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 2hmg_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 2 L N -0.305 120.914 121.223 -0.007 0.000 2.275 2 L HA 0.118 4.458 4.340 0.001 0.000 0.215 2 L C 2.270 178.877 176.870 -0.438 0.000 1.119 2 L CA 1.225 55.915 54.840 -0.251 0.000 0.790 2 L CB -0.281 41.525 42.059 -0.422 0.000 0.919 2 L HN 0.370 nan 8.230 nan 0.000 0.443 3 F N -0.964 118.990 119.950 0.006 0.000 2.678 3 F HA 0.264 4.792 4.527 0.001 0.000 0.291 3 F C 1.855 177.676 175.800 0.036 0.000 1.123 3 F CA 0.550 58.566 58.000 0.027 0.000 1.395 3 F CB -0.018 38.999 39.000 0.028 0.000 1.121 3 F HN 0.074 nan 8.300 nan 0.000 0.592 4 G N 0.369 109.238 108.800 0.115 0.000 2.143 4 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 4 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 4 G C 1.058 175.915 174.900 -0.073 0.000 0.991 4 G CA 0.431 45.559 45.100 0.047 0.000 0.689 4 G HN 0.581 nan 8.290 nan 0.000 0.522 5 A N -0.281 122.390 122.820 -0.247 0.000 1.849 5 A HA 0.605 4.926 4.320 0.001 0.000 0.214 5 A C 1.313 178.518 177.584 -0.632 0.000 1.269 5 A CA 0.966 52.445 52.037 -0.930 0.000 0.605 5 A CB -0.092 18.547 19.000 -0.601 0.000 0.937 5 A HN 0.775 nan 8.150 nan 0.000 0.461 6 I N 0.075 120.448 120.570 -0.328 0.000 2.618 6 I HA 0.229 4.399 4.170 0.001 0.000 0.284 6 I C 1.240 177.239 176.117 -0.195 0.000 1.146 6 I CA 0.703 61.858 61.300 -0.241 0.000 1.425 6 I CB 0.701 38.617 38.000 -0.140 0.000 1.383 6 I HN 0.655 nan 8.210 nan 0.000 0.562 7 A N 4.315 127.021 122.820 -0.191 0.000 2.832 7 A HA -0.155 4.165 4.320 0.001 0.000 0.280 7 A C 0.759 178.269 177.584 -0.123 0.000 1.464 7 A CA 1.073 53.028 52.037 -0.137 0.000 0.804 7 A CB -2.056 16.883 19.000 -0.102 0.000 1.020 7 A HN 1.090 nan 8.150 nan 0.000 0.563 8 G N -1.319 107.378 108.800 -0.171 0.000 3.420 8 G HA2 0.504 4.464 3.960 0.001 0.000 0.183 8 G HA3 0.504 4.464 3.960 0.001 0.000 0.183 8 G C 0.609 175.447 174.900 -0.104 0.000 1.315 8 G CA 0.238 45.267 45.100 -0.118 0.000 0.958 8 G HN 1.152 nan 8.290 nan 0.000 0.745 9 F N 0.722 120.601 119.950 -0.118 0.000 2.546 9 F HA 0.428 4.956 4.527 0.001 0.000 0.298 9 F C 0.750 176.455 175.800 -0.160 0.000 1.120 9 F CA -0.126 57.785 58.000 -0.150 0.000 1.456 9 F CB -0.300 38.568 39.000 -0.218 0.000 1.088 9 F HN -0.126 nan 8.300 nan 0.000 0.572 10 I N 2.056 122.401 120.570 -0.374 0.000 2.307 10 I HA 0.101 4.271 4.170 0.001 0.000 0.287 10 I C 1.074 177.073 176.117 -0.196 0.000 1.054 10 I CA -0.404 60.727 61.300 -0.281 0.000 1.218 10 I CB 0.939 38.661 38.000 -0.463 0.000 1.398 10 I HN 0.058 nan 8.210 nan 0.000 0.475 11 E N 4.803 124.944 120.200 -0.098 0.000 2.114 11 E HA -0.186 4.164 4.350 0.001 0.000 0.199 11 E C 0.213 176.759 176.600 -0.090 0.000 1.008 11 E CA 1.335 57.694 56.400 -0.070 0.000 0.810 11 E CB 0.023 29.709 29.700 -0.022 0.000 0.739 11 E HN 0.797 nan 8.360 nan 0.000 0.456 12 N N -1.838 116.793 118.700 -0.115 0.000 3.179 12 N HA 0.242 4.982 4.740 0.001 0.000 0.250 12 N C -0.093 175.288 175.510 -0.215 0.000 1.507 12 N CA -0.270 52.706 53.050 -0.122 0.000 0.883 12 N CB 0.777 39.236 38.487 -0.047 0.000 1.435 12 N HN -0.058 nan 8.380 nan 0.000 0.532 13 G N -1.152 107.534 108.800 -0.190 0.000 2.522 13 G HA2 0.497 4.457 3.960 0.001 0.000 0.304 13 G HA3 0.497 4.457 3.960 0.001 0.000 0.304 13 G C -1.270 173.586 174.900 -0.074 0.000 1.210 13 G CA -0.520 44.420 45.100 -0.266 0.000 0.960 13 G HN 0.414 nan 8.290 nan 0.000 0.497 14 W N 0.503 121.764 121.300 -0.065 0.000 2.336 14 W HA 0.428 5.088 4.660 0.000 0.000 0.315 14 W C 0.694 177.180 176.519 -0.055 0.000 1.016 14 W CA -1.107 56.209 57.345 -0.047 0.000 1.318 14 W CB 0.846 30.288 29.460 -0.029 0.000 1.247 14 W HN 0.800 nan 8.180 nan 0.000 0.414 15 E N 1.409 121.700 120.200 0.152 0.000 2.204 15 E HA -0.111 4.239 4.350 0.001 0.000 0.194 15 E C 2.145 178.784 176.600 0.064 0.000 0.989 15 E CA 1.172 57.611 56.400 0.065 0.000 0.824 15 E CB 0.140 29.860 29.700 0.033 0.000 0.756 15 E HN 0.625 nan 8.360 nan 0.000 0.477 16 G N 1.061 109.906 108.800 0.076 0.000 2.509 16 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 16 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 16 G C 0.818 175.752 174.900 0.057 0.000 1.124 16 G CA -0.119 44.999 45.100 0.030 0.000 0.776 16 G HN 0.161 nan 8.290 nan 0.000 0.547 17 M N 2.628 122.310 119.600 0.136 0.000 2.383 17 M HA 0.252 4.732 4.480 0.001 0.000 0.337 17 M C 1.087 177.448 176.300 0.101 0.000 1.422 17 M CA -0.349 55.040 55.300 0.149 0.000 1.333 17 M CB 0.430 33.197 32.600 0.279 0.000 1.488 17 M HN 0.166 nan 8.290 nan 0.000 0.454 18 I N 2.244 122.859 120.570 0.075 0.000 3.883 18 I HA 0.129 4.300 4.170 0.001 0.000 0.326 18 I C 0.511 176.676 176.117 0.081 0.000 1.283 18 I CA 0.461 61.799 61.300 0.065 0.000 1.161 18 I CB -0.648 37.377 38.000 0.042 0.000 1.012 18 I HN 0.592 nan 8.210 nan 0.000 0.421 19 D N 1.083 121.539 120.400 0.094 0.000 2.363 19 D HA 0.383 5.023 4.640 0.001 0.000 0.214 19 D C 0.860 177.230 176.300 0.116 0.000 1.093 19 D CA 0.246 54.303 54.000 0.094 0.000 0.837 19 D CB 0.804 41.654 40.800 0.083 0.000 0.948 19 D HN 0.429 nan 8.370 nan 0.000 0.507 20 G N -0.749 108.144 108.800 0.154 0.000 2.349 20 G HA2 0.216 4.176 3.960 0.001 0.000 0.294 20 G HA3 0.216 4.176 3.960 0.001 0.000 0.294 20 G C -1.146 173.916 174.900 0.270 0.000 1.380 20 G CA -0.812 44.397 45.100 0.182 0.000 0.811 20 G HN -0.045 nan 8.290 nan 0.000 0.519 21 W N -0.511 120.717 121.300 -0.120 0.000 2.630 21 W HA 0.397 5.057 4.660 0.001 0.000 0.271 21 W C 0.266 176.456 176.519 -0.548 0.000 1.244 21 W CA 0.087 57.213 57.345 -0.365 0.000 1.353 21 W CB -0.210 28.926 29.460 -0.539 0.000 1.080 21 W HN 0.376 nan 8.180 nan 0.000 0.594 22 Y N -0.700 119.699 120.300 0.164 0.000 2.562 22 Y HA 0.742 5.292 4.550 0.001 0.000 0.343 22 Y C 0.804 176.692 175.900 -0.020 0.000 1.025 22 Y CA -0.858 57.243 58.100 0.001 0.000 1.082 22 Y CB 1.654 40.091 38.460 -0.037 0.000 1.264 22 Y HN -0.169 nan 8.280 nan 0.000 0.478 23 G N 0.190 109.010 108.800 0.033 0.000 2.430 23 G HA2 0.532 4.493 3.960 0.001 0.000 0.300 23 G HA3 0.532 4.493 3.960 0.001 0.000 0.300 23 G C -2.409 172.460 174.900 -0.052 0.000 1.330 23 G CA -0.960 44.153 45.100 0.022 0.000 0.813 23 G HN 0.266 nan 8.290 nan 0.000 0.487 24 F N 0.218 120.390 119.950 0.369 0.000 2.520 24 F HA 0.745 5.272 4.527 0.001 0.000 0.322 24 F C 0.675 176.642 175.800 0.279 0.000 1.103 24 F CA -0.748 57.460 58.000 0.345 0.000 0.926 24 F CB 2.417 41.550 39.000 0.222 0.000 1.154 24 F HN 0.129 nan 8.300 nan 0.000 0.453 25 R N 2.212 122.966 120.500 0.424 0.000 2.664 25 R HA 0.535 4.875 4.340 0.001 0.000 0.286 25 R C -0.909 175.527 176.300 0.227 0.000 0.967 25 R CA -0.911 55.260 56.100 0.118 0.000 0.933 25 R CB 2.052 32.222 30.300 -0.217 0.000 1.146 25 R HN 0.858 nan 8.270 nan 0.000 0.468 26 H N 0.067 119.160 119.070 0.039 0.000 2.990 26 H HA 0.341 4.897 4.556 0.001 0.000 0.343 26 H C -1.660 173.663 175.328 -0.009 0.000 1.270 26 H CA -0.882 55.184 56.048 0.030 0.000 1.118 26 H CB 2.272 32.045 29.762 0.019 0.000 1.861 26 H HN 0.457 nan 8.280 nan 0.000 0.544 27 Q N 1.601 121.467 119.800 0.110 0.000 2.285 27 Q HA 0.335 4.675 4.340 0.001 0.000 0.269 27 Q C -1.515 174.562 176.000 0.130 0.000 1.030 27 Q CA -0.572 55.254 55.803 0.038 0.000 0.788 27 Q CB 2.280 31.013 28.738 -0.008 0.000 1.266 27 Q HN 0.962 nan 8.270 nan 0.000 0.438 28 N N -0.604 118.181 118.700 0.141 0.000 2.972 28 N HA 0.265 5.006 4.740 0.001 0.000 0.262 28 N C 0.419 175.960 175.510 0.051 0.000 1.478 28 N CA -0.346 52.757 53.050 0.088 0.000 0.841 28 N CB 1.034 39.584 38.487 0.105 0.000 1.512 28 N HN 0.418 nan 8.380 nan 0.000 0.548 29 S N -0.397 115.322 115.700 0.031 0.000 2.407 29 S HA -0.226 4.244 4.470 0.001 0.000 0.235 29 S C 0.961 175.580 174.600 0.031 0.000 1.036 29 S CA 1.208 59.424 58.200 0.027 0.000 1.013 29 S CB -0.636 62.582 63.200 0.029 0.000 0.820 29 S HN 0.652 nan 8.310 nan 0.000 0.476 30 E N 1.420 121.648 120.200 0.046 0.000 2.481 30 E HA 0.361 4.711 4.350 0.001 0.000 0.195 30 E C 1.160 177.782 176.600 0.036 0.000 1.047 30 E CA 0.335 56.761 56.400 0.044 0.000 0.867 30 E CB 0.134 29.867 29.700 0.056 0.000 0.858 30 E HN 0.684 nan 8.360 nan 0.000 0.513 31 G N 0.313 109.131 108.800 0.029 0.000 2.270 31 G HA2 -0.108 3.852 3.960 0.001 0.000 0.268 31 G HA3 -0.108 3.852 3.960 0.001 0.000 0.268 31 G C -0.750 174.114 174.900 -0.061 0.000 1.312 31 G CA -0.720 44.373 45.100 -0.011 0.000 1.050 31 G HN 0.006 nan 8.290 nan 0.000 0.474 32 T N -0.006 114.465 114.554 -0.137 0.000 2.888 32 T HA 0.802 5.153 4.350 0.001 0.000 0.284 32 T C 0.315 174.779 174.700 -0.393 0.000 1.017 32 T CA 0.436 62.375 62.100 -0.270 0.000 1.022 32 T CB 1.573 70.332 68.868 -0.182 0.000 1.013 32 T HN 1.870 nan 8.240 nan 0.000 0.465 33 G N 1.223 109.623 108.800 -0.667 0.000 2.673 33 G HA2 0.625 4.585 3.960 0.001 0.000 0.292 33 G HA3 0.625 4.585 3.960 0.001 0.000 0.292 33 G C -1.815 172.938 174.900 -0.244 0.000 1.450 33 G CA -0.925 43.941 45.100 -0.389 0.000 0.837 33 G HN 0.775 nan 8.290 nan 0.000 0.505 34 Q N -0.682 119.061 119.800 -0.094 0.000 2.445 34 Q HA 0.874 5.215 4.340 0.001 0.000 0.281 34 Q C -0.871 175.192 176.000 0.105 0.000 1.101 34 Q CA -1.198 54.601 55.803 -0.006 0.000 0.833 34 Q CB 2.752 31.409 28.738 -0.136 0.000 1.416 34 Q HN 1.561 nan 8.270 nan 0.000 0.451 35 A N 0.428 123.373 122.820 0.208 0.000 2.532 35 A HA 0.707 5.027 4.320 0.001 0.000 0.296 35 A C -1.115 176.649 177.584 0.299 0.000 1.058 35 A CA -0.315 51.855 52.037 0.223 0.000 0.729 35 A CB 1.322 20.457 19.000 0.225 0.000 1.285 35 A HN 0.983 nan 8.150 nan 0.000 0.396 36 A N 1.375 124.333 122.820 0.231 0.000 2.386 36 A HA 0.537 4.858 4.320 0.001 0.000 0.248 36 A C 0.053 177.792 177.584 0.259 0.000 1.082 36 A CA 0.033 52.209 52.037 0.230 0.000 0.789 36 A CB 0.240 19.344 19.000 0.173 0.000 1.025 36 A HN 0.794 nan 8.150 nan 0.000 0.490 37 D N 1.762 122.299 120.400 0.229 0.000 2.274 37 D HA 0.332 4.972 4.640 0.001 0.000 0.239 37 D C 0.546 176.946 176.300 0.166 0.000 1.104 37 D CA -0.277 53.868 54.000 0.242 0.000 0.840 37 D CB 0.956 41.850 40.800 0.158 0.000 1.100 37 D HN 0.461 nan 8.370 nan 0.000 0.477 38 L N 3.484 124.786 121.223 0.131 0.000 2.307 38 L HA 0.009 4.349 4.340 0.001 0.000 0.211 38 L C 2.462 179.358 176.870 0.043 0.000 1.099 38 L CA 0.290 55.174 54.840 0.072 0.000 0.816 38 L CB 0.044 42.135 42.059 0.053 0.000 0.952 38 L HN 0.334 nan 8.230 nan 0.000 0.455 39 K N 0.262 120.694 120.400 0.053 0.000 2.025 39 K HA -0.122 4.198 4.320 0.001 0.000 0.207 39 K C 2.364 178.966 176.600 0.003 0.000 1.049 39 K CA 1.769 58.069 56.287 0.021 0.000 0.933 39 K CB -0.054 32.461 32.500 0.026 0.000 0.714 39 K HN 0.317 nan 8.250 nan 0.000 0.438 40 S N 0.290 115.998 115.700 0.014 0.000 2.383 40 S HA -0.107 4.364 4.470 0.001 0.000 0.227 40 S C 2.051 176.714 174.600 0.106 0.000 1.026 40 S CA 1.517 59.698 58.200 -0.031 0.000 0.981 40 S CB -0.596 62.498 63.200 -0.178 0.000 0.818 40 S HN 0.145 nan 8.310 nan 0.000 0.472 41 T N 2.044 116.695 114.554 0.162 0.000 2.746 41 T HA -0.077 4.274 4.350 0.001 0.000 0.267 41 T C 2.016 176.576 174.700 -0.233 0.000 1.039 41 T CA 1.443 63.545 62.100 0.004 0.000 1.142 41 T CB -0.335 68.498 68.868 -0.058 0.000 0.866 41 T HN 0.302 nan 8.240 nan 0.000 0.444 42 Q N 0.539 120.254 119.800 -0.141 0.000 2.079 42 Q HA 0.071 4.412 4.340 0.001 0.000 0.200 42 Q C 2.747 178.663 176.000 -0.140 0.000 0.974 42 Q CA 1.478 57.185 55.803 -0.160 0.000 0.840 42 Q CB -0.734 27.950 28.738 -0.091 0.000 0.898 42 Q HN 0.557 nan 8.270 nan 0.000 0.430 43 A N 1.038 123.806 122.820 -0.086 0.000 1.892 43 A HA -0.194 4.127 4.320 0.001 0.000 0.218 43 A C 2.308 179.852 177.584 -0.067 0.000 1.188 43 A CA 2.344 54.341 52.037 -0.066 0.000 0.631 43 A CB -0.826 18.139 19.000 -0.059 0.000 0.822 43 A HN 0.391 nan 8.150 nan 0.000 0.447 44 A N -0.325 122.467 122.820 -0.047 0.000 1.877 44 A HA -0.077 4.243 4.320 0.001 0.000 0.216 44 A C 2.175 179.654 177.584 -0.174 0.000 1.186 44 A CA 1.560 53.599 52.037 0.004 0.000 0.620 44 A CB -0.609 18.556 19.000 0.275 0.000 0.822 44 A HN 0.499 nan 8.150 nan 0.000 0.443 45 I N -0.194 120.098 120.570 -0.464 0.000 2.226 45 I HA -0.237 3.934 4.170 0.001 0.000 0.245 45 I C 1.921 177.933 176.117 -0.175 0.000 1.100 45 I CA 1.482 62.512 61.300 -0.450 0.000 1.374 45 I CB -0.453 37.198 38.000 -0.581 0.000 1.057 45 I HN 0.281 nan 8.210 nan 0.000 0.413 46 D N 0.570 120.890 120.400 -0.133 0.000 2.104 46 D HA -0.211 4.430 4.640 0.001 0.000 0.194 46 D C 2.236 178.519 176.300 -0.029 0.000 0.994 46 D CA 1.310 55.270 54.000 -0.066 0.000 0.830 46 D CB -0.328 40.439 40.800 -0.055 0.000 0.959 46 D HN 0.428 nan 8.370 nan 0.000 0.452 47 Q N 0.043 119.830 119.800 -0.020 0.000 2.096 47 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 47 Q C 2.511 178.531 176.000 0.033 0.000 0.982 47 Q CA 0.832 56.644 55.803 0.015 0.000 0.850 47 Q CB -0.056 28.692 28.738 0.016 0.000 0.901 47 Q HN 0.362 nan 8.270 nan 0.000 0.422 48 I N 0.769 121.360 120.570 0.035 0.000 2.315 48 I HA -0.272 3.899 4.170 0.001 0.000 0.248 48 I C 1.552 177.700 176.117 0.051 0.000 1.117 48 I CA 1.146 62.485 61.300 0.065 0.000 1.404 48 I CB -0.323 37.752 38.000 0.125 0.000 1.071 48 I HN 0.274 nan 8.210 nan 0.000 0.419 49 N N 0.530 119.245 118.700 0.026 0.000 2.244 49 N HA -0.106 4.635 4.740 0.001 0.000 0.183 49 N C 1.990 177.514 175.510 0.024 0.000 1.016 49 N CA 0.981 54.044 53.050 0.021 0.000 0.866 49 N CB -0.203 38.285 38.487 0.002 0.000 0.980 49 N HN 0.371 nan 8.380 nan 0.000 0.430 50 G N 2.149 110.963 108.800 0.024 0.000 2.421 50 G HA2 -0.291 3.669 3.960 0.001 0.000 0.216 50 G HA3 -0.291 3.669 3.960 0.001 0.000 0.216 50 G C 1.402 176.326 174.900 0.039 0.000 1.171 50 G CA 0.980 46.097 45.100 0.028 0.000 0.775 50 G HN 0.392 nan 8.290 nan 0.000 0.543 51 K N -0.091 120.342 120.400 0.055 0.000 2.097 51 K HA 0.110 4.430 4.320 0.001 0.000 0.205 51 K C 2.290 178.919 176.600 0.049 0.000 1.050 51 K CA 0.969 57.293 56.287 0.063 0.000 0.938 51 K CB -0.470 32.086 32.500 0.093 0.000 0.718 51 K HN 0.232 nan 8.250 nan 0.000 0.442 52 L N 2.455 123.705 121.223 0.046 0.000 2.042 52 L HA -0.130 4.210 4.340 0.001 0.000 0.210 52 L C 1.471 178.358 176.870 0.028 0.000 1.076 52 L CA 1.769 56.632 54.840 0.037 0.000 0.749 52 L CB -0.748 41.333 42.059 0.037 0.000 0.893 52 L HN 0.221 nan 8.230 nan 0.000 0.432 53 N N -0.387 118.328 118.700 0.025 0.000 2.216 53 N HA -0.175 4.565 4.740 0.001 0.000 0.183 53 N C 2.004 177.525 175.510 0.019 0.000 1.017 53 N CA 1.087 54.149 53.050 0.019 0.000 0.861 53 N CB -0.300 38.196 38.487 0.016 0.000 0.986 53 N HN 0.301 nan 8.380 nan 0.000 0.428 54 R N 0.792 121.306 120.500 0.024 0.000 2.092 54 R HA 0.028 4.368 4.340 0.001 0.000 0.231 54 R C 1.847 178.163 176.300 0.026 0.000 1.119 54 R CA 0.687 56.802 56.100 0.025 0.000 0.970 54 R CB -0.218 30.099 30.300 0.029 0.000 0.864 54 R HN -0.040 nan 8.270 nan 0.000 0.440 55 V N 0.169 120.100 119.914 0.028 0.000 2.453 55 V HA -0.139 3.982 4.120 0.001 0.000 0.247 55 V C 1.719 177.823 176.094 0.017 0.000 1.048 55 V CA 1.357 63.673 62.300 0.027 0.000 1.049 55 V CB -0.256 31.585 31.823 0.029 0.000 0.672 55 V HN 0.266 nan 8.190 nan 0.000 0.457 56 I N -0.350 120.228 120.570 0.013 0.000 3.749 56 I HA 0.053 4.223 4.170 0.001 0.000 0.314 56 I C 1.311 177.428 176.117 0.001 0.000 1.267 56 I CA 0.459 61.761 61.300 0.004 0.000 1.169 56 I CB -0.319 37.685 38.000 0.007 0.000 1.009 56 I HN 0.341 nan 8.210 nan 0.000 0.444 57 E N 0.391 120.594 120.200 0.005 0.000 3.368 57 E HA -0.078 4.272 4.350 0.001 0.000 0.320 57 E C 0.505 177.101 176.600 -0.006 0.000 1.507 57 E CA -0.348 56.054 56.400 0.003 0.000 1.600 57 E CB 0.303 30.010 29.700 0.011 0.000 1.117 57 E HN -0.131 nan 8.360 nan 0.000 0.726 58 K N 1.348 121.745 120.400 -0.005 0.000 2.472 58 K HA -0.025 4.295 4.320 0.001 0.000 0.280 58 K C -0.920 175.659 176.600 -0.034 0.000 1.028 58 K CA 0.294 56.572 56.287 -0.015 0.000 1.045 58 K CB -0.085 32.411 32.500 -0.007 0.000 0.902 58 K HN 0.420 nan 8.250 nan 0.000 0.478 59 T N 2.607 117.131 114.554 -0.049 0.000 2.901 59 T HA 0.196 4.547 4.350 0.001 0.000 0.301 59 T C 0.189 174.837 174.700 -0.087 0.000 1.012 59 T CA -1.011 61.040 62.100 -0.081 0.000 1.135 59 T CB 0.195 69.011 68.868 -0.086 0.000 0.936 59 T HN 0.611 nan 8.240 nan 0.000 0.539 60 N N 2.278 120.909 118.700 -0.115 0.000 2.529 60 N HA 0.178 4.919 4.740 0.001 0.000 0.278 60 N C -0.301 175.110 175.510 -0.164 0.000 1.146 60 N CA -0.875 52.107 53.050 -0.113 0.000 0.980 60 N CB 0.676 39.099 38.487 -0.107 0.000 1.124 60 N HN 0.903 nan 8.380 nan 0.000 0.458 61 E N 0.589 120.673 120.200 -0.193 0.000 2.191 61 E HA 0.474 4.825 4.350 0.001 0.000 0.274 61 E C -0.840 175.467 176.600 -0.489 0.000 0.948 61 E CA -0.985 55.206 56.400 -0.349 0.000 0.802 61 E CB 1.606 31.077 29.700 -0.381 0.000 1.137 61 E HN 0.358 nan 8.360 nan 0.000 0.397 62 K N 2.624 122.672 120.400 -0.588 0.000 2.375 62 K HA 0.392 4.712 4.320 0.001 0.000 0.249 62 K C -0.910 175.297 176.600 -0.654 0.000 0.942 62 K CA -0.686 55.311 56.287 -0.484 0.000 0.806 62 K CB 1.415 33.783 32.500 -0.219 0.000 1.227 62 K HN 0.469 nan 8.250 nan 0.000 0.430 63 F N 0.055 120.019 119.950 0.024 0.000 2.229 63 F HA 0.178 4.705 4.527 0.000 0.000 0.199 63 F C 0.833 176.686 175.800 0.087 0.000 1.184 63 F CA -0.125 57.902 58.000 0.045 0.000 1.216 63 F CB -0.664 38.363 39.000 0.046 0.000 1.633 63 F HN 0.499 nan 8.300 nan 0.000 0.431 64 H N 1.349 120.549 119.070 0.218 0.000 2.975 64 H HA 0.264 4.820 4.556 0.001 0.000 0.303 64 H C -0.336 175.036 175.328 0.073 0.000 1.023 64 H CA 0.322 56.434 56.048 0.107 0.000 1.473 64 H CB 0.213 30.024 29.762 0.083 0.000 1.498 64 H HN 0.318 nan 8.280 nan 0.000 0.549 65 Q N 3.237 122.927 119.800 -0.183 0.000 3.198 65 Q HA 0.442 4.783 4.340 0.001 0.000 0.224 65 Q C -0.070 175.781 176.000 -0.247 0.000 1.112 65 Q CA -0.919 54.789 55.803 -0.159 0.000 0.592 65 Q CB 1.028 29.722 28.738 -0.073 0.000 4.128 65 Q HN 0.723 nan 8.270 nan 0.000 0.328 66 I N -1.443 119.052 120.570 -0.125 0.000 2.793 66 I HA 0.467 4.638 4.170 0.001 0.000 0.313 66 I C -0.177 175.897 176.117 -0.073 0.000 0.998 66 I CA -1.067 60.183 61.300 -0.083 0.000 1.140 66 I CB 1.083 39.088 38.000 0.008 0.000 1.327 66 I HN 0.235 nan 8.210 nan 0.000 0.491 67 E N 2.477 122.646 120.200 -0.051 0.000 2.383 67 E HA 0.192 4.542 4.350 0.001 0.000 0.264 67 E C -0.424 176.054 176.600 -0.203 0.000 1.050 67 E CA 0.005 56.313 56.400 -0.154 0.000 0.896 67 E CB 1.201 30.758 29.700 -0.237 0.000 0.982 67 E HN 0.576 nan 8.360 nan 0.000 0.424 68 K N 1.223 121.435 120.400 -0.314 0.000 2.483 68 K HA 0.222 4.543 4.320 0.001 0.000 0.206 68 K C -0.275 176.139 176.600 -0.310 0.000 1.086 68 K CA 0.045 56.215 56.287 -0.195 0.000 1.052 68 K CB 1.119 33.578 32.500 -0.068 0.000 0.904 68 K HN 0.360 nan 8.250 nan 0.000 0.557 69 E N 0.379 120.182 120.200 -0.662 0.000 2.308 69 E HA 0.419 4.770 4.350 0.001 0.000 0.275 69 E C -1.543 174.580 176.600 -0.794 0.000 0.890 69 E CA -0.605 55.514 56.400 -0.469 0.000 0.754 69 E CB 1.656 31.223 29.700 -0.221 0.000 1.207 69 E HN -0.113 nan 8.360 nan 0.000 0.426 70 F N 0.536 120.494 119.950 0.013 0.000 2.563 70 F HA 0.289 4.817 4.527 0.001 0.000 0.316 70 F C 0.911 176.718 175.800 0.012 0.000 1.076 70 F CA -0.728 57.280 58.000 0.013 0.000 0.921 70 F CB 2.158 41.167 39.000 0.014 0.000 1.209 70 F HN 0.402 nan 8.300 nan 0.000 0.462 71 S N -0.859 114.932 115.700 0.153 0.000 2.650 71 S HA 0.327 4.798 4.470 0.001 0.000 0.240 71 S C -0.174 174.481 174.600 0.092 0.000 1.007 71 S CA -0.282 57.975 58.200 0.095 0.000 0.984 71 S CB 0.131 63.361 63.200 0.051 0.000 0.910 71 S HN 0.565 nan 8.310 nan 0.000 0.509 72 E N 0.744 121.015 120.200 0.118 0.000 2.408 72 E HA 0.514 4.865 4.350 0.001 0.000 0.275 72 E C -1.662 174.975 176.600 0.062 0.000 0.935 72 E CA -0.711 55.735 56.400 0.077 0.000 0.775 72 E CB 2.645 32.388 29.700 0.071 0.000 1.277 72 E HN 0.065 nan 8.360 nan 0.000 0.455 73 V N 3.400 123.332 119.914 0.029 0.000 2.383 73 V HA 0.251 4.371 4.120 0.001 0.000 0.275 73 V C 0.745 176.832 176.094 -0.013 0.000 1.036 73 V CA 0.136 62.437 62.300 0.001 0.000 0.889 73 V CB 1.320 33.143 31.823 0.000 0.000 0.985 73 V HN 0.641 nan 8.190 nan 0.000 0.459 74 E N 3.326 123.499 120.200 -0.045 0.000 2.453 74 E HA 0.403 4.754 4.350 0.001 0.000 0.211 74 E C 1.145 177.710 176.600 -0.059 0.000 0.897 74 E CA 0.533 56.905 56.400 -0.046 0.000 1.063 74 E CB 1.136 30.804 29.700 -0.054 0.000 1.080 74 E HN 0.953 nan 8.360 nan 0.000 0.512 75 G N 2.073 110.826 108.800 -0.079 0.000 2.545 75 G HA2 -0.380 3.580 3.960 0.001 0.000 0.240 75 G HA3 -0.380 3.580 3.960 0.001 0.000 0.240 75 G C 0.597 175.444 174.900 -0.088 0.000 1.172 75 G CA 0.197 45.254 45.100 -0.072 0.000 0.949 75 G HN 0.190 nan 8.290 nan 0.000 0.574 76 R N 0.124 120.583 120.500 -0.068 0.000 2.094 76 R HA -0.059 4.282 4.340 0.001 0.000 0.239 76 R C 2.814 179.069 176.300 -0.075 0.000 1.137 76 R CA 2.659 58.718 56.100 -0.069 0.000 0.943 76 R CB -0.480 29.789 30.300 -0.051 0.000 0.850 76 R HN 0.712 nan 8.270 nan 0.000 0.433 77 I N 0.727 121.257 120.570 -0.067 0.000 2.315 77 I HA -0.238 3.932 4.170 0.001 0.000 0.248 77 I C 2.416 178.467 176.117 -0.109 0.000 1.117 77 I CA 1.547 62.811 61.300 -0.060 0.000 1.404 77 I CB -0.194 37.787 38.000 -0.031 0.000 1.071 77 I HN 0.344 nan 8.210 nan 0.000 0.419 78 Q N 0.098 119.783 119.800 -0.193 0.000 2.123 78 Q HA -0.212 4.129 4.340 0.001 0.000 0.199 78 Q C 1.613 177.417 176.000 -0.326 0.000 0.966 78 Q CA 1.683 57.239 55.803 -0.410 0.000 0.845 78 Q CB -0.040 28.366 28.738 -0.553 0.000 0.907 78 Q HN 0.511 nan 8.270 nan 0.000 0.439 79 D N 0.693 120.978 120.400 -0.191 0.000 2.123 79 D HA -0.176 4.464 4.640 0.001 0.000 0.196 79 D C 1.807 178.074 176.300 -0.055 0.000 0.992 79 D CA 0.758 54.686 54.000 -0.119 0.000 0.833 79 D CB -0.156 40.581 40.800 -0.105 0.000 0.954 79 D HN 0.226 nan 8.370 nan 0.000 0.455 80 L N 1.142 122.336 121.223 -0.049 0.000 2.093 80 L HA -0.092 4.249 4.340 0.001 0.000 0.208 80 L C 1.866 178.778 176.870 0.070 0.000 1.085 80 L CA 1.635 56.488 54.840 0.022 0.000 0.755 80 L CB -0.387 41.673 42.059 0.002 0.000 0.904 80 L HN -0.045 nan 8.230 nan 0.000 0.435 81 E N -0.628 119.584 120.200 0.019 0.000 2.077 81 E HA -0.210 4.140 4.350 0.001 0.000 0.193 81 E C 2.050 178.729 176.600 0.131 0.000 0.989 81 E CA 1.276 57.728 56.400 0.088 0.000 0.800 81 E CB -0.057 29.720 29.700 0.129 0.000 0.746 81 E HN 0.474 nan 8.360 nan 0.000 0.452 82 K N 0.087 120.534 120.400 0.079 0.000 2.097 82 K HA -0.162 4.159 4.320 0.001 0.000 0.205 82 K C 2.095 178.785 176.600 0.150 0.000 1.050 82 K CA 1.000 57.366 56.287 0.131 0.000 0.938 82 K CB -0.301 32.244 32.500 0.074 0.000 0.718 82 K HN 0.230 nan 8.250 nan 0.000 0.442 83 Y N 1.804 122.110 120.300 0.010 0.000 2.181 83 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 83 Y C 2.254 178.168 175.900 0.022 0.000 1.146 83 Y CA 0.921 59.027 58.100 0.011 0.000 1.164 83 Y CB -0.018 38.440 38.460 -0.004 0.000 0.982 83 Y HN -0.258 nan 8.280 nan 0.000 0.515 84 V N 0.259 120.245 119.914 0.120 0.000 2.332 84 V HA -0.296 3.825 4.120 0.001 0.000 0.248 84 V C 2.169 178.259 176.094 -0.007 0.000 1.055 84 V CA 2.308 64.629 62.300 0.034 0.000 1.038 84 V CB -0.549 31.320 31.823 0.077 0.000 0.651 84 V HN 0.367 nan 8.190 nan 0.000 0.450 85 E N 0.187 120.406 120.200 0.032 0.000 2.112 85 E HA -0.182 4.169 4.350 0.001 0.000 0.190 85 E C 1.793 178.396 176.600 0.005 0.000 0.979 85 E CA 1.290 57.710 56.400 0.034 0.000 0.814 85 E CB -0.287 29.451 29.700 0.064 0.000 0.762 85 E HN 0.652 nan 8.360 nan 0.000 0.460 86 D N -1.173 119.213 120.400 -0.024 0.000 2.144 86 D HA -0.132 4.509 4.640 0.001 0.000 0.200 86 D C 1.879 178.111 176.300 -0.113 0.000 0.978 86 D CA 2.018 55.990 54.000 -0.047 0.000 0.833 86 D CB -0.220 40.557 40.800 -0.038 0.000 0.961 86 D HN 0.316 nan 8.370 nan 0.000 0.470 87 T N -2.081 112.332 114.554 -0.235 0.000 2.985 87 T HA -0.094 4.257 4.350 0.001 0.000 0.266 87 T C 1.876 176.512 174.700 -0.105 0.000 1.076 87 T CA 1.057 63.014 62.100 -0.238 0.000 1.135 87 T CB -0.280 68.349 68.868 -0.398 0.000 0.890 87 T HN 0.093 nan 8.240 nan 0.000 0.480 88 K N 0.844 121.221 120.400 -0.038 0.000 2.026 88 K HA -0.009 4.312 4.320 0.001 0.000 0.208 88 K C 2.260 178.947 176.600 0.146 0.000 1.048 88 K CA 1.462 57.789 56.287 0.067 0.000 0.929 88 K CB -0.373 32.196 32.500 0.115 0.000 0.713 88 K HN 0.457 nan 8.250 nan 0.000 0.439 89 I N 1.549 122.183 120.570 0.107 0.000 2.179 89 I HA -0.287 3.884 4.170 0.001 0.000 0.242 89 I C 1.768 177.951 176.117 0.109 0.000 1.088 89 I CA 1.374 62.752 61.300 0.130 0.000 1.357 89 I CB -0.423 37.620 38.000 0.073 0.000 1.051 89 I HN 0.212 nan 8.210 nan 0.000 0.409 90 D N 0.896 121.321 120.400 0.041 0.000 2.178 90 D HA -0.135 4.506 4.640 0.001 0.000 0.201 90 D C 2.326 178.645 176.300 0.031 0.000 0.980 90 D CA 1.146 55.165 54.000 0.032 0.000 0.842 90 D CB -0.223 40.569 40.800 -0.013 0.000 0.948 90 D HN 0.306 nan 8.370 nan 0.000 0.472 91 L N -1.074 120.130 121.223 -0.031 0.000 2.056 91 L HA -0.109 4.231 4.340 0.001 0.000 0.207 91 L C 2.271 179.050 176.870 -0.151 0.000 1.078 91 L CA 0.938 55.703 54.840 -0.125 0.000 0.749 91 L CB -0.264 41.658 42.059 -0.229 0.000 0.901 91 L HN 0.130 nan 8.230 nan 0.000 0.433 92 W N -0.518 120.804 121.300 0.038 0.000 2.425 92 W HA -0.140 4.521 4.660 0.002 0.000 0.277 92 W C 2.736 179.278 176.519 0.039 0.000 1.231 92 W CA 0.921 58.287 57.345 0.035 0.000 1.248 92 W CB -0.082 29.383 29.460 0.010 0.000 1.117 92 W HN 0.026 nan 8.180 nan 0.000 0.568 93 S N -1.035 114.802 115.700 0.227 0.000 2.387 93 S HA -0.221 4.250 4.470 0.001 0.000 0.226 93 S C 1.394 176.059 174.600 0.109 0.000 1.026 93 S CA 1.070 59.360 58.200 0.150 0.000 0.972 93 S CB -0.736 62.532 63.200 0.113 0.000 0.814 93 S HN 0.408 nan 8.310 nan 0.000 0.477 94 Y N 3.284 123.587 120.300 0.004 0.000 2.145 94 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 94 Y C 2.009 177.895 175.900 -0.023 0.000 1.145 94 Y CA 1.671 59.757 58.100 -0.024 0.000 1.148 94 Y CB -0.486 37.937 38.460 -0.061 0.000 0.981 94 Y HN 0.145 nan 8.280 nan 0.000 0.507 95 N N 0.679 119.392 118.700 0.022 0.000 2.043 95 N HA -0.221 4.519 4.740 0.001 0.000 0.193 95 N C 1.987 177.475 175.510 -0.037 0.000 1.037 95 N CA 1.841 54.860 53.050 -0.053 0.000 0.851 95 N CB -0.981 37.468 38.487 -0.065 0.000 1.027 95 N HN 0.544 nan 8.380 nan 0.000 0.422 96 A N 0.473 123.332 122.820 0.064 0.000 1.933 96 A HA -0.159 4.161 4.320 0.001 0.000 0.218 96 A C 2.205 179.769 177.584 -0.034 0.000 1.175 96 A CA 1.777 53.844 52.037 0.050 0.000 0.628 96 A CB -0.508 18.544 19.000 0.086 0.000 0.814 96 A HN 0.342 nan 8.150 nan 0.000 0.444 97 E N -0.416 119.728 120.200 -0.092 0.000 2.107 97 E HA -0.110 4.241 4.350 0.001 0.000 0.191 97 E C 1.773 178.262 176.600 -0.184 0.000 0.982 97 E CA 1.118 57.444 56.400 -0.123 0.000 0.809 97 E CB -0.312 29.312 29.700 -0.127 0.000 0.756 97 E HN 0.440 nan 8.360 nan 0.000 0.459 98 L N -0.057 120.970 121.223 -0.326 0.000 2.109 98 L HA 0.019 4.359 4.340 0.001 0.000 0.207 98 L C 2.090 178.873 176.870 -0.145 0.000 1.086 98 L CA 1.168 55.831 54.840 -0.295 0.000 0.760 98 L CB -0.525 41.263 42.059 -0.452 0.000 0.910 98 L HN 0.327 nan 8.230 nan 0.000 0.437 99 L N -0.476 120.684 121.223 -0.105 0.000 1.970 99 L HA -0.147 4.193 4.340 0.001 0.000 0.212 99 L C 2.601 179.458 176.870 -0.022 0.000 1.071 99 L CA 2.424 57.241 54.840 -0.038 0.000 0.751 99 L CB -0.980 41.079 42.059 0.000 0.000 0.889 99 L HN 0.301 nan 8.230 nan 0.000 0.432 100 V N -1.843 118.058 119.914 -0.022 0.000 2.490 100 V HA -0.142 3.978 4.120 0.001 0.000 0.250 100 V C 2.476 178.564 176.094 -0.009 0.000 1.061 100 V CA 1.540 63.836 62.300 -0.007 0.000 1.064 100 V CB -1.835 29.983 31.823 -0.007 0.000 0.670 100 V HN 0.511 nan 8.190 nan 0.000 0.461 101 A N 1.050 123.852 122.820 -0.029 0.000 1.858 101 A HA -0.061 4.260 4.320 0.001 0.000 0.216 101 A C 2.243 179.824 177.584 -0.004 0.000 1.190 101 A CA 2.274 54.297 52.037 -0.023 0.000 0.617 101 A CB -0.732 18.240 19.000 -0.046 0.000 0.827 101 A HN 0.593 nan 8.150 nan 0.000 0.443 102 L N -0.722 120.496 121.223 -0.009 0.000 1.994 102 L HA -0.192 4.149 4.340 0.001 0.000 0.208 102 L C 2.735 179.636 176.870 0.051 0.000 1.071 102 L CA 1.459 56.306 54.840 0.011 0.000 0.745 102 L CB -0.728 41.326 42.059 -0.008 0.000 0.892 102 L HN 0.349 nan 8.230 nan 0.000 0.431 103 E N 0.400 120.629 120.200 0.049 0.000 2.086 103 E HA -0.236 4.114 4.350 0.001 0.000 0.200 103 E C 1.986 178.644 176.600 0.097 0.000 1.012 103 E CA 1.441 57.894 56.400 0.088 0.000 0.812 103 E CB -0.481 29.255 29.700 0.059 0.000 0.743 103 E HN 0.496 nan 8.360 nan 0.000 0.453 104 N N 0.674 119.406 118.700 0.053 0.000 2.188 104 N HA -0.157 4.584 4.740 0.001 0.000 0.184 104 N C 1.896 177.431 175.510 0.041 0.000 1.018 104 N CA 0.972 54.042 53.050 0.035 0.000 0.858 104 N CB -0.336 38.158 38.487 0.012 0.000 0.989 104 N HN 0.164 nan 8.380 nan 0.000 0.426 105 Q N 0.415 120.248 119.800 0.054 0.000 2.084 105 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 105 Q C 2.017 178.079 176.000 0.104 0.000 0.978 105 Q CA 1.490 57.329 55.803 0.060 0.000 0.844 105 Q CB -0.429 28.342 28.738 0.055 0.000 0.898 105 Q HN 0.569 nan 8.270 nan 0.000 0.426 106 H N -1.378 117.711 119.070 0.031 0.000 2.395 106 H HA -0.048 4.509 4.556 0.001 0.000 0.299 106 H C 1.291 176.653 175.328 0.056 0.000 1.070 106 H CA 1.592 57.669 56.048 0.047 0.000 1.356 106 H CB 0.374 30.161 29.762 0.041 0.000 1.401 106 H HN 0.325 nan 8.280 nan 0.000 0.524 107 T N 1.338 115.860 114.554 -0.053 0.000 2.746 107 T HA -0.101 4.250 4.350 0.001 0.000 0.267 107 T C 2.219 176.885 174.700 -0.057 0.000 1.039 107 T CA 1.392 63.439 62.100 -0.089 0.000 1.142 107 T CB -0.159 68.706 68.868 -0.006 0.000 0.866 107 T HN 0.303 nan 8.240 nan 0.000 0.444 108 I N 1.184 121.742 120.570 -0.021 0.000 2.315 108 I HA -0.148 4.022 4.170 0.001 0.000 0.248 108 I C 2.141 178.269 176.117 0.018 0.000 1.117 108 I CA 1.094 62.388 61.300 -0.010 0.000 1.404 108 I CB -0.302 37.694 38.000 -0.007 0.000 1.071 108 I HN 0.144 nan 8.210 nan 0.000 0.419 109 D N 0.674 121.099 120.400 0.042 0.000 2.194 109 D HA -0.108 4.532 4.640 0.001 0.000 0.204 109 D C 2.165 178.517 176.300 0.087 0.000 0.964 109 D CA 0.831 54.912 54.000 0.135 0.000 0.846 109 D CB -0.130 40.794 40.800 0.206 0.000 0.962 109 D HN 0.316 nan 8.370 nan 0.000 0.490 110 L N 1.163 122.342 121.223 -0.073 0.000 2.017 110 L HA -0.186 4.154 4.340 0.001 0.000 0.208 110 L C 2.343 179.181 176.870 -0.053 0.000 1.073 110 L CA 2.012 56.773 54.840 -0.132 0.000 0.745 110 L CB -0.618 41.254 42.059 -0.311 0.000 0.894 110 L HN 0.081 nan 8.230 nan 0.000 0.432 111 T N -4.061 110.506 114.554 0.023 0.000 2.867 111 T HA -0.196 4.155 4.350 0.001 0.000 0.268 111 T C 1.666 176.423 174.700 0.096 0.000 1.057 111 T CA 1.041 63.228 62.100 0.146 0.000 1.136 111 T CB -0.506 68.454 68.868 0.153 0.000 0.874 111 T HN 0.385 nan 8.240 nan 0.000 0.466 112 D N 1.446 121.866 120.400 0.033 0.000 2.117 112 D HA -0.113 4.528 4.640 0.001 0.000 0.197 112 D C 2.387 178.620 176.300 -0.112 0.000 0.987 112 D CA 1.458 55.472 54.000 0.023 0.000 0.829 112 D CB -0.540 40.344 40.800 0.141 0.000 0.961 112 D HN 0.426 nan 8.370 nan 0.000 0.460 113 S N -0.159 115.355 115.700 -0.311 0.000 2.353 113 S HA -0.188 4.283 4.470 0.001 0.000 0.222 113 S C 1.789 176.136 174.600 -0.421 0.000 1.035 113 S CA 1.404 59.160 58.200 -0.739 0.000 1.025 113 S CB -0.279 62.472 63.200 -0.748 0.000 0.902 113 S HN 0.174 nan 8.310 nan 0.000 0.440 114 E N 0.624 120.643 120.200 -0.302 0.000 2.118 114 E HA -0.160 4.191 4.350 0.001 0.000 0.195 114 E C 1.954 178.222 176.600 -0.554 0.000 0.992 114 E CA 1.267 57.428 56.400 -0.397 0.000 0.804 114 E CB -0.567 28.881 29.700 -0.420 0.000 0.741 114 E HN 0.611 nan 8.360 nan 0.000 0.458 115 M N 1.355 120.683 119.600 -0.452 0.000 2.067 115 M HA -0.182 4.298 4.480 0.001 0.000 0.260 115 M C 1.799 178.024 176.300 -0.125 0.000 1.069 115 M CA 1.901 57.018 55.300 -0.304 0.000 1.117 115 M CB -0.519 32.033 32.600 -0.080 0.000 1.334 115 M HN 0.009 nan 8.290 nan 0.000 0.407 116 N N -0.436 118.216 118.700 -0.080 0.000 2.223 116 N HA -0.155 4.585 4.740 0.001 0.000 0.185 116 N C 1.435 177.008 175.510 0.105 0.000 1.016 116 N CA 1.534 54.647 53.050 0.106 0.000 0.863 116 N CB -0.022 38.520 38.487 0.092 0.000 0.983 116 N HN 0.453 nan 8.380 nan 0.000 0.429 117 K N 0.130 120.493 120.400 -0.062 0.000 2.057 117 K HA -0.084 4.236 4.320 0.001 0.000 0.206 117 K C 1.960 178.558 176.600 -0.003 0.000 1.050 117 K CA 0.774 57.034 56.287 -0.044 0.000 0.935 117 K CB -0.274 32.152 32.500 -0.124 0.000 0.715 117 K HN 0.246 nan 8.250 nan 0.000 0.439 118 L N 0.406 121.597 121.223 -0.054 0.000 2.042 118 L HA -0.213 4.127 4.340 0.001 0.000 0.210 118 L C 2.371 179.304 176.870 0.104 0.000 1.076 118 L CA 1.317 56.147 54.840 -0.017 0.000 0.749 118 L CB -0.253 41.741 42.059 -0.108 0.000 0.893 118 L HN 0.125 nan 8.230 nan 0.000 0.432 119 F N 0.934 120.932 119.950 0.080 0.000 2.069 119 F HA -0.277 4.250 4.527 0.001 0.000 0.298 119 F C 2.608 178.551 175.800 0.238 0.000 1.113 119 F CA 1.801 59.935 58.000 0.224 0.000 1.214 119 F CB -0.124 39.049 39.000 0.288 0.000 0.978 119 F HN 0.079 nan 8.300 nan 0.000 0.474 120 E N 0.371 120.730 120.200 0.265 0.000 2.110 120 E HA -0.247 4.104 4.350 0.001 0.000 0.193 120 E C 2.189 178.796 176.600 0.011 0.000 0.988 120 E CA 1.154 57.641 56.400 0.144 0.000 0.804 120 E CB -0.412 29.388 29.700 0.167 0.000 0.745 120 E HN 0.480 nan 8.360 nan 0.000 0.458 121 K N 0.486 120.889 120.400 0.005 0.000 2.057 121 K HA -0.089 4.231 4.320 0.001 0.000 0.206 121 K C 2.090 178.641 176.600 -0.082 0.000 1.050 121 K CA 1.567 57.840 56.287 -0.022 0.000 0.935 121 K CB 0.011 32.513 32.500 0.003 0.000 0.715 121 K HN -0.049 nan 8.250 nan 0.000 0.439 122 T N 0.886 115.374 114.554 -0.111 0.000 2.746 122 T HA -0.131 4.220 4.350 0.001 0.000 0.267 122 T C 1.800 176.174 174.700 -0.544 0.000 1.039 122 T CA 1.219 63.164 62.100 -0.258 0.000 1.142 122 T CB -0.186 68.602 68.868 -0.134 0.000 0.866 122 T HN 0.315 nan 8.240 nan 0.000 0.444 123 R N 0.917 121.111 120.500 -0.510 0.000 2.083 123 R HA -0.079 4.262 4.340 0.001 0.000 0.237 123 R C 2.540 178.680 176.300 -0.268 0.000 1.137 123 R CA 1.501 57.329 56.100 -0.454 0.000 0.951 123 R CB -0.111 30.140 30.300 -0.082 0.000 0.851 123 R HN 0.292 nan 8.270 nan 0.000 0.434 124 R N -0.030 120.376 120.500 -0.158 0.000 2.120 124 R HA -0.160 4.180 4.340 0.001 0.000 0.234 124 R C 2.458 178.691 176.300 -0.112 0.000 1.123 124 R CA 1.769 57.809 56.100 -0.100 0.000 0.975 124 R CB -0.185 30.081 30.300 -0.058 0.000 0.866 124 R HN 0.405 nan 8.270 nan 0.000 0.446 125 Q N 0.751 120.471 119.800 -0.134 0.000 2.079 125 Q HA -0.100 4.241 4.340 0.001 0.000 0.200 125 Q C 1.747 177.724 176.000 -0.038 0.000 0.974 125 Q CA 1.183 56.944 55.803 -0.071 0.000 0.840 125 Q CB 0.071 28.750 28.738 -0.098 0.000 0.898 125 Q HN 0.337 nan 8.270 nan 0.000 0.430 126 L N 0.086 121.175 121.223 -0.225 0.000 2.551 126 L HA -0.068 4.272 4.340 0.001 0.000 0.228 126 L C 1.406 178.296 176.870 0.032 0.000 1.153 126 L CA 0.082 54.811 54.840 -0.184 0.000 0.851 126 L CB -0.308 41.490 42.059 -0.436 0.000 0.959 126 L HN 0.260 nan 8.230 nan 0.000 0.451 127 R N 0.349 120.829 120.500 -0.035 0.000 3.707 127 R HA -0.337 4.003 4.340 0.001 0.000 0.504 127 R C 1.201 177.527 176.300 0.044 0.000 0.241 127 R CA 2.221 58.296 56.100 -0.042 0.000 1.576 127 R CB -0.963 29.213 30.300 -0.205 0.000 0.924 127 R HN 0.135 nan 8.270 nan 0.000 0.597 128 E N 1.115 121.385 120.200 0.117 0.000 2.437 128 E HA 0.090 4.441 4.350 0.001 0.000 0.189 128 E C 0.507 177.164 176.600 0.094 0.000 1.054 128 E CA 0.198 56.658 56.400 0.100 0.000 0.874 128 E CB -0.068 29.701 29.700 0.116 0.000 1.011 128 E HN 0.268 nan 8.360 nan 0.000 0.474 129 N N -0.249 118.550 118.700 0.165 0.000 2.280 129 N HA 0.188 4.929 4.740 0.001 0.000 0.192 129 N C -0.349 175.288 175.510 0.212 0.000 1.109 129 N CA 0.330 53.516 53.050 0.226 0.000 0.855 129 N CB 1.016 39.741 38.487 0.397 0.000 0.974 129 N HN 0.089 nan 8.380 nan 0.000 0.482 130 A N -0.158 122.759 122.820 0.162 0.000 2.566 130 A HA 0.716 5.036 4.320 0.001 0.000 0.292 130 A C -1.107 176.650 177.584 0.288 0.000 1.112 130 A CA -0.590 51.586 52.037 0.231 0.000 0.707 130 A CB 1.942 20.976 19.000 0.057 0.000 1.302 130 A HN 0.022 nan 8.150 nan 0.000 0.409 131 E N 0.221 120.650 120.200 0.382 0.000 2.317 131 E HA 0.334 4.684 4.350 0.001 0.000 0.270 131 E C -1.167 175.604 176.600 0.286 0.000 0.885 131 E CA -0.667 55.926 56.400 0.323 0.000 0.760 131 E CB 2.354 32.267 29.700 0.355 0.000 1.227 131 E HN 0.673 nan 8.360 nan 0.000 0.434 132 E N 2.224 122.548 120.200 0.208 0.000 2.344 132 E HA 0.058 4.408 4.350 0.001 0.000 0.270 132 E C 0.129 176.739 176.600 0.018 0.000 1.021 132 E CA 0.148 56.578 56.400 0.050 0.000 0.887 132 E CB 0.686 30.417 29.700 0.051 0.000 0.997 132 E HN 0.442 nan 8.360 nan 0.000 0.429 133 M N 2.144 121.723 119.600 -0.035 0.000 2.495 133 M HA 0.150 4.630 4.480 0.001 0.000 0.237 133 M C 1.148 177.429 176.300 -0.033 0.000 1.131 133 M CA 0.595 55.890 55.300 -0.009 0.000 1.032 133 M CB 0.668 33.267 32.600 -0.001 0.000 1.513 133 M HN 0.875 nan 8.290 nan 0.000 0.488 134 G N 1.763 110.513 108.800 -0.085 0.000 2.162 134 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 134 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 134 G C 0.080 174.936 174.900 -0.074 0.000 0.976 134 G CA 0.661 45.687 45.100 -0.123 0.000 0.655 134 G HN 0.644 nan 8.290 nan 0.000 0.533 135 N N -0.792 117.892 118.700 -0.026 0.000 2.299 135 N HA 0.457 5.198 4.740 0.001 0.000 0.246 135 N C 1.362 176.925 175.510 0.088 0.000 1.254 135 N CA 0.395 53.473 53.050 0.047 0.000 0.879 135 N CB 0.180 38.690 38.487 0.038 0.000 1.214 135 N HN 1.474 nan 8.380 nan 0.000 0.510 136 G N -0.573 108.274 108.800 0.079 0.000 2.176 136 G HA2 -0.273 3.687 3.960 0.001 0.000 0.253 136 G HA3 -0.273 3.687 3.960 0.001 0.000 0.253 136 G C -0.184 174.826 174.900 0.183 0.000 0.979 136 G CA 0.245 45.450 45.100 0.175 0.000 0.641 136 G HN 0.490 nan 8.290 nan 0.000 0.530 137 C N 1.076 120.401 119.300 0.043 0.000 2.329 137 C HA 0.738 5.198 4.460 0.001 0.000 0.329 137 C C 0.355 175.260 174.990 -0.141 0.000 1.275 137 C CA -1.093 57.943 59.018 0.029 0.000 1.726 137 C CB -0.221 27.565 27.740 0.076 0.000 2.291 137 C HN 0.281 nan 8.230 nan 0.000 0.514 138 F N 1.954 121.977 119.950 0.121 0.000 2.396 138 F HA 0.361 4.889 4.527 0.001 0.000 0.343 138 F C 0.705 176.492 175.800 -0.021 0.000 1.104 138 F CA -0.320 57.704 58.000 0.039 0.000 1.161 138 F CB 0.840 39.820 39.000 -0.035 0.000 1.146 138 F HN 0.460 nan 8.300 nan 0.000 0.522 139 K N 4.660 125.125 120.400 0.108 0.000 2.267 139 K HA 0.432 4.753 4.320 0.001 0.000 0.282 139 K C -0.830 175.668 176.600 -0.171 0.000 1.078 139 K CA -0.272 55.950 56.287 -0.109 0.000 0.903 139 K CB 0.293 32.634 32.500 -0.264 0.000 1.111 139 K HN 0.615 nan 8.250 nan 0.000 0.475 140 I N 5.303 125.747 120.570 -0.210 0.000 2.352 140 I HA 0.037 4.207 4.170 0.001 0.000 0.290 140 I C -0.283 175.637 176.117 -0.328 0.000 1.036 140 I CA -0.502 60.645 61.300 -0.256 0.000 1.336 140 I CB 0.494 38.271 38.000 -0.372 0.000 1.407 140 I HN 0.654 nan 8.210 nan 0.000 0.497 141 Y N 6.249 126.456 120.300 -0.154 0.000 2.960 141 Y HA 0.154 4.705 4.550 0.001 0.000 0.393 141 Y C 0.180 176.082 175.900 0.004 0.000 1.118 141 Y CA -0.369 57.688 58.100 -0.073 0.000 1.850 141 Y CB -0.782 37.650 38.460 -0.047 0.000 1.827 141 Y HN 0.654 nan 8.280 nan 0.000 0.463 142 H N -2.775 116.330 119.070 0.059 0.000 2.950 142 H HA 0.273 4.829 4.556 0.001 0.000 0.307 142 H C -1.410 173.918 175.328 0.000 0.000 1.403 142 H CA -1.742 54.340 56.048 0.056 0.000 1.145 142 H CB 0.699 30.513 29.762 0.087 0.000 1.844 142 H HN -0.071 nan 8.280 nan 0.000 0.515 143 K N 1.165 121.727 120.400 0.270 0.000 2.383 143 K HA 0.336 4.656 4.320 0.001 0.000 0.286 143 K C -1.103 175.610 176.600 0.189 0.000 1.051 143 K CA -0.169 56.211 56.287 0.156 0.000 0.974 143 K CB 0.077 32.667 32.500 0.150 0.000 0.968 143 K HN 0.625 nan 8.250 nan 0.000 0.475 144 c N 7.826 126.427 118.600 0.002 0.000 2.521 144 c HA 0.227 4.798 4.570 0.001 0.000 0.291 144 c C 0.008 174.086 174.090 -0.019 0.000 1.074 144 c CA -0.933 55.379 56.329 -0.028 0.000 1.495 144 c CB -0.813 41.564 42.510 -0.221 0.000 1.862 144 c HN 0.997 nan 8.230 nan 0.000 0.418 145 D N 3.413 123.833 120.400 0.034 0.000 2.372 145 D HA -0.034 4.606 4.640 0.001 0.000 0.243 145 D C 0.718 177.011 176.300 -0.011 0.000 1.297 145 D CA -0.232 53.784 54.000 0.027 0.000 0.958 145 D CB 0.633 41.462 40.800 0.049 0.000 1.114 145 D HN 0.457 nan 8.370 nan 0.000 0.496 146 N N -0.397 118.305 118.700 0.003 0.000 2.289 146 N HA -0.110 4.630 4.740 0.001 0.000 0.184 146 N C 1.549 177.031 175.510 -0.046 0.000 1.016 146 N CA 1.233 54.266 53.050 -0.028 0.000 0.872 146 N CB -0.404 38.105 38.487 0.037 0.000 0.973 146 N HN 0.588 nan 8.380 nan 0.000 0.433 147 A N 0.125 122.941 122.820 -0.007 0.000 1.970 147 A HA -0.075 4.246 4.320 0.001 0.000 0.216 147 A C 2.624 180.216 177.584 0.014 0.000 1.170 147 A CA 0.869 52.907 52.037 0.003 0.000 0.645 147 A CB -0.938 18.077 19.000 0.024 0.000 0.816 147 A HN 0.462 nan 8.150 nan 0.000 0.447 148 c N -0.156 118.466 118.600 0.036 0.000 2.432 148 c HA -0.072 4.498 4.570 0.001 0.000 0.277 148 c C 2.438 176.513 174.090 -0.026 0.000 1.249 148 c CA 1.149 57.527 56.329 0.081 0.000 1.725 148 c CB -1.097 41.472 42.510 0.097 0.000 2.028 148 c HN 0.551 nan 8.230 nan 0.000 0.477 149 I N 1.395 121.869 120.570 -0.160 0.000 2.208 149 I HA -0.127 4.044 4.170 0.001 0.000 0.245 149 I C 2.553 178.508 176.117 -0.270 0.000 1.097 149 I CA 1.982 63.092 61.300 -0.318 0.000 1.363 149 I CB -1.694 35.923 38.000 -0.638 0.000 1.051 149 I HN 0.481 nan 8.210 nan 0.000 0.413 150 E N 1.589 121.684 120.200 -0.176 0.000 2.153 150 E HA -0.172 4.179 4.350 0.001 0.000 0.194 150 E C 2.223 178.764 176.600 -0.098 0.000 0.988 150 E CA 1.788 58.111 56.400 -0.129 0.000 0.811 150 E CB -0.196 29.466 29.700 -0.062 0.000 0.746 150 E HN 0.517 nan 8.360 nan 0.000 0.466 151 S N -0.331 115.348 115.700 -0.036 0.000 2.428 151 S HA -0.069 4.402 4.470 0.001 0.000 0.230 151 S C 2.130 176.732 174.600 0.003 0.000 1.014 151 S CA 0.913 59.126 58.200 0.021 0.000 0.957 151 S CB -0.510 62.755 63.200 0.109 0.000 0.784 151 S HN 0.330 nan 8.310 nan 0.000 0.499 152 I N 1.828 122.341 120.570 -0.094 0.000 2.202 152 I HA -0.144 4.026 4.170 0.001 0.000 0.242 152 I C 3.011 178.948 176.117 -0.299 0.000 1.091 152 I CA 1.196 62.356 61.300 -0.233 0.000 1.368 152 I CB -0.303 37.444 38.000 -0.421 0.000 1.058 152 I HN 0.257 nan 8.210 nan 0.000 0.410 153 R N 1.332 121.577 120.500 -0.426 0.000 2.092 153 R HA -0.126 4.214 4.340 0.001 0.000 0.231 153 R C 1.391 177.585 176.300 -0.178 0.000 1.119 153 R CA 1.581 57.357 56.100 -0.541 0.000 0.970 153 R CB -0.603 29.360 30.300 -0.562 0.000 0.864 153 R HN 0.505 nan 8.270 nan 0.000 0.440 154 N N -0.214 118.427 118.700 -0.099 0.000 2.276 154 N HA 0.046 4.787 4.740 0.001 0.000 0.212 154 N C 0.686 176.193 175.510 -0.004 0.000 1.127 154 N CA 0.597 53.633 53.050 -0.024 0.000 0.834 154 N CB 0.638 39.118 38.487 -0.012 0.000 1.014 154 N HN 0.263 nan 8.380 nan 0.000 0.491 155 G N -0.181 108.613 108.800 -0.011 0.000 2.160 155 G HA2 -0.308 3.652 3.960 0.001 0.000 0.251 155 G HA3 -0.308 3.652 3.960 0.001 0.000 0.251 155 G C 0.526 175.449 174.900 0.038 0.000 1.008 155 G CA 0.836 45.945 45.100 0.015 0.000 0.724 155 G HN 0.740 nan 8.290 nan 0.000 0.514 156 T N -3.088 111.497 114.554 0.051 0.000 3.174 156 T HA 0.422 4.772 4.350 0.001 0.000 0.269 156 T C 0.544 175.305 174.700 0.103 0.000 1.017 156 T CA -0.075 62.060 62.100 0.059 0.000 0.899 156 T CB 0.188 69.075 68.868 0.032 0.000 1.077 156 T HN 0.757 nan 8.240 nan 0.000 0.552 157 Y N 2.732 123.035 120.300 0.005 0.000 2.496 157 Y HA 0.359 4.909 4.550 0.001 0.000 0.334 157 Y C -0.122 175.829 175.900 0.085 0.000 1.080 157 Y CA -0.765 57.362 58.100 0.045 0.000 1.355 157 Y CB 0.432 38.897 38.460 0.008 0.000 1.193 157 Y HN 0.095 nan 8.280 nan 0.000 0.523 158 D N 5.035 125.259 120.400 -0.293 0.000 2.396 158 D HA 0.036 4.676 4.640 0.001 0.000 0.225 158 D C 0.816 176.849 176.300 -0.445 0.000 1.121 158 D CA -0.225 53.627 54.000 -0.246 0.000 0.853 158 D CB 0.313 40.984 40.800 -0.214 0.000 1.043 158 D HN 0.908 nan 8.370 nan 0.000 0.500 159 H N 1.946 120.862 119.070 -0.257 0.000 2.457 159 H HA -0.022 4.534 4.556 0.001 0.000 0.294 159 H C 0.872 176.159 175.328 -0.067 0.000 1.064 159 H CA 1.080 57.072 56.048 -0.094 0.000 1.330 159 H CB 0.358 30.204 29.762 0.140 0.000 1.395 159 H HN 0.259 nan 8.280 nan 0.000 0.541 160 D N 0.792 120.609 120.400 -0.972 0.000 2.144 160 D HA -0.120 4.521 4.640 0.001 0.000 0.199 160 D C 2.271 178.307 176.300 -0.440 0.000 0.984 160 D CA 1.224 54.809 54.000 -0.691 0.000 0.834 160 D CB 0.066 40.601 40.800 -0.443 0.000 0.955 160 D HN 0.351 nan 8.370 nan 0.000 0.465 161 V N 0.310 119.930 119.914 -0.489 0.000 2.453 161 V HA -0.260 3.860 4.120 0.001 0.000 0.252 161 V C 1.447 177.095 176.094 -0.742 0.000 1.068 161 V CA 1.652 63.559 62.300 -0.654 0.000 1.070 161 V CB -0.525 30.745 31.823 -0.923 0.000 0.664 161 V HN 0.297 nan 8.190 nan 0.000 0.461 162 Y N -1.881 118.188 120.300 -0.384 0.000 2.500 162 Y HA 0.302 4.852 4.550 0.001 0.000 0.246 162 Y C 2.117 177.894 175.900 -0.205 0.000 1.146 162 Y CA -0.296 57.570 58.100 -0.390 0.000 1.230 162 Y CB -0.155 37.796 38.460 -0.849 0.000 1.214 162 Y HN -0.018 nan 8.280 nan 0.000 0.526 163 R N 1.230 121.700 120.500 -0.050 0.000 2.103 163 R HA -0.193 4.147 4.340 0.001 0.000 0.242 163 R C 1.241 177.556 176.300 0.025 0.000 1.142 163 R CA 2.396 58.503 56.100 0.011 0.000 0.960 163 R CB -0.137 30.132 30.300 -0.051 0.000 0.858 163 R HN 0.315 nan 8.270 nan 0.000 0.439 164 D N -0.194 120.201 120.400 -0.009 0.000 2.117 164 D HA -0.195 4.446 4.640 0.001 0.000 0.198 164 D C 1.697 178.017 176.300 0.034 0.000 0.982 164 D CA 1.225 55.230 54.000 0.010 0.000 0.828 164 D CB -0.149 40.644 40.800 -0.013 0.000 0.967 164 D HN 0.467 nan 8.370 nan 0.000 0.464 165 E N 0.982 121.208 120.200 0.044 0.000 2.058 165 E HA -0.188 4.163 4.350 0.001 0.000 0.194 165 E C 2.056 178.727 176.600 0.118 0.000 0.997 165 E CA 1.132 57.583 56.400 0.085 0.000 0.801 165 E CB 0.034 29.805 29.700 0.117 0.000 0.746 165 E HN 0.130 nan 8.360 nan 0.000 0.450 166 A N 1.047 123.958 122.820 0.152 0.000 1.841 166 A HA -0.202 4.119 4.320 0.001 0.000 0.216 166 A C 2.148 179.732 177.584 0.001 0.000 1.199 166 A CA 1.460 53.595 52.037 0.164 0.000 0.621 166 A CB -0.944 18.193 19.000 0.227 0.000 0.835 166 A HN 0.346 nan 8.150 nan 0.000 0.445 167 L N 1.091 122.301 121.223 -0.022 0.000 2.081 167 L HA -0.228 4.113 4.340 0.001 0.000 0.212 167 L C 2.365 179.200 176.870 -0.059 0.000 1.080 167 L CA 2.205 56.990 54.840 -0.091 0.000 0.754 167 L CB -1.131 40.951 42.059 0.038 0.000 0.893 167 L HN 0.685 nan 8.230 nan 0.000 0.433 168 N N 0.413 119.122 118.700 0.015 0.000 2.080 168 N HA -0.201 4.539 4.740 0.001 0.000 0.189 168 N C 1.158 176.685 175.510 0.027 0.000 1.036 168 N CA 1.751 54.827 53.050 0.044 0.000 0.846 168 N CB -0.214 38.304 38.487 0.052 0.000 1.015 168 N HN 0.691 nan 8.380 nan 0.000 0.423 169 N N -0.138 118.580 118.700 0.030 0.000 2.383 169 N HA -0.042 4.699 4.740 0.001 0.000 0.192 169 N C 1.676 177.175 175.510 -0.018 0.000 1.141 169 N CA -0.187 52.894 53.050 0.052 0.000 0.851 169 N CB 0.136 38.690 38.487 0.111 0.000 0.976 169 N HN 0.250 nan 8.380 nan 0.000 0.465 170 R N 0.380 120.724 120.500 -0.259 0.000 2.075 170 R HA 0.098 4.438 4.340 0.001 0.000 0.220 170 R C 0.012 176.012 176.300 -0.499 0.000 1.118 170 R CA 0.831 56.494 56.100 -0.729 0.000 0.986 170 R CB 0.082 29.713 30.300 -1.114 0.000 0.884 170 R HN 0.043 nan 8.270 nan 0.000 0.439 171 F N 2.072 121.963 119.950 -0.098 0.000 2.899 171 F HA 0.250 4.778 4.527 0.001 0.000 0.308 171 F C -0.261 175.530 175.800 -0.016 0.000 1.221 171 F CA -0.837 57.131 58.000 -0.053 0.000 1.265 171 F CB 0.316 39.291 39.000 -0.043 0.000 1.253 171 F HN 0.074 nan 8.300 nan 0.000 0.534 172 Q N 1.716 121.593 119.800 0.128 0.000 2.641 172 Q HA 0.159 4.499 4.340 0.001 0.000 0.225 172 Q C -0.504 175.550 176.000 0.089 0.000 1.309 172 Q CA 0.198 56.058 55.803 0.094 0.000 0.935 172 Q CB -0.275 28.509 28.738 0.076 0.000 1.557 172 Q HN 0.213 nan 8.270 nan 0.000 0.563 173 I N 4.024 124.644 120.570 0.083 0.000 2.421 173 I HA 0.304 4.475 4.170 0.001 0.000 0.291 173 I C -0.233 175.913 176.117 0.048 0.000 1.089 173 I CA 0.254 61.592 61.300 0.062 0.000 1.354 173 I CB -0.551 37.477 38.000 0.046 0.000 1.413 173 I HN 0.721 nan 8.210 nan 0.000 0.513 174 K N 3.414 123.842 120.400 0.047 0.000 2.795 174 K HA 0.470 4.790 4.320 0.001 0.000 0.303 174 K C -0.778 175.847 176.600 0.041 0.000 1.196 174 K CA -0.419 55.891 56.287 0.039 0.000 1.033 174 K CB 1.393 33.915 32.500 0.038 0.000 1.375 174 K HN 0.843 nan 8.250 nan 0.000 0.420 175 G N 0.000 108.821 108.800 0.035 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 175 G CA 0.000 45.121 45.100 0.035 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925