.128 176.300 -0.039 0.000 1.128 107 R CA 1.858 57.977 56.100 0.032 0.000 0.960 107 R CB -0.295 30.010 30.300 0.009 0.000 0.855 107 R HN 0.226 nan 8.270 nan 0.000 0.432 108 T N -0.447 114.033 114.554 -0.124 0.000 2.904 108 T HA -0.099 4.235 4.350 -0.026 0.000 0.267 108 T C 0.066 174.457 174.700 -0.515 0.000 1.059 108 T CA 1.111 62.988 62.100 -0.372 0.000 1.137 108 T CB -0.063 68.461 68.868 -0.574 0.000 0.879 108 T HN 0.282 nan 8.240 nan 0.000 0.467 109 Y N 1.024 121.333 120.300 0.015 0.000 2.516 109 Y HA 0.543 5.080 4.550 -0.023 0.000 0.341 109 Y C 1.096 177.025 175.900 0.048 0.000 0.912 109 Y CA -1.353 56.765 58.100 0.030 0.000 1.167 109 Y CB 0.071 38.543 38.460 0.020 0.000 1.195 109 Y HN 0.100 nan 8.280 nan 0.000 0.610 110 G N 0.141 109.004 108.800 0.104 0.000 2.588 110 G HA2 0.168 4.112 3.960 -0.026 0.000 0.278 110 G HA3 0.168 4.112 3.960 -0.026 0.000 0.278 110 G C 0.942 175.880 174.900 0.063 0.000 1.307 110 G CA -0.063 45.081 45.100 0.074 0.000 1.016 110 G HN 0.374 nan 8.290 nan 0.000 0.503 111 S N -1.574 114.148 115.700 0.038 0.000 2.727 111 S HA -0.050 4.404 4.470 -0.026 0.000 0.226 111 S C 1.425 176.036 174.600 0.019 0.000 0.963 111 S CA 1.212 59.428 58.200 0.026 0.000 0.950 111 S CB -0.040 63.167 63.200 0.013 0.000 0.779 111 S HN 0.746 nan 8.310 nan 0.000 0.532 112 E N 1.494 121.705 120.200 0.019 0.000 2.057 112 E HA 0.057 4.392 4.350 -0.026 0.000 0.190 112 E C 0.562 177.174 176.600 0.019 0.000 0.969 112 E CA 0.191 56.597 56.400 0.010 0.000 0.812 112 E CB -0.214 29.485 29.700 -0.001 0.000 0.777 112 E HN 0.441 nan 8.360 nan 0.000 0.455 113 S N 0.666 116.386 115.700 0.033 0.000 2.573 113 S HA -0.039 4.415 4.470 -0.026 0.000 0.297 113 S C 1.118 175.760 174.600 0.070 0.000 1.280 113 S CA 0.378 58.613 58.200 0.059 0.000 1.061 113 S CB 0.784 64.054 63.200 0.118 0.000 0.812 113 S HN 0.413 nan 8.310 nan 0.000 0.500 114 S N 2.847 118.589 115.700 0.070 0.000 2.461 114 S HA 0.028 4.482 4.470 -0.026 0.000 0.228 114 S C 0.442 175.091 174.600 0.082 0.000 1.005 114 S CA 0.043 58.279 58.200 0.060 0.000 0.942 114 S CB -0.128 63.101 63.200 0.049 0.000 0.776 114 S HN 0.485 nan 8.310 nan 0.000 0.514 115 V N 3.011 123.008 119.914 0.139 0.000 2.350 115 V HA 0.423 4.528 4.120 -0.026 0.000 0.276 115 V C -0.430 175.762 176.094 0.163 0.000 1.028 115 V CA -0.674 61.712 62.300 0.144 0.000 0.860 115 V CB 1.245 33.178 31.823 0.184 0.000 0.990 115 V HN 0.268 nan 8.190 nan 0.000 0.453 116 Q N 3.568 123.406 119.800 0.064 0.000 2.257 116 Q HA 0.624 4.948 4.340 -0.026 0.000 0.262 116 Q C -0.649 175.327 176.000 -0.039 0.000 0.997 116 Q CA -0.663 55.164 55.803 0.040 0.000 0.873 116 Q CB 3.096 31.857 28.738 0.037 0.000 1.312 116 Q HN 0.651 nan 8.270 nan 0.000 0.450 117 I N 1.601 122.152 120.570 -0.033 0.000 2.428 117 I HA 0.136 4.291 4.170 -0.026 0.000 0.296 117 I C 1.469 177.560 176.117 -0.043 0.000 0.985 117 I CA -0.051 61.203 61.300 -0.076 0.000 1.260 117 I CB 0.990 38.955 38.000 -0.059 0.000 1.389 117 I HN 0.655 nan 8.210 nan 0.000 0.484 118 N N 5.212 123.872 118.700 -0.065 0.000 2.429 118 N HA 0.212 4.936 4.740 -0.026 0.000 0.220 118 N C 0.253 175.718 175.510 -0.076 0.000 1.024 118 N CA 0.015 53.021 53.050 -0.074 0.000 1.105 118 N CB 0.574 38.995 38.487 -0.110 0.000 1.376 118 N HN 0.470 nan 8.380 nan 0.000 0.565 119 R N 0.273 120.718 120.500 -0.092 0.000 2.732 119 R HA 0.553 4.877 4.340 -0.026 0.000 0.278 119 R C -0.850 175.335 176.300 -0.191 0.000 0.976 119 R CA -0.590 55.405 56.100 -0.175 0.000 0.963 119 R CB 2.196 32.334 30.300 -0.270 0.000 1.150 119 R HN 0.288 nan 8.270 nan 0.000 0.478 120 I N 2.200 122.606 120.570 -0.274 0.000 2.406 120 I HA 0.358 4.513 4.170 -0.026 0.000 0.290 120 I C -0.918 175.009 176.117 -0.316 0.000 0.999 120 I CA -0.480 60.712 61.300 -0.181 0.000 1.124 120 I CB 1.140 39.074 38.000 -0.109 0.000 1.289 120 I HN 0.306 nan 8.210 nan 0.000 0.441 121 F N 4.899 124.884 119.950 0.058 0.000 2.508 121 F HA 0.533 5.045 4.527 -0.026 0.000 0.325 121 F C -0.018 175.842 175.800 0.101 0.000 1.090 121 F CA -0.898 57.160 58.000 0.096 0.000 0.945 121 F CB 1.933 40.983 39.000 0.084 0.000 1.156 121 F HN -0.009 nan 8.300 nan 0.000 0.463 122 V N 4.729 124.824 119.914 0.300 0.000 2.370 122 V HA 0.237 4.341 4.120 -0.026 0.000 0.279 122 V C 0.577 176.878 176.094 0.344 0.000 1.029 122 V CA -0.381 62.066 62.300 0.247 0.000 0.870 122 V CB 1.294 33.248 31.823 0.218 0.000 0.984 122 V HN 0.745 nan 8.190 nan 0.000 0.451 123 I N 2.026 122.753 120.570 0.262 0.000 4.025 123 I HA 0.810 4.965 4.170 -0.026 0.000 0.336 123 I C 0.646 176.814 176.117 0.085 0.000 1.390 123 I CA 0.246 61.731 61.300 0.308 0.000 1.099 123 I CB 0.282 38.524 38.000 0.403 0.000 1.049 123 I HN 0.737 nan 8.210 nan 0.000 0.394 124 G N 0.062 108.693 108.800 -0.282 0.000 2.354 124 G HA2 0.277 4.222 3.960 -0.026 0.000 0.582 124 G HA3 0.277 4.222 3.960 -0.026 0.000 0.582 124 G C -0.314 174.313 174.900 -0.456 0.000 1.316 124 G CA -0.559 44.055 45.100 -0.811 0.000 0.995 124 G HN 0.494 nan 8.290 nan 0.000 0.573 125 G N -1.138 107.425 108.800 -0.394 0.000 2.630 125 G HA2 0.707 4.651 3.960 -0.026 0.000 0.223 125 G HA3 0.707 4.651 3.960 -0.026 0.000 0.223 125 G C 1.608 176.267 174.900 -0.401 0.000 1.434 125 G CA 1.250 46.121 45.100 -0.382 0.000 1.057 125 G HN 1.924 nan 8.290 nan 0.000 0.570 126 A N -1.222 121.550 122.820 -0.079 0.000 1.877 126 A HA -0.109 4.196 4.320 -0.026 0.000 0.216 126 A C 2.289 179.873 177.584 -0.000 0.000 1.186 126 A CA 2.285 54.369 52.037 0.079 0.000 0.620 126 A CB -0.883 18.165 19.000 0.079 0.000 0.822 126 A HN 0.648 nan 8.150 nan 0.000 0.443 127 Q N -0.800 118.978 119.800 -0.037 0.000 2.045 127 Q HA -0.182 4.142 4.340 -0.026 0.000 0.206 127 Q C 2.106 178.082 176.000 -0.039 0.000 0.991 127 Q CA 1.746 57.530 55.803 -0.032 0.000 0.851 127 Q CB -0.248 28.472 28.738 -0.030 0.000 0.911 127 Q HN 0.656 nan 8.270 nan 0.000 0.418 128 L N -0.285 120.887 121.223 -0.084 0.000 2.083 128 L HA -0.217 4.108 4.340 -0.026 0.000 0.209 128 L C 2.063 178.928 176.870 -0.008 0.000 1.083 128 L CA 1.417 56.215 54.840 -0.070 0.000 0.752 128 L CB -0.370 41.620 42.059 -0.115 0.000 0.899 128 L HN 0.412 nan 8.230 nan 0.000 0.433 129 Y N 0.358 120.636 120.300 -0.037 0.000 2.207 129 Y HA -0.293 4.240 4.550 -0.027 0.000 0.287 129 Y C 2.672 178.467 175.900 -0.174 0.000 1.156 129 Y CA 1.363 59.405 58.100 -0.097 0.000 1.182 129 Y CB -0.625 37.721 38.460 -0.190 0.000 0.979 129 Y HN 0.197 nan 8.280 nan 0.000 0.521 130 K N 0.123 120.523 120.400 0.001 0.000 2.025 130 K HA -0.157 4.147 4.320 -0.026 0.000 0.207 130 K C 2.341 178.940 176.600 -0.001 0.000 1.049 130 K CA 1.172 57.428 56.287 -0.053 0.000 0.933 130 K CB -0.271 32.200 32.500 -0.048 0.000 0.714 130 K HN 0.204 nan 8.250 nan 0.000 0.438 131 A N 1.184 124.021 122.820 0.027 0.000 1.892 131 A HA -0.170 4.135 4.320 -0.026 0.000 0.218 131 A C 2.334 179.977 177.584 0.099 0.000 1.188 131 A CA 2.174 54.247 52.037 0.061 0.000 0.631 131 A CB -0.871 18.164 19.000 0.058 0.000 0.822 131 A HN 0.518 nan 8.150 nan 0.000 0.447 132 A N -1.295 121.586 122.820 0.102 0.000 1.930 132 A HA -0.043 4.261 4.320 -0.026 0.000 0.217 132 A C 2.097 179.762 177.584 0.135 0.000 1.175 132 A CA 1.760 53.874 52.037 0.129 0.000 0.627 132 A CB -0.431 18.653 19.000 0.141 0.000 0.815 132 A HN 0.424 nan 8.150 nan 0.000 0.443 133 M N 0.134 119.777 119.600 0.072 0.000 2.279 133 M HA -0.091 4.374 4.480 -0.026 0.000 0.264 133 M C 0.704 177.052 176.300 0.080 0.000 1.062 133 M CA 1.098 56.426 55.300 0.046 0.000 1.099 133 M CB -1.205 31.347 32.600 -0.081 0.000 1.394 133 M HN 0.295 nan 8.290 nan 0.000 0.426 134 D N -1.213 119.235 120.400 0.080 0.000 2.355 134 D HA -0.022 4.602 4.640 -0.026 0.000 0.218 134 D C 0.526 176.880 176.300 0.090 0.000 1.004 134 D CA 0.380 54.427 54.000 0.078 0.000 0.880 134 D CB -0.296 40.537 40.800 0.055 0.000 0.911 134 D HN 0.420 nan 8.370 nan 0.000 0.528 135 H N 1.157 120.259 119.070 0.053 0.000 2.610 135 H HA 0.110 4.651 4.556 -0.025 0.000 0.336 135 H C -1.368 173.990 175.328 0.050 0.000 1.087 135 H CA -1.329 54.750 56.048 0.050 0.000 1.405 135 H CB 1.585 31.379 29.762 0.053 0.000 1.460 135 H HN -0.183 nan 8.280 nan 0.000 0.538 136 P HA -0.076 nan 4.420 nan 0.000 0.242 136 P C 0.221 177.601 177.300 0.132 0.000 1.197 136 P CA 0.863 63.965 63.100 0.003 0.000 0.765 136 P CB 0.423 32.068 31.700 -0.092 0.000 0.936 137 K N -0.753 119.865 120.400 0.363 0.000 2.358 137 K HA 0.180 4.484 4.320 -0.026 0.000 0.200 137 K C 0.686 177.381 176.600 0.158 0.000 1.030 137 K CA -0.415 56.018 56.287 0.244 0.000 1.097 137 K CB 0.370 33.023 32.500 0.255 0.000 0.862 137 K HN 0.181 nan 8.250 nan 0.000 0.534 138 L N 3.747 125.081 121.223 0.185 0.000 2.369 138 L HA 0.058 4.383 4.340 -0.026 0.000 0.279 138 L C 0.082 177.033 176.870 0.135 0.000 1.108 138 L CA 1.030 55.959 54.840 0.148 0.000 0.852 138 L CB 0.552 42.718 42.059 0.177 0.000 1.169 138 L HN 0.182 nan 8.230 nan 0.000 0.452 139 D N 4.354 124.819 120.400 0.108 0.000 2.520 139 D HA 0.117 4.742 4.640 -0.026 0.000 0.223 139 D C 0.341 176.712 176.300 0.119 0.000 1.186 139 D CA -0.199 53.826 54.000 0.041 0.000 0.821 139 D CB 0.589 41.383 40.800 -0.010 0.000 1.072 139 D HN 0.501 nan 8.370 nan 0.000 0.518 140 R N 0.113 120.730 120.500 0.196 0.000 2.604 140 R HA 0.597 4.921 4.340 -0.026 0.000 0.270 140 R C -1.852 174.484 176.300 0.061 0.000 1.052 140 R CA -0.633 55.535 56.100 0.113 0.000 0.902 140 R CB 1.491 31.697 30.300 -0.158 0.000 1.233 140 R HN -0.037 nan 8.270 nan 0.000 0.455 141 I N 4.853 125.426 120.570 0.005 0.000 2.468 141 I HA 0.321 4.475 4.170 -0.026 0.000 0.285 141 I C -0.469 175.629 176.117 -0.032 0.000 1.039 141 I CA -0.911 60.276 61.300 -0.188 0.000 1.074 141 I CB 2.023 39.583 38.000 -0.734 0.000 1.228 141 I HN 0.405 nan 8.210 nan 0.000 0.436 142 M N 5.815 125.424 119.600 0.015 0.000 2.151 142 M HA 0.509 4.973 4.480 -0.026 0.000 0.349 142 M C -0.013 176.381 176.300 0.155 0.000 1.284 142 M CA -0.239 55.147 55.300 0.142 0.000 1.173 142 M CB 0.484 33.203 32.600 0.199 0.000 1.469 142 M HN 0.587 nan 8.290 nan 0.000 0.439 143 A N 2.967 125.909 122.820 0.204 0.000 2.337 143 A HA 0.810 5.115 4.320 -0.026 0.000 0.329 143 A C -0.123 177.585 177.584 0.206 0.000 1.146 143 A CA -0.541 51.580 52.037 0.139 0.000 0.800 143 A CB 0.908 19.982 19.000 0.123 0.000 1.220 143 A HN 0.650 nan 8.150 nan 0.000 0.472 144 T N 3.718 118.351 114.554 0.131 0.000 2.743 144 T HA 0.435 4.770 4.350 -0.026 0.000 0.292 144 T C -0.083 174.533 174.700 -0.141 0.000 0.972 144 T CA -0.149 61.987 62.100 0.060 0.000 0.967 144 T CB 0.161 69.083 68.868 0.090 0.000 0.926 144 T HN 0.400 nan 8.240 nan 0.000 0.459 145 I N 4.717 125.171 120.570 -0.192 0.000 2.315 145 I HA 0.369 4.524 4.170 -0.026 0.000 0.291 145 I C 0.167 175.981 176.117 -0.504 0.000 1.006 145 I CA -0.735 60.325 61.300 -0.400 0.000 1.265 145 I CB 0.563 38.283 38.000 -0.466 0.000 1.387 145 I HN 0.577 nan 8.210 nan 0.000 0.475 146 I N 6.829 127.075 120.570 -0.541 0.000 2.321 146 I HA 0.161 4.315 4.170 -0.026 0.000 0.291 146 I C -0.461 175.437 176.117 -0.364 0.000 0.998 146 I CA -0.588 60.453 61.300 -0.431 0.000 1.227 146 I CB 0.695 38.303 38.000 -0.653 0.000 1.368 146 I HN 0.357 nan 8.210 nan 0.000 0.466 147 Y N 6.430 126.689 120.300 -0.067 0.000 2.826 147 Y HA 0.353 4.885 4.550 -0.029 0.000 0.371 147 Y C 0.420 176.309 175.900 -0.018 0.000 1.252 147 Y CA -0.124 57.946 58.100 -0.049 0.000 1.813 147 Y CB -0.133 38.298 38.460 -0.049 0.000 1.913 147 Y HN 0.418 nan 8.280 nan 0.000 0.447 148 K N 0.567 121.009 120.400 0.070 0.000 2.546 148 K HA 0.170 4.474 4.320 -0.026 0.000 0.264 148 K C -1.761 174.883 176.600 0.073 0.000 0.937 148 K CA -0.826 55.511 56.287 0.083 0.000 0.833 148 K CB 1.854 34.420 32.500 0.109 0.000 1.378 148 K HN 0.160 nan 8.250 nan 0.000 0.432 149 D N 3.450 123.900 120.400 0.085 0.000 2.494 149 D HA 0.260 4.885 4.640 -0.026 0.000 0.217 149 D C -0.682 175.706 176.300 0.146 0.000 1.153 149 D CA -0.351 53.714 54.000 0.107 0.000 0.954 149 D CB -0.027 40.832 40.800 0.098 0.000 1.034 149 D HN 0.258 nan 8.370 nan 0.000 0.518 150 I N 2.396 123.074 120.570 0.179 0.000 2.472 150 I HA 0.118 4.273 4.170 -0.026 0.000 0.290 150 I C 0.873 177.111 176.117 0.201 0.000 1.016 150 I CA -0.668 60.773 61.300 0.234 0.000 1.348 150 I CB 1.084 39.302 38.000 0.363 0.000 1.417 150 I HN 0.380 nan 8.210 nan 0.000 0.521 151 H N 5.441 124.587 119.070 0.127 0.000 3.026 151 H HA 0.194 4.735 4.556 -0.026 0.000 0.289 151 H C -1.154 174.208 175.328 0.056 0.000 1.022 151 H CA 0.073 56.182 56.048 0.102 0.000 1.477 151 H CB 0.480 30.291 29.762 0.082 0.000 1.510 151 H HN 0.634 nan 8.280 nan 0.000 0.535 152 C N 4.454 123.420 119.300 -0.556 0.000 2.779 152 C HA 0.114 4.558 4.460 -0.026 0.000 0.314 152 C C 1.052 175.689 174.990 -0.588 0.000 1.231 152 C CA -0.679 58.018 59.018 -0.534 0.000 1.652 152 C CB 1.806 29.200 27.740 -0.577 0.000 2.198 152 C HN 0.940 nan 8.230 nan 0.000 0.483 153 D N -0.283 119.884 120.400 -0.388 0.000 2.469 153 D HA 0.138 4.762 4.640 -0.026 0.000 0.213 153 D C -0.253 175.996 176.300 -0.085 0.000 1.135 153 D CA 0.300 54.221 54.000 -0.132 0.000 0.834 153 D CB 0.198 40.980 40.800 -0.031 0.000 1.009 153 D HN 0.252 nan 8.370 nan 0.000 0.507 154 V N 0.928 120.643 119.914 -0.330 0.000 2.577 154 V HA 0.488 4.592 4.120 -0.026 0.000 0.303 154 V C -1.104 174.730 176.094 -0.433 0.000 1.042 154 V CA -0.804 61.391 62.300 -0.175 0.000 0.872 154 V CB 1.581 33.337 31.823 -0.113 0.000 0.998 154 V HN -0.091 nan 8.190 nan 0.000 0.423 155 F N 2.981 122.984 119.950 0.088 0.000 2.546 155 F HA 0.581 5.092 4.527 -0.025 0.000 0.320 155 F C -0.136 175.778 175.800 0.190 0.000 1.076 155 F CA -0.805 57.283 58.000 0.147 0.000 0.928 155 F CB 1.752 40.817 39.000 0.108 0.000 1.189 155 F HN 0.448 nan 8.300 nan 0.000 0.465 156 F N 5.570 125.682 119.950 0.269 0.000 2.529 156 F HA 0.226 4.739 4.527 -0.023 0.000 0.365 156 F C -1.194 174.669 175.800 0.106 0.000 1.102 156 F CA -1.642 56.464 58.000 0.177 0.000 1.271 156 F CB 0.849 39.958 39.000 0.182 0.000 1.120 156 F HN 0.284 nan 8.300 nan 0.000 0.579 157 P HA 0.013 nan 4.420 nan 0.000 0.236 157 P C -0.447 176.713 177.300 -0.234 0.000 1.177 157 P CA 0.860 63.781 63.100 -0.299 0.000 0.773 157 P CB 0.614 32.125 31.700 -0.314 0.000 0.878 158 L N -0.178 120.903 121.223 -0.237 0.000 2.438 158 L HA 0.392 4.716 4.340 -0.026 0.000 0.270 158 L C -0.434 176.357 176.870 -0.131 0.000 0.972 158 L CA -0.749 53.996 54.840 -0.159 0.000 0.831 158 L CB 2.278 44.166 42.059 -0.286 0.000 1.273 158 L HN -0.373 nan 8.230 nan 0.000 0.405 159 K N 5.771 126.019 120.400 -0.253 0.000 2.278 159 K HA 0.101 4.405 4.320 -0.026 0.000 0.237 159 K C 0.658 177.162 176.600 -0.160 0.000 1.229 159 K CA -0.063 55.901 56.287 -0.538 0.000 1.155 159 K CB -0.158 32.046 32.500 -0.493 0.000 1.590 159 K HN 0.587 nan 8.250 nan 0.000 0.290 160 F N -0.264 119.485 119.950 -0.335 0.000 2.365 160 F HA -0.047 4.464 4.527 -0.028 0.000 0.300 160 F C 1.274 176.853 175.800 -0.369 0.000 1.090 160 F CA 0.457 58.145 58.000 -0.520 0.000 1.408 160 F CB -0.130 38.207 39.000 -1.106 0.000 1.060 160 F HN 0.068 nan 8.300 nan 0.000 0.534 161 R N 0.223 120.188 120.500 -0.892 0.000 2.317 161 R HA 0.106 4.431 4.340 -0.026 0.000 0.208 161 R C -0.429 175.831 176.300 -0.066 0.000 0.914 161 R CA 0.042 55.713 56.100 -0.715 0.000 1.060 161 R CB -0.318 29.486 30.300 -0.826 0.000 1.015 161 R HN 0.265 nan 8.270 nan 0.000 0.498 162 D N 0.259 120.696 120.400 0.063 0.000 2.387 162 D HA 0.071 4.695 4.640 -0.026 0.000 0.255 162 D C 0.734 177.143 176.300 0.181 0.000 1.081 162 D CA -0.386 53.697 54.000 0.140 0.000 0.994 162 D CB 1.070 41.954 40.800 0.141 0.000 1.127 162 D HN -0.250 nan 8.370 nan 0.000 0.513 163 K N 0.613 121.092 120.400 0.131 0.000 2.063 163 K HA -0.204 4.101 4.320 -0.026 0.000 0.208 163 K C 1.510 178.162 176.600 0.086 0.000 1.048 163 K CA 1.506 57.860 56.287 0.113 0.000 0.928 163 K CB 0.080 32.621 32.500 0.069 0.000 0.713 163 K HN 0.553 nan 8.250 nan 0.000 0.442 164 E N -1.244 118.967 120.200 0.019 0.000 2.333 164 E HA -0.201 4.133 4.350 -0.026 0.000 0.198 164 E C 0.892 177.343 176.600 -0.249 0.000 1.007 164 E CA 1.026 57.334 56.400 -0.152 0.000 0.845 164 E CB -0.237 29.298 29.700 -0.276 0.000 0.766 164 E HN 0.502 nan 8.360 nan 0.000 0.507 165 W N 1.398 122.784 121.300 0.143 0.000 3.132 165 W HA 0.183 4.829 4.660 -0.024 0.000 0.364 165 W C 1.952 178.642 176.519 0.284 0.000 1.129 165 W CA 0.159 57.645 57.345 0.235 0.000 1.815 165 W CB 0.785 30.427 29.460 0.304 0.000 1.099 165 W HN 0.116 nan 8.180 nan 0.000 0.605 166 S N -0.690 115.239 115.700 0.382 0.000 2.515 166 S HA -0.143 4.312 4.470 -0.026 0.000 0.231 166 S C 1.731 176.494 174.600 0.271 0.000 0.987 166 S CA 1.224 59.634 58.200 0.349 0.000 0.936 166 S CB -0.550 62.805 63.200 0.258 0.000 0.766 166 S HN 0.140 nan 8.310 nan 0.000 0.528 167 S N 0.080 115.909 115.700 0.215 0.000 2.524 167 S HA 0.235 4.689 4.470 -0.026 0.000 0.216 167 S C 1.410 176.098 174.600 0.148 0.000 0.987 167 S CA 0.251 58.539 58.200 0.147 0.000 0.909 167 S CB -0.073 63.179 63.200 0.087 0.000 0.781 167 S HN 0.353 nan 8.310 nan 0.000 0.521 168 V N -0.571 119.479 119.914 0.227 0.000 2.627 168 V HA 0.272 4.376 4.120 -0.026 0.000 0.239 168 V C 0.264 176.359 176.094 0.002 0.000 1.077 168 V CA 0.113 62.474 62.300 0.101 0.000 1.103 168 V CB -0.320 31.631 31.823 0.213 0.000 0.802 168 V HN 0.545 nan 8.190 nan 0.000 0.482 169 W N 1.673 123.181 121.300 0.348 0.000 2.338 169 W HA 0.528 5.171 4.660 -0.029 0.000 0.307 169 W C 0.018 176.840 176.519 0.503 0.000 1.167 169 W CA -0.383 57.212 57.345 0.416 0.000 1.208 169 W CB 0.771 30.500 29.460 0.448 0.000 1.228 169 W HN -0.133 nan 8.180 nan 0.000 0.499 170 K N 3.264 124.012 120.400 0.580 0.000 2.324 170 K HA 0.303 4.608 4.320 -0.026 0.000 0.253 170 K C -0.688 175.865 176.600 -0.079 0.000 0.932 170 K CA -1.296 55.137 56.287 0.244 0.000 0.799 170 K CB 2.176 34.737 32.500 0.102 0.000 1.154 170 K HN 0.400 nan 8.250 nan 0.000 0.425 171 K N 2.668 122.695 120.400 -0.622 0.000 2.276 171 K HA 0.091 4.395 4.320 -0.026 0.000 0.283 171 K C -0.281 176.063 176.600 -0.427 0.000 1.044 171 K CA -0.220 55.446 56.287 -1.036 0.000 0.944 171 K CB 0.732 32.418 32.500 -1.357 0.000 1.012 171 K HN 0.370 nan 8.250 nan 0.000 0.472 172 E N 3.307 123.318 120.200 -0.315 0.000 2.318 172 E HA 0.083 4.418 4.350 -0.026 0.000 0.265 172 E C -0.436 176.094 176.600 -0.117 0.000 1.069 172 E CA -0.480 55.827 56.400 -0.154 0.000 0.893 172 E CB 1.102 30.738 29.700 -0.107 0.000 1.076 172 E HN 0.562 nan 8.360 nan 0.000 0.414 173 K N 1.559 121.923 120.400 -0.060 0.000 2.319 173 K HA 0.052 4.356 4.320 -0.026 0.000 0.265 173 K C 1.037 177.619 176.600 -0.030 0.000 1.000 173 K CA -0.423 55.854 56.287 -0.018 0.000 0.943 173 K CB 0.920 33.427 32.500 0.012 0.000 0.950 173 K HN 0.513 nan 8.250 nan 0.000 0.485 174 H N 1.801 120.798 119.070 -0.122 0.000 2.387 174 H HA -0.139 4.389 4.556 -0.046 0.000 0.299 174 H C 1.681 176.946 175.328 -0.106 0.000 1.099 174 H CA 2.481 58.403 56.048 -0.210 0.000 1.315 174 H CB 0.188 29.570 29.762 -0.632 0.000 1.380 174 H HN 0.842 nan 8.280 nan 0.000 0.513 175 S N 0.004 115.718 115.700 0.023 0.000 2.419 175 S HA -0.114 4.340 4.470 -0.026 0.000 0.233 175 S C 1.619 176.215 174.600 -0.007 0.000 1.016 175 S CA 1.279 59.497 58.200 0.030 0.000 0.974 175 S CB -0.003 63.230 63.200 0.055 0.000 0.786 175 S HN 0.356 nan 8.310 nan 0.000 0.492 176 D N 1.539 121.929 120.400 -0.017 0.000 2.149 176 D HA 0.056 4.680 4.640 -0.026 0.000 0.201 176 D C 1.893 178.198 176.300 0.009 0.000 0.972 176 D CA 0.596 54.601 54.000 0.009 0.000 0.835 176 D CB -0.403 40.404 40.800 0.010 0.000 0.966 176 D HN 0.365 nan 8.370 nan 0.000 0.476 177 L N 1.142 122.316 121.223 -0.082 0.000 1.970 177 L HA -0.226 4.098 4.340 -0.026 0.000 0.212 177 L C 2.171 179.018 176.870 -0.039 0.000 1.071 177 L CA 1.678 56.467 54.840 -0.087 0.000 0.751 177 L CB -0.133 41.779 42.059 -0.246 0.000 0.889 177 L HN -0.063 nan 8.230 nan 0.000 0.432 178 E N -0.915 119.198 120.200 -0.145 0.000 2.118 178 E HA -0.260 4.074 4.350 -0.026 0.000 0.195 178 E C 2.235 178.815 176.600 -0.032 0.000 0.992 178 E CA 1.411 57.764 56.400 -0.079 0.000 0.804 178 E CB -0.096 29.579 29.700 -0.042 0.000 0.741 178 E HN 0.534 nan 8.360 nan 0.000 0.458 179 S N -0.247 115.465 115.700 0.020 0.000 2.368 179 S HA -0.181 4.274 4.470 -0.026 0.000 0.224 179 S C 1.623 176.276 174.600 0.088 0.000 1.029 179 S CA 0.997 59.225 58.200 0.047 0.000 0.988 179 S CB -0.310 62.929 63.200 0.065 0.000 0.838 179 S HN 0.532 nan 8.310 nan 0.000 0.462 180 W N 2.065 123.350 121.300 -0.025 0.000 2.402 180 W HA -0.044 4.594 4.660 -0.038 0.000 0.286 180 W C 1.956 178.489 176.519 0.023 0.000 1.221 180 W CA 1.535 58.897 57.345 0.027 0.000 1.257 180 W CB -0.095 29.387 29.460 0.036 0.000 1.120 180 W HN 0.242 nan 8.180 nan 0.000 0.551 181 V N -0.600 119.352 119.914 0.063 0.000 3.649 181 V HA 0.420 4.524 4.120 -0.026 0.000 0.275 181 V C 1.308 176.897 176.094 -0.842 0.000 1.281 181 V CA 0.876 63.044 62.300 -0.219 0.000 1.143 181 V CB -0.589 31.187 31.823 -0.078 0.000 0.892 181 V HN 0.457 nan 8.190 nan 0.000 0.441 182 G N 0.928 109.300 108.800 -0.712 0.000 2.258 182 G HA2 -0.227 3.717 3.960 -0.026 0.000 0.274 182 G HA3 -0.227 3.717 3.960 -0.026 0.000 0.274 182 G C 0.154 174.704 174.900 -0.584 0.000 1.021 182 G CA 0.883 45.496 45.100 -0.810 0.000 0.798 182 G HN 1.107 nan 8.290 nan 0.000 0.507 183 T N -1.987 112.350 114.554 -0.362 0.000 2.802 183 T HA 0.525 4.860 4.350 -0.026 0.000 0.311 183 T C -0.309 174.341 174.700 -0.083 0.000 1.405 183 T CA -0.979 61.003 62.100 -0.198 0.000 1.016 183 T CB 1.732 70.479 68.868 -0.201 0.000 1.352 183 T HN 0.347 nan 8.240 nan 0.000 0.498 184 K N 1.006 121.394 120.400 -0.021 0.000 2.436 184 K HA 0.464 4.769 4.320 -0.026 0.000 0.275 184 K C -0.863 175.786 176.600 0.083 0.000 0.999 184 K CA 0.000 56.316 56.287 0.048 0.000 0.980 184 K CB 0.190 32.725 32.500 0.058 0.000 0.919 184 K HN 0.413 nan 8.250 nan 0.000 0.484 185 V N 5.536 125.554 119.914 0.173 0.000 2.789 185 V HA 0.347 4.452 4.120 -0.026 0.000 0.311 185 V C -2.403 173.897 176.094 0.342 0.000 1.073 185 V CA -2.287 60.158 62.300 0.241 0.000 0.921 185 V CB 1.745 33.689 31.823 0.201 0.000 1.009 185 V HN 0.749 nan 8.190 nan 0.000 0.426 186 P HA 0.107 nan 4.420 nan 0.000 0.263 186 P C -0.599 176.824 177.300 0.205 0.000 1.195 186 P CA 0.408 63.645 63.100 0.228 0.000 0.762 186 P CB -0.023 31.807 31.700 0.216 0.000 0.799 187 H N 2.348 121.335 119.070 -0.137 0.000 2.548 187 H HA 0.442 4.984 4.556 -0.022 0.000 0.331 187 H C 1.065 176.287 175.328 -0.177 0.000 1.093 187 H CA 0.307 56.123 56.048 -0.387 0.000 1.367 187 H CB 0.378 29.824 29.762 -0.527 0.000 1.455 187 H HN 0.739 nan 8.280 nan 0.000 0.519 188 G N 3.371 112.263 108.800 0.153 0.000 2.632 188 G HA2 -0.244 3.700 3.960 -0.026 0.000 0.224 188 G HA3 -0.244 3.700 3.960 -0.026 0.000 0.224 188 G C -0.944 173.899 174.900 -0.096 0.000 1.341 188 G CA -0.563 44.515 45.100 -0.038 0.000 0.880 188 G HN 0.665 nan 8.290 nan 0.000 0.566 189 K N -0.204 120.105 120.400 -0.151 0.000 2.249 189 K HA 0.525 4.829 4.320 -0.026 0.000 0.280 189 K C -0.013 176.422 176.600 -0.275 0.000 1.033 189 K CA -0.105 56.053 56.287 -0.216 0.000 0.946 189 K CB 0.950 33.333 32.500 -0.195 0.000 1.005 189 K HN 0.390 nan 8.250 nan 0.000 0.469 190 I N 1.938 122.226 120.570 -0.471 0.000 2.493 190 I HA 0.201 4.356 4.170 -0.026 0.000 0.298 190 I C -0.319 175.481 176.117 -0.527 0.000 0.998 190 I CA -0.684 60.285 61.300 -0.553 0.000 1.137 190 I CB 1.780 39.285 38.000 -0.825 0.000 1.310 190 I HN 0.550 nan 8.210 nan 0.000 0.445 191 N N 3.815 122.350 118.700 -0.274 0.000 2.354 191 N HA 0.500 5.225 4.740 -0.026 0.000 0.287 191 N C -1.422 174.087 175.510 -0.002 0.000 1.016 191 N CA -0.459 52.526 53.050 -0.108 0.000 0.871 191 N CB 1.520 39.966 38.487 -0.069 0.000 1.299 191 N HN 0.684 nan 8.380 nan 0.000 0.482 192 E N 2.724 123.006 120.200 0.136 0.000 2.311 192 E HA 0.160 4.494 4.350 -0.026 0.000 0.281 192 E C -1.231 175.555 176.600 0.310 0.000 0.905 192 E CA -0.463 56.066 56.400 0.216 0.000 0.778 192 E CB 0.681 30.571 29.700 0.317 0.000 1.240 192 E HN 0.640 nan 8.360 nan 0.000 0.410 193 D N 3.437 123.975 120.400 0.230 0.000 2.811 193 D HA -0.235 4.389 4.640 -0.026 0.000 0.231 193 D C 0.687 177.102 176.300 0.190 0.000 1.157 193 D CA 1.720 55.874 54.000 0.257 0.000 0.716 193 D CB -0.964 40.041 40.800 0.343 0.000 1.077 193 D HN 1.010 nan 8.370 nan 0.000 0.428 194 G N -1.032 107.810 108.800 0.070 0.000 2.179 194 G HA2 -0.337 3.607 3.960 -0.026 0.000 0.260 194 G HA3 -0.337 3.607 3.960 -0.026 0.000 0.260 194 G C 0.139 174.930 174.900 -0.181 0.000 0.977 194 G CA 0.297 45.328 45.100 -0.116 0.000 0.641 194 G HN 0.377 nan 8.290 nan 0.000 0.533 195 F N 1.608 121.594 119.950 0.061 0.000 2.415 195 F HA 0.575 5.087 4.527 -0.025 0.000 0.348 195 F C 0.402 176.244 175.800 0.069 0.000 1.119 195 F CA -1.168 56.871 58.000 0.066 0.000 1.069 195 F CB 1.217 40.253 39.000 0.061 0.000 1.124 195 F HN -0.093 nan 8.300 nan 0.000 0.472 196 D N 2.296 122.809 120.400 0.187 0.000 2.256 196 D HA 0.414 5.038 4.640 -0.026 0.000 0.250 196 D C -0.893 175.537 176.300 0.217 0.000 1.093 196 D CA 0.356 54.410 54.000 0.090 0.000 0.882 196 D CB 0.757 41.570 40.800 0.022 0.000 1.185 196 D HN 0.445 nan 8.370 nan 0.000 0.437 197 Y N -0.819 119.482 120.300 0.001 0.000 2.670 197 Y HA 0.692 5.222 4.550 -0.034 0.000 0.334 197 Y C -1.282 174.487 175.900 -0.217 0.000 1.185 197 Y CA -1.272 56.756 58.100 -0.121 0.000 1.053 197 Y CB 1.347 39.624 38.460 -0.304 0.000 1.298 197 Y HN 0.328 nan 8.280 nan 0.000 0.459 198 E N 0.980 121.112 120.200 -0.113 0.000 2.375 198 E HA 0.520 4.855 4.350 -0.026 0.000 0.280 198 E C -2.312 174.140 176.600 -0.246 0.000 0.972 198 E CA -0.786 55.475 56.400 -0.230 0.000 0.782 198 E CB 1.642 31.396 29.700 0.090 0.000 1.229 198 E HN 0.486 nan 8.360 nan 0.000 0.439 199 F N 1.989 121.971 119.950 0.053 0.000 2.410 199 F HA 0.449 4.972 4.527 -0.008 0.000 0.349 199 F C 0.390 176.241 175.800 0.086 0.000 1.117 199 F CA -0.320 57.667 58.000 -0.022 0.000 1.104 199 F CB 1.337 40.199 39.000 -0.229 0.000 1.122 199 F HN 0.342 nan 8.300 nan 0.000 0.483 200 E N 2.697 123.091 120.200 0.323 0.000 2.369 200 E HA 0.562 4.897 4.350 -0.026 0.000 0.270 200 E C -1.215 175.547 176.600 0.270 0.000 0.909 200 E CA -1.122 55.441 56.400 0.273 0.000 0.775 200 E CB 3.256 33.203 29.700 0.412 0.000 1.270 200 E HN 0.569 nan 8.360 nan 0.000 0.445 201 M N 2.184 121.859 119.600 0.124 0.000 2.259 201 M HA 0.424 4.889 4.480 -0.026 0.000 0.304 201 M C -2.163 174.152 176.300 0.026 0.000 1.019 201 M CA -0.507 54.854 55.300 0.102 0.000 0.922 201 M CB 1.135 33.723 32.600 -0.020 0.000 1.600 201 M HN 0.496 nan 8.290 nan 0.000 0.433 202 W N 2.828 124.163 121.300 0.059 0.000 2.666 202 W HA 0.716 5.359 4.660 -0.028 0.000 0.334 202 W C -0.262 176.411 176.519 0.256 0.000 1.051 202 W CA -0.072 57.389 57.345 0.193 0.000 1.224 202 W CB 2.079 31.690 29.460 0.251 0.000 1.405 202 W HN 0.653 nan 8.180 nan 0.000 0.513 203 T N -0.295 114.532 114.554 0.456 0.000 2.883 203 T HA 0.911 5.245 4.350 -0.026 0.000 0.296 203 T C -0.742 173.961 174.700 0.005 0.000 1.117 203 T CA -1.294 60.946 62.100 0.234 0.000 1.006 203 T CB 2.469 71.360 68.868 0.038 0.000 1.191 203 T HN 0.599 nan 8.240 nan 0.000 0.508 204 R N -0.119 120.188 120.500 -0.321 0.000 2.808 204 R HA 0.718 5.042 4.340 -0.026 0.000 0.272 204 R C -1.788 174.352 176.300 -0.266 0.000 0.995 204 R CA -0.951 54.850 56.100 -0.499 0.000 0.917 204 R CB 0.981 30.602 30.300 -1.133 0.000 1.217 204 R HN 0.415 nan 8.270 nan 0.000 0.471 205 D N 1.691 121.971 120.400 -0.200 0.000 2.308 205 D HA 0.213 4.838 4.640 -0.026 0.000 0.251 205 D C 0.078 176.311 176.300 -0.112 0.000 1.127 205 D CA -0.257 53.675 54.000 -0.112 0.000 0.876 205 D CB 1.011 41.770 40.800 -0.069 0.000 1.176 205 D HN 0.167 nan 8.370 nan 0.000 0.446 206 L N 0.000 121.181 121.223 -0.070 0.000 2.949 206 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 206 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 206 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502