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 1icm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.466 177.584 -0.197 0.000 1.274 1 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 2 F N 2.210 122.263 119.950 0.172 0.000 2.710 2 F HA 0.122 4.497 4.527 -0.253 0.000 0.298 2 F C 0.465 176.495 175.800 0.382 0.000 1.137 2 F CA 0.235 58.365 58.000 0.218 0.000 1.444 2 F CB -0.012 39.056 39.000 0.114 0.000 1.111 2 F HN 0.314 nan 8.300 nan 0.000 0.580 3 D N 1.385 121.997 120.400 0.352 0.000 2.533 3 D HA 0.332 4.814 4.640 -0.263 0.000 0.236 3 D C 0.834 177.227 176.300 0.155 0.000 1.137 3 D CA 1.343 55.465 54.000 0.204 0.000 0.867 3 D CB 0.729 41.569 40.800 0.066 0.000 1.170 3 D HN 0.369 nan 8.370 nan 0.000 0.474 4 G N 1.436 110.281 108.800 0.074 0.000 2.353 4 G HA2 0.005 3.807 3.960 -0.263 0.000 0.424 4 G HA3 0.005 3.807 3.960 -0.263 0.000 0.424 4 G C -0.983 173.781 174.900 -0.227 0.000 1.320 4 G CA -0.933 44.065 45.100 -0.170 0.000 0.995 4 G HN 0.404 nan 8.290 nan 0.000 0.580 5 T N 0.684 115.000 114.554 -0.397 0.000 2.771 5 T HA 0.622 4.814 4.350 -0.263 0.000 0.281 5 T C -0.990 173.484 174.700 -0.377 0.000 0.982 5 T CA 0.193 62.159 62.100 -0.224 0.000 0.978 5 T CB 0.728 69.532 68.868 -0.107 0.000 0.930 5 T HN 0.480 nan 8.240 nan 0.000 0.447 6 W N 2.171 123.503 121.300 0.053 0.000 2.785 6 W HA 0.652 5.141 4.660 -0.286 0.000 0.333 6 W C -0.096 176.567 176.519 0.239 0.000 1.062 6 W CA -0.973 56.440 57.345 0.113 0.000 1.233 6 W CB 1.518 30.976 29.460 -0.003 0.000 1.413 6 W HN 0.342 nan 8.180 nan 0.000 0.489 7 K N 1.922 122.617 120.400 0.491 0.000 2.397 7 K HA 0.581 4.743 4.320 -0.263 0.000 0.253 7 K C -1.100 175.655 176.600 0.258 0.000 0.932 7 K CA -0.804 55.695 56.287 0.353 0.000 0.795 7 K CB 1.877 34.482 32.500 0.175 0.000 1.159 7 K HN 0.367 nan 8.250 nan 0.000 0.424 8 V N 3.541 123.480 119.914 0.043 0.000 2.788 8 V HA 0.014 3.976 4.120 -0.263 0.000 0.307 8 V C 0.086 176.056 176.094 -0.206 0.000 1.069 8 V CA 1.203 63.245 62.300 -0.430 0.000 1.173 8 V CB 1.151 32.628 31.823 -0.577 0.000 0.925 8 V HN 1.069 nan 8.190 nan 0.000 0.492 9 D N 3.927 124.188 120.400 -0.231 0.000 2.766 9 D HA 0.224 4.706 4.640 -0.263 0.000 0.284 9 D C 0.581 176.804 176.300 -0.129 0.000 1.050 9 D CA 0.410 54.343 54.000 -0.112 0.000 0.945 9 D CB 0.432 41.203 40.800 -0.048 0.000 1.272 9 D HN 0.740 nan 8.370 nan 0.000 0.482 10 R N -0.640 119.753 120.500 -0.178 0.000 2.734 10 R HA 0.538 4.720 4.340 -0.263 0.000 0.271 10 R C -1.390 174.793 176.300 -0.195 0.000 1.021 10 R CA -0.947 55.064 56.100 -0.148 0.000 0.893 10 R CB 0.852 31.100 30.300 -0.087 0.000 1.244 10 R HN -0.133 nan 8.270 nan 0.000 0.464 11 N N 0.330 118.942 118.700 -0.146 0.000 2.380 11 N HA 0.351 4.933 4.740 -0.263 0.000 0.290 11 N C -1.359 174.116 175.510 -0.058 0.000 1.236 11 N CA -0.776 52.187 53.050 -0.146 0.000 0.780 11 N CB 2.344 40.774 38.487 -0.095 0.000 1.438 11 N HN 0.538 nan 8.380 nan 0.000 0.491 12 E N 0.451 120.628 120.200 -0.038 0.000 2.241 12 E HA 0.208 4.400 4.350 -0.263 0.000 0.263 12 E C -0.804 175.842 176.600 0.076 0.000 0.882 12 E CA -0.493 55.913 56.400 0.010 0.000 0.769 12 E CB 1.334 31.025 29.700 -0.015 0.000 1.185 12 E HN 0.521 nan 8.360 nan 0.000 0.415 13 N N 1.486 120.250 118.700 0.106 0.000 2.693 13 N HA -0.285 4.297 4.740 -0.263 0.000 0.249 13 N C 0.095 175.757 175.510 0.253 0.000 1.119 13 N CA 0.549 53.690 53.050 0.152 0.000 0.717 13 N CB -0.971 37.599 38.487 0.138 0.000 1.071 13 N HN 0.598 nan 8.380 nan 0.000 0.555 14 Y N 0.476 120.828 120.300 0.086 0.000 2.242 14 Y HA -0.017 4.375 4.550 -0.262 0.000 0.291 14 Y C 1.918 177.927 175.900 0.182 0.000 1.137 14 Y CA 2.067 60.248 58.100 0.134 0.000 1.181 14 Y CB -0.074 38.425 38.460 0.066 0.000 0.989 14 Y HN 0.368 nan 8.280 nan 0.000 0.527 15 E N -0.554 119.695 120.200 0.082 0.000 2.072 15 E HA -0.182 4.010 4.350 -0.263 0.000 0.191 15 E C 2.163 178.772 176.600 0.015 0.000 0.985 15 E CA 0.884 57.274 56.400 -0.017 0.000 0.801 15 E CB -0.003 29.709 29.700 0.020 0.000 0.750 15 E HN 0.174 nan 8.360 nan 0.000 0.452 16 K N 0.450 120.899 120.400 0.081 0.000 2.097 16 K HA -0.138 4.024 4.320 -0.263 0.000 0.206 16 K C 1.927 178.585 176.600 0.095 0.000 1.049 16 K CA 0.820 57.154 56.287 0.078 0.000 0.933 16 K CB -0.434 32.126 32.500 0.100 0.000 0.717 16 K HN 0.140 nan 8.250 nan 0.000 0.442 17 F N 1.377 121.348 119.950 0.035 0.000 2.134 17 F HA -0.156 4.214 4.527 -0.262 0.000 0.299 17 F C 2.189 177.965 175.800 -0.041 0.000 1.097 17 F CA 1.419 59.456 58.000 0.061 0.000 1.264 17 F CB -0.137 38.968 39.000 0.175 0.000 1.001 17 F HN -0.085 nan 8.300 nan 0.000 0.479 18 M N -0.055 119.526 119.600 -0.032 0.000 2.229 18 M HA -0.191 4.131 4.480 -0.263 0.000 0.264 18 M C 2.242 178.427 176.300 -0.192 0.000 1.063 18 M CA 1.851 57.036 55.300 -0.192 0.000 1.114 18 M CB -0.610 31.838 32.600 -0.254 0.000 1.387 18 M HN 0.302 nan 8.290 nan 0.000 0.420 19 E N 0.894 121.020 120.200 -0.123 0.000 2.085 19 E HA -0.269 3.923 4.350 -0.263 0.000 0.194 19 E C 1.905 178.444 176.600 -0.103 0.000 0.994 19 E CA 1.459 57.805 56.400 -0.089 0.000 0.801 19 E CB 0.123 29.796 29.700 -0.045 0.000 0.743 19 E HN 0.150 nan 8.360 nan 0.000 0.453 20 K N -0.025 120.301 120.400 -0.124 0.000 2.097 20 K HA -0.079 4.083 4.320 -0.263 0.000 0.206 20 K C 1.929 178.487 176.600 -0.070 0.000 1.049 20 K CA 1.347 57.586 56.287 -0.081 0.000 0.933 20 K CB 0.001 32.464 32.500 -0.061 0.000 0.717 20 K HN 0.195 nan 8.250 nan 0.000 0.442 21 M N -1.250 118.179 119.600 -0.285 0.000 2.557 21 M HA 0.089 4.411 4.480 -0.263 0.000 0.259 21 M C 0.979 177.152 176.300 -0.212 0.000 1.086 21 M CA 1.392 56.459 55.300 -0.387 0.000 1.096 21 M CB -0.227 32.035 32.600 -0.564 0.000 1.424 21 M HN 0.457 nan 8.290 nan 0.000 0.488 22 G N 1.302 110.014 108.800 -0.147 0.000 2.138 22 G HA2 -0.192 3.610 3.960 -0.263 0.000 0.193 22 G HA3 -0.192 3.610 3.960 -0.263 0.000 0.193 22 G C -0.094 174.744 174.900 -0.103 0.000 0.998 22 G CA -0.457 44.582 45.100 -0.102 0.000 0.668 22 G HN 0.390 nan 8.290 nan 0.000 0.516 23 I N 1.968 122.465 120.570 -0.121 0.000 2.395 23 I HA 0.321 4.333 4.170 -0.263 0.000 0.289 23 I C 0.804 176.879 176.117 -0.069 0.000 1.023 23 I CA -0.832 60.406 61.300 -0.103 0.000 1.350 23 I CB 0.950 38.874 38.000 -0.127 0.000 1.409 23 I HN 0.422 nan 8.210 nan 0.000 0.507 24 N N 5.581 124.252 118.700 -0.048 0.000 2.381 24 N HA -0.042 4.541 4.740 -0.263 0.000 0.241 24 N C 0.916 176.417 175.510 -0.015 0.000 1.279 24 N CA -0.184 52.849 53.050 -0.028 0.000 0.896 24 N CB 0.633 39.109 38.487 -0.018 0.000 1.118 24 N HN 0.442 nan 8.380 nan 0.000 0.438 25 V N 1.896 121.806 119.914 -0.007 0.000 2.278 25 V HA -0.275 3.687 4.120 -0.263 0.000 0.251 25 V C 1.868 177.973 176.094 0.018 0.000 1.062 25 V CA 2.317 64.619 62.300 0.003 0.000 1.038 25 V CB -0.538 31.289 31.823 0.006 0.000 0.646 25 V HN 0.603 nan 8.190 nan 0.000 0.447 26 V N 0.280 120.207 119.914 0.021 0.000 2.358 26 V HA -0.190 3.772 4.120 -0.263 0.000 0.246 26 V C 2.658 178.788 176.094 0.061 0.000 1.047 26 V CA 2.281 64.603 62.300 0.037 0.000 1.035 26 V CB -0.781 31.061 31.823 0.030 0.000 0.658 26 V HN 0.525 nan 8.190 nan 0.000 0.452 27 K N 0.183 120.616 120.400 0.055 0.000 2.211 27 K HA -0.085 4.077 4.320 -0.263 0.000 0.203 27 K C 2.175 178.827 176.600 0.087 0.000 1.050 27 K CA 0.989 57.328 56.287 0.087 0.000 0.945 27 K CB -0.346 32.180 32.500 0.043 0.000 0.732 27 K HN 0.484 nan 8.250 nan 0.000 0.451 28 R N 1.002 121.523 120.500 0.034 0.000 2.075 28 R HA -0.022 4.161 4.340 -0.263 0.000 0.232 28 R C 2.187 178.533 176.300 0.077 0.000 1.126 28 R CA 0.835 56.939 56.100 0.008 0.000 0.963 28 R CB -0.109 30.174 30.300 -0.030 0.000 0.858 28 R HN 0.067 nan 8.270 nan 0.000 0.435 29 K N 0.997 121.456 120.400 0.098 0.000 2.097 29 K HA -0.099 4.063 4.320 -0.263 0.000 0.206 29 K C 2.175 178.906 176.600 0.218 0.000 1.049 29 K CA 1.107 57.485 56.287 0.152 0.000 0.933 29 K CB -0.233 32.331 32.500 0.106 0.000 0.717 29 K HN 0.251 nan 8.250 nan 0.000 0.442 30 L N -0.080 121.257 121.223 0.190 0.000 2.109 30 L HA -0.057 4.125 4.340 -0.263 0.000 0.207 30 L C 2.567 179.634 176.870 0.328 0.000 1.086 30 L CA 1.257 56.221 54.840 0.208 0.000 0.760 30 L CB -0.957 41.219 42.059 0.196 0.000 0.910 30 L HN 0.237 nan 8.230 nan 0.000 0.437 31 G N -0.034 109.008 108.800 0.402 0.000 2.422 31 G HA2 -0.235 3.567 3.960 -0.263 0.000 0.218 31 G HA3 -0.235 3.567 3.960 -0.263 0.000 0.218 31 G C 1.664 176.814 174.900 0.416 0.000 1.146 31 G CA 0.749 46.122 45.100 0.455 0.000 0.769 31 G HN 0.458 nan 8.290 nan 0.000 0.547 32 A N -0.610 122.384 122.820 0.290 0.000 2.209 32 A HA 0.189 4.351 4.320 -0.263 0.000 0.212 32 A C 1.047 178.590 177.584 -0.068 0.000 1.158 32 A CA 0.718 52.878 52.037 0.205 0.000 0.742 32 A CB -0.223 18.833 19.000 0.094 0.000 0.790 32 A HN 0.472 nan 8.150 nan 0.000 0.472 33 H N -0.718 118.437 119.070 0.143 0.000 2.624 33 H HA 0.142 4.540 4.556 -0.263 0.000 0.233 33 H C 0.026 175.381 175.328 0.044 0.000 1.376 33 H CA -0.037 56.054 56.048 0.071 0.000 1.137 33 H CB 0.469 30.255 29.762 0.039 0.000 1.867 33 H HN 0.516 nan 8.280 nan 0.000 0.547 34 D N -0.612 119.891 120.400 0.172 0.000 2.340 34 D HA -0.091 4.392 4.640 -0.263 0.000 0.220 34 D C 0.107 176.455 176.300 0.079 0.000 1.039 34 D CA -0.011 54.056 54.000 0.112 0.000 0.866 34 D CB -0.001 41.005 40.800 0.342 0.000 0.913 34 D HN 0.186 nan 8.370 nan 0.000 0.523 35 N N -0.063 118.685 118.700 0.081 0.000 2.721 35 N HA -0.196 4.386 4.740 -0.263 0.000 0.249 35 N C -0.433 175.141 175.510 0.107 0.000 1.072 35 N CA 0.275 53.368 53.050 0.072 0.000 0.710 35 N CB -1.459 37.059 38.487 0.052 0.000 0.993 35 N HN 0.348 nan 8.380 nan 0.000 0.547 36 L N 0.815 122.122 121.223 0.140 0.000 2.453 36 L HA 0.217 4.399 4.340 -0.263 0.000 0.272 36 L C 0.565 177.596 176.870 0.268 0.000 1.182 36 L CA 0.771 55.742 54.840 0.219 0.000 0.858 36 L CB 0.440 42.660 42.059 0.269 0.000 1.120 36 L HN 0.173 nan 8.230 nan 0.000 0.474 37 K N 5.156 125.714 120.400 0.264 0.000 2.427 37 K HA 0.656 4.818 4.320 -0.263 0.000 0.252 37 K C -1.927 174.815 176.600 0.235 0.000 0.931 37 K CA -0.619 55.827 56.287 0.264 0.000 0.793 37 K CB 1.127 33.731 32.500 0.174 0.000 1.211 37 K HN 0.687 nan 8.250 nan 0.000 0.426 38 L N 2.702 124.068 121.223 0.238 0.000 2.365 38 L HA 0.481 4.663 4.340 -0.263 0.000 0.273 38 L C -0.730 176.254 176.870 0.190 0.000 1.000 38 L CA -0.918 54.019 54.840 0.162 0.000 0.819 38 L CB 2.451 44.527 42.059 0.028 0.000 1.284 38 L HN 0.669 nan 8.230 nan 0.000 0.418 39 T N 3.953 118.589 114.554 0.137 0.000 2.791 39 T HA 0.589 4.781 4.350 -0.263 0.000 0.288 39 T C -0.243 174.524 174.700 0.112 0.000 0.999 39 T CA -0.217 61.952 62.100 0.115 0.000 0.952 39 T CB 0.776 69.683 68.868 0.065 0.000 0.938 39 T HN 0.250 nan 8.240 nan 0.000 0.444 40 I N 3.982 124.649 120.570 0.162 0.000 2.354 40 I HA 0.511 4.523 4.170 -0.263 0.000 0.292 40 I C 0.453 176.623 176.117 0.089 0.000 0.989 40 I CA -0.595 60.792 61.300 0.145 0.000 1.188 40 I CB 1.702 39.843 38.000 0.235 0.000 1.342 40 I HN 0.620 nan 8.210 nan 0.000 0.457 41 T N 2.092 116.648 114.554 0.003 0.000 2.909 41 T HA 0.509 4.701 4.350 -0.263 0.000 0.299 41 T C -0.908 173.644 174.700 -0.246 0.000 1.073 41 T CA -0.871 61.179 62.100 -0.082 0.000 0.999 41 T CB 2.173 70.995 68.868 -0.076 0.000 1.098 41 T HN 0.604 nan 8.240 nan 0.000 0.477 42 Q N 0.533 120.127 119.800 -0.344 0.000 2.345 42 Q HA 0.558 4.740 4.340 -0.263 0.000 0.268 42 Q C -1.271 174.506 176.000 -0.371 0.000 1.054 42 Q CA -0.651 54.787 55.803 -0.607 0.000 0.835 42 Q CB 1.821 30.108 28.738 -0.752 0.000 1.339 42 Q HN 0.864 nan 8.270 nan 0.000 0.447 43 E N 2.739 122.723 120.200 -0.360 0.000 2.642 43 E HA 0.380 4.572 4.350 -0.263 0.000 0.284 43 E C -0.146 176.341 176.600 -0.188 0.000 1.039 43 E CA 0.326 56.599 56.400 -0.212 0.000 0.777 43 E CB 0.301 29.910 29.700 -0.151 0.000 1.473 43 E HN 0.950 nan 8.360 nan 0.000 0.388 44 G N 4.296 112.998 108.800 -0.163 0.000 2.543 44 G HA2 -0.415 3.387 3.960 -0.263 0.000 0.286 44 G HA3 -0.415 3.387 3.960 -0.263 0.000 0.286 44 G C 0.643 175.475 174.900 -0.115 0.000 1.153 44 G CA 0.363 45.399 45.100 -0.107 0.000 0.968 44 G HN 0.586 nan 8.290 nan 0.000 0.544 45 N N 1.143 119.815 118.700 -0.046 0.000 2.336 45 N HA 0.085 4.667 4.740 -0.263 0.000 0.189 45 N C 0.220 175.765 175.510 0.059 0.000 1.113 45 N CA 0.256 53.330 53.050 0.040 0.000 0.858 45 N CB -0.044 38.478 38.487 0.059 0.000 0.970 45 N HN 0.405 nan 8.380 nan 0.000 0.471 46 K N 0.434 120.787 120.400 -0.077 0.000 2.182 46 K HA 0.300 4.462 4.320 -0.263 0.000 0.262 46 K C -1.312 175.105 176.600 -0.305 0.000 0.957 46 K CA -0.446 55.778 56.287 -0.106 0.000 0.842 46 K CB 1.479 33.911 32.500 -0.113 0.000 1.099 46 K HN -0.130 nan 8.250 nan 0.000 0.438 47 F N 0.257 119.849 119.950 -0.598 0.000 2.522 47 F HA 0.372 4.606 4.527 -0.489 0.000 0.324 47 F C 0.271 175.677 175.800 -0.656 0.000 1.077 47 F CA -0.551 57.023 58.000 -0.710 0.000 0.944 47 F CB 2.357 40.638 39.000 -1.198 0.000 1.175 47 F HN 0.272 nan 8.300 nan 0.000 0.468 48 T N 2.573 116.986 114.554 -0.234 0.000 2.809 48 T HA 0.570 4.762 4.350 -0.263 0.000 0.284 48 T C -1.070 173.592 174.700 -0.064 0.000 0.992 48 T CA -0.564 61.451 62.100 -0.143 0.000 0.957 48 T CB 1.258 70.071 68.868 -0.092 0.000 0.942 48 T HN 0.247 nan 8.240 nan 0.000 0.439 49 V N 4.363 124.269 119.914 -0.014 0.000 2.378 49 V HA 0.433 4.395 4.120 -0.263 0.000 0.288 49 V C -0.038 176.104 176.094 0.080 0.000 1.016 49 V CA -0.955 61.372 62.300 0.046 0.000 0.840 49 V CB 1.522 33.389 31.823 0.073 0.000 0.994 49 V HN 0.702 nan 8.190 nan 0.000 0.431 50 K N 3.676 124.123 120.400 0.078 0.000 2.253 50 K HA 0.402 4.564 4.320 -0.263 0.000 0.277 50 K C -0.181 176.488 176.600 0.115 0.000 1.053 50 K CA -0.262 56.080 56.287 0.091 0.000 0.892 50 K CB 1.506 34.049 32.500 0.071 0.000 1.102 50 K HN 0.761 nan 8.250 nan 0.000 0.469 51 E N 2.351 122.635 120.200 0.141 0.000 2.156 51 E HA 0.198 4.390 4.350 -0.263 0.000 0.279 51 E C -1.346 175.349 176.600 0.158 0.000 0.965 51 E CA -0.431 56.070 56.400 0.167 0.000 0.789 51 E CB 1.434 31.261 29.700 0.213 0.000 1.098 51 E HN 0.363 nan 8.360 nan 0.000 0.397 52 S N 3.115 118.913 115.700 0.162 0.000 2.594 52 S HA 0.583 4.895 4.470 -0.263 0.000 0.296 52 S C -1.178 173.518 174.600 0.159 0.000 1.124 52 S CA -0.280 58.005 58.200 0.142 0.000 1.011 52 S CB 1.119 64.386 63.200 0.113 0.000 1.016 52 S HN 0.619 nan 8.310 nan 0.000 0.485 53 S N 3.752 119.546 115.700 0.156 0.000 2.752 53 S HA 0.486 4.798 4.470 -0.263 0.000 0.284 53 S C 0.260 174.903 174.600 0.072 0.000 1.189 53 S CA -0.848 57.444 58.200 0.153 0.000 0.835 53 S CB 0.531 63.892 63.200 0.267 0.000 1.192 53 S HN 0.522 nan 8.310 nan 0.000 0.506 54 N N 0.145 118.817 118.700 -0.046 0.000 2.364 54 N HA 0.050 4.632 4.740 -0.263 0.000 0.183 54 N C 0.971 176.348 175.510 -0.220 0.000 1.022 54 N CA 1.220 54.155 53.050 -0.192 0.000 0.883 54 N CB -0.724 37.559 38.487 -0.341 0.000 0.965 54 N HN 0.580 nan 8.380 nan 0.000 0.438 55 F N 0.529 120.519 119.950 0.066 0.000 2.270 55 F HA 0.120 4.488 4.527 -0.266 0.000 0.295 55 F C 1.340 177.168 175.800 0.046 0.000 1.087 55 F CA 0.372 58.404 58.000 0.053 0.000 1.365 55 F CB 0.170 39.203 39.000 0.055 0.000 1.056 55 F HN 0.010 nan 8.300 nan 0.000 0.506 56 R N -1.178 119.466 120.500 0.241 0.000 2.855 56 R HA 0.425 4.607 4.340 -0.263 0.000 0.274 56 R C -1.925 174.456 176.300 0.136 0.000 0.997 56 R CA -1.067 55.128 56.100 0.157 0.000 0.856 56 R CB 0.678 31.064 30.300 0.142 0.000 1.378 56 R HN -0.141 nan 8.270 nan 0.000 0.462 57 N N -0.029 118.737 118.700 0.109 0.000 2.533 57 N HA 0.531 5.113 4.740 -0.263 0.000 0.289 57 N C -1.340 174.227 175.510 0.096 0.000 1.103 57 N CA -0.648 52.463 53.050 0.103 0.000 0.877 57 N CB 2.041 40.577 38.487 0.080 0.000 1.419 57 N HN 0.578 nan 8.380 nan 0.000 0.517 58 I N -2.648 117.990 120.570 0.114 0.000 3.095 58 I HA 0.685 4.697 4.170 -0.263 0.000 0.310 58 I C -1.335 174.858 176.117 0.127 0.000 1.196 58 I CA -1.004 60.363 61.300 0.111 0.000 0.985 58 I CB 2.349 40.420 38.000 0.119 0.000 1.250 58 I HN 0.020 nan 8.210 nan 0.000 0.446 59 D N 2.710 123.180 120.400 0.116 0.000 2.175 59 D HA 0.614 5.096 4.640 -0.263 0.000 0.248 59 D C -0.754 175.641 176.300 0.160 0.000 1.047 59 D CA -0.125 53.944 54.000 0.115 0.000 0.883 59 D CB 2.430 43.277 40.800 0.079 0.000 1.180 59 D HN 0.393 nan 8.370 nan 0.000 0.438 60 V N 2.231 122.249 119.914 0.172 0.000 2.444 60 V HA 0.411 4.373 4.120 -0.263 0.000 0.294 60 V C -0.189 175.985 176.094 0.133 0.000 1.022 60 V CA -0.807 61.637 62.300 0.240 0.000 0.850 60 V CB 1.799 33.819 31.823 0.328 0.000 0.992 60 V HN 0.254 nan 8.190 nan 0.000 0.426 61 V N 6.315 126.286 119.914 0.096 0.000 2.495 61 V HA 0.711 4.673 4.120 -0.263 0.000 0.298 61 V C -0.557 175.494 176.094 -0.071 0.000 1.031 61 V CA -0.516 61.762 62.300 -0.037 0.000 0.871 61 V CB 1.406 33.225 31.823 -0.007 0.000 0.988 61 V HN 0.826 nan 8.190 nan 0.000 0.432 62 F N 1.103 120.906 119.950 -0.245 0.000 2.613 62 F HA 0.774 5.367 4.527 0.109 0.000 0.310 62 F C -0.650 175.097 175.800 -0.089 0.000 1.085 62 F CA -1.130 56.648 58.000 -0.370 0.000 0.945 62 F CB 1.752 40.210 39.000 -0.903 0.000 1.298 62 F HN 0.487 nan 8.300 nan 0.000 0.455 63 E N 3.151 123.472 120.200 0.201 0.000 2.166 63 E HA 0.453 4.645 4.350 -0.263 0.000 0.275 63 E C -0.960 175.824 176.600 0.307 0.000 0.941 63 E CA -0.849 55.667 56.400 0.193 0.000 0.784 63 E CB 1.363 31.140 29.700 0.128 0.000 1.115 63 E HN 0.833 nan 8.360 nan 0.000 0.399 64 L N 3.860 125.271 121.223 0.312 0.000 2.559 64 L HA 0.038 4.220 4.340 -0.263 0.000 0.282 64 L C 1.447 178.434 176.870 0.195 0.000 1.232 64 L CA 1.298 56.308 54.840 0.283 0.000 0.885 64 L CB 0.102 42.305 42.059 0.241 0.000 1.131 64 L HN 1.101 nan 8.230 nan 0.000 0.498 65 G N 2.568 111.466 108.800 0.163 0.000 2.184 65 G HA2 -0.249 3.553 3.960 -0.263 0.000 0.264 65 G HA3 -0.249 3.553 3.960 -0.263 0.000 0.264 65 G C -0.019 174.944 174.900 0.105 0.000 0.975 65 G CA 0.109 45.271 45.100 0.104 0.000 0.642 65 G HN 0.418 nan 8.290 nan 0.000 0.536 66 V N 2.054 122.063 119.914 0.158 0.000 2.417 66 V HA 0.505 4.467 4.120 -0.263 0.000 0.291 66 V C 0.099 176.331 176.094 0.229 0.000 1.024 66 V CA -0.472 61.924 62.300 0.159 0.000 0.861 66 V CB 1.662 33.581 31.823 0.160 0.000 0.985 66 V HN 0.450 nan 8.190 nan 0.000 0.436 67 D N 4.122 124.620 120.400 0.163 0.000 2.362 67 D HA 0.516 4.998 4.640 -0.263 0.000 0.242 67 D C -0.430 176.057 176.300 0.312 0.000 1.132 67 D CA -0.147 53.959 54.000 0.175 0.000 0.907 67 D CB 0.728 41.536 40.800 0.013 0.000 1.195 67 D HN 0.408 nan 8.370 nan 0.000 0.429 68 F N -2.178 117.828 119.950 0.095 0.000 2.685 68 F HA 0.797 5.212 4.527 -0.186 0.000 0.315 68 F C -1.536 174.355 175.800 0.152 0.000 1.126 68 F CA -1.797 56.287 58.000 0.139 0.000 0.950 68 F CB 1.016 40.138 39.000 0.204 0.000 1.360 68 F HN 0.499 nan 8.300 nan 0.000 0.469 69 A N 1.261 124.155 122.820 0.124 0.000 2.337 69 A HA 0.741 4.903 4.320 -0.263 0.000 0.329 69 A C -2.220 175.448 177.584 0.139 0.000 1.146 69 A CA -0.678 51.365 52.037 0.010 0.000 0.800 69 A CB 0.818 19.852 19.000 0.058 0.000 1.220 69 A HN 1.087 nan 8.150 nan 0.000 0.472 70 Y N 1.343 121.568 120.300 -0.125 0.000 2.457 70 Y HA 0.605 5.001 4.550 -0.256 0.000 0.343 70 Y C -0.493 175.349 175.900 -0.096 0.000 0.994 70 Y CA -0.460 57.614 58.100 -0.044 0.000 1.031 70 Y CB 2.101 40.508 38.460 -0.088 0.000 1.246 70 Y HN 0.585 nan 8.280 nan 0.000 0.449 71 S N 5.664 120.949 115.700 -0.692 0.000 2.501 71 S HA 0.607 4.919 4.470 -0.263 0.000 0.301 71 S C -0.620 173.491 174.600 -0.814 0.000 1.096 71 S CA -0.847 57.008 58.200 -0.574 0.000 1.063 71 S CB 1.038 64.043 63.200 -0.325 0.000 1.042 71 S HN 0.646 nan 8.310 nan 0.000 0.494 72 L N 1.839 122.772 121.223 -0.484 0.000 2.475 72 L HA 0.289 4.472 4.340 -0.263 0.000 0.253 72 L C 1.822 178.520 176.870 -0.286 0.000 1.198 72 L CA -0.533 54.100 54.840 -0.345 0.000 0.814 72 L CB 0.092 42.016 42.059 -0.226 0.000 1.134 72 L HN 0.866 nan 8.230 nan 0.000 0.478 73 A N 1.021 123.686 122.820 -0.258 0.000 1.986 73 A HA -0.215 3.948 4.320 -0.263 0.000 0.220 73 A C 1.580 179.025 177.584 -0.232 0.000 1.171 73 A CA 1.908 53.788 52.037 -0.261 0.000 0.640 73 A CB -0.629 18.063 19.000 -0.513 0.000 0.811 73 A HN 0.939 nan 8.150 nan 0.000 0.451 74 D N -2.253 118.000 120.400 -0.245 0.000 2.349 74 D HA 0.261 4.743 4.640 -0.263 0.000 0.224 74 D C 1.175 177.391 176.300 -0.140 0.000 1.029 74 D CA 1.051 54.944 54.000 -0.179 0.000 0.879 74 D CB -0.496 40.199 40.800 -0.175 0.000 0.906 74 D HN 0.809 nan 8.370 nan 0.000 0.528 75 G N -0.350 108.359 108.800 -0.151 0.000 2.217 75 G HA2 -0.268 3.534 3.960 -0.263 0.000 0.246 75 G HA3 -0.268 3.534 3.960 -0.263 0.000 0.246 75 G C 0.472 175.289 174.900 -0.137 0.000 0.990 75 G CA 0.235 45.258 45.100 -0.129 0.000 0.627 75 G HN 0.441 nan 8.290 nan 0.000 0.522 76 T N 2.205 116.667 114.554 -0.153 0.000 2.829 76 T HA 0.397 4.589 4.350 -0.263 0.000 0.293 76 T C 0.342 174.947 174.700 -0.157 0.000 0.970 76 T CA 0.604 62.617 62.100 -0.146 0.000 1.168 76 T CB 0.784 69.552 68.868 -0.166 0.000 0.911 76 T HN 0.469 nan 8.240 nan 0.000 0.535 77 E N 2.896 123.023 120.200 -0.123 0.000 2.249 77 E HA 0.526 4.719 4.350 -0.263 0.000 0.280 77 E C -0.297 176.245 176.600 -0.097 0.000 1.016 77 E CA -0.490 55.841 56.400 -0.115 0.000 0.830 77 E CB 0.992 30.642 29.700 -0.084 0.000 1.081 77 E HN 0.469 nan 8.360 nan 0.000 0.395 78 L N 1.421 122.586 121.223 -0.097 0.000 2.333 78 L HA 0.640 4.822 4.340 -0.263 0.000 0.263 78 L C -0.233 176.598 176.870 -0.064 0.000 1.014 78 L CA -0.971 53.823 54.840 -0.076 0.000 0.820 78 L CB 2.210 44.184 42.059 -0.142 0.000 1.352 78 L HN 0.602 nan 8.230 nan 0.000 0.421 79 T N -1.709 112.832 114.554 -0.021 0.000 2.912 79 T HA 0.897 5.089 4.350 -0.263 0.000 0.299 79 T C -0.358 174.321 174.700 -0.035 0.000 1.052 79 T CA -0.413 61.645 62.100 -0.070 0.000 0.996 79 T CB 2.424 71.254 68.868 -0.063 0.000 1.070 79 T HN 1.047 nan 8.240 nan 0.000 0.465 80 G N 0.822 109.485 108.800 -0.228 0.000 2.348 80 G HA2 0.663 4.465 3.960 -0.263 0.000 0.296 80 G HA3 0.663 4.465 3.960 -0.263 0.000 0.296 80 G C -0.953 173.610 174.900 -0.562 0.000 1.258 80 G CA -0.136 44.662 45.100 -0.503 0.000 0.868 80 G HN 1.580 nan 8.290 nan 0.000 0.488 81 T N -3.020 111.069 114.554 -0.775 0.000 2.900 81 T HA 0.659 4.851 4.350 -0.263 0.000 0.303 81 T C -1.743 172.636 174.700 -0.535 0.000 1.142 81 T CA -0.603 61.298 62.100 -0.333 0.000 1.007 81 T CB 2.101 70.883 68.868 -0.143 0.000 1.156 81 T HN 0.658 nan 8.240 nan 0.000 0.490 82 W N 1.414 122.597 121.300 -0.195 0.000 2.606 82 W HA 0.634 5.164 4.660 -0.217 0.000 0.332 82 W C 0.183 176.623 176.519 -0.133 0.000 1.052 82 W CA -0.400 56.789 57.345 -0.260 0.000 1.223 82 W CB 2.388 31.570 29.460 -0.462 0.000 1.383 82 W HN 1.072 nan 8.180 nan 0.000 0.524 83 T N 0.274 114.925 114.554 0.163 0.000 2.896 83 T HA 0.593 4.785 4.350 -0.263 0.000 0.297 83 T C -1.048 173.710 174.700 0.097 0.000 1.108 83 T CA -1.094 61.071 62.100 0.108 0.000 1.004 83 T CB 1.710 70.609 68.868 0.051 0.000 1.159 83 T HN 0.343 nan 8.240 nan 0.000 0.499 84 M N 2.024 121.679 119.600 0.092 0.000 2.108 84 M HA 0.558 4.880 4.480 -0.263 0.000 0.354 84 M C -0.787 175.562 176.300 0.082 0.000 1.229 84 M CA 0.034 55.390 55.300 0.093 0.000 1.081 84 M CB 0.380 33.056 32.600 0.126 0.000 1.606 84 M HN 0.691 nan 8.290 nan 0.000 0.467 85 E N 4.084 124.332 120.200 0.079 0.000 2.141 85 E HA 0.641 4.833 4.350 -0.263 0.000 0.259 85 E C 0.388 177.027 176.600 0.066 0.000 0.883 85 E CA 0.682 57.120 56.400 0.062 0.000 0.744 85 E CB 0.861 30.591 29.700 0.051 0.000 1.150 85 E HN 0.929 nan 8.360 nan 0.000 0.420 86 G N 4.088 112.923 108.800 0.059 0.000 2.561 86 G HA2 -0.391 3.411 3.960 -0.263 0.000 0.289 86 G HA3 -0.391 3.411 3.960 -0.263 0.000 0.289 86 G C 0.805 175.748 174.900 0.071 0.000 1.169 86 G CA 0.257 45.389 45.100 0.053 0.000 0.980 86 G HN 0.547 nan 8.290 nan 0.000 0.550 87 N N 1.670 120.411 118.700 0.068 0.000 2.280 87 N HA 0.098 4.680 4.740 -0.263 0.000 0.192 87 N C 0.541 176.149 175.510 0.163 0.000 1.109 87 N CA 0.657 53.755 53.050 0.079 0.000 0.855 87 N CB 0.199 38.700 38.487 0.024 0.000 0.974 87 N HN 0.547 nan 8.380 nan 0.000 0.482 88 K N 0.361 120.853 120.400 0.152 0.000 2.123 88 K HA 0.455 4.617 4.320 -0.263 0.000 0.248 88 K C -0.294 176.381 176.600 0.126 0.000 0.969 88 K CA -0.502 55.893 56.287 0.179 0.000 0.882 88 K CB 1.950 34.513 32.500 0.104 0.000 1.080 88 K HN -0.129 nan 8.250 nan 0.000 0.441 89 L N 1.994 123.228 121.223 0.019 0.000 2.282 89 L HA 0.384 4.567 4.340 -0.263 0.000 0.288 89 L C -0.890 176.095 176.870 0.192 0.000 1.033 89 L CA -1.022 53.785 54.840 -0.055 0.000 0.807 89 L CB 1.613 43.343 42.059 -0.549 0.000 1.209 89 L HN 0.272 nan 8.230 nan 0.000 0.423 90 V N 2.371 122.429 119.914 0.239 0.000 2.448 90 V HA 0.606 4.568 4.120 -0.263 0.000 0.295 90 V C 0.381 176.504 176.094 0.049 0.000 1.025 90 V CA -0.510 61.884 62.300 0.156 0.000 0.859 90 V CB 1.696 33.549 31.823 0.050 0.000 0.988 90 V HN 0.849 nan 8.190 nan 0.000 0.431 91 G N 3.746 112.386 108.800 -0.267 0.000 2.417 91 G HA2 0.628 4.430 3.960 -0.263 0.000 0.320 91 G HA3 0.628 4.430 3.960 -0.263 0.000 0.320 91 G C -0.745 173.694 174.900 -0.768 0.000 1.204 91 G CA -0.657 43.867 45.100 -0.959 0.000 0.923 91 G HN 0.641 nan 8.290 nan 0.000 0.466 92 K N 2.214 122.027 120.400 -0.979 0.000 2.367 92 K HA 0.494 4.656 4.320 -0.263 0.000 0.263 92 K C -1.251 174.773 176.600 -0.960 0.000 1.000 92 K CA -0.313 55.580 56.287 -0.656 0.000 0.891 92 K CB 1.457 33.723 32.500 -0.390 0.000 1.117 92 K HN 0.374 nan 8.250 nan 0.000 0.443 93 F N 1.075 120.877 119.950 -0.248 0.000 2.611 93 F HA 0.549 4.909 4.527 -0.279 0.000 0.324 93 F C -0.069 175.653 175.800 -0.131 0.000 1.061 93 F CA -1.033 56.825 58.000 -0.237 0.000 0.954 93 F CB 1.889 40.722 39.000 -0.278 0.000 1.301 93 F HN 0.114 nan 8.300 nan 0.000 0.482 94 K N 0.474 120.935 120.400 0.102 0.000 2.468 94 K HA 0.459 4.621 4.320 -0.263 0.000 0.252 94 K C -1.081 175.539 176.600 0.035 0.000 0.932 94 K CA -0.712 55.605 56.287 0.050 0.000 0.794 94 K CB 1.822 34.324 32.500 0.002 0.000 1.241 94 K HN 0.489 nan 8.250 nan 0.000 0.428 95 R N 2.356 122.876 120.500 0.034 0.000 2.347 95 R HA 0.096 4.279 4.340 -0.263 0.000 0.304 95 R C 0.660 176.954 176.300 -0.010 0.000 1.072 95 R CA -0.195 55.902 56.100 -0.005 0.000 0.980 95 R CB 0.693 30.999 30.300 0.010 0.000 0.986 95 R HN 0.392 nan 8.270 nan 0.000 0.448 96 V N 2.953 122.851 119.914 -0.027 0.000 2.809 96 V HA -0.217 3.745 4.120 -0.263 0.000 0.256 96 V C 1.660 177.742 176.094 -0.021 0.000 1.080 96 V CA 1.926 64.212 62.300 -0.023 0.000 1.102 96 V CB -0.607 31.198 31.823 -0.030 0.000 0.705 96 V HN 0.813 nan 8.190 nan 0.000 0.475 97 D N 1.672 122.057 120.400 -0.025 0.000 2.085 97 D HA -0.225 4.257 4.640 -0.263 0.000 0.199 97 D C 1.652 177.945 176.300 -0.012 0.000 0.981 97 D CA 2.043 56.029 54.000 -0.022 0.000 0.834 97 D CB -1.002 39.780 40.800 -0.030 0.000 0.992 97 D HN 0.677 nan 8.370 nan 0.000 0.457 98 N N -1.215 117.484 118.700 -0.002 0.000 2.280 98 N HA 0.085 4.667 4.740 -0.263 0.000 0.192 98 N C 1.371 176.887 175.510 0.010 0.000 1.109 98 N CA 0.430 53.484 53.050 0.007 0.000 0.855 98 N CB 0.382 38.880 38.487 0.018 0.000 0.974 98 N HN 0.331 nan 8.380 nan 0.000 0.482 99 G N 1.150 109.957 108.800 0.010 0.000 2.166 99 G HA2 -0.348 3.454 3.960 -0.263 0.000 0.260 99 G HA3 -0.348 3.454 3.960 -0.263 0.000 0.260 99 G C -0.176 174.735 174.900 0.018 0.000 0.986 99 G CA 0.459 45.564 45.100 0.008 0.000 0.683 99 G HN 0.444 nan 8.290 nan 0.000 0.527 100 K N 0.541 120.971 120.400 0.050 0.000 2.237 100 K HA 0.413 4.575 4.320 -0.263 0.000 0.270 100 K C 0.534 177.199 176.600 0.109 0.000 1.015 100 K CA -0.328 55.995 56.287 0.059 0.000 0.949 100 K CB 0.959 33.489 32.500 0.049 0.000 0.976 100 K HN 0.395 nan 8.250 nan 0.000 0.472 101 E N 3.164 123.403 120.200 0.065 0.000 2.301 101 E HA 0.221 4.414 4.350 -0.263 0.000 0.275 101 E C -1.382 175.336 176.600 0.196 0.000 1.030 101 E CA -0.486 55.967 56.400 0.088 0.000 0.852 101 E CB 0.807 30.520 29.700 0.022 0.000 1.060 101 E HN 0.394 nan 8.360 nan 0.000 0.401 102 L N 5.924 127.269 121.223 0.203 0.000 2.406 102 L HA 0.417 4.599 4.340 -0.263 0.000 0.272 102 L C -1.458 175.534 176.870 0.203 0.000 0.980 102 L CA -0.862 54.139 54.840 0.268 0.000 0.831 102 L CB 1.251 43.436 42.059 0.211 0.000 1.253 102 L HN 0.555 nan 8.230 nan 0.000 0.406 103 I N 3.936 124.620 120.570 0.189 0.000 2.460 103 I HA 0.707 4.719 4.170 -0.263 0.000 0.298 103 I C 0.211 176.428 176.117 0.166 0.000 0.989 103 I CA -0.468 60.902 61.300 0.116 0.000 1.173 103 I CB 1.627 39.675 38.000 0.081 0.000 1.338 103 I HN 0.695 nan 8.210 nan 0.000 0.456 104 A N 5.950 128.834 122.820 0.105 0.000 2.435 104 A HA 0.861 5.024 4.320 -0.263 0.000 0.304 104 A C -1.225 176.456 177.584 0.162 0.000 1.064 104 A CA -0.494 51.654 52.037 0.186 0.000 0.727 104 A CB 1.838 20.998 19.000 0.266 0.000 1.284 104 A HN 0.380 nan 8.150 nan 0.000 0.415 105 V N 1.595 121.612 119.914 0.172 0.000 2.709 105 V HA 0.592 4.554 4.120 -0.263 0.000 0.308 105 V C -0.250 175.896 176.094 0.088 0.000 1.062 105 V CA -0.644 61.754 62.300 0.163 0.000 0.901 105 V CB 1.969 33.832 31.823 0.067 0.000 1.003 105 V HN 0.926 nan 8.190 nan 0.000 0.425 106 R N 3.186 123.704 120.500 0.029 0.000 2.480 106 R HA 0.672 4.854 4.340 -0.263 0.000 0.306 106 R C -0.786 175.508 176.300 -0.009 0.000 0.958 106 R CA -0.554 55.460 56.100 -0.143 0.000 0.861 106 R CB 2.225 32.221 30.300 -0.508 0.000 1.171 106 R HN 0.974 nan 8.270 nan 0.000 0.445 107 E N 3.636 123.862 120.200 0.044 0.000 2.390 107 E HA 0.331 4.523 4.350 -0.263 0.000 0.277 107 E C -0.891 175.737 176.600 0.046 0.000 0.939 107 E CA -0.887 55.587 56.400 0.124 0.000 0.769 107 E CB 1.415 31.150 29.700 0.058 0.000 1.251 107 E HN 0.203 nan 8.360 nan 0.000 0.450 108 I N 1.864 122.429 120.570 -0.007 0.000 2.396 108 I HA 0.278 4.290 4.170 -0.263 0.000 0.292 108 I C -0.010 176.093 176.117 -0.023 0.000 0.999 108 I CA -0.517 60.742 61.300 -0.068 0.000 1.310 108 I CB 1.109 39.025 38.000 -0.138 0.000 1.404 108 I HN 0.621 nan 8.210 nan 0.000 0.496 109 S N 4.611 120.312 115.700 0.002 0.000 2.652 109 S HA 0.634 4.946 4.470 -0.263 0.000 0.252 109 S C 0.232 174.853 174.600 0.035 0.000 1.219 109 S CA 0.278 58.486 58.200 0.013 0.000 1.151 109 S CB 0.445 63.652 63.200 0.012 0.000 1.080 109 S HN 1.244 nan 8.310 nan 0.000 0.481 110 G N 5.179 113.997 108.800 0.030 0.000 2.557 110 G HA2 -0.344 3.459 3.960 -0.263 0.000 0.292 110 G HA3 -0.344 3.459 3.960 -0.263 0.000 0.292 110 G C 0.371 175.316 174.900 0.074 0.000 1.162 110 G CA 0.388 45.512 45.100 0.041 0.000 0.964 110 G HN 1.275 nan 8.290 nan 0.000 0.541 111 N N 0.847 119.608 118.700 0.101 0.000 2.238 111 N HA 0.320 4.902 4.740 -0.263 0.000 0.222 111 N C 0.084 175.767 175.510 0.290 0.000 1.133 111 N CA 0.022 53.169 53.050 0.162 0.000 0.854 111 N CB 0.777 39.322 38.487 0.097 0.000 1.041 111 N HN 0.659 nan 8.380 nan 0.000 0.510 112 E N 1.004 121.340 120.200 0.227 0.000 2.212 112 E HA 0.335 4.527 4.350 -0.263 0.000 0.270 112 E C -1.345 175.313 176.600 0.096 0.000 0.956 112 E CA -1.050 55.500 56.400 0.250 0.000 0.825 112 E CB 2.525 32.307 29.700 0.136 0.000 1.167 112 E HN 0.092 nan 8.360 nan 0.000 0.400 113 L N 3.267 124.453 121.223 -0.060 0.000 2.272 113 L HA 0.454 4.636 4.340 -0.263 0.000 0.289 113 L C -1.319 175.509 176.870 -0.070 0.000 1.032 113 L CA -0.050 54.558 54.840 -0.387 0.000 0.810 113 L CB 0.616 41.981 42.059 -1.158 0.000 1.205 113 L HN 0.447 nan 8.230 nan 0.000 0.422 114 I N 5.031 125.558 120.570 -0.072 0.000 2.354 114 I HA 0.368 4.380 4.170 -0.263 0.000 0.292 114 I C -0.352 175.719 176.117 -0.077 0.000 0.989 114 I CA -0.485 60.797 61.300 -0.031 0.000 1.188 114 I CB 1.449 39.427 38.000 -0.037 0.000 1.342 114 I HN 0.580 nan 8.210 nan 0.000 0.457 115 Q N 5.065 124.813 119.800 -0.086 0.000 2.348 115 Q HA 0.436 4.619 4.340 -0.263 0.000 0.265 115 Q C -0.926 174.823 176.000 -0.419 0.000 0.998 115 Q CA -0.472 55.209 55.803 -0.204 0.000 0.831 115 Q CB 2.443 31.082 28.738 -0.166 0.000 1.251 115 Q HN 0.565 nan 8.270 nan 0.000 0.456 116 T N 2.399 116.750 114.554 -0.337 0.000 2.855 116 T HA 0.596 4.788 4.350 -0.263 0.000 0.281 116 T C -1.117 173.384 174.700 -0.333 0.000 1.007 116 T CA -0.417 61.469 62.100 -0.356 0.000 1.009 116 T CB 0.544 69.333 68.868 -0.133 0.000 0.983 116 T HN 0.253 nan 8.240 nan 0.000 0.455 117 Y N 0.617 120.844 120.300 -0.121 0.000 2.536 117 Y HA 0.674 5.061 4.550 -0.270 0.000 0.347 117 Y C 0.563 176.470 175.900 0.012 0.000 1.000 117 Y CA -1.274 56.753 58.100 -0.121 0.000 1.051 117 Y CB 1.820 40.017 38.460 -0.437 0.000 1.259 117 Y HN 0.692 nan 8.280 nan 0.000 0.468 118 T N -0.999 113.763 114.554 0.347 0.000 2.912 118 T HA 0.681 4.873 4.350 -0.263 0.000 0.299 118 T C -1.902 173.107 174.700 0.514 0.000 1.052 118 T CA -0.861 61.464 62.100 0.376 0.000 0.996 118 T CB 1.878 70.871 68.868 0.207 0.000 1.070 118 T HN 0.645 nan 8.240 nan 0.000 0.465 119 Y N 1.376 121.872 120.300 0.326 0.000 2.348 119 Y HA 0.386 4.779 4.550 -0.262 0.000 0.321 119 Y C -0.238 175.685 175.900 0.038 0.000 1.163 119 Y CA -0.682 57.507 58.100 0.148 0.000 1.070 119 Y CB 1.303 39.787 38.460 0.040 0.000 1.250 119 Y HN 0.891 nan 8.280 nan 0.000 0.425 120 E N 4.302 124.212 120.200 -0.484 0.000 2.328 120 E HA -0.245 3.947 4.350 -0.263 0.000 0.233 120 E C 1.032 177.532 176.600 -0.167 0.000 1.219 120 E CA 1.734 57.878 56.400 -0.428 0.000 0.717 120 E CB -1.411 27.898 29.700 -0.652 0.000 1.210 120 E HN 1.497 nan 8.360 nan 0.000 0.381 121 G N -2.202 106.562 108.800 -0.060 0.000 2.176 121 G HA2 -0.327 3.475 3.960 -0.263 0.000 0.253 121 G HA3 -0.327 3.475 3.960 -0.263 0.000 0.253 121 G C 0.262 175.195 174.900 0.055 0.000 0.979 121 G CA 0.192 45.290 45.100 -0.002 0.000 0.641 121 G HN 0.365 nan 8.290 nan 0.000 0.530 122 V N 0.469 120.454 119.914 0.119 0.000 2.680 122 V HA 0.711 4.673 4.120 -0.263 0.000 0.309 122 V C 0.114 176.400 176.094 0.321 0.000 1.052 122 V CA -0.775 61.643 62.300 0.196 0.000 0.908 122 V CB 2.017 33.967 31.823 0.212 0.000 1.001 122 V HN 0.390 nan 8.190 nan 0.000 0.431 123 E N 2.351 122.705 120.200 0.256 0.000 2.207 123 E HA 0.820 5.012 4.350 -0.263 0.000 0.270 123 E C -0.943 175.778 176.600 0.202 0.000 0.927 123 E CA -0.586 55.945 56.400 0.219 0.000 0.799 123 E CB 2.170 31.940 29.700 0.116 0.000 1.172 123 E HN 0.898 nan 8.360 nan 0.000 0.404 124 A N 3.433 126.301 122.820 0.079 0.000 2.587 124 A HA 0.666 4.828 4.320 -0.263 0.000 0.293 124 A C -1.422 176.060 177.584 -0.170 0.000 1.087 124 A CA -0.828 51.219 52.037 0.016 0.000 0.692 124 A CB 1.686 20.701 19.000 0.025 0.000 1.291 124 A HN 0.549 nan 8.150 nan 0.000 0.407 125 K N 0.798 121.090 120.400 -0.181 0.000 2.477 125 K HA 0.628 4.790 4.320 -0.263 0.000 0.255 125 K C -1.230 175.167 176.600 -0.338 0.000 0.952 125 K CA -0.803 55.305 56.287 -0.299 0.000 0.826 125 K CB 2.853 35.246 32.500 -0.178 0.000 1.331 125 K HN 0.685 nan 8.250 nan 0.000 0.437 126 R N 2.079 122.341 120.500 -0.397 0.000 2.476 126 R HA 0.479 4.661 4.340 -0.263 0.000 0.305 126 R C -0.612 175.521 176.300 -0.279 0.000 0.965 126 R CA -0.650 55.203 56.100 -0.412 0.000 0.867 126 R CB 1.183 31.209 30.300 -0.457 0.000 1.176 126 R HN 0.513 nan 8.270 nan 0.000 0.447 127 I N 3.723 124.105 120.570 -0.314 0.000 2.354 127 I HA 0.386 4.398 4.170 -0.263 0.000 0.292 127 I C -0.645 175.341 176.117 -0.220 0.000 0.989 127 I CA -0.619 60.602 61.300 -0.131 0.000 1.188 127 I CB 0.957 38.908 38.000 -0.081 0.000 1.342 127 I HN 0.312 nan 8.210 nan 0.000 0.457 128 F N 4.610 124.557 119.950 -0.005 0.000 2.507 128 F HA 0.554 4.937 4.527 -0.240 0.000 0.327 128 F C 0.247 176.188 175.800 0.234 0.000 1.068 128 F CA -0.855 57.212 58.000 0.112 0.000 0.965 128 F CB 1.332 40.428 39.000 0.160 0.000 1.192 128 F HN 0.217 nan 8.300 nan 0.000 0.476 129 K N 1.197 121.843 120.400 0.410 0.000 2.156 129 K HA 0.362 4.525 4.320 -0.263 0.000 0.254 129 K C -0.602 176.184 176.600 0.310 0.000 0.950 129 K CA -1.059 55.420 56.287 0.321 0.000 0.849 129 K CB 1.921 34.513 32.500 0.154 0.000 1.100 129 K HN 0.499 nan 8.250 nan 0.000 0.434 130 K N 1.956 122.424 120.400 0.113 0.000 2.270 130 K HA 0.017 4.179 4.320 -0.263 0.000 0.276 130 K C -0.013 176.478 176.600 -0.183 0.000 1.023 130 K CA -0.039 56.046 56.287 -0.337 0.000 0.955 130 K CB 0.897 33.036 32.500 -0.601 0.000 0.975 130 K HN 0.462 nan 8.250 nan 0.000 0.471 131 E N 0.000 120.071 120.200 -0.215 0.000 2.725 131 E HA 0.000 4.192 4.350 -0.263 0.000 0.291 131 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 131 E CB 0.000 29.634 29.700 -0.110 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440