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 1mt6_1_A DATA FIRST_RESID 58 DATA SEQUENCE TLEGYYVDDA LQGQGVYTYE DGGVLQGTYV DGELNGPAQE YDTDGRLIFK DATA SEQUENCE GQYKDNIRHG VCWIYYPDGG SLVGEVNEDG EMTGEKIAYV YPDERTALYG DATA SEQUENCE KFIDGEMIEG KLATLMSTEE GRPHFELMPG NSVYHFDKST SSCISTNALL DATA SEQUENCE PDPYESERVY VAESLISSAG EGLFSKVAVG PNTVMSFYNG VRITHQEVDS DATA SEQUENCE RDWALNGNTL SLDEETVIDV PEPYNHVSKY CASLGHKANH SFTPNCIYDM DATA SEQUENCE FVHPRFGPIK CIRTLRAVEA DEELTVAYGY 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 58 T HA 0.000 nan 4.350 nan 0.000 0.228 58 T C 0.000 174.616 174.700 -0.140 0.000 1.109 58 T CA 0.000 62.000 62.100 -0.166 0.000 1.349 58 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 59 L N 2.582 123.757 121.223 -0.080 0.000 2.614 59 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 59 L C 0.358 177.181 176.870 -0.079 0.000 0.940 59 L CA -0.426 54.387 54.840 -0.045 0.000 0.903 59 L CB 2.036 44.072 42.059 -0.037 0.000 1.306 59 L HN 0.997 nan 8.230 nan 0.000 0.410 60 E N 0.995 121.116 120.200 -0.132 0.000 2.541 60 E HA 0.345 4.695 4.350 -0.000 0.000 0.219 60 E C 1.051 177.387 176.600 -0.440 0.000 0.922 60 E CA 0.683 56.905 56.400 -0.297 0.000 1.095 60 E CB 2.182 31.636 29.700 -0.410 0.000 1.112 60 E HN 0.929 nan 8.360 nan 0.000 0.516 61 G N 0.545 109.185 108.800 -0.267 0.000 2.273 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.162 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.162 61 G C 0.222 175.433 174.900 0.518 0.000 1.006 61 G CA -0.070 45.037 45.100 0.011 0.000 0.704 61 G HN 0.109 nan 8.290 nan 0.000 0.487 62 Y N -0.977 119.353 120.300 0.051 0.000 3.127 62 Y HA 0.593 5.143 4.550 -0.000 0.000 0.196 62 Y C 0.687 176.613 175.900 0.043 0.000 0.920 62 Y CA -0.405 57.688 58.100 -0.012 0.000 1.664 62 Y CB -0.242 38.225 38.460 0.012 0.000 1.399 62 Y HN 0.772 nan 8.280 nan 0.000 0.435 63 Y N -0.921 119.407 120.300 0.047 0.000 2.471 63 Y HA 0.311 4.861 4.550 -0.000 0.000 0.346 63 Y C -2.723 173.222 175.900 0.074 0.000 1.406 63 Y CA -1.364 56.736 58.100 -0.001 0.000 1.911 63 Y CB -0.693 37.739 38.460 -0.046 0.000 1.294 63 Y HN 0.021 nan 8.280 nan 0.000 0.556 64 V N 4.313 124.261 119.914 0.057 0.000 2.971 64 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 64 V C -1.311 174.654 176.094 -0.215 0.000 1.130 64 V CA -0.804 61.541 62.300 0.075 0.000 0.964 64 V CB 2.090 33.939 31.823 0.043 0.000 1.029 64 V HN 0.708 nan 8.190 nan 0.000 0.427 65 D N 2.835 123.162 120.400 -0.122 0.000 2.464 65 D HA 0.649 5.289 4.640 -0.000 0.000 0.243 65 D C -0.648 175.570 176.300 -0.138 0.000 1.104 65 D CA 0.550 54.453 54.000 -0.162 0.000 0.883 65 D CB 0.384 41.148 40.800 -0.060 0.000 1.050 65 D HN 0.792 nan 8.370 nan 0.000 0.524 66 D N 1.103 121.414 120.400 -0.148 0.000 5.265 66 D HA -0.079 4.560 4.640 -0.000 0.000 0.332 66 D C 0.009 176.234 176.300 -0.124 0.000 1.442 66 D CA -0.063 53.866 54.000 -0.118 0.000 1.249 66 D CB -0.135 40.606 40.800 -0.097 0.000 1.658 66 D HN 0.311 nan 8.370 nan 0.000 0.634 67 A N 0.344 123.109 122.820 -0.092 0.000 1.994 67 A HA 0.098 4.417 4.320 -0.000 0.000 0.202 67 A C 2.122 179.657 177.584 -0.083 0.000 1.286 67 A CA 2.431 54.422 52.037 -0.077 0.000 0.653 67 A CB -0.924 18.044 19.000 -0.053 0.000 0.926 67 A HN 0.374 nan 8.150 nan 0.000 0.494 68 L N -1.410 119.776 121.223 -0.062 0.000 2.071 68 L HA 0.129 4.469 4.340 -0.000 0.000 0.201 68 L C 1.402 178.241 176.870 -0.052 0.000 1.076 68 L CA 1.410 56.220 54.840 -0.049 0.000 0.755 68 L CB -0.769 41.276 42.059 -0.025 0.000 0.915 68 L HN 0.765 nan 8.230 nan 0.000 0.445 69 Q N -2.131 117.648 119.800 -0.034 0.000 2.573 69 Q HA 0.657 4.997 4.340 -0.000 0.000 0.388 69 Q C 0.209 176.228 176.000 0.031 0.000 0.613 69 Q CA -0.399 55.410 55.803 0.009 0.000 0.962 69 Q CB -0.136 28.650 28.738 0.080 0.000 1.032 69 Q HN 0.188 nan 8.270 nan 0.000 0.466 70 G N 0.333 109.192 108.800 0.097 0.000 2.601 70 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.224 70 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.224 70 G C -1.159 173.831 174.900 0.150 0.000 1.171 70 G CA 0.003 45.157 45.100 0.089 0.000 1.009 70 G HN 0.738 nan 8.290 nan 0.000 0.589 71 Q N 0.846 120.718 119.800 0.121 0.000 2.454 71 Q HA 0.577 4.917 4.340 -0.000 0.000 0.255 71 Q C 0.187 176.277 176.000 0.149 0.000 1.034 71 Q CA 0.298 56.200 55.803 0.165 0.000 0.736 71 Q CB 0.601 29.411 28.738 0.120 0.000 1.210 71 Q HN 1.233 nan 8.270 nan 0.000 0.500 72 G N 0.810 109.735 108.800 0.208 0.000 2.685 72 G HA2 0.619 4.579 3.960 -0.000 0.000 0.298 72 G HA3 0.619 4.579 3.960 -0.000 0.000 0.298 72 G C -1.252 173.785 174.900 0.228 0.000 1.277 72 G CA -0.519 44.649 45.100 0.112 0.000 0.986 72 G HN 0.595 nan 8.290 nan 0.000 0.487 73 V N -0.715 119.326 119.914 0.212 0.000 2.495 73 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 73 V C -1.237 175.102 176.094 0.409 0.000 1.031 73 V CA -1.058 61.419 62.300 0.295 0.000 0.871 73 V CB 0.983 32.967 31.823 0.269 0.000 0.988 73 V HN 0.758 nan 8.190 nan 0.000 0.432 74 Y N 3.900 124.304 120.300 0.174 0.000 2.457 74 Y HA 0.827 5.376 4.550 -0.000 0.000 0.333 74 Y C 0.056 175.912 175.900 -0.073 0.000 1.119 74 Y CA -0.322 57.842 58.100 0.106 0.000 1.143 74 Y CB 2.330 40.763 38.460 -0.046 0.000 1.230 74 Y HN 0.848 nan 8.280 nan 0.000 0.469 75 T N 4.966 119.057 114.554 -0.772 0.000 2.916 75 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 75 T C -1.495 172.650 174.700 -0.925 0.000 1.031 75 T CA -0.488 61.152 62.100 -0.766 0.000 0.993 75 T CB 0.483 68.767 68.868 -0.972 0.000 1.045 75 T HN 0.447 nan 8.240 nan 0.000 0.454 76 Y N 0.927 120.872 120.300 -0.591 0.000 2.392 76 Y HA 0.308 4.858 4.550 -0.000 0.000 0.323 76 Y C 1.966 177.690 175.900 -0.293 0.000 1.291 76 Y CA -0.999 56.827 58.100 -0.457 0.000 1.345 76 Y CB 0.499 38.807 38.460 -0.255 0.000 1.320 76 Y HN 0.764 nan 8.280 nan 0.000 0.518 77 E N 0.503 120.614 120.200 -0.149 0.000 2.393 77 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 77 E C 0.079 176.652 176.600 -0.045 0.000 1.025 77 E CA 1.493 57.839 56.400 -0.090 0.000 0.856 77 E CB -0.127 29.471 29.700 -0.170 0.000 0.771 77 E HN 0.767 nan 8.360 nan 0.000 0.526 78 D N -2.103 118.272 120.400 -0.042 0.000 2.538 78 D HA 0.151 4.791 4.640 -0.000 0.000 0.231 78 D C 1.051 177.327 176.300 -0.040 0.000 1.229 78 D CA 0.412 54.385 54.000 -0.045 0.000 0.828 78 D CB 0.441 41.198 40.800 -0.070 0.000 1.035 78 D HN 0.194 nan 8.370 nan 0.000 0.495 79 G N -0.567 108.206 108.800 -0.044 0.000 2.336 79 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.233 79 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.233 79 G C 0.748 175.631 174.900 -0.029 0.000 1.053 79 G CA -0.123 44.947 45.100 -0.050 0.000 0.625 79 G HN 0.834 nan 8.290 nan 0.000 0.511 80 G N 0.494 109.302 108.800 0.015 0.000 2.361 80 G HA2 0.606 4.566 3.960 -0.000 0.000 0.260 80 G HA3 0.606 4.566 3.960 -0.000 0.000 0.260 80 G C 0.465 175.487 174.900 0.203 0.000 1.261 80 G CA 0.480 45.632 45.100 0.086 0.000 0.897 80 G HN 1.005 nan 8.290 nan 0.000 0.499 81 V N 2.800 122.816 119.914 0.171 0.000 3.441 81 V HA 0.587 4.707 4.120 -0.000 0.000 0.300 81 V C 0.527 176.816 176.094 0.326 0.000 1.062 81 V CA -0.749 61.652 62.300 0.169 0.000 1.064 81 V CB 1.559 33.469 31.823 0.145 0.000 1.197 81 V HN 0.672 nan 8.190 nan 0.000 0.451 82 L N 1.117 122.522 121.223 0.303 0.000 2.973 82 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 82 L C -1.307 175.726 176.870 0.271 0.000 0.947 82 L CA -0.276 54.745 54.840 0.302 0.000 1.064 82 L CB 1.598 43.835 42.059 0.297 0.000 1.534 82 L HN 0.750 nan 8.230 nan 0.000 0.504 83 Q N 3.243 123.204 119.800 0.268 0.000 2.360 83 Q HA 0.595 4.935 4.340 -0.000 0.000 0.254 83 Q C 0.134 176.258 176.000 0.206 0.000 0.975 83 Q CA -0.224 55.730 55.803 0.251 0.000 0.912 83 Q CB 2.086 30.982 28.738 0.264 0.000 1.212 83 Q HN 0.697 nan 8.270 nan 0.000 0.452 84 G N 0.904 109.827 108.800 0.206 0.000 2.568 84 G HA2 0.618 4.578 3.960 -0.000 0.000 0.313 84 G HA3 0.618 4.578 3.960 -0.000 0.000 0.313 84 G C -0.768 174.206 174.900 0.125 0.000 1.227 84 G CA -0.633 44.501 45.100 0.057 0.000 0.979 84 G HN 0.466 nan 8.290 nan 0.000 0.486 85 T N -1.715 112.846 114.554 0.012 0.000 2.797 85 T HA 0.650 5.000 4.350 -0.000 0.000 0.279 85 T C -1.092 173.586 174.700 -0.038 0.000 0.991 85 T CA -0.556 61.603 62.100 0.098 0.000 0.979 85 T CB 1.110 70.032 68.868 0.091 0.000 0.943 85 T HN 0.350 nan 8.240 nan 0.000 0.444 86 Y N 1.341 121.645 120.300 0.006 0.000 2.446 86 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 86 Y C -0.196 175.700 175.900 -0.007 0.000 1.055 86 Y CA -1.150 56.941 58.100 -0.015 0.000 1.101 86 Y CB 2.300 40.742 38.460 -0.031 0.000 1.221 86 Y HN 0.516 nan 8.280 nan 0.000 0.460 87 V N 3.058 123.043 119.914 0.118 0.000 2.439 87 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 87 V C -0.995 175.136 176.094 0.061 0.000 1.008 87 V CA -1.037 61.306 62.300 0.072 0.000 0.846 87 V CB 1.020 32.864 31.823 0.035 0.000 1.031 87 V HN 0.954 nan 8.190 nan 0.000 0.441 88 D N 3.753 124.190 120.400 0.061 0.000 2.988 88 D HA -0.155 4.485 4.640 -0.000 0.000 0.221 88 D C 1.354 177.687 176.300 0.054 0.000 1.122 88 D CA 1.818 55.842 54.000 0.040 0.000 0.821 88 D CB -1.230 39.584 40.800 0.023 0.000 1.098 88 D HN 1.376 nan 8.370 nan 0.000 0.433 89 G N -0.565 108.296 108.800 0.102 0.000 2.184 89 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.264 89 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.264 89 G C 0.189 175.210 174.900 0.202 0.000 0.975 89 G CA 0.904 46.087 45.100 0.137 0.000 0.642 89 G HN 0.502 nan 8.290 nan 0.000 0.536 90 E N -0.693 119.576 120.200 0.113 0.000 2.222 90 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 90 E C 0.028 176.555 176.600 -0.123 0.000 0.963 90 E CA -0.950 55.451 56.400 0.002 0.000 0.837 90 E CB 1.458 31.147 29.700 -0.018 0.000 1.183 90 E HN 0.191 nan 8.360 nan 0.000 0.403 91 L N 2.514 123.529 121.223 -0.345 0.000 2.290 91 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 91 L C -0.306 176.453 176.870 -0.184 0.000 1.078 91 L CA -0.082 54.425 54.840 -0.555 0.000 0.815 91 L CB 0.302 41.828 42.059 -0.889 0.000 1.162 91 L HN 0.309 nan 8.230 nan 0.000 0.435 92 N N 3.379 122.008 118.700 -0.118 0.000 2.599 92 N HA 0.551 5.291 4.740 -0.000 0.000 0.283 92 N C -0.326 175.199 175.510 0.025 0.000 1.160 92 N CA -0.048 52.998 53.050 -0.007 0.000 0.869 92 N CB 2.212 40.691 38.487 -0.014 0.000 1.448 92 N HN 0.821 nan 8.380 nan 0.000 0.535 93 G N 2.395 111.246 108.800 0.084 0.000 2.373 93 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.634 93 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.634 93 G C -3.262 171.730 174.900 0.152 0.000 1.267 93 G CA -1.134 44.027 45.100 0.102 0.000 1.008 93 G HN 0.277 nan 8.290 nan 0.000 0.497 94 P HA 0.403 nan 4.420 nan 0.000 0.258 94 P C 0.012 177.439 177.300 0.211 0.000 1.172 94 P CA 1.419 64.621 63.100 0.171 0.000 0.762 94 P CB 0.732 32.509 31.700 0.129 0.000 0.764 95 A N 4.049 127.058 122.820 0.315 0.000 2.469 95 A HA 0.741 5.061 4.320 -0.000 0.000 0.299 95 A C -1.138 176.707 177.584 0.435 0.000 1.098 95 A CA -0.460 51.792 52.037 0.357 0.000 0.737 95 A CB 1.564 20.826 19.000 0.437 0.000 1.312 95 A HN 0.465 nan 8.150 nan 0.000 0.414 96 Q N 0.245 120.252 119.800 0.345 0.000 2.281 96 Q HA 0.442 4.782 4.340 -0.000 0.000 0.263 96 Q C -1.263 174.841 176.000 0.174 0.000 0.989 96 Q CA -0.287 55.660 55.803 0.240 0.000 0.852 96 Q CB 2.631 31.399 28.738 0.051 0.000 1.337 96 Q HN 0.812 nan 8.270 nan 0.000 0.418 97 E N 2.100 122.403 120.200 0.172 0.000 2.227 97 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 97 E C -1.371 175.182 176.600 -0.078 0.000 0.907 97 E CA -0.461 56.020 56.400 0.135 0.000 0.786 97 E CB 1.152 30.977 29.700 0.208 0.000 1.191 97 E HN 0.497 nan 8.360 nan 0.000 0.411 98 Y N 0.911 121.307 120.300 0.160 0.000 2.587 98 Y HA 0.268 4.818 4.550 -0.000 0.000 0.337 98 Y C 0.219 176.162 175.900 0.073 0.000 1.065 98 Y CA -0.912 57.246 58.100 0.098 0.000 1.126 98 Y CB 1.317 39.814 38.460 0.061 0.000 1.279 98 Y HN 0.508 nan 8.280 nan 0.000 0.489 99 D N 0.065 120.614 120.400 0.249 0.000 2.339 99 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 99 D C 1.214 177.565 176.300 0.085 0.000 1.115 99 D CA 0.292 54.366 54.000 0.123 0.000 0.917 99 D CB 1.442 42.299 40.800 0.096 0.000 1.192 99 D HN 0.733 nan 8.370 nan 0.000 0.428 100 T N -0.771 113.802 114.554 0.031 0.000 2.946 100 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 100 T C 0.527 175.233 174.700 0.009 0.000 1.129 100 T CA 1.129 63.233 62.100 0.007 0.000 1.103 100 T CB 0.016 68.875 68.868 -0.015 0.000 0.839 100 T HN 0.303 nan 8.240 nan 0.000 0.544 101 D N 0.377 120.793 120.400 0.026 0.000 2.462 101 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 101 D C 1.486 177.795 176.300 0.015 0.000 1.173 101 D CA 0.503 54.514 54.000 0.017 0.000 0.831 101 D CB 0.283 41.097 40.800 0.024 0.000 1.001 101 D HN 0.577 nan 8.370 nan 0.000 0.499 102 G N 1.602 110.412 108.800 0.017 0.000 2.176 102 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 102 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 102 G C 0.461 175.417 174.900 0.093 0.000 0.979 102 G CA -0.444 44.642 45.100 -0.024 0.000 0.641 102 G HN 0.276 nan 8.290 nan 0.000 0.530 103 R N 0.405 120.998 120.500 0.154 0.000 2.202 103 R HA 0.431 4.771 4.340 -0.000 0.000 0.334 103 R C 0.673 177.111 176.300 0.230 0.000 1.036 103 R CA -0.710 55.491 56.100 0.169 0.000 0.878 103 R CB 0.385 30.738 30.300 0.089 0.000 1.067 103 R HN 0.286 nan 8.270 nan 0.000 0.457 104 L N 6.840 128.147 121.223 0.140 0.000 2.615 104 L HA -0.037 4.302 4.340 -0.000 0.000 0.271 104 L C 1.179 177.992 176.870 -0.094 0.000 1.183 104 L CA 0.660 55.359 54.840 -0.234 0.000 0.933 104 L CB 0.370 42.170 42.059 -0.432 0.000 1.199 104 L HN 0.755 nan 8.230 nan 0.000 0.487 105 I N 1.835 122.425 120.570 0.034 0.000 4.154 105 I HA 0.339 4.509 4.170 -0.000 0.000 0.334 105 I C -0.292 175.996 176.117 0.285 0.000 1.371 105 I CA -0.241 61.171 61.300 0.187 0.000 1.110 105 I CB 0.705 38.784 38.000 0.131 0.000 1.085 105 I HN 0.346 nan 8.210 nan 0.000 0.398 106 F N 2.122 122.143 119.950 0.117 0.000 2.654 106 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 106 F C -1.602 174.253 175.800 0.091 0.000 1.116 106 F CA -0.798 57.251 58.000 0.082 0.000 1.017 106 F CB 1.393 40.418 39.000 0.042 0.000 1.285 106 F HN -0.052 nan 8.300 nan 0.000 0.448 107 K N 4.673 124.541 120.400 -0.887 0.000 2.525 107 K HA 0.768 5.088 4.320 -0.000 0.000 0.254 107 K C -0.696 175.520 176.600 -0.638 0.000 0.934 107 K CA -0.123 55.913 56.287 -0.419 0.000 0.802 107 K CB 2.066 34.500 32.500 -0.111 0.000 1.295 107 K HN 1.186 nan 8.250 nan 0.000 0.433 108 G N 1.918 110.613 108.800 -0.175 0.000 2.553 108 G HA2 0.096 4.056 3.960 -0.000 0.000 0.106 108 G HA3 0.096 4.056 3.960 -0.000 0.000 0.106 108 G C -1.983 173.053 174.900 0.227 0.000 1.126 108 G CA -0.220 44.855 45.100 -0.042 0.000 1.075 108 G HN 0.673 nan 8.290 nan 0.000 0.472 109 Q N -0.623 119.315 119.800 0.230 0.000 2.575 109 Q HA 0.658 4.998 4.340 -0.000 0.000 0.290 109 Q C -2.100 173.896 176.000 -0.006 0.000 0.963 109 Q CA -0.857 55.063 55.803 0.195 0.000 0.783 109 Q CB 1.792 30.630 28.738 0.167 0.000 1.467 109 Q HN 0.685 nan 8.270 nan 0.000 0.402 110 Y N 0.086 120.446 120.300 0.101 0.000 2.598 110 Y HA 0.700 5.250 4.550 -0.000 0.000 0.340 110 Y C -0.342 175.552 175.900 -0.009 0.000 1.038 110 Y CA -0.670 57.447 58.100 0.028 0.000 1.100 110 Y CB 2.589 40.998 38.460 -0.084 0.000 1.281 110 Y HN 0.738 nan 8.280 nan 0.000 0.488 111 K N 1.463 121.942 120.400 0.131 0.000 2.616 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.255 111 K C -1.755 174.840 176.600 -0.008 0.000 0.995 111 K CA -0.470 55.793 56.287 -0.040 0.000 0.860 111 K CB 0.801 33.106 32.500 -0.325 0.000 1.264 111 K HN 0.650 nan 8.250 nan 0.000 0.451 112 D N 3.996 124.387 120.400 -0.015 0.000 2.689 112 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 112 D C -0.616 175.691 176.300 0.013 0.000 1.148 112 D CA 1.319 55.311 54.000 -0.013 0.000 0.656 112 D CB -0.855 39.931 40.800 -0.023 0.000 1.050 112 D HN 0.902 nan 8.370 nan 0.000 0.426 113 N N -1.271 117.441 118.700 0.020 0.000 2.708 113 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 113 N C -0.139 175.495 175.510 0.206 0.000 1.123 113 N CA 1.112 54.176 53.050 0.023 0.000 0.739 113 N CB -0.674 37.774 38.487 -0.066 0.000 1.113 113 N HN 0.603 nan 8.380 nan 0.000 0.561 114 I N 0.566 121.285 120.570 0.248 0.000 2.569 114 I HA 0.255 4.425 4.170 -0.000 0.000 0.296 114 I C 0.916 177.044 176.117 0.019 0.000 1.028 114 I CA -0.732 60.660 61.300 0.154 0.000 1.082 114 I CB 2.058 40.096 38.000 0.064 0.000 1.264 114 I HN -0.203 nan 8.210 nan 0.000 0.429 115 R N 2.714 123.064 120.500 -0.251 0.000 2.585 115 R HA 0.133 4.472 4.340 -0.000 0.000 0.275 115 R C -0.705 175.515 176.300 -0.134 0.000 1.018 115 R CA 0.339 56.118 56.100 -0.534 0.000 1.072 115 R CB 0.216 30.288 30.300 -0.379 0.000 0.953 115 R HN 0.475 nan 8.270 nan 0.000 0.419 116 H N 0.369 119.307 119.070 -0.220 0.000 2.895 116 H HA 0.480 5.035 4.556 -0.000 0.000 0.373 116 H C 0.305 175.588 175.328 -0.074 0.000 1.174 116 H CA 0.644 56.630 56.048 -0.102 0.000 1.144 116 H CB 1.705 31.432 29.762 -0.058 0.000 1.793 116 H HN 0.725 nan 8.280 nan 0.000 0.551 117 G N 0.900 109.263 108.800 -0.728 0.000 2.562 117 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.250 117 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.250 117 G C -1.063 173.683 174.900 -0.257 0.000 1.269 117 G CA -0.265 44.571 45.100 -0.440 0.000 0.919 117 G HN 0.774 nan 8.290 nan 0.000 0.574 118 V N 0.480 120.278 119.914 -0.192 0.000 2.385 118 V HA 0.479 4.599 4.120 -0.000 0.000 0.269 118 V C 0.608 176.556 176.094 -0.244 0.000 1.043 118 V CA -0.126 62.040 62.300 -0.223 0.000 0.906 118 V CB 0.379 32.098 31.823 -0.173 0.000 0.995 118 V HN 0.914 nan 8.190 nan 0.000 0.467 119 C N 4.302 123.389 119.300 -0.355 0.000 2.561 119 C HA 0.610 5.070 4.460 -0.000 0.000 0.319 119 C C -0.604 174.012 174.990 -0.624 0.000 1.198 119 C CA -1.244 57.532 59.018 -0.404 0.000 1.665 119 C CB 1.439 29.021 27.740 -0.262 0.000 2.258 119 C HN 0.906 nan 8.230 nan 0.000 0.493 120 W N 2.373 123.287 121.300 -0.644 0.000 2.478 120 W HA 0.737 5.397 4.660 -0.000 0.000 0.318 120 W C -0.289 175.679 176.519 -0.919 0.000 1.062 120 W CA -0.413 56.474 57.345 -0.763 0.000 1.210 120 W CB 0.681 29.695 29.460 -0.744 0.000 1.325 120 W HN 0.338 nan 8.180 nan 0.000 0.496 121 I N 3.854 124.046 120.570 -0.630 0.000 2.418 121 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 121 I C -1.151 174.514 176.117 -0.753 0.000 1.008 121 I CA -1.186 59.813 61.300 -0.502 0.000 1.104 121 I CB 1.177 38.958 38.000 -0.366 0.000 1.264 121 I HN 0.276 nan 8.210 nan 0.000 0.438 122 Y N 5.422 125.541 120.300 -0.303 0.000 2.335 122 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 122 Y C -0.343 175.377 175.900 -0.301 0.000 0.977 122 Y CA -0.823 57.094 58.100 -0.305 0.000 1.114 122 Y CB 0.982 39.357 38.460 -0.142 0.000 1.182 122 Y HN 0.326 nan 8.280 nan 0.000 0.463 123 Y N 3.809 124.174 120.300 0.108 0.000 2.298 123 Y HA 0.169 4.719 4.550 -0.000 0.000 0.329 123 Y C -1.134 174.794 175.900 0.047 0.000 1.293 123 Y CA -2.304 55.817 58.100 0.035 0.000 1.388 123 Y CB 0.069 38.495 38.460 -0.055 0.000 1.309 123 Y HN 0.435 nan 8.280 nan 0.000 0.544 124 P HA -0.163 nan 4.420 nan 0.000 0.218 124 P C 0.524 177.900 177.300 0.127 0.000 1.149 124 P CA 1.822 65.002 63.100 0.133 0.000 0.817 124 P CB 0.043 31.805 31.700 0.104 0.000 0.785 125 D N -1.193 119.272 120.400 0.107 0.000 2.378 125 D HA 0.012 4.652 4.640 -0.000 0.000 0.222 125 D C 1.556 177.974 176.300 0.197 0.000 0.980 125 D CA 1.266 55.344 54.000 0.130 0.000 0.907 125 D CB -0.830 39.956 40.800 -0.023 0.000 0.899 125 D HN 0.334 nan 8.370 nan 0.000 0.527 126 G N -1.092 107.815 108.800 0.179 0.000 2.284 126 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 126 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 126 G C 0.738 175.756 174.900 0.196 0.000 1.009 126 G CA 0.016 45.230 45.100 0.190 0.000 0.625 126 G HN 0.789 nan 8.290 nan 0.000 0.501 127 G N 0.205 109.126 108.800 0.201 0.000 2.699 127 G HA2 0.623 4.583 3.960 -0.000 0.000 0.246 127 G HA3 0.623 4.583 3.960 -0.000 0.000 0.246 127 G C 0.352 175.316 174.900 0.107 0.000 1.219 127 G CA 1.467 46.645 45.100 0.129 0.000 0.866 127 G HN 1.876 nan 8.290 nan 0.000 0.572 128 S N -1.471 114.116 115.700 -0.189 0.000 2.615 128 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 128 S C -1.643 172.753 174.600 -0.341 0.000 1.161 128 S CA -0.872 57.149 58.200 -0.298 0.000 0.817 128 S CB 1.905 65.001 63.200 -0.173 0.000 1.131 128 S HN 0.743 nan 8.310 nan 0.000 0.467 129 L N 1.226 122.199 121.223 -0.416 0.000 2.409 129 L HA 0.886 5.226 4.340 -0.000 0.000 0.272 129 L C -1.066 175.469 176.870 -0.558 0.000 0.980 129 L CA -0.534 54.059 54.840 -0.413 0.000 0.826 129 L CB 1.640 43.493 42.059 -0.344 0.000 1.268 129 L HN 0.924 nan 8.230 nan 0.000 0.407 130 V N 3.970 123.499 119.914 -0.643 0.000 2.888 130 V HA 1.053 5.172 4.120 -0.000 0.000 0.309 130 V C -0.539 175.171 176.094 -0.640 0.000 1.114 130 V CA 0.532 62.309 62.300 -0.871 0.000 0.940 130 V CB 1.811 32.621 31.823 -1.688 0.000 1.021 130 V HN 0.985 nan 8.190 nan 0.000 0.426 131 G N 3.683 112.134 108.800 -0.582 0.000 2.338 131 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 131 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 131 G C -1.431 173.273 174.900 -0.327 0.000 1.461 131 G CA -0.258 44.606 45.100 -0.394 0.000 0.817 131 G HN 1.094 nan 8.290 nan 0.000 0.556 132 E N 0.063 120.121 120.200 -0.237 0.000 2.257 132 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 132 E C 0.821 177.305 176.600 -0.194 0.000 1.049 132 E CA -0.714 55.562 56.400 -0.207 0.000 0.876 132 E CB 0.943 30.548 29.700 -0.159 0.000 1.035 132 E HN 0.764 nan 8.360 nan 0.000 0.419 133 V N 2.648 122.446 119.914 -0.193 0.000 3.003 133 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 133 V C 0.429 176.457 176.094 -0.111 0.000 1.078 133 V CA -0.930 61.284 62.300 -0.145 0.000 1.083 133 V CB 0.954 32.704 31.823 -0.121 0.000 1.039 133 V HN 0.854 nan 8.190 nan 0.000 0.481 134 N N 1.478 120.134 118.700 -0.073 0.000 2.366 134 N HA 0.062 4.802 4.740 -0.000 0.000 0.277 134 N C 1.001 176.504 175.510 -0.011 0.000 1.275 134 N CA 0.137 53.161 53.050 -0.043 0.000 0.964 134 N CB 0.066 38.533 38.487 -0.032 0.000 1.167 134 N HN 0.933 nan 8.380 nan 0.000 0.568 135 E N -1.130 119.072 120.200 0.005 0.000 2.209 135 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 135 E C -0.281 176.334 176.600 0.025 0.000 0.993 135 E CA 1.385 57.802 56.400 0.028 0.000 0.819 135 E CB -0.326 29.388 29.700 0.023 0.000 0.745 135 E HN 0.568 nan 8.360 nan 0.000 0.477 136 D N -0.022 120.383 120.400 0.009 0.000 2.319 136 D HA 0.088 4.728 4.640 -0.000 0.000 0.230 136 D C 1.150 177.450 176.300 -0.000 0.000 1.094 136 D CA 0.793 54.797 54.000 0.007 0.000 0.856 136 D CB 0.626 41.427 40.800 0.001 0.000 0.915 136 D HN 0.469 nan 8.370 nan 0.000 0.517 137 G N 1.228 110.022 108.800 -0.010 0.000 2.179 137 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 137 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 137 G C 0.206 175.080 174.900 -0.043 0.000 0.977 137 G CA -0.009 45.070 45.100 -0.035 0.000 0.641 137 G HN 0.403 nan 8.290 nan 0.000 0.533 138 E N 0.062 120.240 120.200 -0.036 0.000 2.373 138 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 138 E C 0.707 177.268 176.600 -0.065 0.000 1.073 138 E CA -0.594 55.782 56.400 -0.039 0.000 0.894 138 E CB 0.407 30.092 29.700 -0.026 0.000 1.008 138 E HN 0.053 nan 8.360 nan 0.000 0.420 139 M N 2.689 122.245 119.600 -0.073 0.000 3.596 139 M HA 0.086 4.566 4.480 -0.000 0.000 0.219 139 M C -0.695 175.566 176.300 -0.065 0.000 1.471 139 M CA 0.501 55.733 55.300 -0.114 0.000 1.644 139 M CB -1.104 31.404 32.600 -0.154 0.000 1.083 139 M HN 0.342 nan 8.290 nan 0.000 0.579 140 T N 0.264 114.785 114.554 -0.055 0.000 2.807 140 T HA 0.855 5.205 4.350 -0.000 0.000 0.279 140 T C 0.380 175.053 174.700 -0.045 0.000 0.993 140 T CA -0.620 61.466 62.100 -0.023 0.000 0.970 140 T CB 2.245 71.101 68.868 -0.020 0.000 0.950 140 T HN 0.739 nan 8.240 nan 0.000 0.441 141 G N 1.294 110.076 108.800 -0.030 0.000 2.315 141 G HA2 0.353 4.313 3.960 -0.000 0.000 0.294 141 G HA3 0.353 4.313 3.960 -0.000 0.000 0.294 141 G C -0.569 174.298 174.900 -0.056 0.000 1.300 141 G CA -0.582 44.484 45.100 -0.057 0.000 0.843 141 G HN 0.403 nan 8.290 nan 0.000 0.527 142 E N -0.477 119.671 120.200 -0.086 0.000 2.447 142 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 142 E C 0.496 176.963 176.600 -0.222 0.000 0.977 142 E CA 0.495 56.833 56.400 -0.104 0.000 0.950 142 E CB 0.712 30.374 29.700 -0.064 0.000 0.975 142 E HN 0.453 nan 8.360 nan 0.000 0.496 143 K N 1.386 121.621 120.400 -0.275 0.000 3.122 143 K HA 0.316 4.635 4.320 -0.000 0.000 0.193 143 K C -0.325 175.935 176.600 -0.567 0.000 1.141 143 K CA -0.184 55.792 56.287 -0.518 0.000 0.975 143 K CB 1.069 33.483 32.500 -0.143 0.000 1.173 143 K HN -0.108 nan 8.250 nan 0.000 0.546 144 I N 1.168 121.398 120.570 -0.566 0.000 2.562 144 I HA 0.545 4.715 4.170 -0.000 0.000 0.301 144 I C -0.007 175.691 176.117 -0.698 0.000 1.003 144 I CA -1.084 59.872 61.300 -0.575 0.000 1.127 144 I CB 1.590 39.209 38.000 -0.636 0.000 1.304 144 I HN 0.184 nan 8.210 nan 0.000 0.446 145 A N 4.886 127.272 122.820 -0.724 0.000 2.414 145 A HA 0.575 4.894 4.320 -0.000 0.000 0.306 145 A C -1.538 175.758 177.584 -0.480 0.000 1.054 145 A CA -0.539 51.182 52.037 -0.527 0.000 0.724 145 A CB 1.343 20.005 19.000 -0.563 0.000 1.267 145 A HN 0.603 nan 8.150 nan 0.000 0.418 146 Y N 2.531 122.650 120.300 -0.301 0.000 2.327 146 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 146 Y C -0.735 175.107 175.900 -0.096 0.000 1.035 146 Y CA -0.340 57.644 58.100 -0.195 0.000 1.165 146 Y CB 1.116 39.533 38.460 -0.072 0.000 1.181 146 Y HN 0.433 nan 8.280 nan 0.000 0.494 147 V N 7.975 127.429 119.914 -0.767 0.000 2.417 147 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 147 V C -0.522 175.107 176.094 -0.776 0.000 1.024 147 V CA -1.010 61.027 62.300 -0.437 0.000 0.861 147 V CB 0.504 32.323 31.823 -0.007 0.000 0.985 147 V HN 0.726 nan 8.190 nan 0.000 0.436 148 Y N 5.676 125.801 120.300 -0.292 0.000 2.459 148 Y HA 0.111 4.660 4.550 -0.000 0.000 0.349 148 Y C -1.053 174.861 175.900 0.023 0.000 1.266 148 Y CA -0.868 57.184 58.100 -0.080 0.000 1.483 148 Y CB 0.153 38.646 38.460 0.054 0.000 1.362 148 Y HN 0.473 nan 8.280 nan 0.000 0.628 149 P HA -0.166 nan 4.420 nan 0.000 0.221 149 P C 0.379 177.866 177.300 0.312 0.000 1.145 149 P CA 1.778 65.049 63.100 0.285 0.000 0.795 149 P CB 0.011 31.921 31.700 0.350 0.000 0.775 150 D N -0.905 119.761 120.400 0.444 0.000 2.349 150 D HA -0.085 4.555 4.640 -0.000 0.000 0.224 150 D C 0.341 176.773 176.300 0.220 0.000 1.029 150 D CA -0.058 54.134 54.000 0.320 0.000 0.879 150 D CB -1.044 39.949 40.800 0.321 0.000 0.906 150 D HN 0.132 nan 8.370 nan 0.000 0.528 151 E N -1.084 119.244 120.200 0.212 0.000 2.722 151 E HA -0.283 4.067 4.350 -0.000 0.000 0.265 151 E C 0.817 177.510 176.600 0.155 0.000 1.081 151 E CA 0.481 56.977 56.400 0.159 0.000 0.781 151 E CB -0.467 29.291 29.700 0.097 0.000 1.372 151 E HN 0.388 nan 8.360 nan 0.000 0.423 152 R N -1.647 118.972 120.500 0.199 0.000 2.871 152 R HA 0.080 4.420 4.340 -0.000 0.000 0.176 152 R C 0.207 176.641 176.300 0.223 0.000 0.830 152 R CA 0.473 56.673 56.100 0.166 0.000 1.160 152 R CB 0.606 30.980 30.300 0.124 0.000 1.614 152 R HN -0.054 nan 8.270 nan 0.000 0.596 153 T N 1.630 116.360 114.554 0.293 0.000 2.897 153 T HA 0.612 4.961 4.350 -0.000 0.000 0.294 153 T C -0.262 174.709 174.700 0.451 0.000 1.004 153 T CA -0.117 62.176 62.100 0.322 0.000 1.106 153 T CB 1.678 70.719 68.868 0.288 0.000 0.949 153 T HN 0.282 nan 8.240 nan 0.000 0.520 154 A N 2.493 125.550 122.820 0.396 0.000 2.572 154 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 154 A C -1.491 176.264 177.584 0.285 0.000 1.072 154 A CA -0.884 51.356 52.037 0.338 0.000 0.691 154 A CB 1.231 20.438 19.000 0.345 0.000 1.291 154 A HN 0.771 nan 8.150 nan 0.000 0.404 155 L N 1.716 123.096 121.223 0.261 0.000 2.316 155 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 155 L C -1.112 175.904 176.870 0.244 0.000 1.006 155 L CA -0.474 54.523 54.840 0.261 0.000 0.836 155 L CB 1.077 43.293 42.059 0.262 0.000 1.221 155 L HN 0.763 nan 8.230 nan 0.000 0.418 156 Y N 2.666 122.961 120.300 -0.008 0.000 2.360 156 Y HA 0.803 5.353 4.550 -0.000 0.000 0.337 156 Y C 0.555 176.465 175.900 0.016 0.000 1.039 156 Y CA 0.484 58.502 58.100 -0.137 0.000 1.109 156 Y CB 1.871 40.123 38.460 -0.346 0.000 1.201 156 Y HN 0.711 nan 8.280 nan 0.000 0.458 157 G N 4.226 112.786 108.800 -0.399 0.000 2.295 157 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.155 157 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.155 157 G C -1.364 173.486 174.900 -0.084 0.000 1.307 157 G CA -1.141 43.805 45.100 -0.257 0.000 1.140 157 G HN 0.545 nan 8.290 nan 0.000 0.470 158 K N 0.588 120.924 120.400 -0.107 0.000 2.338 158 K HA 0.575 4.894 4.320 -0.000 0.000 0.290 158 K C -1.219 175.269 176.600 -0.186 0.000 1.069 158 K CA 0.110 56.343 56.287 -0.091 0.000 0.941 158 K CB -0.097 32.341 32.500 -0.104 0.000 1.023 158 K HN 0.254 nan 8.250 nan 0.000 0.477 159 F N 3.972 123.846 119.950 -0.126 0.000 2.551 159 F HA 0.464 4.990 4.527 -0.000 0.000 0.316 159 F C -0.073 175.670 175.800 -0.095 0.000 1.089 159 F CA -1.017 56.917 58.000 -0.110 0.000 0.915 159 F CB 1.441 40.358 39.000 -0.138 0.000 1.186 159 F HN 0.194 nan 8.300 nan 0.000 0.456 160 I N 2.771 123.375 120.570 0.056 0.000 2.382 160 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 160 I C -0.251 175.871 176.117 0.009 0.000 1.002 160 I CA -0.339 60.972 61.300 0.017 0.000 1.135 160 I CB 1.263 39.258 38.000 -0.008 0.000 1.288 160 I HN 0.641 nan 8.210 nan 0.000 0.448 161 D N 5.340 125.742 120.400 0.005 0.000 2.837 161 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 161 D C 1.100 177.392 176.300 -0.013 0.000 1.152 161 D CA 1.633 55.625 54.000 -0.013 0.000 0.736 161 D CB -0.525 40.261 40.800 -0.025 0.000 1.084 161 D HN 1.146 nan 8.370 nan 0.000 0.429 162 G N -0.353 108.464 108.800 0.028 0.000 2.175 162 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 162 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 162 G C 0.150 175.122 174.900 0.119 0.000 0.982 162 G CA 0.610 45.732 45.100 0.037 0.000 0.641 162 G HN 0.517 nan 8.290 nan 0.000 0.527 163 E N -0.099 120.131 120.200 0.051 0.000 2.242 163 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 163 E C 0.525 177.066 176.600 -0.098 0.000 1.002 163 E CA -0.776 55.541 56.400 -0.139 0.000 0.841 163 E CB 0.737 30.251 29.700 -0.310 0.000 1.109 163 E HN 0.316 nan 8.360 nan 0.000 0.394 164 M N 5.870 125.280 119.600 -0.318 0.000 2.084 164 M HA 0.167 4.647 4.480 -0.000 0.000 0.351 164 M C -0.524 175.523 176.300 -0.422 0.000 1.240 164 M CA -0.518 54.267 55.300 -0.859 0.000 1.083 164 M CB 0.491 32.561 32.600 -0.883 0.000 1.593 164 M HN 0.602 nan 8.290 nan 0.000 0.463 165 I N 2.803 123.125 120.570 -0.413 0.000 2.480 165 I HA 0.171 4.341 4.170 -0.000 0.000 0.251 165 I C 0.602 176.684 176.117 -0.057 0.000 1.124 165 I CA 1.081 62.297 61.300 -0.141 0.000 1.444 165 I CB -0.775 37.163 38.000 -0.103 0.000 1.098 165 I HN 0.728 nan 8.210 nan 0.000 0.428 166 E N 0.176 120.239 120.200 -0.228 0.000 2.428 166 E HA 0.495 4.845 4.350 -0.000 0.000 0.307 166 E C -0.919 175.536 176.600 -0.242 0.000 0.902 166 E CA -0.223 56.082 56.400 -0.158 0.000 0.799 166 E CB 1.407 31.075 29.700 -0.053 0.000 1.351 166 E HN 0.171 nan 8.360 nan 0.000 0.392 167 G N 3.315 111.981 108.800 -0.224 0.000 2.530 167 G HA2 0.512 4.472 3.960 -0.000 0.000 0.316 167 G HA3 0.512 4.472 3.960 -0.000 0.000 0.316 167 G C -1.003 173.938 174.900 0.068 0.000 1.298 167 G CA -0.544 44.516 45.100 -0.066 0.000 0.948 167 G HN 0.258 nan 8.290 nan 0.000 0.486 168 K N 1.205 121.683 120.400 0.129 0.000 2.182 168 K HA 0.394 4.714 4.320 -0.000 0.000 0.262 168 K C -0.122 176.618 176.600 0.233 0.000 0.957 168 K CA -0.767 55.614 56.287 0.157 0.000 0.842 168 K CB 2.157 34.730 32.500 0.123 0.000 1.099 168 K HN 0.390 nan 8.250 nan 0.000 0.438 169 L N 2.910 124.311 121.223 0.297 0.000 2.578 169 L HA 0.145 4.485 4.340 -0.000 0.000 0.279 169 L C -0.551 176.426 176.870 0.178 0.000 1.227 169 L CA 1.242 56.240 54.840 0.265 0.000 0.900 169 L CB -0.016 42.215 42.059 0.287 0.000 1.144 169 L HN 0.811 nan 8.230 nan 0.000 0.496 170 A N 3.096 126.021 122.820 0.176 0.000 2.581 170 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 170 A C -0.796 176.906 177.584 0.197 0.000 1.119 170 A CA -0.485 51.640 52.037 0.147 0.000 0.670 170 A CB 1.413 20.468 19.000 0.092 0.000 1.280 170 A HN 0.557 nan 8.150 nan 0.000 0.425 171 T N 0.782 115.448 114.554 0.186 0.000 2.886 171 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 171 T C -1.213 173.543 174.700 0.093 0.000 1.012 171 T CA -0.285 61.909 62.100 0.157 0.000 0.982 171 T CB 1.319 70.228 68.868 0.068 0.000 1.018 171 T HN 1.049 nan 8.240 nan 0.000 0.451 172 L N 4.727 125.962 121.223 0.020 0.000 2.270 172 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 172 L C 1.057 177.819 176.870 -0.181 0.000 1.059 172 L CA -0.091 54.556 54.840 -0.321 0.000 0.839 172 L CB 0.194 42.088 42.059 -0.275 0.000 1.221 172 L HN 0.637 nan 8.230 nan 0.000 0.431 173 M N 1.954 121.435 119.600 -0.197 0.000 2.349 173 M HA 0.192 4.672 4.480 -0.000 0.000 0.266 173 M C 0.232 176.505 176.300 -0.046 0.000 1.076 173 M CA 0.473 55.731 55.300 -0.070 0.000 1.126 173 M CB -1.093 31.513 32.600 0.010 0.000 1.392 173 M HN 0.747 nan 8.290 nan 0.000 0.440 174 S N -1.111 114.541 115.700 -0.080 0.000 2.604 174 S HA 0.196 4.666 4.470 -0.000 0.000 0.296 174 S C 0.177 174.764 174.600 -0.022 0.000 1.097 174 S CA -0.462 57.718 58.200 -0.033 0.000 0.883 174 S CB 0.695 63.896 63.200 0.001 0.000 1.081 174 S HN 0.282 nan 8.310 nan 0.000 0.448 175 T N -1.760 112.792 114.554 -0.004 0.000 3.194 175 T HA 0.161 4.511 4.350 -0.000 0.000 0.251 175 T C 0.249 174.974 174.700 0.041 0.000 1.132 175 T CA -0.068 62.058 62.100 0.043 0.000 1.028 175 T CB -0.845 68.037 68.868 0.024 0.000 0.976 175 T HN 0.767 nan 8.240 nan 0.000 0.535 176 E N 2.567 122.779 120.200 0.020 0.000 1.886 176 E HA -0.192 4.158 4.350 -0.000 0.000 0.334 176 E C 0.345 176.963 176.600 0.030 0.000 0.614 176 E CA 0.822 57.231 56.400 0.016 0.000 1.244 176 E CB -0.574 29.130 29.700 0.006 0.000 0.539 176 E HN 0.769 nan 8.360 nan 0.000 0.399 177 E N 0.010 120.226 120.200 0.027 0.000 2.658 177 E HA -0.249 4.101 4.350 -0.000 0.000 0.312 177 E C 1.003 177.637 176.600 0.056 0.000 1.337 177 E CA 0.652 57.074 56.400 0.037 0.000 1.216 177 E CB -1.671 28.053 29.700 0.041 0.000 1.843 177 E HN 0.526 nan 8.360 nan 0.000 0.577 178 G N 0.436 109.288 108.800 0.087 0.000 2.742 178 G HA2 0.064 4.024 3.960 -0.000 0.000 0.204 178 G HA3 0.064 4.024 3.960 -0.000 0.000 0.204 178 G C -0.037 175.006 174.900 0.239 0.000 1.126 178 G CA -0.053 45.140 45.100 0.155 0.000 0.829 178 G HN 0.096 nan 8.290 nan 0.000 0.574 179 R N 1.559 122.136 120.500 0.129 0.000 2.678 179 R HA 0.121 4.461 4.340 -0.000 0.000 0.264 179 R C -2.596 173.774 176.300 0.116 0.000 0.995 179 R CA -0.330 55.825 56.100 0.090 0.000 1.098 179 R CB -0.460 29.871 30.300 0.051 0.000 0.949 179 R HN 0.256 nan 8.270 nan 0.000 0.422 180 P HA 0.246 nan 4.420 nan 0.000 0.305 180 P C -1.544 175.690 177.300 -0.110 0.000 1.390 180 P CA -0.738 62.354 63.100 -0.013 0.000 1.054 180 P CB 1.832 33.505 31.700 -0.046 0.000 1.335 181 H N 1.816 120.726 119.070 -0.267 0.000 2.488 181 H HA 0.603 5.158 4.556 -0.000 0.000 0.322 181 H C -1.326 173.734 175.328 -0.447 0.000 1.078 181 H CA -0.222 55.684 56.048 -0.236 0.000 1.260 181 H CB 0.115 29.802 29.762 -0.125 0.000 1.425 181 H HN 0.113 nan 8.280 nan 0.000 0.471 182 F N 2.050 121.584 119.950 -0.692 0.000 2.541 182 F HA 0.347 4.874 4.527 -0.000 0.000 0.331 182 F C -0.007 175.283 175.800 -0.850 0.000 1.057 182 F CA -0.719 56.879 58.000 -0.671 0.000 0.975 182 F CB 1.721 40.303 39.000 -0.696 0.000 1.246 182 F HN 0.649 nan 8.300 nan 0.000 0.484 183 E N 1.894 121.932 120.200 -0.270 0.000 2.278 183 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 183 E C -1.844 174.725 176.600 -0.052 0.000 0.890 183 E CA -0.740 55.553 56.400 -0.179 0.000 0.770 183 E CB 1.454 31.078 29.700 -0.126 0.000 1.212 183 E HN 0.571 nan 8.360 nan 0.000 0.415 184 L N 2.824 124.027 121.223 -0.034 0.000 2.461 184 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 184 L C 0.560 177.452 176.870 0.037 0.000 1.197 184 L CA -0.178 54.672 54.840 0.016 0.000 0.836 184 L CB 0.273 42.350 42.059 0.031 0.000 1.105 184 L HN 0.547 nan 8.230 nan 0.000 0.477 185 M N 3.371 123.007 119.600 0.061 0.000 2.423 185 M HA 0.399 4.879 4.480 -0.000 0.000 0.335 185 M C -2.081 174.255 176.300 0.060 0.000 1.177 185 M CA -2.123 53.215 55.300 0.063 0.000 1.038 185 M CB 0.952 33.601 32.600 0.082 0.000 1.641 185 M HN 0.342 nan 8.290 nan 0.000 0.455 186 P HA 0.513 nan 4.420 nan 0.000 0.275 186 P C -0.234 177.093 177.300 0.045 0.000 1.227 186 P CA 0.089 63.214 63.100 0.041 0.000 0.781 186 P CB 1.019 32.739 31.700 0.033 0.000 0.906 187 G N 2.180 111.002 108.800 0.037 0.000 2.317 187 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.445 187 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.445 187 G C 0.148 175.059 174.900 0.019 0.000 1.486 187 G CA -0.672 44.448 45.100 0.033 0.000 0.991 187 G HN 0.415 nan 8.290 nan 0.000 0.660 188 N N -0.140 118.560 118.700 0.000 0.000 2.463 188 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 188 N C 1.204 176.674 175.510 -0.066 0.000 1.078 188 N CA 0.736 53.772 53.050 -0.022 0.000 0.902 188 N CB 0.173 38.646 38.487 -0.024 0.000 0.970 188 N HN 0.475 nan 8.380 nan 0.000 0.451 189 S N 1.197 116.847 115.700 -0.083 0.000 2.714 189 S HA 0.085 4.554 4.470 -0.000 0.000 0.318 189 S C 0.142 174.523 174.600 -0.365 0.000 1.219 189 S CA 0.005 58.062 58.200 -0.240 0.000 1.175 189 S CB 0.153 63.292 63.200 -0.100 0.000 0.961 189 S HN -0.063 nan 8.310 nan 0.000 0.518 190 V N 5.600 125.186 119.914 -0.547 0.000 2.495 190 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 190 V C -0.862 174.673 176.094 -0.933 0.000 1.031 190 V CA -0.870 61.111 62.300 -0.530 0.000 0.871 190 V CB 1.037 32.663 31.823 -0.329 0.000 0.988 190 V HN 0.690 nan 8.190 nan 0.000 0.432 191 Y N 2.766 122.828 120.300 -0.396 0.000 2.387 191 Y HA 0.703 5.253 4.550 -0.000 0.000 0.336 191 Y C 0.185 175.661 175.900 -0.706 0.000 1.067 191 Y CA -0.560 57.281 58.100 -0.432 0.000 1.114 191 Y CB 1.521 39.876 38.460 -0.174 0.000 1.208 191 Y HN 0.707 nan 8.280 nan 0.000 0.458 192 H N 1.135 120.200 119.070 -0.009 0.000 2.717 192 H HA 0.270 4.826 4.556 -0.000 0.000 0.366 192 H C -1.173 174.144 175.328 -0.018 0.000 1.132 192 H CA -1.228 54.787 56.048 -0.054 0.000 1.180 192 H CB 1.118 30.837 29.762 -0.072 0.000 1.678 192 H HN 0.539 nan 8.280 nan 0.000 0.537 193 F N 2.497 122.413 119.950 -0.056 0.000 2.579 193 F HA -0.010 4.516 4.527 -0.000 0.000 0.397 193 F C 0.297 176.088 175.800 -0.014 0.000 1.027 193 F CA 0.437 58.401 58.000 -0.060 0.000 1.217 193 F CB 0.180 39.135 39.000 -0.075 0.000 0.986 193 F HN 0.674 nan 8.300 nan 0.000 0.551 194 D N 4.843 124.945 120.400 -0.497 0.000 3.078 194 D HA 0.052 4.692 4.640 -0.000 0.000 0.363 194 D C -0.327 175.711 176.300 -0.436 0.000 1.391 194 D CA -0.465 53.297 54.000 -0.396 0.000 0.754 194 D CB -0.221 40.500 40.800 -0.132 0.000 1.238 194 D HN 0.537 nan 8.370 nan 0.000 0.500 195 K N 0.641 120.563 120.400 -0.796 0.000 2.569 195 K HA 0.039 4.359 4.320 -0.000 0.000 0.280 195 K C 0.492 176.975 176.600 -0.196 0.000 0.984 195 K CA 0.314 56.377 56.287 -0.374 0.000 1.064 195 K CB 0.417 32.693 32.500 -0.374 0.000 0.866 195 K HN 0.286 nan 8.250 nan 0.000 0.492 196 S N 1.978 117.616 115.700 -0.103 0.000 2.655 196 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 196 S C 0.298 174.834 174.600 -0.107 0.000 1.240 196 S CA -0.295 57.837 58.200 -0.114 0.000 0.986 196 S CB 1.351 64.471 63.200 -0.134 0.000 0.985 196 S HN 0.759 nan 8.310 nan 0.000 0.562 197 T N -2.488 112.003 114.554 -0.104 0.000 2.678 197 T HA 0.464 4.814 4.350 -0.000 0.000 0.260 197 T C 1.369 176.023 174.700 -0.076 0.000 0.932 197 T CA -0.055 61.998 62.100 -0.079 0.000 1.043 197 T CB 0.410 69.237 68.868 -0.067 0.000 1.413 197 T HN 0.897 nan 8.240 nan 0.000 0.568 198 S N 0.009 115.675 115.700 -0.057 0.000 2.442 198 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 198 S C 1.724 176.295 174.600 -0.048 0.000 1.007 198 S CA 1.470 59.640 58.200 -0.051 0.000 0.965 198 S CB -0.843 62.337 63.200 -0.035 0.000 0.773 198 S HN 1.115 nan 8.310 nan 0.000 0.504 199 S N -1.657 114.014 115.700 -0.048 0.000 2.787 199 S HA 0.315 4.785 4.470 -0.000 0.000 0.255 199 S C 0.063 174.637 174.600 -0.044 0.000 1.051 199 S CA -0.023 58.158 58.200 -0.031 0.000 1.124 199 S CB -0.111 63.082 63.200 -0.011 0.000 1.104 199 S HN 0.533 nan 8.310 nan 0.000 0.623 200 C N 1.474 120.721 119.300 -0.088 0.000 2.322 200 C HA 0.649 5.108 4.460 -0.000 0.000 0.324 200 C C 1.413 176.280 174.990 -0.204 0.000 1.249 200 C CA -0.913 58.031 59.018 -0.125 0.000 1.453 200 C CB -0.370 27.315 27.740 -0.092 0.000 2.145 200 C HN 0.731 nan 8.230 nan 0.000 0.466 201 I N 3.672 124.023 120.570 -0.366 0.000 2.617 201 I HA 0.123 4.293 4.170 -0.000 0.000 0.256 201 I C 0.831 176.773 176.117 -0.290 0.000 1.167 201 I CA 1.087 62.099 61.300 -0.480 0.000 1.469 201 I CB 0.195 37.615 38.000 -0.967 0.000 1.098 201 I HN 0.712 nan 8.210 nan 0.000 0.436 202 S N -2.159 113.425 115.700 -0.193 0.000 2.614 202 S HA 0.166 4.636 4.470 -0.000 0.000 0.280 202 S C 0.329 174.915 174.600 -0.023 0.000 1.111 202 S CA -0.513 57.676 58.200 -0.019 0.000 0.847 202 S CB 1.462 64.755 63.200 0.156 0.000 1.079 202 S HN 0.040 nan 8.310 nan 0.000 0.452 203 T N 2.143 116.696 114.554 -0.002 0.000 3.088 203 T HA 0.208 4.558 4.350 -0.000 0.000 0.259 203 T C 0.354 175.070 174.700 0.026 0.000 1.122 203 T CA 0.550 62.645 62.100 -0.008 0.000 1.095 203 T CB -0.254 68.593 68.868 -0.036 0.000 0.930 203 T HN 0.407 nan 8.240 nan 0.000 0.508 204 N N 0.236 118.974 118.700 0.063 0.000 2.751 204 N HA 0.353 5.092 4.740 -0.000 0.000 0.234 204 N C 0.610 176.184 175.510 0.108 0.000 1.403 204 N CA -0.026 53.067 53.050 0.071 0.000 0.747 204 N CB 0.555 39.075 38.487 0.055 0.000 1.326 204 N HN 0.062 nan 8.380 nan 0.000 0.532 205 A N 1.240 124.142 122.820 0.137 0.000 2.032 205 A HA -0.059 4.260 4.320 -0.000 0.000 0.221 205 A C 1.456 179.087 177.584 0.079 0.000 1.165 205 A CA 1.141 53.307 52.037 0.215 0.000 0.645 205 A CB -0.089 19.081 19.000 0.282 0.000 0.807 205 A HN 0.568 nan 8.150 nan 0.000 0.453 206 L N -0.903 120.360 121.223 0.067 0.000 2.728 206 L HA 0.320 4.660 4.340 -0.000 0.000 0.238 206 L C 0.358 177.247 176.870 0.032 0.000 1.143 206 L CA -0.311 54.550 54.840 0.034 0.000 0.937 206 L CB 0.214 42.305 42.059 0.053 0.000 1.225 206 L HN 0.292 nan 8.230 nan 0.000 0.507 207 L N 4.231 125.483 121.223 0.049 0.000 2.283 207 L HA 0.388 4.728 4.340 -0.000 0.000 0.287 207 L C -2.012 174.930 176.870 0.120 0.000 1.073 207 L CA -1.466 53.419 54.840 0.076 0.000 0.822 207 L CB 1.285 43.385 42.059 0.068 0.000 1.186 207 L HN -0.116 nan 8.230 nan 0.000 0.436 208 P HA 0.035 nan 4.420 nan 0.000 0.273 208 P C -0.961 176.467 177.300 0.214 0.000 1.250 208 P CA -0.334 62.843 63.100 0.128 0.000 0.793 208 P CB 0.790 32.545 31.700 0.092 0.000 1.011 209 D N 1.535 122.065 120.400 0.216 0.000 2.277 209 D HA 0.066 4.706 4.640 -0.000 0.000 0.249 209 D C -1.317 175.064 176.300 0.135 0.000 1.134 209 D CA -2.058 52.084 54.000 0.237 0.000 0.863 209 D CB 1.186 42.282 40.800 0.493 0.000 1.143 209 D HN 0.119 nan 8.370 nan 0.000 0.458 210 P HA -0.222 nan 4.420 nan 0.000 0.216 210 P C 1.400 178.663 177.300 -0.061 0.000 1.153 210 P CA 1.124 64.200 63.100 -0.040 0.000 0.858 210 P CB -0.043 31.577 31.700 -0.133 0.000 0.789 211 Y N 1.209 121.308 120.300 -0.335 0.000 2.200 211 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 211 Y C 2.777 178.598 175.900 -0.132 0.000 1.137 211 Y CA 1.938 59.820 58.100 -0.363 0.000 1.163 211 Y CB -0.524 37.491 38.460 -0.741 0.000 0.988 211 Y HN -0.066 nan 8.280 nan 0.000 0.518 212 E N -0.416 119.855 120.200 0.119 0.000 2.110 212 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 212 E C 2.104 178.683 176.600 -0.035 0.000 0.988 212 E CA 1.448 57.852 56.400 0.008 0.000 0.804 212 E CB -0.200 29.571 29.700 0.118 0.000 0.745 212 E HN 0.547 nan 8.360 nan 0.000 0.458 213 S N -0.286 115.415 115.700 0.001 0.000 2.522 213 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 213 S C 1.787 176.374 174.600 -0.022 0.000 0.986 213 S CA 0.935 59.142 58.200 0.011 0.000 0.929 213 S CB 0.105 63.327 63.200 0.037 0.000 0.769 213 S HN 0.415 nan 8.310 nan 0.000 0.529 214 E N 2.370 122.520 120.200 -0.083 0.000 2.166 214 E HA -0.005 4.344 4.350 -0.000 0.000 0.192 214 E C 2.144 178.668 176.600 -0.126 0.000 0.967 214 E CA 0.272 56.608 56.400 -0.106 0.000 0.840 214 E CB -0.080 29.518 29.700 -0.169 0.000 0.795 214 E HN 0.657 nan 8.360 nan 0.000 0.470 215 R N 0.494 120.874 120.500 -0.200 0.000 2.334 215 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 215 R C 0.020 176.280 176.300 -0.067 0.000 0.905 215 R CA -0.011 55.990 56.100 -0.165 0.000 1.064 215 R CB 0.887 31.015 30.300 -0.287 0.000 1.046 215 R HN 0.122 nan 8.270 nan 0.000 0.508 216 V N 0.589 120.499 119.914 -0.006 0.000 3.264 216 V HA 0.525 4.644 4.120 -0.000 0.000 0.294 216 V C -2.081 174.102 176.094 0.148 0.000 1.429 216 V CA -1.052 61.262 62.300 0.024 0.000 1.053 216 V CB 2.486 34.263 31.823 -0.077 0.000 1.128 216 V HN 0.336 nan 8.190 nan 0.000 0.452 217 Y N 0.993 121.314 120.300 0.035 0.000 2.638 217 Y HA 0.861 5.411 4.550 -0.000 0.000 0.335 217 Y C -1.195 174.759 175.900 0.090 0.000 1.155 217 Y CA -1.314 56.806 58.100 0.033 0.000 1.046 217 Y CB 1.470 39.934 38.460 0.006 0.000 1.303 217 Y HN 0.363 nan 8.280 nan 0.000 0.460 218 V N 1.973 122.006 119.914 0.199 0.000 2.481 218 V HA 0.915 5.035 4.120 -0.000 0.000 0.286 218 V C 0.149 176.348 176.094 0.174 0.000 1.042 218 V CA 0.248 62.633 62.300 0.142 0.000 0.928 218 V CB 0.446 32.310 31.823 0.069 0.000 0.986 218 V HN 1.194 nan 8.190 nan 0.000 0.462 219 A N 3.322 126.242 122.820 0.165 0.000 2.536 219 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 219 A C -1.129 176.528 177.584 0.122 0.000 1.119 219 A CA -0.854 51.211 52.037 0.047 0.000 0.654 219 A CB 0.799 19.648 19.000 -0.252 0.000 1.291 219 A HN 0.679 nan 8.150 nan 0.000 0.439 220 E N 0.926 121.149 120.200 0.038 0.000 2.414 220 E HA 0.371 4.720 4.350 -0.000 0.000 0.263 220 E C 0.300 177.037 176.600 0.229 0.000 1.000 220 E CA 0.395 56.852 56.400 0.095 0.000 0.914 220 E CB 0.620 30.346 29.700 0.043 0.000 0.948 220 E HN 0.541 nan 8.360 nan 0.000 0.444 221 S N 2.164 117.984 115.700 0.200 0.000 2.585 221 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 221 S C 0.944 175.654 174.600 0.183 0.000 1.339 221 S CA -0.511 57.820 58.200 0.219 0.000 1.028 221 S CB 0.307 63.548 63.200 0.069 0.000 0.906 221 S HN 0.554 nan 8.310 nan 0.000 0.528 222 L N 3.449 124.790 121.223 0.196 0.000 2.509 222 L HA 0.271 4.611 4.340 -0.000 0.000 0.222 222 L C 0.240 177.137 176.870 0.044 0.000 1.123 222 L CA 0.199 55.110 54.840 0.118 0.000 0.856 222 L CB -0.177 41.964 42.059 0.135 0.000 0.985 222 L HN 0.565 nan 8.230 nan 0.000 0.456 223 I N -0.811 119.765 120.570 0.010 0.000 2.474 223 I HA -0.028 4.141 4.170 -0.000 0.000 0.287 223 I C 1.684 177.802 176.117 0.001 0.000 1.048 223 I CA 0.119 61.407 61.300 -0.019 0.000 1.383 223 I CB 1.567 39.528 38.000 -0.065 0.000 1.412 223 I HN -0.029 nan 8.210 nan 0.000 0.531 224 S N 4.174 119.875 115.700 0.002 0.000 2.489 224 S HA -0.228 4.242 4.470 -0.000 0.000 0.261 224 S C 0.890 175.500 174.600 0.017 0.000 1.059 224 S CA 2.177 60.384 58.200 0.012 0.000 1.372 224 S CB -0.130 63.078 63.200 0.013 0.000 1.253 224 S HN 0.823 nan 8.310 nan 0.000 0.432 225 S N -0.138 115.572 115.700 0.018 0.000 2.150 225 S HA 0.797 5.267 4.470 -0.000 0.000 0.171 225 S C -0.372 174.245 174.600 0.028 0.000 1.620 225 S CA -0.130 58.085 58.200 0.025 0.000 1.190 225 S CB 1.274 64.491 63.200 0.028 0.000 1.102 225 S HN 0.740 nan 8.310 nan 0.000 0.464 226 A N 1.480 124.316 122.820 0.026 0.000 2.606 226 A HA 0.784 5.104 4.320 -0.000 0.000 0.290 226 A C 1.379 178.987 177.584 0.040 0.000 1.174 226 A CA -0.070 51.983 52.037 0.026 0.000 0.958 226 A CB -0.753 18.246 19.000 -0.001 0.000 1.194 226 A HN 1.681 nan 8.150 nan 0.000 0.526 227 G N 0.617 109.445 108.800 0.046 0.000 2.634 227 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.309 227 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.309 227 G C 0.062 175.000 174.900 0.063 0.000 1.265 227 G CA 0.700 45.833 45.100 0.054 0.000 0.998 227 G HN 0.657 nan 8.290 nan 0.000 0.551 228 E N 0.333 120.571 120.200 0.064 0.000 2.342 228 E HA 0.543 4.893 4.350 -0.000 0.000 0.257 228 E C 0.599 177.240 176.600 0.068 0.000 1.150 228 E CA 0.004 56.454 56.400 0.083 0.000 0.926 228 E CB 1.147 30.888 29.700 0.068 0.000 1.074 228 E HN 0.902 nan 8.360 nan 0.000 0.449 229 G N -0.015 108.861 108.800 0.127 0.000 2.866 229 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 229 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 229 G C -1.921 172.963 174.900 -0.028 0.000 1.396 229 G CA -0.656 44.433 45.100 -0.018 0.000 0.848 229 G HN 0.275 nan 8.290 nan 0.000 0.515 230 L N -0.052 120.971 121.223 -0.334 0.000 2.333 230 L HA 0.818 5.158 4.340 -0.000 0.000 0.280 230 L C -1.494 175.023 176.870 -0.589 0.000 1.004 230 L CA -0.931 53.746 54.840 -0.272 0.000 0.820 230 L CB 1.066 42.986 42.059 -0.230 0.000 1.247 230 L HN 0.383 nan 8.230 nan 0.000 0.416 231 F N 2.287 121.933 119.950 -0.506 0.000 2.522 231 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 231 F C 0.761 176.246 175.800 -0.525 0.000 1.077 231 F CA -0.711 56.918 58.000 -0.618 0.000 0.944 231 F CB 2.104 40.514 39.000 -0.983 0.000 1.175 231 F HN 0.471 nan 8.300 nan 0.000 0.468 232 S N 1.320 116.940 115.700 -0.133 0.000 2.585 232 S HA 0.176 4.645 4.470 -0.000 0.000 0.273 232 S C 0.821 175.482 174.600 0.103 0.000 1.339 232 S CA -0.294 57.877 58.200 -0.047 0.000 1.028 232 S CB 1.038 64.217 63.200 -0.035 0.000 0.906 232 S HN 0.813 nan 8.310 nan 0.000 0.528 233 K N 1.450 121.937 120.400 0.144 0.000 2.350 233 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 233 K C 0.168 176.831 176.600 0.105 0.000 1.084 233 K CA 0.465 56.898 56.287 0.244 0.000 0.967 233 K CB 0.507 33.128 32.500 0.201 0.000 0.950 233 K HN 0.651 nan 8.250 nan 0.000 0.512 234 V N -2.426 117.516 119.914 0.046 0.000 3.141 234 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 234 V C -0.801 175.298 176.094 0.008 0.000 1.157 234 V CA -1.390 60.921 62.300 0.017 0.000 1.041 234 V CB 1.395 33.212 31.823 -0.011 0.000 1.071 234 V HN 0.007 nan 8.190 nan 0.000 0.441 235 A N 1.463 124.285 122.820 0.004 0.000 2.362 235 A HA 0.748 5.068 4.320 -0.000 0.000 0.276 235 A C -0.021 177.560 177.584 -0.005 0.000 1.153 235 A CA 0.122 52.160 52.037 0.001 0.000 0.813 235 A CB 0.110 19.111 19.000 0.003 0.000 1.081 235 A HN 2.113 nan 8.150 nan 0.000 0.507 236 V N 0.689 120.599 119.914 -0.007 0.000 2.962 236 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 236 V C 0.497 176.591 176.094 0.001 0.000 1.099 236 V CA -0.205 62.093 62.300 -0.004 0.000 0.971 236 V CB 1.220 33.038 31.823 -0.008 0.000 1.028 236 V HN 1.190 nan 8.190 nan 0.000 0.430 237 G N 1.453 110.259 108.800 0.009 0.000 2.588 237 G HA2 0.652 4.612 3.960 -0.000 0.000 0.281 237 G HA3 0.652 4.612 3.960 -0.000 0.000 0.281 237 G C -2.554 172.354 174.900 0.014 0.000 1.236 237 G CA -1.493 43.613 45.100 0.010 0.000 0.969 237 G HN 0.772 nan 8.290 nan 0.000 0.504 238 P HA -0.006 nan 4.420 nan 0.000 0.270 238 P C 0.188 177.507 177.300 0.032 0.000 1.223 238 P CA 0.076 63.185 63.100 0.016 0.000 0.785 238 P CB 0.493 32.200 31.700 0.013 0.000 0.923 239 N N -1.242 117.481 118.700 0.039 0.000 2.815 239 N HA -0.109 4.631 4.740 -0.000 0.000 0.248 239 N C -1.171 174.392 175.510 0.089 0.000 1.110 239 N CA 0.187 53.275 53.050 0.063 0.000 0.699 239 N CB -0.952 37.572 38.487 0.062 0.000 1.040 239 N HN 0.430 nan 8.380 nan 0.000 0.555 240 T N 0.537 115.140 114.554 0.081 0.000 2.779 240 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 240 T C 0.440 175.214 174.700 0.123 0.000 0.987 240 T CA -0.477 61.688 62.100 0.108 0.000 0.966 240 T CB 2.369 71.281 68.868 0.073 0.000 0.933 240 T HN 0.065 nan 8.240 nan 0.000 0.442 241 V N 4.834 124.871 119.914 0.206 0.000 2.715 241 V HA 0.164 4.283 4.120 -0.000 0.000 0.299 241 V C 0.697 176.877 176.094 0.143 0.000 1.054 241 V CA 0.163 62.574 62.300 0.184 0.000 1.077 241 V CB 0.957 32.939 31.823 0.266 0.000 0.972 241 V HN 0.898 nan 8.190 nan 0.000 0.484 242 M N 1.912 121.502 119.600 -0.017 0.000 2.363 242 M HA 0.234 4.714 4.480 -0.000 0.000 0.243 242 M C 0.497 176.657 176.300 -0.233 0.000 1.364 242 M CA 0.567 55.807 55.300 -0.099 0.000 1.104 242 M CB 0.766 33.306 32.600 -0.101 0.000 1.570 242 M HN 0.687 nan 8.290 nan 0.000 0.564 243 S N -0.276 115.228 115.700 -0.327 0.000 2.579 243 S HA 0.742 5.212 4.470 -0.000 0.000 0.272 243 S C -1.885 172.429 174.600 -0.477 0.000 1.141 243 S CA -0.513 57.450 58.200 -0.396 0.000 0.843 243 S CB 1.346 64.445 63.200 -0.169 0.000 1.122 243 S HN 0.035 nan 8.310 nan 0.000 0.468 244 F N 2.276 122.255 119.950 0.048 0.000 2.469 244 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 244 F C -0.439 175.373 175.800 0.021 0.000 1.103 244 F CA -0.768 57.242 58.000 0.016 0.000 0.979 244 F CB 1.178 40.178 39.000 0.000 0.000 1.137 244 F HN 0.631 nan 8.300 nan 0.000 0.463 245 Y N 3.433 123.810 120.300 0.129 0.000 2.721 245 Y HA 0.343 4.892 4.550 -0.000 0.000 0.328 245 Y C -0.443 175.400 175.900 -0.096 0.000 1.003 245 Y CA -0.633 57.486 58.100 0.033 0.000 1.275 245 Y CB 0.371 38.836 38.460 0.008 0.000 1.097 245 Y HN 0.688 nan 8.280 nan 0.000 0.514 246 N N 2.932 121.610 118.700 -0.037 0.000 2.319 246 N HA 0.812 5.551 4.740 -0.000 0.000 0.305 246 N C -0.650 174.708 175.510 -0.254 0.000 1.103 246 N CA -0.118 52.764 53.050 -0.281 0.000 0.815 246 N CB 1.994 39.944 38.487 -0.894 0.000 1.288 246 N HN 0.730 nan 8.380 nan 0.000 0.493 247 G N -0.232 108.415 108.800 -0.254 0.000 2.488 247 G HA2 0.348 4.308 3.960 -0.000 0.000 0.301 247 G HA3 0.348 4.308 3.960 -0.000 0.000 0.301 247 G C -1.119 173.627 174.900 -0.256 0.000 1.339 247 G CA -0.286 44.615 45.100 -0.332 0.000 0.803 247 G HN 0.769 nan 8.290 nan 0.000 0.482 248 V N -1.415 118.353 119.914 -0.244 0.000 2.843 248 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 248 V C 0.232 176.250 176.094 -0.126 0.000 1.065 248 V CA -0.512 61.685 62.300 -0.171 0.000 1.116 248 V CB 0.620 32.362 31.823 -0.135 0.000 0.968 248 V HN 0.673 nan 8.190 nan 0.000 0.487 249 R N 4.659 125.097 120.500 -0.103 0.000 2.202 249 R HA 0.749 5.089 4.340 -0.000 0.000 0.334 249 R C -0.060 176.192 176.300 -0.081 0.000 1.036 249 R CA -0.119 55.928 56.100 -0.089 0.000 0.878 249 R CB 0.852 31.113 30.300 -0.066 0.000 1.067 249 R HN 0.919 nan 8.270 nan 0.000 0.457 250 I N -2.373 118.139 120.570 -0.097 0.000 3.145 250 I HA 0.574 4.744 4.170 -0.000 0.000 0.313 250 I C -0.151 175.906 176.117 -0.100 0.000 1.122 250 I CA -1.105 60.146 61.300 -0.083 0.000 0.987 250 I CB 2.277 40.230 38.000 -0.078 0.000 1.236 250 I HN 0.309 nan 8.210 nan 0.000 0.453 251 T N -0.517 113.998 114.554 -0.064 0.000 2.909 251 T HA 0.323 4.673 4.350 -0.000 0.000 0.286 251 T C 0.873 175.546 174.700 -0.044 0.000 1.002 251 T CA 0.220 62.303 62.100 -0.029 0.000 1.074 251 T CB 0.537 69.415 68.868 0.017 0.000 0.984 251 T HN 0.703 nan 8.240 nan 0.000 0.495 252 H N 1.737 120.777 119.070 -0.051 0.000 2.321 252 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 252 H C 2.362 177.672 175.328 -0.029 0.000 1.102 252 H CA 2.619 58.632 56.048 -0.057 0.000 1.266 252 H CB 0.187 29.913 29.762 -0.060 0.000 1.363 252 H HN 0.636 nan 8.280 nan 0.000 0.492 253 Q N -0.394 119.481 119.800 0.124 0.000 2.167 253 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 253 Q C 2.110 178.151 176.000 0.068 0.000 0.970 253 Q CA 1.028 56.883 55.803 0.087 0.000 0.855 253 Q CB 0.128 28.903 28.738 0.062 0.000 0.911 253 Q HN 0.356 nan 8.270 nan 0.000 0.438 254 E N 0.432 120.657 120.200 0.041 0.000 2.106 254 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 254 E C 1.919 178.537 176.600 0.031 0.000 0.984 254 E CA 1.147 57.564 56.400 0.030 0.000 0.806 254 E CB -0.129 29.573 29.700 0.003 0.000 0.750 254 E HN 0.294 nan 8.360 nan 0.000 0.458 255 V N -0.419 119.491 119.914 -0.007 0.000 2.488 255 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 255 V C 1.521 177.614 176.094 -0.002 0.000 1.046 255 V CA 1.996 64.268 62.300 -0.048 0.000 1.053 255 V CB -0.425 31.304 31.823 -0.156 0.000 0.679 255 V HN -0.044 nan 8.190 nan 0.000 0.458 256 D N 1.428 121.866 120.400 0.063 0.000 2.182 256 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 256 D C 2.294 178.857 176.300 0.439 0.000 0.986 256 D CA 1.976 56.133 54.000 0.262 0.000 0.847 256 D CB -0.123 40.803 40.800 0.209 0.000 0.942 256 D HN 0.644 nan 8.370 nan 0.000 0.467 257 S N -0.005 115.841 115.700 0.244 0.000 2.517 257 S HA 0.048 4.518 4.470 -0.000 0.000 0.214 257 S C 1.029 175.725 174.600 0.160 0.000 0.991 257 S CA -0.276 58.033 58.200 0.183 0.000 0.906 257 S CB 0.475 63.737 63.200 0.104 0.000 0.789 257 S HN 0.321 nan 8.310 nan 0.000 0.513 258 R N 1.655 122.266 120.500 0.185 0.000 2.531 258 R HA 0.413 4.753 4.340 -0.000 0.000 0.260 258 R C -0.575 175.845 176.300 0.200 0.000 1.144 258 R CA -0.847 55.338 56.100 0.142 0.000 1.171 258 R CB 0.016 30.381 30.300 0.108 0.000 1.199 258 R HN -0.079 nan 8.270 nan 0.000 0.594 259 D N -0.467 120.011 120.400 0.129 0.000 2.525 259 D HA -0.128 4.512 4.640 -0.000 0.000 0.235 259 D C -0.065 176.400 176.300 0.274 0.000 1.137 259 D CA 0.073 54.151 54.000 0.129 0.000 0.868 259 D CB 0.370 41.217 40.800 0.078 0.000 1.180 259 D HN 0.486 nan 8.370 nan 0.000 0.465 260 W N 2.772 124.079 121.300 0.012 0.000 2.905 260 W HA 0.213 4.873 4.660 0.000 0.000 0.251 260 W C 2.047 178.576 176.519 0.016 0.000 1.305 260 W CA 0.202 57.556 57.345 0.014 0.000 1.465 260 W CB -0.949 28.522 29.460 0.019 0.000 1.122 260 W HN 0.607 nan 8.180 nan 0.000 0.659 261 A N -0.310 122.646 122.820 0.226 0.000 2.259 261 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 261 A C 1.695 179.339 177.584 0.101 0.000 1.178 261 A CA 0.959 53.081 52.037 0.141 0.000 0.734 261 A CB -0.596 18.463 19.000 0.098 0.000 0.774 261 A HN 0.275 nan 8.150 nan 0.000 0.481 262 L N -0.948 120.336 121.223 0.101 0.000 2.693 262 L HA 0.144 4.484 4.340 -0.000 0.000 0.235 262 L C 0.535 177.418 176.870 0.022 0.000 1.127 262 L CA -0.167 54.707 54.840 0.056 0.000 0.914 262 L CB 0.106 42.199 42.059 0.055 0.000 1.193 262 L HN 0.192 nan 8.230 nan 0.000 0.502 263 N N 0.365 119.070 118.700 0.008 0.000 2.279 263 N HA 0.077 4.817 4.740 -0.000 0.000 0.226 263 N C 1.713 177.192 175.510 -0.053 0.000 1.126 263 N CA 0.424 53.436 53.050 -0.063 0.000 0.846 263 N CB 0.593 38.978 38.487 -0.171 0.000 1.050 263 N HN 0.172 nan 8.380 nan 0.000 0.502 264 G N 1.255 110.053 108.800 -0.004 0.000 2.507 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.221 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.221 264 G C 1.156 176.043 174.900 -0.021 0.000 1.119 264 G CA 0.817 45.924 45.100 0.011 0.000 0.751 264 G HN 0.281 nan 8.290 nan 0.000 0.574 265 N N -0.289 118.399 118.700 -0.021 0.000 2.238 265 N HA 0.136 4.876 4.740 -0.000 0.000 0.235 265 N C 0.221 175.745 175.510 0.023 0.000 1.209 265 N CA 0.166 53.229 53.050 0.022 0.000 0.879 265 N CB 0.776 39.283 38.487 0.034 0.000 1.136 265 N HN 0.329 nan 8.380 nan 0.000 0.517 266 T N -0.706 113.799 114.554 -0.081 0.000 2.897 266 T HA 0.559 4.909 4.350 -0.000 0.000 0.294 266 T C -0.128 174.434 174.700 -0.229 0.000 1.004 266 T CA -0.546 61.470 62.100 -0.139 0.000 1.106 266 T CB 1.570 70.340 68.868 -0.164 0.000 0.949 266 T HN 0.011 nan 8.240 nan 0.000 0.520 267 L N 2.043 123.082 121.223 -0.306 0.000 2.505 267 L HA 0.595 4.934 4.340 -0.000 0.000 0.266 267 L C -0.203 176.487 176.870 -0.299 0.000 0.954 267 L CA -0.442 54.145 54.840 -0.422 0.000 0.852 267 L CB 2.302 43.751 42.059 -1.017 0.000 1.282 267 L HN 0.928 nan 8.230 nan 0.000 0.403 268 S N 4.056 119.657 115.700 -0.164 0.000 2.528 268 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 268 S C 0.652 175.153 174.600 -0.165 0.000 1.297 268 S CA -0.355 57.713 58.200 -0.221 0.000 1.052 268 S CB 0.769 63.836 63.200 -0.222 0.000 0.917 268 S HN 0.768 nan 8.310 nan 0.000 0.492 269 L N 3.891 125.028 121.223 -0.144 0.000 2.189 269 L HA 0.414 4.754 4.340 -0.000 0.000 0.199 269 L C 0.029 176.882 176.870 -0.029 0.000 1.074 269 L CA 1.812 56.604 54.840 -0.081 0.000 0.783 269 L CB -0.557 41.458 42.059 -0.074 0.000 0.955 269 L HN 0.963 nan 8.230 nan 0.000 0.460 270 D N -3.300 117.104 120.400 0.006 0.000 2.665 270 D HA 0.107 4.747 4.640 -0.000 0.000 0.287 270 D C 0.593 176.966 176.300 0.122 0.000 1.266 270 D CA 0.018 54.038 54.000 0.032 0.000 0.830 270 D CB 0.032 40.842 40.800 0.017 0.000 1.356 270 D HN 0.030 nan 8.370 nan 0.000 0.437 271 E N 0.272 120.482 120.200 0.018 0.000 2.233 271 E HA -0.302 4.047 4.350 -0.000 0.000 0.199 271 E C 0.522 177.091 176.600 -0.052 0.000 1.004 271 E CA 1.733 58.084 56.400 -0.081 0.000 0.819 271 E CB -0.171 29.474 29.700 -0.093 0.000 0.738 271 E HN 0.600 nan 8.360 nan 0.000 0.478 272 E N 0.124 120.375 120.200 0.084 0.000 2.244 272 E HA 0.116 4.465 4.350 -0.000 0.000 0.196 272 E C 0.063 176.789 176.600 0.210 0.000 0.939 272 E CA 0.956 57.434 56.400 0.130 0.000 0.884 272 E CB 0.591 30.322 29.700 0.052 0.000 0.850 272 E HN 0.231 nan 8.360 nan 0.000 0.481 273 T N 0.163 114.778 114.554 0.102 0.000 2.895 273 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 273 T C -0.415 174.148 174.700 -0.228 0.000 1.014 273 T CA -0.778 61.292 62.100 -0.049 0.000 1.037 273 T CB 2.190 71.030 68.868 -0.046 0.000 1.006 273 T HN -0.241 nan 8.240 nan 0.000 0.468 274 V N 3.424 123.152 119.914 -0.310 0.000 2.540 274 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 274 V C -0.508 175.460 176.094 -0.210 0.000 1.035 274 V CA -1.023 61.072 62.300 -0.343 0.000 0.873 274 V CB 1.621 33.168 31.823 -0.460 0.000 0.992 274 V HN 0.742 nan 8.190 nan 0.000 0.428 275 I N 3.938 124.392 120.570 -0.193 0.000 2.365 275 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 275 I C -0.120 175.938 176.117 -0.099 0.000 1.004 275 I CA -0.088 61.135 61.300 -0.129 0.000 1.311 275 I CB 1.196 39.141 38.000 -0.093 0.000 1.401 275 I HN 0.649 nan 8.210 nan 0.000 0.491 276 D N 4.794 125.146 120.400 -0.081 0.000 2.601 276 D HA 0.526 5.166 4.640 -0.000 0.000 0.230 276 D C -1.241 175.003 176.300 -0.094 0.000 1.106 276 D CA -0.388 53.576 54.000 -0.060 0.000 0.873 276 D CB 2.510 43.261 40.800 -0.081 0.000 1.515 276 D HN 0.120 nan 8.370 nan 0.000 0.468 277 V N 4.779 124.630 119.914 -0.105 0.000 2.315 277 V HA 0.323 4.443 4.120 -0.000 0.000 0.265 277 V C -1.759 174.271 176.094 -0.107 0.000 1.019 277 V CA -0.976 61.188 62.300 -0.227 0.000 0.824 277 V CB 0.826 32.344 31.823 -0.509 0.000 1.072 277 V HN 0.491 nan 8.190 nan 0.000 0.448 278 P HA 0.262 nan 4.420 nan 0.000 0.330 278 P C 0.809 178.101 177.300 -0.013 0.000 1.414 278 P CA 0.177 63.272 63.100 -0.008 0.000 0.878 278 P CB 0.926 32.631 31.700 0.009 0.000 2.176 279 E N -0.157 120.023 120.200 -0.034 0.000 3.668 279 E HA -0.234 4.116 4.350 -0.000 0.000 0.448 279 E C -1.285 175.214 176.600 -0.169 0.000 1.659 279 E CA 1.862 58.181 56.400 -0.136 0.000 1.600 279 E CB -2.424 27.159 29.700 -0.195 0.000 1.422 279 E HN 0.490 nan 8.360 nan 0.000 0.389 280 P HA 0.074 nan 4.420 nan 0.000 0.275 280 P C 0.112 177.362 177.300 -0.084 0.000 1.310 280 P CA 0.634 63.684 63.100 -0.083 0.000 0.904 280 P CB 0.058 31.646 31.700 -0.186 0.000 1.381 281 Y N 1.641 121.968 120.300 0.044 0.000 2.632 281 Y HA -0.028 4.522 4.550 -0.000 0.000 0.301 281 Y C 2.064 177.957 175.900 -0.012 0.000 1.172 281 Y CA 0.282 58.391 58.100 0.016 0.000 1.328 281 Y CB -0.925 37.413 38.460 -0.202 0.000 1.016 281 Y HN 0.104 nan 8.280 nan 0.000 0.529 282 N N -0.163 118.530 118.700 -0.011 0.000 2.461 282 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 282 N C -0.683 174.685 175.510 -0.237 0.000 1.134 282 N CA 0.301 53.294 53.050 -0.095 0.000 0.878 282 N CB -0.584 37.802 38.487 -0.169 0.000 0.972 282 N HN 0.375 nan 8.380 nan 0.000 0.456 283 H N 0.139 119.302 119.070 0.155 0.000 2.489 283 H HA 0.209 4.765 4.556 -0.000 0.000 0.322 283 H C 1.398 176.829 175.328 0.172 0.000 1.091 283 H CA -0.673 55.454 56.048 0.131 0.000 1.291 283 H CB 2.293 32.100 29.762 0.075 0.000 1.436 283 H HN -0.066 nan 8.280 nan 0.000 0.480 284 V N 0.568 120.610 119.914 0.213 0.000 3.217 284 V HA -0.127 3.993 4.120 -0.000 0.000 0.264 284 V C 1.437 177.622 176.094 0.152 0.000 1.135 284 V CA 1.643 64.045 62.300 0.170 0.000 1.142 284 V CB -0.457 31.429 31.823 0.104 0.000 0.754 284 V HN 0.729 nan 8.190 nan 0.000 0.484 285 S N -0.325 115.472 115.700 0.161 0.000 2.561 285 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 285 S C 1.617 176.303 174.600 0.143 0.000 0.977 285 S CA 0.807 59.078 58.200 0.119 0.000 0.926 285 S CB -0.129 63.124 63.200 0.089 0.000 0.769 285 S HN 0.601 nan 8.310 nan 0.000 0.533 286 K N -0.226 120.302 120.400 0.213 0.000 2.365 286 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 286 K C -0.492 176.352 176.600 0.407 0.000 1.079 286 K CA 0.197 56.644 56.287 0.266 0.000 0.979 286 K CB 0.364 33.014 32.500 0.249 0.000 0.929 286 K HN 0.496 nan 8.250 nan 0.000 0.523 287 Y N -0.598 119.832 120.300 0.217 0.000 2.399 287 Y HA 0.274 4.824 4.550 -0.000 0.000 0.327 287 Y C -0.780 175.217 175.900 0.161 0.000 1.111 287 Y CA -1.750 56.459 58.100 0.181 0.000 1.047 287 Y CB 1.307 39.880 38.460 0.187 0.000 1.259 287 Y HN 0.109 nan 8.280 nan 0.000 0.434 288 C N 2.967 121.905 119.300 -0.603 0.000 3.692 288 C HA 0.706 5.166 4.460 -0.000 0.000 0.277 288 C C 1.616 176.344 174.990 -0.437 0.000 2.095 288 C CA 0.332 59.109 59.018 -0.402 0.000 1.666 288 C CB -0.559 27.119 27.740 -0.103 0.000 3.354 288 C HN 0.983 nan 8.230 nan 0.000 0.474 289 A N 2.173 124.500 122.820 -0.822 0.000 1.902 289 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 289 A C 1.317 178.964 177.584 0.105 0.000 1.181 289 A CA 2.005 53.937 52.037 -0.174 0.000 0.623 289 A CB -0.538 18.530 19.000 0.112 0.000 0.818 289 A HN 1.407 nan 8.150 nan 0.000 0.443 290 S N -2.799 112.829 115.700 -0.120 0.000 2.599 290 S HA 0.702 5.172 4.470 -0.000 0.000 0.287 290 S C -0.166 174.504 174.600 0.117 0.000 1.105 290 S CA -0.624 57.631 58.200 0.092 0.000 0.899 290 S CB 1.491 64.636 63.200 -0.091 0.000 1.100 290 S HN 0.184 nan 8.310 nan 0.000 0.482 291 L N 1.142 122.389 121.223 0.039 0.000 2.966 291 L HA 0.370 4.710 4.340 -0.000 0.000 0.262 291 L C 2.380 179.063 176.870 -0.311 0.000 1.165 291 L CA 0.118 54.860 54.840 -0.163 0.000 0.978 291 L CB -0.371 41.615 42.059 -0.121 0.000 1.337 291 L HN 0.964 nan 8.230 nan 0.000 0.563 292 G N 1.442 110.162 108.800 -0.134 0.000 2.656 292 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.223 292 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.223 292 G C 1.284 176.015 174.900 -0.282 0.000 1.130 292 G CA 1.580 46.618 45.100 -0.104 0.000 0.758 292 G HN 0.649 nan 8.290 nan 0.000 0.608 293 H N -0.133 118.493 119.070 -0.740 0.000 2.567 293 H HA 0.199 4.754 4.556 -0.000 0.000 0.276 293 H C 1.505 176.745 175.328 -0.147 0.000 1.016 293 H CA 1.046 56.751 56.048 -0.573 0.000 1.186 293 H CB 0.032 29.479 29.762 -0.524 0.000 1.351 293 H HN 0.262 nan 8.280 nan 0.000 0.605 294 K N 0.839 121.002 120.400 -0.395 0.000 2.334 294 K HA 0.273 4.593 4.320 -0.000 0.000 0.195 294 K C 0.953 177.501 176.600 -0.086 0.000 1.045 294 K CA 0.422 56.567 56.287 -0.236 0.000 1.004 294 K CB 0.486 32.809 32.500 -0.294 0.000 0.837 294 K HN 0.280 nan 8.250 nan 0.000 0.510 295 A N 2.323 125.115 122.820 -0.048 0.000 2.546 295 A HA 0.050 4.369 4.320 -0.000 0.000 0.243 295 A C -0.014 177.620 177.584 0.083 0.000 1.063 295 A CA 0.113 52.129 52.037 -0.034 0.000 0.757 295 A CB -0.399 18.580 19.000 -0.035 0.000 0.991 295 A HN 0.327 nan 8.150 nan 0.000 0.503 296 N N 0.264 118.934 118.700 -0.051 0.000 2.413 296 N HA 0.221 4.961 4.740 -0.000 0.000 0.266 296 N C -0.088 175.251 175.510 -0.284 0.000 1.238 296 N CA -0.574 52.437 53.050 -0.067 0.000 0.972 296 N CB 0.371 38.773 38.487 -0.142 0.000 1.210 296 N HN 0.830 nan 8.380 nan 0.000 0.547 297 H N 0.269 118.893 119.070 -0.744 0.000 2.646 297 H HA 0.249 4.805 4.556 -0.000 0.000 0.325 297 H C -0.987 173.961 175.328 -0.634 0.000 1.075 297 H CA -0.059 55.362 56.048 -1.044 0.000 1.421 297 H CB 0.582 29.476 29.762 -1.446 0.000 1.461 297 H HN 0.542 nan 8.280 nan 0.000 0.525 298 S N 3.989 118.892 115.700 -1.327 0.000 2.564 298 S HA 0.210 4.680 4.470 -0.000 0.000 0.274 298 S C 0.124 174.001 174.600 -1.205 0.000 1.124 298 S CA -0.841 56.608 58.200 -1.252 0.000 0.869 298 S CB 0.717 63.590 63.200 -0.545 0.000 1.105 298 S HN 0.431 nan 8.310 nan 0.000 0.472 299 F N 1.988 121.671 119.950 -0.445 0.000 2.494 299 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 299 F C 1.778 177.497 175.800 -0.135 0.000 1.106 299 F CA 1.111 59.017 58.000 -0.157 0.000 1.452 299 F CB -0.337 38.642 39.000 -0.035 0.000 1.085 299 F HN 0.807 nan 8.300 nan 0.000 0.569 300 T N -1.131 113.373 114.554 -0.084 0.000 3.305 300 T HA 0.348 4.697 4.350 -0.000 0.000 0.348 300 T C -2.593 172.025 174.700 -0.138 0.000 1.394 300 T CA -1.746 60.318 62.100 -0.059 0.000 1.549 300 T CB 1.284 70.137 68.868 -0.024 0.000 0.962 300 T HN -0.198 nan 8.240 nan 0.000 0.609 301 P HA 0.350 nan 4.420 nan 0.000 0.278 301 P C -0.202 177.008 177.300 -0.150 0.000 1.258 301 P CA -0.541 62.435 63.100 -0.205 0.000 0.811 301 P CB 1.074 32.631 31.700 -0.239 0.000 1.063 302 N N -0.923 117.682 118.700 -0.158 0.000 2.236 302 N HA 0.109 4.849 4.740 -0.000 0.000 0.196 302 N C -0.069 175.372 175.510 -0.115 0.000 1.114 302 N CA 0.033 53.013 53.050 -0.117 0.000 0.859 302 N CB -0.336 38.083 38.487 -0.113 0.000 0.982 302 N HN 0.224 nan 8.380 nan 0.000 0.493 303 C N -0.279 118.930 119.300 -0.153 0.000 3.044 303 C HA 0.629 5.089 4.460 -0.000 0.000 0.315 303 C C -0.313 174.577 174.990 -0.167 0.000 1.320 303 C CA -1.206 57.727 59.018 -0.142 0.000 1.582 303 C CB 1.343 28.990 27.740 -0.155 0.000 2.039 303 C HN 0.316 nan 8.230 nan 0.000 0.466 304 I N 0.405 120.905 120.570 -0.118 0.000 2.689 304 I HA 0.456 4.626 4.170 -0.000 0.000 0.299 304 I C -1.248 174.848 176.117 -0.036 0.000 1.059 304 I CA -0.475 60.767 61.300 -0.096 0.000 1.055 304 I CB 1.486 39.487 38.000 0.003 0.000 1.243 304 I HN 0.612 nan 8.210 nan 0.000 0.425 305 Y N 4.325 124.642 120.300 0.029 0.000 2.346 305 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 305 Y C 0.201 176.155 175.900 0.090 0.000 1.178 305 Y CA 0.040 58.167 58.100 0.045 0.000 1.331 305 Y CB 0.381 38.836 38.460 -0.008 0.000 1.253 305 Y HN 0.443 nan 8.280 nan 0.000 0.529 306 D N 0.603 121.181 120.400 0.296 0.000 2.626 306 D HA 0.398 5.038 4.640 -0.000 0.000 0.278 306 D C -1.012 175.439 176.300 0.253 0.000 1.211 306 D CA -0.660 53.483 54.000 0.239 0.000 0.903 306 D CB 1.424 42.359 40.800 0.225 0.000 1.408 306 D HN 0.210 nan 8.370 nan 0.000 0.454 307 M N 1.022 120.754 119.600 0.220 0.000 2.255 307 M HA 0.417 4.896 4.480 -0.000 0.000 0.336 307 M C -0.518 175.968 176.300 0.310 0.000 1.135 307 M CA -0.363 55.061 55.300 0.207 0.000 1.145 307 M CB 0.410 33.080 32.600 0.117 0.000 1.473 307 M HN 0.423 nan 8.290 nan 0.000 0.462 308 F N 0.355 120.385 119.950 0.134 0.000 2.608 308 F HA 0.515 5.041 4.527 -0.000 0.000 0.309 308 F C -1.209 174.626 175.800 0.058 0.000 1.103 308 F CA -0.826 57.267 58.000 0.155 0.000 0.954 308 F CB 1.458 40.644 39.000 0.310 0.000 1.267 308 F HN 0.186 nan 8.300 nan 0.000 0.444 309 V N 4.964 124.460 119.914 -0.697 0.000 2.277 309 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 309 V C -0.648 175.161 176.094 -0.475 0.000 1.036 309 V CA -0.418 61.561 62.300 -0.535 0.000 0.821 309 V CB 0.450 31.720 31.823 -0.923 0.000 1.052 309 V HN 0.732 nan 8.190 nan 0.000 0.462 310 H N 7.492 126.487 119.070 -0.125 0.000 2.458 310 H HA 0.416 4.972 4.556 -0.000 0.000 0.330 310 H C -1.535 173.620 175.328 -0.288 0.000 1.111 310 H CA -1.806 54.160 56.048 -0.137 0.000 1.245 310 H CB 2.490 32.298 29.762 0.077 0.000 1.456 310 H HN 0.305 nan 8.280 nan 0.000 0.488 311 P HA -0.119 nan 4.420 nan 0.000 0.223 311 P C 1.055 178.377 177.300 0.037 0.000 1.151 311 P CA 1.069 63.968 63.100 -0.334 0.000 0.787 311 P CB 0.449 31.780 31.700 -0.616 0.000 0.788 312 R N -1.431 119.174 120.500 0.174 0.000 2.142 312 R HA 0.109 4.449 4.340 -0.000 0.000 0.204 312 R C 1.791 178.040 176.300 -0.084 0.000 1.059 312 R CA 0.495 56.554 56.100 -0.068 0.000 1.055 312 R CB -0.398 29.632 30.300 -0.450 0.000 0.976 312 R HN -0.069 nan 8.270 nan 0.000 0.483 313 F N 1.019 120.988 119.950 0.032 0.000 2.416 313 F HA 0.367 4.894 4.527 -0.000 0.000 0.296 313 F C 1.516 177.354 175.800 0.063 0.000 1.099 313 F CA 0.825 58.776 58.000 -0.081 0.000 1.427 313 F CB -0.328 38.483 39.000 -0.314 0.000 1.079 313 F HN 0.388 nan 8.300 nan 0.000 0.536 314 G N -0.023 109.010 108.800 0.389 0.000 2.681 314 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 314 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 314 G C -2.820 172.206 174.900 0.209 0.000 1.353 314 G CA -1.218 44.088 45.100 0.343 0.000 0.872 314 G HN 0.017 nan 8.290 nan 0.000 0.557 315 P HA 0.429 nan 4.420 nan 0.000 0.260 315 P C 0.278 177.639 177.300 0.102 0.000 1.207 315 P CA 0.715 63.862 63.100 0.078 0.000 0.780 315 P CB -0.136 31.591 31.700 0.045 0.000 0.789 316 I N -0.529 120.131 120.570 0.150 0.000 3.486 316 I HA 0.597 4.767 4.170 -0.000 0.000 0.316 316 I C -0.895 175.344 176.117 0.203 0.000 1.230 316 I CA -1.371 60.016 61.300 0.145 0.000 0.948 316 I CB 1.646 39.730 38.000 0.140 0.000 1.340 316 I HN -0.101 nan 8.210 nan 0.000 0.474 317 K N 0.532 121.039 120.400 0.178 0.000 2.238 317 K HA 0.713 5.032 4.320 -0.000 0.000 0.239 317 K C -1.044 175.768 176.600 0.354 0.000 0.987 317 K CA -0.683 55.737 56.287 0.223 0.000 0.857 317 K CB 2.353 34.866 32.500 0.021 0.000 1.154 317 K HN 0.922 nan 8.250 nan 0.000 0.439 318 C N -0.976 118.549 119.300 0.375 0.000 2.771 318 C HA 0.729 5.189 4.460 -0.000 0.000 0.333 318 C C -0.109 175.053 174.990 0.286 0.000 1.267 318 C CA -1.062 58.138 59.018 0.303 0.000 1.721 318 C CB -0.011 27.878 27.740 0.248 0.000 2.222 318 C HN 0.749 nan 8.230 nan 0.000 0.485 319 I N 1.954 122.616 120.570 0.154 0.000 2.339 319 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 319 I C 0.200 176.345 176.117 0.047 0.000 0.994 319 I CA -0.131 61.241 61.300 0.120 0.000 1.191 319 I CB 0.898 38.929 38.000 0.051 0.000 1.343 319 I HN 0.758 nan 8.210 nan 0.000 0.458 320 R N 4.538 125.074 120.500 0.060 0.000 2.670 320 R HA 0.522 4.862 4.340 -0.000 0.000 0.289 320 R C -0.489 175.821 176.300 0.017 0.000 0.965 320 R CA -0.488 55.652 56.100 0.065 0.000 0.899 320 R CB 1.751 32.122 30.300 0.119 0.000 1.173 320 R HN 0.723 nan 8.270 nan 0.000 0.456 321 T N 1.137 115.699 114.554 0.014 0.000 2.899 321 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 321 T C 1.235 175.931 174.700 -0.006 0.000 1.033 321 T CA -0.643 61.448 62.100 -0.015 0.000 1.084 321 T CB 0.897 69.757 68.868 -0.014 0.000 0.979 321 T HN 0.590 nan 8.240 nan 0.000 0.532 322 L N 0.432 121.641 121.223 -0.024 0.000 2.470 322 L HA 0.297 4.637 4.340 -0.000 0.000 0.219 322 L C 1.379 178.242 176.870 -0.011 0.000 1.071 322 L CA 0.010 54.842 54.840 -0.014 0.000 0.850 322 L CB -0.091 41.951 42.059 -0.028 0.000 1.040 322 L HN 0.727 nan 8.230 nan 0.000 0.475 323 R N -0.512 119.976 120.500 -0.020 0.000 2.922 323 R HA 0.771 5.111 4.340 -0.000 0.000 0.256 323 R C -0.554 175.737 176.300 -0.014 0.000 1.138 323 R CA -0.695 55.396 56.100 -0.015 0.000 0.995 323 R CB 0.936 31.223 30.300 -0.022 0.000 1.226 323 R HN -0.160 nan 8.270 nan 0.000 0.481 324 A N 0.774 123.588 122.820 -0.010 0.000 2.466 324 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 324 A C -0.190 177.383 177.584 -0.018 0.000 1.074 324 A CA -0.175 51.856 52.037 -0.009 0.000 0.774 324 A CB 0.412 19.408 19.000 -0.006 0.000 1.015 324 A HN 0.361 nan 8.150 nan 0.000 0.498 325 V N 1.312 121.215 119.914 -0.018 0.000 3.078 325 V HA 0.461 4.581 4.120 -0.000 0.000 0.311 325 V C -0.720 175.365 176.094 -0.014 0.000 1.138 325 V CA -0.758 61.526 62.300 -0.027 0.000 1.007 325 V CB 2.237 34.035 31.823 -0.042 0.000 1.045 325 V HN 0.998 nan 8.190 nan 0.000 0.432 326 E N 1.185 121.380 120.200 -0.009 0.000 2.222 326 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 326 E C -0.009 176.607 176.600 0.026 0.000 0.963 326 E CA -0.611 55.794 56.400 0.009 0.000 0.837 326 E CB 1.672 31.380 29.700 0.014 0.000 1.183 326 E HN 0.861 nan 8.360 nan 0.000 0.403 327 A N 1.527 124.369 122.820 0.036 0.000 2.540 327 A HA 0.124 4.444 4.320 -0.000 0.000 0.239 327 A C 0.245 177.887 177.584 0.098 0.000 1.061 327 A CA 0.543 52.619 52.037 0.066 0.000 0.758 327 A CB -0.163 18.871 19.000 0.055 0.000 0.991 327 A HN 0.722 nan 8.150 nan 0.000 0.502 328 D N -0.674 119.826 120.400 0.166 0.000 2.911 328 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 328 D C 0.305 176.746 176.300 0.236 0.000 1.041 328 D CA 1.673 55.808 54.000 0.225 0.000 1.013 328 D CB -1.010 39.889 40.800 0.164 0.000 1.093 328 D HN 0.938 nan 8.370 nan 0.000 0.431 329 E N 1.319 121.590 120.200 0.119 0.000 2.338 329 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 329 E C 0.083 176.638 176.600 -0.075 0.000 1.029 329 E CA -0.214 56.214 56.400 0.046 0.000 0.872 329 E CB 0.797 30.488 29.700 -0.015 0.000 1.015 329 E HN 0.138 nan 8.360 nan 0.000 0.417 330 E N 3.868 123.930 120.200 -0.230 0.000 2.360 330 E HA 0.088 4.438 4.350 -0.000 0.000 0.269 330 E C -0.775 175.542 176.600 -0.471 0.000 1.022 330 E CA -0.319 55.629 56.400 -0.753 0.000 0.887 330 E CB 0.615 29.839 29.700 -0.793 0.000 0.990 330 E HN 0.455 nan 8.360 nan 0.000 0.426 331 L N 4.540 125.462 121.223 -0.502 0.000 2.276 331 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 331 L C 0.107 176.788 176.870 -0.314 0.000 1.061 331 L CA -0.448 54.196 54.840 -0.328 0.000 0.807 331 L CB 1.175 43.073 42.059 -0.269 0.000 1.177 331 L HN 0.660 nan 8.230 nan 0.000 0.429 332 T N 0.266 114.656 114.554 -0.274 0.000 2.906 332 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 332 T C -0.402 174.119 174.700 -0.298 0.000 1.075 332 T CA -0.813 61.111 62.100 -0.294 0.000 1.005 332 T CB 2.199 70.869 68.868 -0.330 0.000 1.136 332 T HN 0.379 nan 8.240 nan 0.000 0.498 333 V N -1.977 117.734 119.914 -0.338 0.000 3.078 333 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 333 V C -0.084 175.812 176.094 -0.330 0.000 1.138 333 V CA -1.602 60.464 62.300 -0.390 0.000 1.007 333 V CB 1.303 32.660 31.823 -0.777 0.000 1.045 333 V HN 1.411 nan 8.190 nan 0.000 0.432 334 A N 2.978 125.656 122.820 -0.237 0.000 2.395 334 A HA 0.547 4.867 4.320 -0.000 0.000 0.286 334 A C -0.168 177.510 177.584 0.156 0.000 1.193 334 A CA -0.300 51.675 52.037 -0.104 0.000 0.852 334 A CB -0.625 18.351 19.000 -0.041 0.000 1.118 334 A HN 0.839 nan 8.150 nan 0.000 0.524 335 Y N 0.912 121.354 120.300 0.236 0.000 2.296 335 Y HA 0.309 4.859 4.550 -0.000 0.000 0.343 335 Y C 1.721 177.536 175.900 -0.142 0.000 1.292 335 Y CA 0.165 58.251 58.100 -0.024 0.000 1.490 335 Y CB 0.699 39.113 38.460 -0.076 0.000 1.359 335 Y HN 0.987 nan 8.280 nan 0.000 0.599 336 G N 0.507 109.232 108.800 -0.125 0.000 2.166 336 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 336 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 336 G C -0.462 174.588 174.900 0.249 0.000 0.986 336 G CA 0.204 45.303 45.100 -0.003 0.000 0.683 336 G HN 0.795 nan 8.290 nan 0.000 0.527 337 Y N 0.000 120.391 120.300 0.152 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.178 58.100 0.131 0.000 1.940 337 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758