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 1vyh_1_K DATA FIRST_RESID 92 DATA SEQUENCE KEWIPRPPEK YALSGHRSPV TRVIFHPVFS VMVSASEDAT IKVWDYETGD DATA SEQUENCE FERTLKGHTD SVQDISFDHS GKLLASCSAD MTIKLWDFQG FECIRTMHGH DATA SEQUENCE DHNVSSVSIM PNGDHIVSAS RDKTIKMWEV QTGYCVKTFT GHREWVRMVR DATA SEQUENCE PNQDGTLIAS CSNDQTVRVW VVATKECKAE LREHRHVVEC ISWAPESSYS DATA SEQUENCE SISEATGSEX XXXXXXGPFL LSGSRDKTIK MWDVSTGMCL MTLVGHDNWV DATA SEQUENCE RGVLFHSGGK FILSCADDKT LRVWDYKNKR CMKTLNAHEH FVTSLDFHKT DATA SEQUENCE APYVVTGSVD QTVKVWE 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 92 K HA 0.000 nan 4.320 nan 0.000 0.191 92 K C 0.000 176.457 176.600 -0.238 0.000 0.988 92 K CA 0.000 56.163 56.287 -0.208 0.000 0.838 92 K CB 0.000 32.330 32.500 -0.284 0.000 1.064 93 E N 0.127 120.274 120.200 -0.087 0.000 2.447 93 E HA 0.504 4.854 4.350 -0.000 0.000 0.259 93 E C -0.230 176.463 176.600 0.155 0.000 1.196 93 E CA 0.504 56.937 56.400 0.056 0.000 0.995 93 E CB 0.377 30.136 29.700 0.098 0.000 0.974 93 E HN 0.753 nan 8.360 nan 0.000 0.465 94 W N -0.660 120.785 121.300 0.242 0.000 3.033 94 W HA 0.554 5.213 4.660 -0.000 0.000 0.336 94 W C -0.705 175.918 176.519 0.174 0.000 1.173 94 W CA -1.314 56.181 57.345 0.250 0.000 1.185 94 W CB 1.386 31.113 29.460 0.445 0.000 1.425 94 W HN 0.556 nan 8.180 nan 0.000 0.536 95 I N 5.594 126.425 120.570 0.436 0.000 2.297 95 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 95 I C -1.368 174.794 176.117 0.075 0.000 1.033 95 I CA -1.488 59.911 61.300 0.166 0.000 1.253 95 I CB 1.386 39.464 38.000 0.129 0.000 1.396 95 I HN 0.093 nan 8.210 nan 0.000 0.476 96 P HA 0.154 nan 4.420 nan 0.000 0.261 96 P C 0.143 177.472 177.300 0.048 0.000 1.268 96 P CA 0.216 63.359 63.100 0.071 0.000 0.833 96 P CB 0.293 31.969 31.700 -0.039 0.000 1.231 97 R N -1.471 119.058 120.500 0.049 0.000 1.895 97 R HA 0.436 4.776 4.340 -0.000 0.000 0.129 97 R C -1.399 175.002 176.300 0.169 0.000 2.021 97 R CA -0.533 55.603 56.100 0.060 0.000 1.709 97 R CB -2.199 28.104 30.300 0.005 0.000 1.397 97 R HN -0.227 nan 8.270 nan 0.000 0.484 98 P HA -0.203 nan 4.420 nan 0.000 0.299 98 P C -2.443 174.959 177.300 0.169 0.000 1.968 98 P CA 0.647 63.810 63.100 0.105 0.000 1.764 98 P CB -0.803 30.931 31.700 0.058 0.000 0.242 99 P HA 0.233 nan 4.420 nan 0.000 0.294 99 P C -0.973 176.251 177.300 -0.127 0.000 1.294 99 P CA -0.516 62.620 63.100 0.060 0.000 0.827 99 P CB 0.390 32.091 31.700 0.002 0.000 0.992 100 E N 1.525 121.462 120.200 -0.439 0.000 2.900 100 E HA -0.117 4.233 4.350 -0.000 0.000 0.259 100 E C 0.077 176.370 176.600 -0.512 0.000 0.918 100 E CA 0.625 56.436 56.400 -0.982 0.000 0.960 100 E CB -0.032 28.869 29.700 -1.331 0.000 0.908 100 E HN 0.327 nan 8.360 nan 0.000 0.511 101 K N 1.891 122.027 120.400 -0.440 0.000 2.399 101 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 101 K C -1.064 175.297 176.600 -0.399 0.000 1.023 101 K CA -0.072 56.017 56.287 -0.330 0.000 1.127 101 K CB 0.322 32.680 32.500 -0.236 0.000 0.856 101 K HN 0.586 nan 8.250 nan 0.000 0.514 102 Y N -0.543 119.593 120.300 -0.274 0.000 2.333 102 Y HA 0.312 4.862 4.550 -0.000 0.000 0.319 102 Y C -1.441 174.283 175.900 -0.293 0.000 1.200 102 Y CA -1.219 56.751 58.100 -0.218 0.000 1.084 102 Y CB 1.889 40.263 38.460 -0.144 0.000 1.268 102 Y HN -0.127 nan 8.280 nan 0.000 0.422 103 A N 5.897 128.699 122.820 -0.030 0.000 2.293 103 A HA 0.723 5.043 4.320 -0.000 0.000 0.312 103 A C -1.401 176.091 177.584 -0.152 0.000 1.309 103 A CA -0.546 51.416 52.037 -0.125 0.000 0.839 103 A CB 0.245 19.178 19.000 -0.111 0.000 1.155 103 A HN 0.695 nan 8.150 nan 0.000 0.501 104 L N 3.211 124.253 121.223 -0.303 0.000 2.255 104 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 104 L C 0.811 177.476 176.870 -0.342 0.000 1.046 104 L CA -0.323 54.220 54.840 -0.495 0.000 0.816 104 L CB 1.249 42.632 42.059 -1.127 0.000 1.197 104 L HN 0.725 nan 8.230 nan 0.000 0.427 105 S N 1.488 117.132 115.700 -0.094 0.000 2.617 105 S HA 0.868 5.338 4.470 -0.000 0.000 0.283 105 S C 0.595 175.393 174.600 0.330 0.000 1.189 105 S CA 0.272 58.532 58.200 0.101 0.000 1.036 105 S CB 2.001 65.281 63.200 0.134 0.000 1.014 105 S HN 0.852 nan 8.310 nan 0.000 0.522 106 G N 1.078 110.097 108.800 0.365 0.000 3.859 106 G HA2 0.035 3.995 3.960 -0.000 0.000 0.198 106 G HA3 0.035 3.995 3.960 -0.000 0.000 0.198 106 G C 0.037 175.079 174.900 0.237 0.000 0.972 106 G CA -0.502 44.857 45.100 0.432 0.000 0.882 106 G HN 0.745 nan 8.290 nan 0.000 0.364 107 H N 0.586 119.831 119.070 0.292 0.000 2.822 107 H HA 0.322 4.878 4.556 -0.000 0.000 0.373 107 H C 0.733 176.140 175.328 0.131 0.000 1.223 107 H CA 0.551 56.713 56.048 0.191 0.000 1.436 107 H CB 0.969 30.834 29.762 0.172 0.000 1.439 107 H HN 0.134 nan 8.280 nan 0.000 0.618 108 R N 0.130 120.777 120.500 0.245 0.000 2.468 108 R HA 0.209 4.549 4.340 -0.000 0.000 0.280 108 R C -0.422 175.951 176.300 0.121 0.000 0.963 108 R CA 0.048 56.237 56.100 0.149 0.000 1.083 108 R CB 0.628 30.997 30.300 0.114 0.000 1.200 108 R HN 0.321 nan 8.270 nan 0.000 0.541 109 S N -0.248 115.530 115.700 0.129 0.000 2.586 109 S HA 0.242 4.712 4.470 -0.000 0.000 0.277 109 S C -2.835 171.782 174.600 0.027 0.000 1.131 109 S CA -1.147 57.096 58.200 0.071 0.000 0.848 109 S CB 1.394 64.635 63.200 0.069 0.000 1.091 109 S HN -0.144 nan 8.310 nan 0.000 0.453 110 P HA -0.040 nan 4.420 nan 0.000 0.266 110 P C -0.733 176.505 177.300 -0.103 0.000 1.162 110 P CA 0.135 63.203 63.100 -0.054 0.000 0.758 110 P CB 0.124 31.796 31.700 -0.046 0.000 0.774 111 V N 3.671 123.505 119.914 -0.134 0.000 2.607 111 V HA 0.125 4.245 4.120 -0.000 0.000 0.289 111 V C 1.436 177.451 176.094 -0.131 0.000 1.053 111 V CA 0.505 62.693 62.300 -0.187 0.000 0.996 111 V CB 0.906 32.635 31.823 -0.156 0.000 0.995 111 V HN 0.619 nan 8.190 nan 0.000 0.476 112 T N 3.320 117.799 114.554 -0.125 0.000 3.038 112 T HA 0.258 4.608 4.350 -0.000 0.000 0.244 112 T C 0.550 175.207 174.700 -0.073 0.000 1.016 112 T CA 0.119 62.169 62.100 -0.085 0.000 1.098 112 T CB 0.172 68.997 68.868 -0.072 0.000 0.954 112 T HN 0.367 nan 8.240 nan 0.000 0.469 113 R N 0.810 121.268 120.500 -0.070 0.000 2.668 113 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 113 R C -1.936 174.338 176.300 -0.044 0.000 1.019 113 R CA -0.697 55.371 56.100 -0.054 0.000 0.894 113 R CB 1.687 31.959 30.300 -0.046 0.000 1.228 113 R HN 0.035 nan 8.270 nan 0.000 0.460 114 V N 2.283 122.168 119.914 -0.049 0.000 2.680 114 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 114 V C -0.345 175.704 176.094 -0.076 0.000 1.052 114 V CA -0.885 61.378 62.300 -0.062 0.000 0.908 114 V CB 2.066 33.822 31.823 -0.110 0.000 1.001 114 V HN 0.676 nan 8.190 nan 0.000 0.431 115 I N 2.163 122.701 120.570 -0.053 0.000 2.752 115 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 115 I C -1.262 174.918 176.117 0.105 0.000 1.219 115 I CA -0.152 61.165 61.300 0.028 0.000 1.030 115 I CB 2.452 40.516 38.000 0.108 0.000 1.259 115 I HN 0.576 nan 8.210 nan 0.000 0.423 116 F N 4.787 124.822 119.950 0.140 0.000 2.399 116 F HA 0.361 4.888 4.527 -0.000 0.000 0.334 116 F C 0.503 176.396 175.800 0.156 0.000 1.097 116 F CA -0.606 57.423 58.000 0.050 0.000 1.076 116 F CB 0.971 39.828 39.000 -0.239 0.000 1.162 116 F HN 0.384 nan 8.300 nan 0.000 0.495 117 H N 5.072 124.302 119.070 0.267 0.000 2.722 117 H HA 0.113 4.669 4.556 -0.000 0.000 0.328 117 H C -1.841 173.480 175.328 -0.012 0.000 1.067 117 H CA -1.406 54.570 56.048 -0.120 0.000 1.447 117 H CB 1.805 31.517 29.762 -0.083 0.000 1.469 117 H HN 0.362 nan 8.280 nan 0.000 0.544 118 P HA -0.105 nan 4.420 nan 0.000 0.225 118 P C 0.804 178.058 177.300 -0.076 0.000 1.148 118 P CA 0.617 63.619 63.100 -0.162 0.000 0.779 118 P CB 0.620 32.161 31.700 -0.264 0.000 0.780 119 V N -3.475 116.425 119.914 -0.024 0.000 3.161 119 V HA 0.175 4.295 4.120 -0.000 0.000 0.221 119 V C 0.832 176.940 176.094 0.024 0.000 1.296 119 V CA 0.104 62.376 62.300 -0.048 0.000 1.306 119 V CB -0.559 31.098 31.823 -0.277 0.000 1.171 119 V HN -0.167 nan 8.190 nan 0.000 0.513 120 F N 1.854 122.020 119.950 0.359 0.000 2.406 120 F HA 0.202 4.729 4.527 -0.000 0.000 0.327 120 F C 1.450 177.288 175.800 0.062 0.000 1.153 120 F CA 0.178 58.217 58.000 0.066 0.000 1.218 120 F CB 0.714 39.602 39.000 -0.187 0.000 1.215 120 F HN 0.021 nan 8.300 nan 0.000 0.570 121 S N 0.752 116.539 115.700 0.146 0.000 3.227 121 S HA 0.285 4.755 4.470 -0.000 0.000 0.249 121 S C -0.245 174.090 174.600 -0.440 0.000 1.322 121 S CA -0.405 57.663 58.200 -0.220 0.000 1.253 121 S CB -0.793 62.235 63.200 -0.286 0.000 1.076 121 S HN 0.330 nan 8.310 nan 0.000 0.471 122 V N 2.294 122.232 119.914 0.040 0.000 2.962 122 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 122 V C -0.567 175.845 176.094 0.530 0.000 1.099 122 V CA -0.909 61.488 62.300 0.162 0.000 0.971 122 V CB 2.238 34.097 31.823 0.060 0.000 1.028 122 V HN 0.703 nan 8.190 nan 0.000 0.430 123 M N 5.093 125.028 119.600 0.558 0.000 2.501 123 M HA 0.712 5.192 4.480 -0.000 0.000 0.293 123 M C -2.384 174.227 176.300 0.520 0.000 1.192 123 M CA -0.399 55.247 55.300 0.577 0.000 0.886 123 M CB 2.035 34.962 32.600 0.546 0.000 1.710 123 M HN 0.395 nan 8.290 nan 0.000 0.457 124 V N 2.974 123.155 119.914 0.446 0.000 2.715 124 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 124 V C -0.298 175.969 176.094 0.289 0.000 1.054 124 V CA -0.319 62.213 62.300 0.386 0.000 0.928 124 V CB 2.180 34.195 31.823 0.319 0.000 1.007 124 V HN 1.000 nan 8.190 nan 0.000 0.437 125 S N 3.207 119.115 115.700 0.347 0.000 2.536 125 S HA 0.932 5.402 4.470 -0.000 0.000 0.287 125 S C -0.639 174.074 174.600 0.188 0.000 1.101 125 S CA -0.334 58.031 58.200 0.274 0.000 0.950 125 S CB 2.053 65.521 63.200 0.447 0.000 1.056 125 S HN 1.296 nan 8.310 nan 0.000 0.481 126 A N 1.373 124.203 122.820 0.016 0.000 2.330 126 A HA 0.954 5.274 4.320 -0.000 0.000 0.329 126 A C 0.006 177.472 177.584 -0.197 0.000 1.135 126 A CA -0.651 51.359 52.037 -0.044 0.000 0.817 126 A CB 1.640 20.613 19.000 -0.045 0.000 1.269 126 A HN 1.583 nan 8.150 nan 0.000 0.469 127 S N -0.627 114.971 115.700 -0.170 0.000 2.671 127 S HA 0.365 4.835 4.470 -0.000 0.000 0.277 127 S C -0.371 174.195 174.600 -0.056 0.000 1.165 127 S CA -0.404 57.667 58.200 -0.215 0.000 0.822 127 S CB 1.059 63.995 63.200 -0.441 0.000 1.150 127 S HN 0.624 nan 8.310 nan 0.000 0.479 128 E N 0.829 121.010 120.200 -0.032 0.000 2.382 128 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 128 E C -0.166 176.466 176.600 0.053 0.000 1.125 128 E CA 0.098 56.507 56.400 0.015 0.000 0.929 128 E CB -0.095 29.617 29.700 0.019 0.000 1.053 128 E HN 0.465 nan 8.360 nan 0.000 0.475 129 D N 1.336 121.787 120.400 0.084 0.000 2.149 129 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 129 D C 0.427 176.800 176.300 0.122 0.000 0.972 129 D CA 0.594 54.678 54.000 0.141 0.000 0.835 129 D CB 0.222 41.184 40.800 0.270 0.000 0.966 129 D HN 0.155 nan 8.370 nan 0.000 0.476 130 A N 0.335 123.230 122.820 0.124 0.000 2.478 130 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 130 A C -0.437 177.253 177.584 0.176 0.000 1.431 130 A CA -0.313 51.804 52.037 0.133 0.000 1.014 130 A CB 0.194 19.268 19.000 0.124 0.000 1.143 130 A HN 0.042 nan 8.150 nan 0.000 0.532 131 T N 1.832 116.494 114.554 0.180 0.000 2.912 131 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 131 T C -0.428 174.379 174.700 0.180 0.000 1.052 131 T CA -0.325 61.877 62.100 0.169 0.000 0.996 131 T CB 1.321 70.284 68.868 0.159 0.000 1.070 131 T HN 0.334 nan 8.240 nan 0.000 0.465 132 I N 2.230 122.818 120.570 0.029 0.000 2.353 132 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 132 I C 0.346 176.460 176.117 -0.004 0.000 0.992 132 I CA -0.364 60.931 61.300 -0.008 0.000 1.268 132 I CB 0.875 38.724 38.000 -0.251 0.000 1.387 132 I HN 0.318 nan 8.210 nan 0.000 0.478 133 K N 4.858 125.313 120.400 0.093 0.000 2.318 133 K HA 0.774 5.094 4.320 -0.000 0.000 0.249 133 K C -1.388 175.089 176.600 -0.205 0.000 0.942 133 K CA -0.924 55.275 56.287 -0.148 0.000 0.808 133 K CB 2.867 35.187 32.500 -0.300 0.000 1.189 133 K HN 0.253 nan 8.250 nan 0.000 0.428 134 V N 2.349 121.980 119.914 -0.472 0.000 2.448 134 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 134 V C -1.363 174.368 176.094 -0.605 0.000 1.025 134 V CA -0.894 61.219 62.300 -0.312 0.000 0.859 134 V CB 0.693 32.466 31.823 -0.085 0.000 0.988 134 V HN 0.673 nan 8.190 nan 0.000 0.431 135 W N 1.162 122.469 121.300 0.012 0.000 2.666 135 W HA 0.565 5.225 4.660 -0.000 0.000 0.334 135 W C 0.225 176.731 176.519 -0.022 0.000 1.051 135 W CA -1.301 56.003 57.345 -0.069 0.000 1.224 135 W CB 0.298 29.702 29.460 -0.094 0.000 1.405 135 W HN 0.619 nan 8.180 nan 0.000 0.513 136 D N 1.506 121.942 120.400 0.061 0.000 3.025 136 D HA -0.298 4.342 4.640 -0.000 0.000 0.201 136 D C 0.767 177.019 176.300 -0.079 0.000 1.267 136 D CA 1.174 55.135 54.000 -0.065 0.000 0.736 136 D CB -0.458 40.269 40.800 -0.122 0.000 0.883 136 D HN 0.511 nan 8.370 nan 0.000 0.388 137 Y N -0.716 119.567 120.300 -0.029 0.000 2.457 137 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 137 Y C 1.937 177.740 175.900 -0.162 0.000 1.125 137 Y CA 0.648 58.683 58.100 -0.109 0.000 1.254 137 Y CB -0.299 38.141 38.460 -0.033 0.000 1.012 137 Y HN 0.237 nan 8.280 nan 0.000 0.555 138 E N 0.159 120.145 120.200 -0.356 0.000 2.152 138 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 138 E C 1.181 177.855 176.600 0.123 0.000 0.983 138 E CA 1.633 57.966 56.400 -0.112 0.000 0.818 138 E CB 0.155 29.734 29.700 -0.201 0.000 0.758 138 E HN 0.565 nan 8.360 nan 0.000 0.467 139 T N -1.783 112.729 114.554 -0.070 0.000 3.028 139 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 139 T C 0.231 174.598 174.700 -0.554 0.000 0.979 139 T CA 0.412 62.467 62.100 -0.075 0.000 1.004 139 T CB 1.219 70.051 68.868 -0.061 0.000 1.120 139 T HN 0.277 nan 8.240 nan 0.000 0.482 140 G N 2.801 111.247 108.800 -0.589 0.000 3.038 140 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.241 140 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.241 140 G C -1.357 173.377 174.900 -0.277 0.000 0.968 140 G CA -0.498 44.267 45.100 -0.559 0.000 0.949 140 G HN 0.331 nan 8.290 nan 0.000 0.394 141 D N 1.000 121.322 120.400 -0.131 0.000 2.977 141 D HA 0.341 4.981 4.640 -0.000 0.000 0.220 141 D C 0.945 177.172 176.300 -0.123 0.000 1.267 141 D CA -0.751 53.189 54.000 -0.100 0.000 0.884 141 D CB 0.743 41.516 40.800 -0.046 0.000 1.667 141 D HN 0.086 nan 8.370 nan 0.000 0.536 142 F N 1.460 121.326 119.950 -0.140 0.000 2.706 142 F HA -0.082 4.444 4.527 -0.000 0.000 0.295 142 F C 1.992 177.518 175.800 -0.457 0.000 1.228 142 F CA 0.368 58.114 58.000 -0.424 0.000 1.474 142 F CB -0.513 38.305 39.000 -0.304 0.000 1.120 142 F HN 0.334 nan 8.300 nan 0.000 0.605 143 E N 0.391 120.482 120.200 -0.182 0.000 2.950 143 E HA -0.342 4.007 4.350 -0.000 0.000 0.208 143 E C 1.003 177.458 176.600 -0.241 0.000 0.906 143 E CA 2.028 58.303 56.400 -0.207 0.000 1.607 143 E CB -0.378 29.189 29.700 -0.223 0.000 1.582 143 E HN 0.412 nan 8.360 nan 0.000 0.440 144 R N -0.786 119.537 120.500 -0.296 0.000 2.836 144 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 144 R C -0.929 175.208 176.300 -0.272 0.000 1.010 144 R CA -0.350 55.583 56.100 -0.278 0.000 0.930 144 R CB 2.406 32.530 30.300 -0.294 0.000 1.218 144 R HN 0.033 nan 8.270 nan 0.000 0.473 145 T N 1.752 116.187 114.554 -0.199 0.000 2.876 145 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 145 T C -0.634 174.043 174.700 -0.038 0.000 1.014 145 T CA -0.633 61.380 62.100 -0.144 0.000 0.986 145 T CB 1.243 70.032 68.868 -0.132 0.000 1.021 145 T HN 0.185 nan 8.240 nan 0.000 0.458 146 L N 3.609 124.787 121.223 -0.074 0.000 2.295 146 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 146 L C 0.145 176.993 176.870 -0.036 0.000 1.018 146 L CA -0.734 54.041 54.840 -0.108 0.000 0.841 146 L CB 0.927 42.627 42.059 -0.598 0.000 1.218 146 L HN 0.417 nan 8.230 nan 0.000 0.424 147 K N 1.807 122.323 120.400 0.193 0.000 2.156 147 K HA 0.752 5.072 4.320 -0.000 0.000 0.250 147 K C 0.593 177.393 176.600 0.334 0.000 0.955 147 K CA -0.468 55.947 56.287 0.214 0.000 0.855 147 K CB 2.347 34.942 32.500 0.158 0.000 1.101 147 K HN 0.718 nan 8.250 nan 0.000 0.434 148 G N 0.892 109.835 108.800 0.238 0.000 2.870 148 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 148 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 148 G C -0.386 174.548 174.900 0.057 0.000 0.973 148 G CA -0.530 44.641 45.100 0.120 0.000 0.807 148 G HN 0.540 nan 8.290 nan 0.000 0.573 149 H N 0.791 119.981 119.070 0.200 0.000 2.482 149 H HA 0.510 5.066 4.556 -0.000 0.000 0.344 149 H C 1.538 176.923 175.328 0.096 0.000 1.151 149 H CA 0.860 56.993 56.048 0.141 0.000 1.300 149 H CB 1.742 31.598 29.762 0.156 0.000 1.494 149 H HN 0.079 nan 8.280 nan 0.000 0.542 150 T N 0.781 115.480 114.554 0.241 0.000 2.809 150 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 150 T C 0.962 175.725 174.700 0.106 0.000 1.039 150 T CA 1.211 63.393 62.100 0.137 0.000 1.141 150 T CB 0.301 69.232 68.868 0.105 0.000 0.869 150 T HN 0.481 nan 8.240 nan 0.000 0.437 151 D N -0.237 120.212 120.400 0.082 0.000 2.626 151 D HA 0.304 4.944 4.640 -0.000 0.000 0.274 151 D C -0.130 176.188 176.300 0.030 0.000 1.045 151 D CA 0.304 54.331 54.000 0.045 0.000 0.925 151 D CB 0.938 41.752 40.800 0.023 0.000 1.260 151 D HN 0.136 nan 8.370 nan 0.000 0.490 152 S N -0.837 114.857 115.700 -0.010 0.000 2.556 152 S HA 0.394 4.864 4.470 -0.000 0.000 0.280 152 S C -1.457 173.088 174.600 -0.092 0.000 1.141 152 S CA -0.701 57.487 58.200 -0.018 0.000 0.883 152 S CB 1.954 65.152 63.200 -0.003 0.000 1.103 152 S HN -0.096 nan 8.310 nan 0.000 0.453 153 V N 3.408 123.285 119.914 -0.061 0.000 2.328 153 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 153 V C 0.450 176.503 176.094 -0.068 0.000 1.021 153 V CA -0.274 61.968 62.300 -0.097 0.000 0.838 153 V CB 1.238 33.054 31.823 -0.011 0.000 0.999 153 V HN 0.896 nan 8.190 nan 0.000 0.447 154 Q N 1.725 121.481 119.800 -0.073 0.000 2.349 154 Q HA 0.184 4.524 4.340 -0.000 0.000 0.209 154 Q C 0.401 176.375 176.000 -0.042 0.000 0.920 154 Q CA 0.772 56.549 55.803 -0.043 0.000 0.901 154 Q CB 0.522 29.250 28.738 -0.016 0.000 1.021 154 Q HN 0.838 nan 8.270 nan 0.000 0.519 155 D N -1.517 118.858 120.400 -0.041 0.000 2.570 155 D HA 0.526 5.166 4.640 -0.000 0.000 0.244 155 D C -1.357 174.920 176.300 -0.039 0.000 1.178 155 D CA -0.572 53.407 54.000 -0.035 0.000 0.881 155 D CB 1.678 42.464 40.800 -0.023 0.000 1.453 155 D HN -0.056 nan 8.370 nan 0.000 0.447 156 I N 0.465 121.003 120.570 -0.054 0.000 2.802 156 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 156 I C -1.167 174.885 176.117 -0.108 0.000 1.176 156 I CA -0.510 60.724 61.300 -0.109 0.000 1.025 156 I CB 2.218 40.126 38.000 -0.154 0.000 1.243 156 I HN 0.270 nan 8.210 nan 0.000 0.424 157 S N 5.099 120.699 115.700 -0.166 0.000 2.626 157 S HA 0.553 5.023 4.470 -0.000 0.000 0.275 157 S C -1.329 173.190 174.600 -0.136 0.000 1.175 157 S CA -0.504 57.644 58.200 -0.086 0.000 0.982 157 S CB 0.616 63.824 63.200 0.013 0.000 1.093 157 S HN 0.369 nan 8.310 nan 0.000 0.472 158 F N 3.836 123.788 119.950 0.004 0.000 2.375 158 F HA 0.324 4.851 4.527 -0.000 0.000 0.333 158 F C 1.294 177.102 175.800 0.014 0.000 1.104 158 F CA -0.253 57.726 58.000 -0.035 0.000 1.149 158 F CB 0.834 39.778 39.000 -0.093 0.000 1.190 158 F HN 0.737 nan 8.300 nan 0.000 0.533 159 D N 1.574 122.133 120.400 0.265 0.000 2.398 159 D HA -0.045 4.595 4.640 -0.000 0.000 0.247 159 D C 0.966 177.375 176.300 0.181 0.000 1.227 159 D CA -0.195 53.919 54.000 0.191 0.000 0.980 159 D CB 0.374 41.270 40.800 0.161 0.000 1.106 159 D HN 0.763 nan 8.370 nan 0.000 0.493 160 H N 0.024 119.132 119.070 0.063 0.000 2.352 160 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 160 H C 1.711 177.033 175.328 -0.009 0.000 1.097 160 H CA 1.571 57.638 56.048 0.031 0.000 1.311 160 H CB 0.289 30.070 29.762 0.033 0.000 1.377 160 H HN 0.333 nan 8.280 nan 0.000 0.504 161 S N -0.921 114.746 115.700 -0.054 0.000 2.447 161 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 161 S C 1.347 175.866 174.600 -0.135 0.000 1.006 161 S CA 0.822 58.953 58.200 -0.113 0.000 0.957 161 S CB -0.185 63.020 63.200 0.010 0.000 0.773 161 S HN 0.839 nan 8.310 nan 0.000 0.507 162 G N 1.100 109.806 108.800 -0.156 0.000 2.198 162 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 162 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 162 G C 0.565 175.536 174.900 0.119 0.000 1.042 162 G CA 0.629 45.517 45.100 -0.354 0.000 0.791 162 G HN 0.485 nan 8.290 nan 0.000 0.502 163 K N -1.433 119.082 120.400 0.192 0.000 2.435 163 K HA 0.391 4.711 4.320 -0.000 0.000 0.199 163 K C 0.666 177.460 176.600 0.322 0.000 1.153 163 K CA 0.195 56.660 56.287 0.298 0.000 0.974 163 K CB 0.643 33.267 32.500 0.207 0.000 0.997 163 K HN 0.372 nan 8.250 nan 0.000 0.547 164 L N 1.615 123.002 121.223 0.273 0.000 2.365 164 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 164 L C -1.298 175.714 176.870 0.236 0.000 1.000 164 L CA -1.030 53.961 54.840 0.251 0.000 0.819 164 L CB 2.021 44.184 42.059 0.174 0.000 1.284 164 L HN -0.101 nan 8.230 nan 0.000 0.418 165 L N 2.992 124.315 121.223 0.166 0.000 2.376 165 L HA 0.887 5.227 4.340 -0.000 0.000 0.275 165 L C -0.582 176.340 176.870 0.087 0.000 0.987 165 L CA -0.109 54.674 54.840 -0.095 0.000 0.828 165 L CB 1.665 43.474 42.059 -0.417 0.000 1.249 165 L HN 0.639 nan 8.230 nan 0.000 0.409 166 A N 3.343 126.169 122.820 0.009 0.000 2.306 166 A HA 0.857 5.177 4.320 -0.000 0.000 0.314 166 A C -0.266 177.373 177.584 0.091 0.000 1.164 166 A CA 0.071 52.167 52.037 0.099 0.000 0.822 166 A CB 0.919 19.944 19.000 0.042 0.000 1.130 166 A HN 0.917 nan 8.150 nan 0.000 0.496 167 S N -0.119 115.719 115.700 0.229 0.000 2.671 167 S HA 0.755 5.225 4.470 -0.000 0.000 0.299 167 S C -0.694 174.013 174.600 0.178 0.000 1.116 167 S CA -0.737 57.600 58.200 0.228 0.000 0.912 167 S CB 1.433 64.915 63.200 0.470 0.000 1.130 167 S HN 1.112 nan 8.310 nan 0.000 0.501 168 C N 1.705 121.039 119.300 0.056 0.000 2.698 168 C HA 0.957 5.417 4.460 -0.000 0.000 0.309 168 C C -0.297 174.558 174.990 -0.224 0.000 1.186 168 C CA 0.220 59.204 59.018 -0.056 0.000 1.474 168 C CB 1.204 28.922 27.740 -0.036 0.000 2.020 168 C HN 1.261 nan 8.230 nan 0.000 0.474 169 S N 2.094 117.646 115.700 -0.248 0.000 2.638 169 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 169 S C -0.028 174.499 174.600 -0.121 0.000 1.157 169 S CA 0.122 58.141 58.200 -0.302 0.000 0.826 169 S CB 1.372 64.165 63.200 -0.679 0.000 1.139 169 S HN 1.384 nan 8.310 nan 0.000 0.474 170 A N 0.361 123.132 122.820 -0.081 0.000 2.259 170 A HA 0.156 4.476 4.320 -0.000 0.000 0.208 170 A C 1.061 178.622 177.584 -0.037 0.000 1.201 170 A CA 0.704 52.720 52.037 -0.035 0.000 0.824 170 A CB -0.806 18.189 19.000 -0.008 0.000 0.838 170 A HN 0.791 nan 8.150 nan 0.000 0.485 171 D N -0.760 119.628 120.400 -0.020 0.000 2.347 171 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 171 D C 0.805 177.143 176.300 0.062 0.000 0.985 171 D CA 0.621 54.643 54.000 0.036 0.000 0.879 171 D CB -0.437 40.426 40.800 0.104 0.000 0.919 171 D HN 0.505 nan 8.370 nan 0.000 0.526 172 M N -0.946 118.682 119.600 0.045 0.000 3.005 172 M HA -0.128 4.352 4.480 -0.000 0.000 0.219 172 M C -0.608 175.774 176.300 0.137 0.000 0.552 172 M CA 0.452 55.815 55.300 0.105 0.000 0.818 172 M CB -2.402 30.271 32.600 0.122 0.000 2.929 172 M HN -0.139 nan 8.290 nan 0.000 0.384 173 T N 1.466 116.061 114.554 0.067 0.000 2.952 173 T HA 0.835 5.185 4.350 -0.000 0.000 0.286 173 T C 0.290 174.956 174.700 -0.057 0.000 1.024 173 T CA -0.491 61.596 62.100 -0.022 0.000 1.029 173 T CB 1.933 70.853 68.868 0.087 0.000 1.094 173 T HN 0.302 nan 8.240 nan 0.000 0.515 174 I N 1.828 122.275 120.570 -0.204 0.000 2.641 174 I HA 0.281 4.451 4.170 -0.000 0.000 0.275 174 I C -0.081 175.933 176.117 -0.171 0.000 1.129 174 I CA -0.777 60.411 61.300 -0.187 0.000 1.094 174 I CB 0.896 38.626 38.000 -0.450 0.000 1.232 174 I HN 0.295 nan 8.210 nan 0.000 0.503 175 K N 5.135 125.531 120.400 -0.007 0.000 2.368 175 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 175 K C -0.561 175.930 176.600 -0.181 0.000 1.035 175 K CA -0.323 55.816 56.287 -0.247 0.000 0.973 175 K CB 1.863 34.067 32.500 -0.494 0.000 0.957 175 K HN 0.492 nan 8.250 nan 0.000 0.474 176 L N 4.276 125.304 121.223 -0.325 0.000 2.272 176 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 176 L C -1.189 175.543 176.870 -0.231 0.000 1.032 176 L CA -0.704 54.053 54.840 -0.138 0.000 0.810 176 L CB 0.575 42.570 42.059 -0.108 0.000 1.205 176 L HN 0.569 nan 8.230 nan 0.000 0.422 177 W N 3.070 124.379 121.300 0.016 0.000 2.627 177 W HA 0.337 4.997 4.660 -0.000 0.000 0.339 177 W C -0.041 176.578 176.519 0.168 0.000 1.058 177 W CA -0.619 56.775 57.345 0.083 0.000 1.223 177 W CB 1.014 30.551 29.460 0.128 0.000 1.389 177 W HN 0.359 nan 8.180 nan 0.000 0.541 178 D N 1.506 122.151 120.400 0.409 0.000 2.233 178 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 178 D C -0.601 176.005 176.300 0.510 0.000 1.074 178 D CA -0.390 53.828 54.000 0.362 0.000 0.838 178 D CB 0.940 41.865 40.800 0.208 0.000 1.124 178 D HN 0.254 nan 8.370 nan 0.000 0.475 179 F N 2.381 122.489 119.950 0.262 0.000 2.660 179 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 179 F C 2.168 178.066 175.800 0.164 0.000 1.132 179 F CA -0.112 58.036 58.000 0.247 0.000 1.372 179 F CB -0.053 39.155 39.000 0.347 0.000 1.003 179 F HN 0.499 nan 8.300 nan 0.000 0.524 180 Q N -0.395 119.534 119.800 0.215 0.000 2.500 180 Q HA 0.077 4.417 4.340 -0.000 0.000 0.213 180 Q C 1.802 177.811 176.000 0.014 0.000 0.974 180 Q CA 1.229 57.093 55.803 0.102 0.000 0.918 180 Q CB 0.047 28.848 28.738 0.105 0.000 0.980 180 Q HN 0.602 nan 8.270 nan 0.000 0.505 181 G N -1.448 107.351 108.800 -0.003 0.000 3.288 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.195 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.195 181 G C 0.198 175.115 174.900 0.028 0.000 1.093 181 G CA 0.056 45.050 45.100 -0.176 0.000 0.852 181 G HN 0.300 nan 8.290 nan 0.000 0.453 182 F N 1.646 121.589 119.950 -0.011 0.000 2.376 182 F HA 0.506 5.033 4.527 -0.000 0.000 0.234 182 F C 0.873 176.783 175.800 0.184 0.000 1.010 182 F CA 0.282 58.317 58.000 0.057 0.000 1.100 182 F CB -0.652 38.360 39.000 0.020 0.000 1.360 182 F HN 0.036 nan 8.300 nan 0.000 0.649 183 E N 1.223 121.494 120.200 0.119 0.000 2.467 183 E HA -0.059 4.291 4.350 -0.000 0.000 0.264 183 E C -0.094 176.465 176.600 -0.069 0.000 1.020 183 E CA 0.027 56.340 56.400 -0.144 0.000 0.945 183 E CB 0.656 30.282 29.700 -0.123 0.000 0.942 183 E HN 0.318 nan 8.360 nan 0.000 0.449 184 C N 3.186 122.281 119.300 -0.341 0.000 2.657 184 C HA 0.169 4.629 4.460 -0.000 0.000 0.404 184 C C 1.595 176.371 174.990 -0.358 0.000 1.291 184 C CA -0.278 58.360 59.018 -0.633 0.000 2.218 184 C CB -0.899 26.198 27.740 -1.071 0.000 2.687 184 C HN 0.728 nan 8.230 nan 0.000 0.634 185 I N 1.761 122.143 120.570 -0.314 0.000 3.136 185 I HA 0.357 4.527 4.170 -0.000 0.000 0.262 185 I C 1.173 177.173 176.117 -0.195 0.000 1.132 185 I CA 0.224 61.414 61.300 -0.183 0.000 1.450 185 I CB -0.366 37.580 38.000 -0.090 0.000 1.315 185 I HN 0.532 nan 8.210 nan 0.000 0.460 186 R N -0.223 120.139 120.500 -0.230 0.000 2.837 186 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 186 R C -1.184 174.949 176.300 -0.278 0.000 0.993 186 R CA -0.444 55.536 56.100 -0.200 0.000 0.931 186 R CB 2.401 32.620 30.300 -0.136 0.000 1.206 186 R HN -0.107 nan 8.270 nan 0.000 0.474 187 T N 2.259 116.666 114.554 -0.245 0.000 2.824 187 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 187 T C -0.900 173.585 174.700 -0.359 0.000 0.993 187 T CA -0.532 61.373 62.100 -0.326 0.000 0.967 187 T CB 1.030 69.720 68.868 -0.298 0.000 0.960 187 T HN 0.297 nan 8.240 nan 0.000 0.441 188 M N 4.189 123.505 119.600 -0.473 0.000 2.167 188 M HA 0.393 4.873 4.480 -0.000 0.000 0.333 188 M C -0.624 175.378 176.300 -0.497 0.000 1.030 188 M CA -0.544 54.480 55.300 -0.459 0.000 0.963 188 M CB 1.201 33.341 32.600 -0.766 0.000 1.589 188 M HN 0.488 nan 8.290 nan 0.000 0.431 189 H N 1.568 120.713 119.070 0.126 0.000 2.466 189 H HA 0.737 5.293 4.556 -0.000 0.000 0.338 189 H C 0.319 175.933 175.328 0.477 0.000 1.091 189 H CA -0.134 56.045 56.048 0.218 0.000 1.207 189 H CB 1.852 31.700 29.762 0.144 0.000 1.466 189 H HN 0.902 nan 8.280 nan 0.000 0.493 190 G N 1.854 110.994 108.800 0.568 0.000 4.253 190 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.169 190 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.169 190 G C -0.274 174.752 174.900 0.210 0.000 1.295 190 G CA -0.392 44.929 45.100 0.369 0.000 1.021 190 G HN 0.540 nan 8.290 nan 0.000 0.381 191 H N 1.925 121.194 119.070 0.332 0.000 3.152 191 H HA 0.018 4.574 4.556 -0.000 0.000 0.319 191 H C 0.247 175.665 175.328 0.151 0.000 0.994 191 H CA 1.034 57.211 56.048 0.214 0.000 1.370 191 H CB 1.031 30.922 29.762 0.215 0.000 1.322 191 H HN 0.278 nan 8.280 nan 0.000 0.590 192 D N 1.458 122.008 120.400 0.250 0.000 2.339 192 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 192 D C 0.680 177.068 176.300 0.147 0.000 1.050 192 D CA 0.722 54.816 54.000 0.157 0.000 0.856 192 D CB 0.553 41.423 40.800 0.117 0.000 0.922 192 D HN 0.588 nan 8.370 nan 0.000 0.518 193 H N -0.864 118.239 119.070 0.055 0.000 2.947 193 H HA 0.175 4.731 4.556 -0.000 0.000 0.290 193 H C -0.175 175.121 175.328 -0.053 0.000 1.430 193 H CA -0.784 55.241 56.048 -0.039 0.000 1.189 193 H CB 0.903 30.583 29.762 -0.137 0.000 1.875 193 H HN -0.313 nan 8.280 nan 0.000 0.568 194 N N 0.629 119.389 118.700 0.100 0.000 1.960 194 N HA -0.106 4.634 4.740 -0.000 0.000 0.299 194 N C -1.003 174.523 175.510 0.026 0.000 1.267 194 N CA 0.816 53.921 53.050 0.091 0.000 0.802 194 N CB 0.346 38.951 38.487 0.196 0.000 1.031 194 N HN 0.257 nan 8.380 nan 0.000 0.490 195 V N 2.600 122.507 119.914 -0.013 0.000 2.334 195 V HA 0.144 4.264 4.120 -0.000 0.000 0.281 195 V C 1.128 177.220 176.094 -0.004 0.000 1.016 195 V CA -0.509 61.734 62.300 -0.095 0.000 0.832 195 V CB 1.167 32.929 31.823 -0.101 0.000 0.999 195 V HN 0.771 nan 8.190 nan 0.000 0.439 196 S N 1.765 117.492 115.700 0.044 0.000 2.540 196 S HA 0.310 4.780 4.470 -0.000 0.000 0.218 196 S C 0.505 175.105 174.600 0.000 0.000 0.977 196 S CA -0.009 58.229 58.200 0.064 0.000 0.918 196 S CB 0.391 63.678 63.200 0.145 0.000 0.806 196 S HN 0.636 nan 8.310 nan 0.000 0.496 197 S N -0.442 115.255 115.700 -0.005 0.000 2.543 197 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 197 S C -1.789 172.823 174.600 0.019 0.000 1.149 197 S CA -0.448 57.750 58.200 -0.003 0.000 0.866 197 S CB 1.895 65.087 63.200 -0.012 0.000 1.111 197 S HN 0.400 nan 8.310 nan 0.000 0.457 198 V N 3.082 123.009 119.914 0.022 0.000 3.049 198 V HA 0.966 5.086 4.120 -0.000 0.000 0.309 198 V C -1.426 174.696 176.094 0.047 0.000 1.148 198 V CA -0.069 62.255 62.300 0.040 0.000 0.990 198 V CB 2.309 34.143 31.823 0.019 0.000 1.039 198 V HN 1.226 nan 8.190 nan 0.000 0.430 199 S N 4.890 120.632 115.700 0.071 0.000 2.543 199 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 199 S C -1.150 173.511 174.600 0.102 0.000 1.148 199 S CA -0.640 57.610 58.200 0.083 0.000 0.914 199 S CB 1.380 64.638 63.200 0.096 0.000 1.096 199 S HN 0.632 nan 8.310 nan 0.000 0.471 200 I N 3.533 124.165 120.570 0.103 0.000 2.395 200 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 200 I C 0.645 176.836 176.117 0.123 0.000 1.023 200 I CA -0.404 60.967 61.300 0.119 0.000 1.350 200 I CB 0.914 38.984 38.000 0.117 0.000 1.409 200 I HN 0.560 nan 8.210 nan 0.000 0.507 201 M N 7.277 126.958 119.600 0.134 0.000 2.228 201 M HA 0.214 4.694 4.480 -0.000 0.000 0.326 201 M C -1.455 174.899 176.300 0.090 0.000 1.122 201 M CA -1.396 53.973 55.300 0.115 0.000 1.161 201 M CB -0.055 32.632 32.600 0.145 0.000 1.437 201 M HN 0.270 nan 8.290 nan 0.000 0.465 202 P HA -0.169 nan 4.420 nan 0.000 0.211 202 P C -0.274 177.036 177.300 0.017 0.000 1.181 202 P CA 1.416 64.520 63.100 0.006 0.000 0.929 202 P CB -0.351 31.325 31.700 -0.039 0.000 0.789 203 N N 0.434 119.149 118.700 0.024 0.000 2.394 203 N HA 0.083 4.823 4.740 -0.000 0.000 0.288 203 N C 0.759 176.294 175.510 0.042 0.000 1.272 203 N CA 0.444 53.512 53.050 0.031 0.000 1.004 203 N CB -1.276 37.231 38.487 0.034 0.000 1.393 203 N HN 0.053 nan 8.380 nan 0.000 0.488 204 G N 0.893 109.726 108.800 0.055 0.000 2.946 204 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.246 204 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.246 204 G C -0.215 174.700 174.900 0.026 0.000 0.822 204 G CA -0.263 44.876 45.100 0.066 0.000 1.943 204 G HN 0.522 nan 8.290 nan 0.000 0.580 205 D N -1.327 119.061 120.400 -0.021 0.000 2.520 205 D HA 0.145 4.785 4.640 -0.000 0.000 0.223 205 D C 0.291 176.407 176.300 -0.308 0.000 1.186 205 D CA 0.045 53.949 54.000 -0.160 0.000 0.821 205 D CB 0.665 41.334 40.800 -0.219 0.000 1.072 205 D HN 0.317 nan 8.370 nan 0.000 0.518 206 H N -0.385 118.740 119.070 0.092 0.000 2.961 206 H HA 0.527 5.083 4.556 -0.000 0.000 0.371 206 H C -0.821 174.591 175.328 0.140 0.000 1.190 206 H CA -0.529 55.592 56.048 0.122 0.000 1.138 206 H CB 1.903 31.735 29.762 0.116 0.000 1.816 206 H HN -0.165 nan 8.280 nan 0.000 0.551 207 I N 1.546 122.328 120.570 0.355 0.000 2.569 207 I HA 0.309 4.479 4.170 -0.000 0.000 0.296 207 I C -0.446 175.872 176.117 0.334 0.000 1.028 207 I CA -0.743 60.721 61.300 0.273 0.000 1.082 207 I CB 2.052 40.167 38.000 0.191 0.000 1.264 207 I HN 0.154 nan 8.210 nan 0.000 0.429 208 V N 3.931 123.985 119.914 0.234 0.000 2.513 208 V HA 0.782 4.902 4.120 -0.000 0.000 0.299 208 V C -0.268 175.954 176.094 0.212 0.000 1.035 208 V CA -0.548 61.881 62.300 0.216 0.000 0.889 208 V CB 1.428 33.305 31.823 0.089 0.000 0.988 208 V HN 0.812 nan 8.190 nan 0.000 0.440 209 S N 1.832 117.710 115.700 0.296 0.000 2.627 209 S HA 0.989 5.459 4.470 -0.000 0.000 0.283 209 S C -0.563 174.191 174.600 0.257 0.000 1.127 209 S CA -0.516 57.856 58.200 0.286 0.000 0.863 209 S CB 2.226 65.695 63.200 0.449 0.000 1.121 209 S HN 1.566 nan 8.310 nan 0.000 0.479 210 A N 0.473 123.356 122.820 0.105 0.000 2.515 210 A HA 0.933 5.253 4.320 -0.000 0.000 0.298 210 A C -0.445 177.064 177.584 -0.125 0.000 1.059 210 A CA -0.633 51.424 52.037 0.032 0.000 0.698 210 A CB 1.762 20.772 19.000 0.017 0.000 1.289 210 A HN 1.289 nan 8.150 nan 0.000 0.404 211 S N -0.060 115.581 115.700 -0.098 0.000 2.685 211 S HA 0.486 4.956 4.470 -0.000 0.000 0.282 211 S C 0.556 175.169 174.600 0.023 0.000 1.159 211 S CA -0.581 57.531 58.200 -0.147 0.000 0.833 211 S CB 1.418 64.285 63.200 -0.554 0.000 1.151 211 S HN 0.658 nan 8.310 nan 0.000 0.485 212 R N 0.472 120.847 120.500 -0.207 0.000 2.237 212 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 212 R C 0.569 176.697 176.300 -0.287 0.000 1.080 212 R CA 1.067 56.774 56.100 -0.654 0.000 0.995 212 R CB -0.626 28.961 30.300 -1.188 0.000 0.875 212 R HN 0.640 nan 8.270 nan 0.000 0.462 213 D N 1.000 121.365 120.400 -0.058 0.000 2.254 213 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 213 D C 0.359 176.699 176.300 0.067 0.000 0.998 213 D CA 1.389 55.432 54.000 0.071 0.000 0.885 213 D CB 0.035 40.992 40.800 0.262 0.000 0.915 213 D HN 0.156 nan 8.370 nan 0.000 0.460 214 K N -2.222 118.225 120.400 0.078 0.000 3.338 214 K HA -0.120 4.200 4.320 -0.000 0.000 0.292 214 K C -0.487 176.233 176.600 0.200 0.000 1.268 214 K CA 0.634 57.007 56.287 0.143 0.000 0.853 214 K CB -2.036 30.537 32.500 0.121 0.000 1.342 214 K HN 0.098 nan 8.250 nan 0.000 0.501 215 T N 0.599 115.275 114.554 0.203 0.000 2.908 215 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 215 T C -0.364 174.480 174.700 0.239 0.000 1.034 215 T CA -0.656 61.579 62.100 0.224 0.000 1.010 215 T CB 1.608 70.630 68.868 0.257 0.000 1.068 215 T HN 0.160 nan 8.240 nan 0.000 0.481 216 I N 2.551 123.208 120.570 0.146 0.000 2.418 216 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 216 I C -0.133 176.108 176.117 0.208 0.000 1.008 216 I CA -0.833 60.526 61.300 0.100 0.000 1.104 216 I CB 1.616 39.436 38.000 -0.300 0.000 1.264 216 I HN 0.234 nan 8.210 nan 0.000 0.438 217 K N 6.506 127.045 120.400 0.231 0.000 2.259 217 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 217 K C -0.994 175.669 176.600 0.104 0.000 0.942 217 K CA -0.945 55.362 56.287 0.035 0.000 0.816 217 K CB 2.716 35.066 32.500 -0.251 0.000 1.155 217 K HN 0.452 nan 8.250 nan 0.000 0.428 218 M N 2.661 122.187 119.600 -0.123 0.000 2.134 218 M HA 0.300 4.780 4.480 -0.000 0.000 0.310 218 M C -1.901 174.350 176.300 -0.082 0.000 0.966 218 M CA -0.528 54.793 55.300 0.035 0.000 0.922 218 M CB 0.941 33.560 32.600 0.031 0.000 1.537 218 M HN 0.559 nan 8.290 nan 0.000 0.424 219 W N 2.076 123.445 121.300 0.115 0.000 2.606 219 W HA 0.456 5.116 4.660 -0.000 0.000 0.332 219 W C 0.129 176.795 176.519 0.244 0.000 1.052 219 W CA -0.615 56.819 57.345 0.147 0.000 1.223 219 W CB 0.575 30.099 29.460 0.106 0.000 1.383 219 W HN 0.497 nan 8.180 nan 0.000 0.524 220 E N 1.411 121.868 120.200 0.428 0.000 2.217 220 E HA 0.095 4.445 4.350 -0.000 0.000 0.279 220 E C 0.855 177.538 176.600 0.139 0.000 1.068 220 E CA -0.183 56.379 56.400 0.270 0.000 0.882 220 E CB 1.317 31.115 29.700 0.163 0.000 1.039 220 E HN 0.372 nan 8.360 nan 0.000 0.418 221 V N 4.468 124.426 119.914 0.073 0.000 2.252 221 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 221 V C 2.166 178.252 176.094 -0.013 0.000 1.056 221 V CA 2.438 64.760 62.300 0.037 0.000 1.022 221 V CB -0.548 31.287 31.823 0.020 0.000 0.641 221 V HN 0.767 nan 8.190 nan 0.000 0.445 222 Q N 0.395 120.166 119.800 -0.048 0.000 2.403 222 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 222 Q C 1.280 177.200 176.000 -0.134 0.000 0.932 222 Q CA 1.139 56.900 55.803 -0.071 0.000 0.945 222 Q CB -0.034 28.669 28.738 -0.057 0.000 1.045 222 Q HN 0.706 nan 8.270 nan 0.000 0.511 223 T N -5.809 108.624 114.554 -0.200 0.000 3.016 223 T HA 0.356 4.706 4.350 -0.000 0.000 0.271 223 T C 1.305 175.720 174.700 -0.475 0.000 0.968 223 T CA 0.179 62.000 62.100 -0.466 0.000 0.891 223 T CB 0.642 69.065 68.868 -0.742 0.000 1.149 223 T HN 0.412 nan 8.240 nan 0.000 0.524 224 G N 1.389 110.114 108.800 -0.125 0.000 2.212 224 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 224 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 224 G C 0.007 175.130 174.900 0.372 0.000 1.002 224 G CA 0.436 45.594 45.100 0.097 0.000 0.729 224 G HN 0.744 nan 8.290 nan 0.000 0.517 225 Y N -1.375 119.059 120.300 0.223 0.000 2.304 225 Y HA 0.412 4.962 4.550 -0.000 0.000 0.327 225 Y C 1.378 177.344 175.900 0.110 0.000 1.209 225 Y CA -1.104 57.092 58.100 0.160 0.000 1.299 225 Y CB 1.005 39.508 38.460 0.073 0.000 1.249 225 Y HN 0.162 nan 8.280 nan 0.000 0.519 226 C N 3.567 122.870 119.300 0.005 0.000 2.499 226 C HA 0.274 4.734 4.460 -0.000 0.000 0.386 226 C C 1.233 176.063 174.990 -0.267 0.000 1.293 226 C CA -0.248 58.446 59.018 -0.540 0.000 1.884 226 C CB -0.877 26.364 27.740 -0.832 0.000 2.509 226 C HN 0.802 nan 8.230 nan 0.000 0.566 227 V N 4.380 124.142 119.914 -0.253 0.000 3.013 227 V HA 0.263 4.383 4.120 -0.000 0.000 0.238 227 V C 0.638 176.615 176.094 -0.195 0.000 1.161 227 V CA 0.875 63.096 62.300 -0.131 0.000 1.170 227 V CB -0.344 31.458 31.823 -0.035 0.000 0.917 227 V HN 0.762 nan 8.190 nan 0.000 0.478 228 K N -0.315 119.931 120.400 -0.256 0.000 2.502 228 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 228 K C -1.367 175.040 176.600 -0.321 0.000 0.938 228 K CA -0.303 55.799 56.287 -0.309 0.000 0.819 228 K CB 2.677 34.960 32.500 -0.360 0.000 1.333 228 K HN 0.070 nan 8.250 nan 0.000 0.434 229 T N 2.032 116.374 114.554 -0.354 0.000 2.879 229 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 229 T C -1.232 173.303 174.700 -0.274 0.000 0.993 229 T CA -0.541 61.423 62.100 -0.226 0.000 0.975 229 T CB 0.271 69.031 68.868 -0.179 0.000 0.981 229 T HN 0.225 nan 8.240 nan 0.000 0.439 230 F N 2.732 122.573 119.950 -0.183 0.000 2.335 230 F HA 0.325 4.852 4.527 -0.000 0.000 0.365 230 F C 1.295 177.037 175.800 -0.097 0.000 1.122 230 F CA -0.662 57.201 58.000 -0.229 0.000 1.151 230 F CB 0.550 39.095 39.000 -0.759 0.000 1.282 230 F HN 0.336 nan 8.300 nan 0.000 0.513 231 T N 2.060 116.725 114.554 0.185 0.000 2.869 231 T HA 0.586 4.936 4.350 -0.000 0.000 0.295 231 T C 0.709 175.640 174.700 0.384 0.000 0.987 231 T CA 0.098 62.327 62.100 0.216 0.000 1.109 231 T CB 1.460 70.400 68.868 0.121 0.000 0.932 231 T HN 0.867 nan 8.240 nan 0.000 0.518 232 G N 1.883 110.896 108.800 0.356 0.000 3.394 232 G HA2 0.165 4.125 3.960 -0.000 0.000 0.132 232 G HA3 0.165 4.125 3.960 -0.000 0.000 0.132 232 G C -0.637 174.345 174.900 0.137 0.000 1.220 232 G CA -0.581 44.721 45.100 0.338 0.000 1.421 232 G HN 0.706 nan 8.290 nan 0.000 0.711 233 H N 0.637 119.862 119.070 0.259 0.000 2.836 233 H HA 0.491 5.046 4.556 -0.000 0.000 0.368 233 H C 1.070 176.464 175.328 0.108 0.000 1.164 233 H CA 0.070 56.206 56.048 0.148 0.000 1.425 233 H CB 0.926 30.776 29.762 0.147 0.000 1.414 233 H HN 0.141 nan 8.280 nan 0.000 0.614 234 R N 0.631 121.252 120.500 0.202 0.000 2.334 234 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 234 R C -0.475 175.888 176.300 0.104 0.000 0.905 234 R CA 0.310 56.483 56.100 0.122 0.000 1.064 234 R CB 0.047 30.390 30.300 0.073 0.000 1.046 234 R HN 0.645 nan 8.270 nan 0.000 0.508 235 E N -1.450 118.830 120.200 0.134 0.000 2.410 235 E HA 0.123 4.473 4.350 -0.000 0.000 0.269 235 E C -0.968 175.716 176.600 0.139 0.000 0.937 235 E CA -1.031 55.431 56.400 0.103 0.000 0.793 235 E CB 0.440 30.185 29.700 0.075 0.000 1.314 235 E HN -0.117 nan 8.360 nan 0.000 0.447 236 W N 1.968 123.216 121.300 -0.086 0.000 2.700 236 W HA -0.104 4.556 4.660 -0.000 0.000 0.320 236 W C -0.702 175.716 176.519 -0.169 0.000 0.942 236 W CA 0.368 57.643 57.345 -0.117 0.000 1.117 236 W CB -0.142 29.239 29.460 -0.131 0.000 1.086 236 W HN 0.075 nan 8.180 nan 0.000 0.541 237 V N 9.064 129.165 119.914 0.311 0.000 2.398 237 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 237 V C 1.137 177.230 176.094 -0.001 0.000 1.026 237 V CA -0.748 61.551 62.300 -0.002 0.000 0.868 237 V CB 1.487 33.292 31.823 -0.029 0.000 0.982 237 V HN 0.509 nan 8.190 nan 0.000 0.443 238 R N 2.665 123.045 120.500 -0.199 0.000 2.175 238 R HA 0.414 4.754 4.340 -0.000 0.000 0.202 238 R C 0.074 176.281 176.300 -0.155 0.000 1.018 238 R CA 0.611 56.545 56.100 -0.277 0.000 1.029 238 R CB 0.506 30.582 30.300 -0.374 0.000 0.959 238 R HN 0.644 nan 8.270 nan 0.000 0.480 239 M N 0.225 119.760 119.600 -0.109 0.000 2.471 239 M HA 0.229 4.709 4.480 -0.000 0.000 0.284 239 M C -1.872 174.407 176.300 -0.035 0.000 1.203 239 M CA -0.711 54.548 55.300 -0.068 0.000 0.915 239 M CB 2.902 35.451 32.600 -0.085 0.000 1.734 239 M HN -0.188 nan 8.290 nan 0.000 0.485 240 V N 0.774 120.682 119.914 -0.008 0.000 2.709 240 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 240 V C -1.126 175.006 176.094 0.063 0.000 1.062 240 V CA -0.836 61.468 62.300 0.008 0.000 0.901 240 V CB 2.010 33.815 31.823 -0.031 0.000 1.003 240 V HN 0.858 nan 8.190 nan 0.000 0.425 241 R N 2.817 123.398 120.500 0.135 0.000 2.621 241 R HA 0.649 4.989 4.340 -0.000 0.000 0.284 241 R C -3.095 173.451 176.300 0.411 0.000 0.998 241 R CA -2.034 54.222 56.100 0.261 0.000 0.895 241 R CB 2.673 33.146 30.300 0.287 0.000 1.195 241 R HN 0.483 nan 8.270 nan 0.000 0.450 242 P HA 0.150 nan 4.420 nan 0.000 0.274 242 P C -0.649 176.594 177.300 -0.094 0.000 1.256 242 P CA -0.565 62.610 63.100 0.125 0.000 0.795 242 P CB 0.594 32.333 31.700 0.065 0.000 1.038 243 N N -0.085 118.369 118.700 -0.410 0.000 2.421 243 N HA 0.059 4.799 4.740 -0.000 0.000 0.285 243 N C 1.039 176.284 175.510 -0.442 0.000 1.027 243 N CA -0.265 52.231 53.050 -0.923 0.000 0.918 243 N CB 0.625 38.601 38.487 -0.853 0.000 1.152 243 N HN 0.304 nan 8.380 nan 0.000 0.485 244 Q N 1.737 121.320 119.800 -0.363 0.000 2.165 244 Q HA -0.339 4.001 4.340 -0.000 0.000 0.215 244 Q C 0.382 176.299 176.000 -0.138 0.000 1.010 244 Q CA 2.150 57.858 55.803 -0.159 0.000 0.896 244 Q CB -0.107 28.577 28.738 -0.091 0.000 0.956 244 Q HN 0.745 nan 8.270 nan 0.000 0.413 245 D N -1.807 118.495 120.400 -0.164 0.000 2.228 245 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 245 D C 1.324 177.569 176.300 -0.092 0.000 0.988 245 D CA 1.668 55.596 54.000 -0.120 0.000 0.864 245 D CB -0.123 40.597 40.800 -0.134 0.000 0.928 245 D HN 0.634 nan 8.370 nan 0.000 0.469 246 G N -0.875 107.861 108.800 -0.107 0.000 2.241 246 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 246 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 246 G C 1.268 176.146 174.900 -0.036 0.000 0.998 246 G CA 0.993 46.063 45.100 -0.051 0.000 0.621 246 G HN 0.386 nan 8.290 nan 0.000 0.519 247 T N 0.338 114.854 114.554 -0.064 0.000 2.995 247 T HA 0.407 4.757 4.350 -0.000 0.000 0.269 247 T C 1.019 175.713 174.700 -0.010 0.000 1.091 247 T CA 1.232 63.314 62.100 -0.030 0.000 1.128 247 T CB 0.287 69.129 68.868 -0.044 0.000 0.891 247 T HN 0.456 nan 8.240 nan 0.000 0.492 248 L N -0.276 120.913 121.223 -0.056 0.000 2.350 248 L HA 0.724 5.064 4.340 -0.000 0.000 0.260 248 L C -1.310 175.608 176.870 0.080 0.000 1.015 248 L CA -1.358 53.490 54.840 0.014 0.000 0.821 248 L CB 2.420 44.455 42.059 -0.040 0.000 1.370 248 L HN -0.038 nan 8.230 nan 0.000 0.416 249 I N 1.027 121.728 120.570 0.219 0.000 2.582 249 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 249 I C -0.685 175.688 176.117 0.428 0.000 1.066 249 I CA -0.165 61.279 61.300 0.240 0.000 1.053 249 I CB 2.032 39.980 38.000 -0.086 0.000 1.241 249 I HN 0.589 nan 8.210 nan 0.000 0.421 250 A N 5.234 128.308 122.820 0.422 0.000 2.271 250 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 250 A C -0.337 177.330 177.584 0.138 0.000 1.245 250 A CA -0.251 51.924 52.037 0.229 0.000 0.857 250 A CB 0.610 19.532 19.000 -0.131 0.000 1.175 250 A HN 0.716 nan 8.150 nan 0.000 0.512 251 S N 0.621 116.466 115.700 0.242 0.000 2.704 251 S HA 0.779 5.249 4.470 -0.000 0.000 0.305 251 S C -0.474 174.224 174.600 0.163 0.000 1.107 251 S CA -0.703 57.635 58.200 0.229 0.000 0.993 251 S CB 1.539 65.043 63.200 0.508 0.000 1.110 251 S HN 1.649 nan 8.310 nan 0.000 0.534 252 C N 1.881 121.194 119.300 0.022 0.000 2.931 252 C HA 0.852 5.312 4.460 -0.000 0.000 0.370 252 C C -0.554 174.289 174.990 -0.246 0.000 1.071 252 C CA 0.470 59.436 59.018 -0.086 0.000 1.266 252 C CB 0.464 28.143 27.740 -0.101 0.000 1.691 252 C HN 1.487 nan 8.230 nan 0.000 0.511 253 S N 3.704 119.244 115.700 -0.266 0.000 2.727 253 S HA 0.464 4.934 4.470 -0.000 0.000 0.278 253 S C -0.052 174.409 174.600 -0.231 0.000 1.186 253 S CA -0.539 57.461 58.200 -0.333 0.000 0.836 253 S CB 1.261 64.086 63.200 -0.625 0.000 1.186 253 S HN 0.677 nan 8.310 nan 0.000 0.499 254 N N 1.265 119.858 118.700 -0.178 0.000 2.446 254 N HA 0.045 4.785 4.740 -0.000 0.000 0.179 254 N C 0.639 176.085 175.510 -0.106 0.000 1.054 254 N CA 1.041 53.999 53.050 -0.153 0.000 0.905 254 N CB -0.137 38.322 38.487 -0.048 0.000 0.973 254 N HN 0.726 nan 8.380 nan 0.000 0.448 255 D N 0.400 120.776 120.400 -0.041 0.000 2.338 255 D HA -0.094 4.546 4.640 -0.000 0.000 0.239 255 D C -0.232 176.067 176.300 -0.002 0.000 1.095 255 D CA 0.205 54.207 54.000 0.004 0.000 0.888 255 D CB -0.385 40.466 40.800 0.085 0.000 0.899 255 D HN 0.134 nan 8.370 nan 0.000 0.525 256 Q N -1.809 117.964 119.800 -0.045 0.000 2.489 256 Q HA -0.158 4.182 4.340 -0.000 0.000 0.259 256 Q C -0.457 175.590 176.000 0.077 0.000 0.934 256 Q CA 1.242 57.036 55.803 -0.016 0.000 1.131 256 Q CB -2.360 26.373 28.738 -0.010 0.000 1.472 256 Q HN 0.321 nan 8.270 nan 0.000 0.560 257 T N -0.480 114.120 114.554 0.077 0.000 2.908 257 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 257 T C -0.831 173.929 174.700 0.100 0.000 1.034 257 T CA -0.546 61.615 62.100 0.102 0.000 1.010 257 T CB 1.686 70.636 68.868 0.135 0.000 1.068 257 T HN 0.015 nan 8.240 nan 0.000 0.481 258 V N 5.063 124.975 119.914 -0.003 0.000 2.444 258 V HA 0.575 4.695 4.120 -0.000 0.000 0.294 258 V C -0.228 175.797 176.094 -0.116 0.000 1.022 258 V CA -0.886 61.384 62.300 -0.050 0.000 0.850 258 V CB 1.648 33.350 31.823 -0.202 0.000 0.992 258 V HN 0.702 nan 8.190 nan 0.000 0.426 259 R N 3.345 123.866 120.500 0.035 0.000 2.460 259 R HA 0.679 5.019 4.340 -0.000 0.000 0.303 259 R C -1.207 175.059 176.300 -0.057 0.000 0.968 259 R CA -0.656 55.343 56.100 -0.168 0.000 0.889 259 R CB 2.313 32.419 30.300 -0.325 0.000 1.123 259 R HN 0.445 nan 8.270 nan 0.000 0.455 260 V N 3.970 123.771 119.914 -0.189 0.000 2.357 260 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 260 V C -0.971 175.123 176.094 -0.000 0.000 1.018 260 V CA -0.701 61.641 62.300 0.069 0.000 0.841 260 V CB 1.021 32.915 31.823 0.118 0.000 0.991 260 V HN 0.607 nan 8.190 nan 0.000 0.437 261 W N 3.462 124.784 121.300 0.036 0.000 2.570 261 W HA 0.656 5.316 4.660 -0.000 0.000 0.337 261 W C -0.319 176.251 176.519 0.083 0.000 1.067 261 W CA -1.152 56.225 57.345 0.054 0.000 1.229 261 W CB 1.012 30.481 29.460 0.014 0.000 1.355 261 W HN 0.257 nan 8.180 nan 0.000 0.555 262 V N 3.478 123.592 119.914 0.334 0.000 2.405 262 V HA -0.037 4.083 4.120 -0.000 0.000 0.264 262 V C 0.915 177.191 176.094 0.304 0.000 1.048 262 V CA -0.299 62.141 62.300 0.232 0.000 0.966 262 V CB 0.680 32.589 31.823 0.142 0.000 1.015 262 V HN 0.704 nan 8.190 nan 0.000 0.477 263 V N 4.893 124.948 119.914 0.235 0.000 2.380 263 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 263 V C 2.345 178.556 176.094 0.195 0.000 1.063 263 V CA 2.818 65.273 62.300 0.258 0.000 1.055 263 V CB -0.174 31.732 31.823 0.137 0.000 0.657 263 V HN 1.021 nan 8.190 nan 0.000 0.455 264 A N -1.226 121.664 122.820 0.117 0.000 1.874 264 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 264 A C 2.235 179.841 177.584 0.037 0.000 1.189 264 A CA 1.932 54.005 52.037 0.059 0.000 0.615 264 A CB -0.676 18.351 19.000 0.044 0.000 0.830 264 A HN 0.533 nan 8.150 nan 0.000 0.443 265 T N 0.420 115.009 114.554 0.059 0.000 3.081 265 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 265 T C 0.885 175.607 174.700 0.036 0.000 1.113 265 T CA 0.723 62.844 62.100 0.036 0.000 1.082 265 T CB -0.092 68.800 68.868 0.041 0.000 0.939 265 T HN 0.750 nan 8.240 nan 0.000 0.506 266 K N 1.483 121.938 120.400 0.093 0.000 3.104 266 K HA -0.309 4.011 4.320 -0.000 0.000 0.285 266 K C -0.125 176.626 176.600 0.252 0.000 1.136 266 K CA 1.523 57.901 56.287 0.150 0.000 0.842 266 K CB -2.307 30.024 32.500 -0.282 0.000 1.217 266 K HN 0.731 nan 8.250 nan 0.000 0.467 267 E N 0.722 121.023 120.200 0.169 0.000 2.369 267 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 267 E C -0.308 176.346 176.600 0.088 0.000 1.172 267 E CA -0.320 56.138 56.400 0.097 0.000 0.932 267 E CB 0.988 30.707 29.700 0.031 0.000 1.040 267 E HN 0.388 nan 8.360 nan 0.000 0.454 268 C N 2.087 121.329 119.300 -0.097 0.000 2.346 268 C HA 0.462 4.922 4.460 -0.000 0.000 0.326 268 C C 1.012 175.885 174.990 -0.196 0.000 1.224 268 C CA -1.107 57.764 59.018 -0.246 0.000 1.408 268 C CB 0.964 28.256 27.740 -0.748 0.000 2.089 268 C HN 0.812 nan 8.230 nan 0.000 0.456 269 K N 1.443 121.772 120.400 -0.119 0.000 2.103 269 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 269 K C 0.857 177.379 176.600 -0.130 0.000 1.048 269 K CA 1.557 57.791 56.287 -0.089 0.000 0.930 269 K CB 0.047 32.525 32.500 -0.037 0.000 0.716 269 K HN 0.936 nan 8.250 nan 0.000 0.444 270 A N 0.810 123.517 122.820 -0.188 0.000 2.515 270 A HA 0.415 4.735 4.320 -0.000 0.000 0.298 270 A C -1.449 175.957 177.584 -0.296 0.000 1.059 270 A CA -0.613 51.295 52.037 -0.214 0.000 0.698 270 A CB 1.768 20.653 19.000 -0.193 0.000 1.289 270 A HN 0.093 nan 8.150 nan 0.000 0.404 271 E N 1.936 121.976 120.200 -0.266 0.000 2.182 271 E HA 0.505 4.855 4.350 -0.000 0.000 0.258 271 E C -1.479 174.963 176.600 -0.264 0.000 0.879 271 E CA -0.374 55.866 56.400 -0.267 0.000 0.754 271 E CB 0.912 30.480 29.700 -0.219 0.000 1.162 271 E HN 0.628 nan 8.360 nan 0.000 0.419 272 L N 5.133 126.136 121.223 -0.368 0.000 2.261 272 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 272 L C 1.485 178.205 176.870 -0.249 0.000 1.059 272 L CA -0.444 54.068 54.840 -0.548 0.000 0.816 272 L CB 0.715 41.976 42.059 -1.330 0.000 1.191 272 L HN 0.458 nan 8.230 nan 0.000 0.431 273 R N 1.034 121.498 120.500 -0.059 0.000 2.225 273 R HA 0.057 4.397 4.340 -0.000 0.000 0.194 273 R C 0.533 176.916 176.300 0.139 0.000 0.957 273 R CA 0.281 56.406 56.100 0.043 0.000 1.042 273 R CB 0.529 30.836 30.300 0.012 0.000 1.004 273 R HN 0.570 nan 8.270 nan 0.000 0.509 274 E N 1.436 121.761 120.200 0.208 0.000 2.379 274 E HA -0.013 4.337 4.350 -0.000 0.000 0.209 274 E C -0.390 176.255 176.600 0.075 0.000 1.284 274 E CA 0.288 56.764 56.400 0.126 0.000 1.333 274 E CB -0.350 29.401 29.700 0.084 0.000 1.307 274 E HN 0.163 nan 8.360 nan 0.000 0.441 275 H N 0.508 119.654 119.070 0.127 0.000 2.463 275 H HA 0.291 4.846 4.556 -0.000 0.000 0.332 275 H C 1.261 176.607 175.328 0.030 0.000 1.127 275 H CA -0.355 55.728 56.048 0.058 0.000 1.238 275 H CB 1.005 30.815 29.762 0.080 0.000 1.478 275 H HN 0.011 nan 8.280 nan 0.000 0.499 276 R N 0.904 121.522 120.500 0.195 0.000 2.254 276 R HA 0.063 4.403 4.340 -0.000 0.000 0.195 276 R C 0.404 176.764 176.300 0.100 0.000 0.957 276 R CA 0.374 56.540 56.100 0.109 0.000 1.024 276 R CB 0.631 30.985 30.300 0.089 0.000 0.952 276 R HN 0.552 nan 8.270 nan 0.000 0.484 277 H N -0.801 118.214 119.070 -0.092 0.000 2.960 277 H HA 0.165 4.721 4.556 -0.000 0.000 0.323 277 H C -0.710 174.461 175.328 -0.262 0.000 1.326 277 H CA -0.781 55.165 56.048 -0.170 0.000 1.124 277 H CB 1.987 31.627 29.762 -0.204 0.000 1.853 277 H HN -0.291 nan 8.280 nan 0.000 0.536 278 V N 2.355 122.051 119.914 -0.364 0.000 2.790 278 V HA -0.089 4.031 4.120 -0.000 0.000 0.304 278 V C 0.400 176.286 176.094 -0.346 0.000 1.142 278 V CA 0.304 62.397 62.300 -0.345 0.000 1.282 278 V CB -0.185 31.381 31.823 -0.427 0.000 0.877 278 V HN 0.316 nan 8.190 nan 0.000 0.504 279 V N 4.211 123.941 119.914 -0.306 0.000 2.439 279 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 279 V C 0.764 176.687 176.094 -0.285 0.000 1.039 279 V CA -0.359 61.763 62.300 -0.296 0.000 0.913 279 V CB 1.239 32.985 31.823 -0.129 0.000 0.983 279 V HN 0.968 nan 8.190 nan 0.000 0.460 280 E N 1.255 121.288 120.200 -0.280 0.000 2.511 280 E HA 0.252 4.602 4.350 -0.000 0.000 0.209 280 E C -0.378 176.104 176.600 -0.197 0.000 0.986 280 E CA 0.168 56.407 56.400 -0.268 0.000 0.974 280 E CB 1.043 30.572 29.700 -0.285 0.000 1.030 280 E HN 0.764 nan 8.360 nan 0.000 0.490 281 C N 0.604 119.807 119.300 -0.161 0.000 2.888 281 C HA 0.615 5.075 4.460 -0.000 0.000 0.308 281 C C -1.312 173.611 174.990 -0.112 0.000 1.213 281 C CA -0.793 58.146 59.018 -0.132 0.000 1.461 281 C CB 0.967 28.622 27.740 -0.142 0.000 1.934 281 C HN 0.246 nan 8.230 nan 0.000 0.474 282 I N 0.982 121.481 120.570 -0.117 0.000 2.722 282 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 282 I C -0.419 175.607 176.117 -0.152 0.000 1.267 282 I CA -0.140 61.067 61.300 -0.155 0.000 1.036 282 I CB 1.831 39.712 38.000 -0.197 0.000 1.281 282 I HN 0.398 nan 8.210 nan 0.000 0.423 283 S N 2.832 118.422 115.700 -0.185 0.000 2.569 283 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 283 S C -1.612 172.955 174.600 -0.055 0.000 1.111 283 S CA -0.577 57.577 58.200 -0.077 0.000 0.887 283 S CB 1.307 64.489 63.200 -0.030 0.000 1.095 283 S HN 0.564 nan 8.310 nan 0.000 0.476 284 W N 1.640 123.041 121.300 0.169 0.000 2.381 284 W HA 0.670 5.330 4.660 -0.000 0.000 0.329 284 W C 0.349 177.095 176.519 0.378 0.000 1.157 284 W CA -0.616 56.870 57.345 0.236 0.000 1.240 284 W CB 0.677 30.241 29.460 0.173 0.000 1.199 284 W HN 0.714 nan 8.180 nan 0.000 0.579 285 A N 4.051 127.294 122.820 0.705 0.000 2.401 285 A HA 0.537 4.857 4.320 -0.000 0.000 0.259 285 A C -1.996 175.775 177.584 0.312 0.000 1.103 285 A CA -0.862 51.474 52.037 0.498 0.000 0.789 285 A CB -0.066 19.168 19.000 0.389 0.000 1.035 285 A HN 0.492 nan 8.150 nan 0.000 0.491 286 P HA 0.241 nan 4.420 nan 0.000 0.315 286 P C -0.504 176.842 177.300 0.076 0.000 1.370 286 P CA -0.304 62.872 63.100 0.126 0.000 0.854 286 P CB 0.010 31.785 31.700 0.126 0.000 2.140 287 E N 0.367 120.593 120.200 0.044 0.000 2.148 287 E HA 0.326 4.675 4.350 -0.000 0.000 0.308 287 E C -0.552 176.056 176.600 0.013 0.000 1.278 287 E CA -0.212 56.202 56.400 0.023 0.000 1.368 287 E CB -1.162 28.537 29.700 -0.002 0.000 1.229 287 E HN 0.222 nan 8.360 nan 0.000 0.494 288 S N -0.434 115.313 115.700 0.078 0.000 2.762 288 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 288 S C 0.479 175.267 174.600 0.314 0.000 0.752 288 S CA -0.637 57.680 58.200 0.195 0.000 1.029 288 S CB -0.308 62.958 63.200 0.110 0.000 1.502 288 S HN 0.154 nan 8.310 nan 0.000 0.510 289 S N 1.510 117.361 115.700 0.253 0.000 2.660 289 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 289 S C 1.348 176.108 174.600 0.267 0.000 0.966 289 S CA 0.451 58.836 58.200 0.308 0.000 0.940 289 S CB -0.831 62.513 63.200 0.240 0.000 0.773 289 S HN 0.833 nan 8.310 nan 0.000 0.535 290 Y N 2.017 122.364 120.300 0.079 0.000 2.256 290 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 290 Y C 2.233 178.171 175.900 0.063 0.000 1.155 290 Y CA 1.177 59.309 58.100 0.054 0.000 1.203 290 Y CB -0.909 37.558 38.460 0.011 0.000 0.980 290 Y HN 0.338 nan 8.280 nan 0.000 0.530 291 S N -0.083 115.194 115.700 -0.705 0.000 2.441 291 S HA -0.333 4.137 4.470 -0.000 0.000 0.242 291 S C 2.186 176.570 174.600 -0.360 0.000 1.018 291 S CA 1.373 59.118 58.200 -0.758 0.000 0.988 291 S CB -1.188 61.810 63.200 -0.337 0.000 0.778 291 S HN 0.678 nan 8.310 nan 0.000 0.498 292 S N 1.649 117.261 115.700 -0.146 0.000 2.407 292 S HA -0.267 4.203 4.470 -0.000 0.000 0.244 292 S C 1.561 176.122 174.600 -0.064 0.000 1.077 292 S CA 1.874 60.066 58.200 -0.013 0.000 1.159 292 S CB -0.934 62.317 63.200 0.085 0.000 1.045 292 S HN 0.676 nan 8.310 nan 0.000 0.438 293 I N 0.747 121.257 120.570 -0.100 0.000 2.346 293 I HA -0.400 3.770 4.170 -0.000 0.000 0.240 293 I C 2.296 178.380 176.117 -0.055 0.000 0.970 293 I CA 2.195 63.451 61.300 -0.074 0.000 1.269 293 I CB -0.373 37.571 38.000 -0.093 0.000 0.971 293 I HN 0.331 nan 8.210 nan 0.000 0.412 294 S N -1.149 114.503 115.700 -0.080 0.000 2.423 294 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 294 S C 0.935 175.521 174.600 -0.023 0.000 1.014 294 S CA 0.945 59.122 58.200 -0.038 0.000 0.965 294 S CB -0.069 63.118 63.200 -0.022 0.000 0.785 294 S HN 0.422 nan 8.310 nan 0.000 0.495 295 E N -0.357 119.828 120.200 -0.026 0.000 2.908 295 E HA 0.464 4.814 4.350 -0.000 0.000 0.291 295 E C -0.773 175.839 176.600 0.020 0.000 1.154 295 E CA -0.066 56.332 56.400 -0.003 0.000 0.784 295 E CB 1.206 30.903 29.700 -0.005 0.000 1.500 295 E HN 0.237 nan 8.360 nan 0.000 0.382 296 A N 1.883 124.714 122.820 0.020 0.000 2.469 296 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 296 A C 0.917 178.520 177.584 0.032 0.000 1.221 296 A CA 0.111 52.168 52.037 0.034 0.000 0.946 296 A CB 0.439 19.455 19.000 0.026 0.000 1.049 296 A HN 0.340 nan 8.150 nan 0.000 0.529 297 T N -1.523 113.046 114.554 0.025 0.000 2.914 297 T HA 0.621 4.971 4.350 -0.000 0.000 0.313 297 T C 1.350 176.065 174.700 0.025 0.000 1.137 297 T CA 0.415 62.529 62.100 0.022 0.000 0.946 297 T CB 0.797 69.674 68.868 0.016 0.000 1.558 297 T HN 1.241 nan 8.240 nan 0.000 0.565 298 G N -0.360 108.452 108.800 0.020 0.000 1.819 298 G HA2 0.126 4.086 3.960 -0.000 0.000 0.217 298 G HA3 0.126 4.086 3.960 -0.000 0.000 0.217 298 G C -0.144 174.765 174.900 0.016 0.000 1.982 298 G CA 0.194 45.305 45.100 0.020 0.000 1.468 298 G HN 1.032 nan 8.290 nan 0.000 0.474 299 S N 0.121 115.830 115.700 0.016 0.000 2.606 299 S HA 0.674 5.144 4.470 -0.000 0.000 0.290 299 S C 0.049 174.657 174.600 0.012 0.000 1.103 299 S CA 1.271 59.478 58.200 0.012 0.000 0.870 299 S CB 0.739 63.945 63.200 0.010 0.000 1.077 299 S HN 2.426 nan 8.310 nan 0.000 0.448 309 P HA 0.736 nan 4.420 nan 0.000 0.279 309 P C -1.308 175.857 177.300 -0.226 0.000 1.252 309 P CA -0.512 62.466 63.100 -0.202 0.000 0.811 309 P CB 1.069 32.762 31.700 -0.012 0.000 1.035 310 F N 0.542 120.689 119.950 0.329 0.000 2.569 310 F HA 0.481 5.008 4.527 -0.000 0.000 0.312 310 F C 0.257 176.287 175.800 0.384 0.000 1.109 310 F CA -1.004 57.184 58.000 0.312 0.000 0.919 310 F CB 2.271 41.415 39.000 0.240 0.000 1.211 310 F HN 0.178 nan 8.300 nan 0.000 0.446 311 L N 2.860 124.327 121.223 0.407 0.000 2.303 311 L HA 0.746 5.086 4.340 -0.000 0.000 0.256 311 L C -2.108 174.847 176.870 0.141 0.000 1.034 311 L CA -0.941 53.936 54.840 0.062 0.000 0.832 311 L CB 2.799 44.448 42.059 -0.684 0.000 1.403 311 L HN 0.613 nan 8.230 nan 0.000 0.419 312 L N 2.604 123.795 121.223 -0.053 0.000 2.404 312 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 312 L C -0.452 176.361 176.870 -0.096 0.000 0.980 312 L CA -0.206 54.553 54.840 -0.135 0.000 0.836 312 L CB 2.087 43.891 42.059 -0.424 0.000 1.238 312 L HN 0.981 nan 8.230 nan 0.000 0.408 313 S N 2.259 117.966 115.700 0.011 0.000 2.532 313 S HA 0.926 5.396 4.470 -0.000 0.000 0.301 313 S C -0.400 174.198 174.600 -0.004 0.000 1.083 313 S CA -0.560 57.686 58.200 0.076 0.000 1.025 313 S CB 2.338 65.760 63.200 0.371 0.000 1.056 313 S HN 0.715 nan 8.310 nan 0.000 0.494 314 G N 0.626 109.394 108.800 -0.054 0.000 2.701 314 G HA2 0.613 4.573 3.960 -0.000 0.000 0.300 314 G HA3 0.613 4.573 3.960 -0.000 0.000 0.300 314 G C -0.502 174.259 174.900 -0.231 0.000 1.410 314 G CA -0.245 44.771 45.100 -0.139 0.000 1.014 314 G HN 1.234 nan 8.290 nan 0.000 0.509 315 S N 1.235 116.736 115.700 -0.333 0.000 2.894 315 S HA 0.532 5.002 4.470 -0.000 0.000 0.298 315 S C 1.041 175.428 174.600 -0.355 0.000 1.054 315 S CA -0.743 57.186 58.200 -0.451 0.000 0.903 315 S CB 1.574 64.281 63.200 -0.822 0.000 1.356 315 S HN 0.433 nan 8.310 nan 0.000 0.626 316 R N -0.056 120.202 120.500 -0.402 0.000 2.175 316 R HA 0.237 4.577 4.340 -0.000 0.000 0.202 316 R C 1.266 177.371 176.300 -0.325 0.000 1.018 316 R CA 0.779 56.578 56.100 -0.502 0.000 1.029 316 R CB -0.734 28.985 30.300 -0.968 0.000 0.959 316 R HN 0.751 nan 8.270 nan 0.000 0.480 317 D N 0.950 121.198 120.400 -0.254 0.000 6.561 317 D HA -0.298 4.342 4.640 -0.000 0.000 0.194 317 D C 0.052 176.302 176.300 -0.084 0.000 1.820 317 D CA 2.357 56.279 54.000 -0.130 0.000 0.851 317 D CB 0.058 40.785 40.800 -0.120 0.000 0.789 317 D HN 0.060 nan 8.370 nan 0.000 0.761 318 K N -2.370 117.979 120.400 -0.085 0.000 3.423 318 K HA -0.152 4.168 4.320 -0.000 0.000 0.306 318 K C -0.688 175.893 176.600 -0.031 0.000 1.331 318 K CA 1.236 57.511 56.287 -0.021 0.000 0.905 318 K CB -2.096 30.420 32.500 0.026 0.000 1.332 318 K HN 0.433 nan 8.250 nan 0.000 0.473 319 T N -1.989 112.519 114.554 -0.077 0.000 2.886 319 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 319 T C -0.014 174.607 174.700 -0.133 0.000 1.012 319 T CA -1.059 60.988 62.100 -0.089 0.000 0.982 319 T CB 1.724 70.578 68.868 -0.023 0.000 1.018 319 T HN 0.101 nan 8.240 nan 0.000 0.451 320 I N 2.165 122.566 120.570 -0.281 0.000 2.488 320 I HA 0.505 4.675 4.170 -0.000 0.000 0.299 320 I C 0.409 176.314 176.117 -0.353 0.000 0.984 320 I CA -0.611 60.484 61.300 -0.341 0.000 1.250 320 I CB 1.250 38.911 38.000 -0.565 0.000 1.389 320 I HN 0.436 nan 8.210 nan 0.000 0.488 321 K N 6.332 126.503 120.400 -0.382 0.000 2.471 321 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 321 K C -1.206 174.952 176.600 -0.737 0.000 0.938 321 K CA -0.681 55.209 56.287 -0.661 0.000 0.796 321 K CB 2.310 34.199 32.500 -1.019 0.000 1.161 321 K HN 0.512 nan 8.250 nan 0.000 0.425 322 M N 2.617 121.795 119.600 -0.704 0.000 2.318 322 M HA 0.447 4.927 4.480 -0.000 0.000 0.347 322 M C -1.272 174.748 176.300 -0.468 0.000 1.175 322 M CA -0.168 54.845 55.300 -0.478 0.000 1.075 322 M CB 0.796 33.194 32.600 -0.336 0.000 1.614 322 M HN 0.541 nan 8.290 nan 0.000 0.456 323 W N 1.342 122.609 121.300 -0.054 0.000 3.645 323 W HA 0.325 4.985 4.660 -0.000 0.000 0.285 323 W C -1.367 175.319 176.519 0.279 0.000 1.266 323 W CA -1.741 55.635 57.345 0.050 0.000 1.212 323 W CB -0.447 29.006 29.460 -0.011 0.000 1.306 323 W HN 0.566 nan 8.180 nan 0.000 0.552 324 D N 0.804 121.575 120.400 0.617 0.000 2.264 324 D HA 0.216 4.856 4.640 -0.000 0.000 0.250 324 D C 0.981 177.388 176.300 0.179 0.000 1.113 324 D CA -0.495 53.761 54.000 0.428 0.000 0.871 324 D CB 2.206 43.067 40.800 0.103 0.000 1.167 324 D HN 0.239 nan 8.370 nan 0.000 0.447 325 V N 2.313 122.291 119.914 0.107 0.000 2.332 325 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 325 V C 2.743 178.836 176.094 -0.000 0.000 1.055 325 V CA 2.093 64.411 62.300 0.031 0.000 1.038 325 V CB -1.440 30.454 31.823 0.119 0.000 0.651 325 V HN 0.761 nan 8.190 nan 0.000 0.450 326 S N 2.175 117.870 115.700 -0.008 0.000 2.359 326 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 326 S C 2.006 176.601 174.600 -0.008 0.000 1.035 326 S CA 2.329 60.516 58.200 -0.022 0.000 1.018 326 S CB -1.113 62.058 63.200 -0.048 0.000 0.876 326 S HN 0.807 nan 8.310 nan 0.000 0.448 327 T N -3.174 111.390 114.554 0.017 0.000 3.051 327 T HA 0.471 4.821 4.350 -0.000 0.000 0.255 327 T C 1.730 176.445 174.700 0.025 0.000 1.085 327 T CA 0.792 62.908 62.100 0.027 0.000 1.109 327 T CB -0.470 68.430 68.868 0.055 0.000 0.921 327 T HN 1.403 nan 8.240 nan 0.000 0.488 328 G N 1.598 110.412 108.800 0.023 0.000 2.143 328 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.249 328 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.249 328 G C -0.053 174.900 174.900 0.088 0.000 0.981 328 G CA 0.189 45.289 45.100 0.001 0.000 0.665 328 G HN 0.459 nan 8.290 nan 0.000 0.528 329 M N 0.567 120.260 119.600 0.154 0.000 2.180 329 M HA 0.402 4.882 4.480 -0.000 0.000 0.350 329 M C 0.973 177.445 176.300 0.286 0.000 1.125 329 M CA -2.070 53.341 55.300 0.186 0.000 1.031 329 M CB 0.590 33.260 32.600 0.117 0.000 1.623 329 M HN 0.515 nan 8.290 nan 0.000 0.451 330 C N 6.571 126.022 119.300 0.252 0.000 2.667 330 C HA 0.215 4.675 4.460 -0.000 0.000 0.392 330 C C 1.608 176.550 174.990 -0.081 0.000 1.332 330 C CA -0.439 58.575 59.018 -0.007 0.000 1.594 330 C CB -1.596 26.008 27.740 -0.227 0.000 2.345 330 C HN 0.922 nan 8.230 nan 0.000 0.594 331 L N 5.002 126.172 121.223 -0.088 0.000 1.982 331 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 331 L C 1.236 178.031 176.870 -0.124 0.000 1.078 331 L CA 1.098 55.895 54.840 -0.071 0.000 0.749 331 L CB -0.739 41.281 42.059 -0.065 0.000 0.894 331 L HN 0.703 nan 8.230 nan 0.000 0.436 332 M N -1.437 118.047 119.600 -0.192 0.000 2.598 332 M HA 0.520 5.000 4.480 -0.000 0.000 0.317 332 M C -0.896 175.245 176.300 -0.265 0.000 1.179 332 M CA -0.404 54.789 55.300 -0.178 0.000 0.936 332 M CB 1.810 34.338 32.600 -0.121 0.000 1.713 332 M HN -0.254 nan 8.290 nan 0.000 0.460 333 T N 2.850 117.283 114.554 -0.203 0.000 2.788 333 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 333 T C -0.219 174.394 174.700 -0.145 0.000 1.009 333 T CA -0.568 61.398 62.100 -0.223 0.000 0.949 333 T CB 0.589 69.346 68.868 -0.186 0.000 0.946 333 T HN 0.586 nan 8.240 nan 0.000 0.453 334 L N 3.916 125.009 121.223 -0.215 0.000 2.387 334 L HA 0.228 4.568 4.340 -0.000 0.000 0.267 334 L C 0.366 177.166 176.870 -0.117 0.000 1.197 334 L CA -0.567 54.154 54.840 -0.198 0.000 1.070 334 L CB 0.255 41.963 42.059 -0.585 0.000 1.349 334 L HN 0.454 nan 8.230 nan 0.000 0.422 335 V N 3.605 123.571 119.914 0.087 0.000 2.456 335 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 335 V C 1.480 177.777 176.094 0.338 0.000 1.056 335 V CA 0.376 62.756 62.300 0.132 0.000 1.203 335 V CB -0.471 31.409 31.823 0.094 0.000 1.185 335 V HN 0.813 nan 8.190 nan 0.000 0.477 336 G N 3.825 112.831 108.800 0.344 0.000 2.447 336 G HA2 0.108 4.068 3.960 -0.000 0.000 0.269 336 G HA3 0.108 4.068 3.960 -0.000 0.000 0.269 336 G C 0.514 175.753 174.900 0.564 0.000 1.455 336 G CA -0.061 45.490 45.100 0.751 0.000 1.061 336 G HN 0.736 nan 8.290 nan 0.000 0.545 337 H N -1.529 117.704 119.070 0.272 0.000 3.352 337 H HA 0.192 4.748 4.556 -0.000 0.000 0.258 337 H C 0.904 176.285 175.328 0.088 0.000 1.429 337 H CA -0.021 56.104 56.048 0.128 0.000 1.923 337 H CB 0.556 30.367 29.762 0.082 0.000 1.517 337 H HN 0.298 nan 8.280 nan 0.000 0.639 338 D N -0.734 119.796 120.400 0.217 0.000 2.422 338 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 338 D C 0.210 176.555 176.300 0.074 0.000 1.047 338 D CA 0.360 54.432 54.000 0.121 0.000 0.885 338 D CB 0.608 41.471 40.800 0.106 0.000 1.035 338 D HN 0.254 nan 8.370 nan 0.000 0.502 339 N N -1.606 117.132 118.700 0.063 0.000 3.439 339 N HA 0.163 4.903 4.740 -0.000 0.000 0.343 339 N C -1.336 174.246 175.510 0.121 0.000 1.597 339 N CA -0.758 52.320 53.050 0.047 0.000 0.733 339 N CB 1.100 39.564 38.487 -0.039 0.000 1.973 339 N HN -0.243 nan 8.380 nan 0.000 0.646 340 W N 1.914 123.109 121.300 -0.174 0.000 2.385 340 W HA 0.134 4.793 4.660 -0.000 0.000 0.336 340 W C -0.491 175.906 176.519 -0.203 0.000 1.351 340 W CA -0.730 56.487 57.345 -0.214 0.000 1.295 340 W CB -0.793 28.502 29.460 -0.276 0.000 1.239 340 W HN 0.010 nan 8.180 nan 0.000 0.565 341 V N 6.291 126.200 119.914 -0.008 0.000 2.546 341 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 341 V C 1.054 177.085 176.094 -0.104 0.000 1.050 341 V CA -0.702 61.553 62.300 -0.075 0.000 0.981 341 V CB 1.444 33.193 31.823 -0.123 0.000 0.990 341 V HN 0.508 nan 8.190 nan 0.000 0.474 342 R N 2.271 122.711 120.500 -0.099 0.000 2.453 342 R HA 0.338 4.678 4.340 -0.000 0.000 0.233 342 R C 0.580 176.817 176.300 -0.105 0.000 0.895 342 R CA 0.601 56.638 56.100 -0.105 0.000 1.028 342 R CB 1.735 31.978 30.300 -0.096 0.000 1.255 342 R HN 0.857 nan 8.270 nan 0.000 0.571 343 G N 0.612 109.352 108.800 -0.100 0.000 2.734 343 G HA2 0.445 4.405 3.960 -0.000 0.000 0.293 343 G HA3 0.445 4.405 3.960 -0.000 0.000 0.293 343 G C -1.640 173.200 174.900 -0.099 0.000 1.422 343 G CA -0.222 44.826 45.100 -0.088 0.000 1.177 343 G HN -0.087 nan 8.290 nan 0.000 0.565 344 V N 3.491 123.338 119.914 -0.112 0.000 2.656 344 V HA 0.731 4.851 4.120 -0.000 0.000 0.307 344 V C -0.720 175.299 176.094 -0.125 0.000 1.051 344 V CA -0.791 61.414 62.300 -0.159 0.000 0.893 344 V CB 1.902 33.587 31.823 -0.231 0.000 0.999 344 V HN 0.667 nan 8.190 nan 0.000 0.426 345 L N 4.465 125.608 121.223 -0.132 0.000 2.482 345 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 345 L C -1.255 175.606 176.870 -0.015 0.000 0.957 345 L CA -0.239 54.594 54.840 -0.012 0.000 0.836 345 L CB 2.331 44.449 42.059 0.098 0.000 1.324 345 L HN 0.543 nan 8.230 nan 0.000 0.406 346 F N 1.800 121.829 119.950 0.132 0.000 2.404 346 F HA 0.284 4.811 4.527 -0.000 0.000 0.339 346 F C 0.846 176.763 175.800 0.195 0.000 1.105 346 F CA -0.599 57.500 58.000 0.165 0.000 1.087 346 F CB 1.363 40.454 39.000 0.152 0.000 1.143 346 F HN 0.559 nan 8.300 nan 0.000 0.491 347 H N 1.458 120.733 119.070 0.341 0.000 2.871 347 H HA -0.019 4.537 4.556 -0.000 0.000 0.377 347 H C 1.152 176.591 175.328 0.185 0.000 1.307 347 H CA 0.615 56.708 56.048 0.075 0.000 1.449 347 H CB 0.953 30.736 29.762 0.034 0.000 1.452 347 H HN 0.612 nan 8.280 nan 0.000 0.619 348 S N 0.714 116.088 115.700 -0.542 0.000 2.356 348 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 348 S C 1.889 176.294 174.600 -0.326 0.000 1.032 348 S CA 1.298 59.371 58.200 -0.212 0.000 1.005 348 S CB -0.721 62.581 63.200 0.170 0.000 0.867 348 S HN 0.832 nan 8.310 nan 0.000 0.449 349 G N -0.285 108.148 108.800 -0.610 0.000 2.752 349 G HA2 0.333 4.293 3.960 -0.000 0.000 0.209 349 G HA3 0.333 4.293 3.960 -0.000 0.000 0.209 349 G C 0.820 175.624 174.900 -0.159 0.000 1.392 349 G CA 0.994 45.932 45.100 -0.269 0.000 0.873 349 G HN 1.049 nan 8.290 nan 0.000 0.586 350 G N -1.523 107.241 108.800 -0.059 0.000 3.771 350 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 350 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 350 G C 0.870 175.730 174.900 -0.066 0.000 0.897 350 G CA 0.652 45.774 45.100 0.037 0.000 1.034 350 G HN 0.488 nan 8.290 nan 0.000 0.720 351 K N -0.179 119.958 120.400 -0.439 0.000 2.057 351 K HA 0.269 4.589 4.320 -0.000 0.000 0.206 351 K C 0.561 176.539 176.600 -1.037 0.000 1.050 351 K CA 1.053 56.794 56.287 -0.910 0.000 0.935 351 K CB -0.034 31.596 32.500 -1.451 0.000 0.715 351 K HN 0.479 nan 8.250 nan 0.000 0.439 352 F N -0.416 119.524 119.950 -0.017 0.000 2.639 352 F HA 0.529 5.056 4.527 -0.000 0.000 0.339 352 F C -0.001 176.139 175.800 0.567 0.000 1.071 352 F CA -1.634 56.471 58.000 0.175 0.000 0.994 352 F CB 0.977 40.010 39.000 0.056 0.000 1.341 352 F HN -0.326 nan 8.300 nan 0.000 0.498 353 I N 2.175 123.188 120.570 0.740 0.000 2.493 353 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 353 I C -0.950 175.368 176.117 0.336 0.000 0.998 353 I CA -0.806 60.774 61.300 0.467 0.000 1.137 353 I CB 1.957 40.080 38.000 0.206 0.000 1.310 353 I HN 0.272 nan 8.210 nan 0.000 0.445 354 L N 3.998 125.333 121.223 0.187 0.000 2.317 354 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 354 L C -0.220 176.690 176.870 0.067 0.000 1.024 354 L CA -0.174 54.747 54.840 0.135 0.000 0.810 354 L CB 1.773 43.889 42.059 0.094 0.000 1.240 354 L HN 0.646 nan 8.230 nan 0.000 0.427 355 S N 2.961 118.709 115.700 0.080 0.000 2.653 355 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 355 S C -0.695 173.912 174.600 0.011 0.000 1.153 355 S CA -0.785 57.419 58.200 0.007 0.000 1.036 355 S CB 0.674 63.834 63.200 -0.067 0.000 1.103 355 S HN 0.775 nan 8.310 nan 0.000 0.466 356 C N 3.719 122.998 119.300 -0.035 0.000 2.401 356 C HA 1.070 5.530 4.460 -0.000 0.000 0.356 356 C C 0.663 175.622 174.990 -0.052 0.000 1.192 356 C CA 0.396 59.387 59.018 -0.045 0.000 2.028 356 C CB 0.384 28.097 27.740 -0.044 0.000 2.344 356 C HN 1.407 nan 8.230 nan 0.000 0.525 357 A N 1.316 124.110 122.820 -0.044 0.000 2.583 357 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 357 A C -0.146 177.415 177.584 -0.039 0.000 1.258 357 A CA -0.115 51.894 52.037 -0.048 0.000 0.682 357 A CB 0.280 19.253 19.000 -0.045 0.000 1.332 357 A HN 0.709 nan 8.150 nan 0.000 0.485 358 D N 0.605 120.956 120.400 -0.083 0.000 2.349 358 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 358 D C -0.000 176.337 176.300 0.062 0.000 1.063 358 D CA 0.606 54.507 54.000 -0.164 0.000 0.847 358 D CB 0.241 40.686 40.800 -0.591 0.000 0.933 358 D HN 0.536 nan 8.370 nan 0.000 0.513 359 D N 0.811 121.241 120.400 0.050 0.000 2.676 359 D HA -0.063 4.577 4.640 -0.000 0.000 0.239 359 D C 0.043 176.400 176.300 0.096 0.000 1.213 359 D CA -0.247 53.798 54.000 0.075 0.000 0.835 359 D CB -0.516 40.310 40.800 0.045 0.000 1.009 359 D HN 0.133 nan 8.370 nan 0.000 0.479 360 K N -1.417 119.084 120.400 0.167 0.000 3.034 360 K HA -0.217 4.103 4.320 -0.000 0.000 0.255 360 K C -0.667 176.000 176.600 0.111 0.000 0.903 360 K CA 0.948 57.341 56.287 0.178 0.000 0.667 360 K CB -2.649 29.966 32.500 0.193 0.000 1.335 360 K HN 0.197 nan 8.250 nan 0.000 0.479 361 T N 0.540 115.119 114.554 0.040 0.000 2.893 361 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 361 T C -1.234 173.414 174.700 -0.086 0.000 1.027 361 T CA -1.000 61.076 62.100 -0.039 0.000 0.988 361 T CB 1.668 70.479 68.868 -0.095 0.000 1.043 361 T HN 0.246 nan 8.240 nan 0.000 0.461 362 L N 3.847 124.982 121.223 -0.148 0.000 2.264 362 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 362 L C -0.589 176.194 176.870 -0.144 0.000 1.044 362 L CA -0.526 54.210 54.840 -0.174 0.000 0.807 362 L CB 0.266 42.120 42.059 -0.342 0.000 1.192 362 L HN 0.562 nan 8.230 nan 0.000 0.425 363 R N 3.959 124.433 120.500 -0.043 0.000 2.494 363 R HA 0.694 5.034 4.340 -0.000 0.000 0.305 363 R C -1.092 175.276 176.300 0.113 0.000 0.959 363 R CA -0.704 55.389 56.100 -0.010 0.000 0.864 363 R CB 1.983 32.330 30.300 0.079 0.000 1.159 363 R HN 0.408 nan 8.270 nan 0.000 0.446 364 V N 3.057 122.921 119.914 -0.084 0.000 2.350 364 V HA 0.301 4.421 4.120 -0.000 0.000 0.276 364 V C -0.949 175.102 176.094 -0.072 0.000 1.028 364 V CA -0.709 61.585 62.300 -0.010 0.000 0.860 364 V CB 0.691 32.425 31.823 -0.148 0.000 0.990 364 V HN 0.689 nan 8.190 nan 0.000 0.453 365 W N 2.784 124.138 121.300 0.089 0.000 2.298 365 W HA 0.387 5.047 4.660 -0.000 0.000 0.327 365 W C 0.292 176.984 176.519 0.287 0.000 0.988 365 W CA -1.077 56.361 57.345 0.155 0.000 1.448 365 W CB 0.578 30.131 29.460 0.155 0.000 1.243 365 W HN 0.582 nan 8.180 nan 0.000 0.388 366 D N 2.373 122.964 120.400 0.318 0.000 2.380 366 D HA -0.146 4.494 4.640 -0.000 0.000 0.270 366 D C 1.041 177.532 176.300 0.318 0.000 1.363 366 D CA 0.281 54.506 54.000 0.375 0.000 1.057 366 D CB 0.088 41.001 40.800 0.188 0.000 1.096 366 D HN 0.461 nan 8.370 nan 0.000 0.524 367 Y N 2.327 122.819 120.300 0.319 0.000 2.561 367 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 367 Y C 1.108 177.082 175.900 0.122 0.000 1.141 367 Y CA -0.485 57.742 58.100 0.211 0.000 1.303 367 Y CB -0.512 38.065 38.460 0.195 0.000 1.015 367 Y HN 0.087 nan 8.280 nan 0.000 0.547 368 K N 4.358 124.717 120.400 -0.069 0.000 2.362 368 K HA -0.223 4.097 4.320 -0.000 0.000 0.261 368 K C -0.031 176.615 176.600 0.077 0.000 1.195 368 K CA 0.998 57.285 56.287 -0.000 0.000 1.233 368 K CB -0.512 31.999 32.500 0.019 0.000 0.795 368 K HN 0.795 nan 8.250 nan 0.000 0.498 369 N N 4.636 123.379 118.700 0.070 0.000 2.678 369 N HA -0.274 4.466 4.740 -0.000 0.000 0.268 369 N C -0.219 175.345 175.510 0.092 0.000 1.010 369 N CA 1.475 54.565 53.050 0.066 0.000 0.784 369 N CB -0.714 37.797 38.487 0.041 0.000 0.905 369 N HN 0.940 nan 8.380 nan 0.000 0.552 370 K N -1.339 119.144 120.400 0.138 0.000 10.062 370 K HA -0.333 3.987 4.320 -0.000 0.000 0.515 370 K C 0.036 176.768 176.600 0.219 0.000 0.373 370 K CA 2.241 58.628 56.287 0.166 0.000 1.953 370 K CB -0.977 31.586 32.500 0.104 0.000 0.729 370 K HN 0.621 nan 8.250 nan 0.000 1.124 371 R N 1.041 121.616 120.500 0.124 0.000 2.503 371 R HA -0.074 4.266 4.340 -0.000 0.000 0.271 371 R C 0.344 176.644 176.300 0.000 0.000 0.960 371 R CA 0.678 56.807 56.100 0.049 0.000 1.104 371 R CB -0.055 30.244 30.300 -0.000 0.000 0.879 371 R HN 0.444 nan 8.270 nan 0.000 0.420 372 C N 4.966 124.135 119.300 -0.219 0.000 2.369 372 C HA 0.328 4.788 4.460 -0.000 0.000 0.358 372 C C 1.553 176.316 174.990 -0.378 0.000 1.274 372 C CA -0.609 58.085 59.018 -0.540 0.000 1.935 372 C CB -0.139 26.918 27.740 -1.139 0.000 2.431 372 C HN 1.035 nan 8.230 nan 0.000 0.545 373 M N 4.591 123.986 119.600 -0.342 0.000 2.429 373 M HA 0.370 4.850 4.480 -0.000 0.000 0.265 373 M C 0.453 176.605 176.300 -0.246 0.000 1.120 373 M CA 1.178 56.322 55.300 -0.260 0.000 1.173 373 M CB -0.042 32.391 32.600 -0.279 0.000 1.343 373 M HN 0.639 nan 8.290 nan 0.000 0.464 374 K N -0.567 119.675 120.400 -0.262 0.000 2.509 374 K HA 0.562 4.882 4.320 -0.000 0.000 0.266 374 K C -1.551 174.955 176.600 -0.157 0.000 0.987 374 K CA -0.613 55.560 56.287 -0.190 0.000 0.868 374 K CB 2.544 34.938 32.500 -0.175 0.000 1.421 374 K HN 0.076 nan 8.250 nan 0.000 0.444 375 T N 2.422 116.920 114.554 -0.094 0.000 3.548 375 T HA 0.359 4.709 4.350 -0.000 0.000 0.329 375 T C -1.631 173.043 174.700 -0.043 0.000 0.960 375 T CA -0.733 61.346 62.100 -0.034 0.000 1.041 375 T CB 0.239 69.158 68.868 0.084 0.000 1.065 375 T HN 0.464 nan 8.240 nan 0.000 0.459 376 L N 1.284 122.460 121.223 -0.078 0.000 2.356 376 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 376 L C -0.253 176.584 176.870 -0.055 0.000 0.996 376 L CA -1.187 53.616 54.840 -0.063 0.000 0.822 376 L CB 0.921 42.925 42.059 -0.092 0.000 1.256 376 L HN 0.225 nan 8.230 nan 0.000 0.413 377 N N 2.320 121.024 118.700 0.006 0.000 2.598 377 N HA 0.181 4.921 4.740 -0.000 0.000 0.300 377 N C 1.212 176.757 175.510 0.059 0.000 1.224 377 N CA 0.487 53.557 53.050 0.034 0.000 1.125 377 N CB 1.153 39.667 38.487 0.044 0.000 1.468 377 N HN 0.868 nan 8.380 nan 0.000 0.504 378 A N 1.640 124.469 122.820 0.015 0.000 1.908 378 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 378 A C 0.740 178.262 177.584 -0.104 0.000 1.181 378 A CA 1.302 53.344 52.037 0.009 0.000 0.627 378 A CB -0.100 18.850 19.000 -0.084 0.000 0.818 378 A HN 0.554 nan 8.150 nan 0.000 0.445 379 H N -2.720 116.433 119.070 0.140 0.000 2.906 379 H HA 0.274 4.830 4.556 -0.000 0.000 0.337 379 H C 0.393 175.774 175.328 0.088 0.000 1.257 379 H CA -0.330 55.793 56.048 0.126 0.000 1.192 379 H CB 0.989 30.822 29.762 0.119 0.000 1.912 379 H HN 0.321 nan 8.280 nan 0.000 0.573 380 E N 0.226 120.573 120.200 0.245 0.000 2.011 380 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 380 E C 0.730 177.399 176.600 0.114 0.000 0.979 380 E CA 0.634 57.111 56.400 0.128 0.000 0.822 380 E CB 0.000 29.760 29.700 0.099 0.000 0.782 380 E HN 0.379 nan 8.360 nan 0.000 0.459 381 H N 0.865 119.926 119.070 -0.014 0.000 2.103 381 H HA 0.154 4.710 4.556 -0.000 0.000 0.293 381 H C -0.097 175.185 175.328 -0.077 0.000 1.724 381 H CA -0.777 55.172 56.048 -0.165 0.000 1.448 381 H CB -0.108 29.487 29.762 -0.278 0.000 1.742 381 H HN -0.028 nan 8.280 nan 0.000 0.661 382 F N -0.818 119.234 119.950 0.169 0.000 2.399 382 F HA 0.505 5.032 4.527 -0.000 0.000 0.328 382 F C -0.216 175.466 175.800 -0.196 0.000 1.084 382 F CA -1.314 56.658 58.000 -0.046 0.000 1.053 382 F CB 0.511 39.492 39.000 -0.032 0.000 1.209 382 F HN -0.041 nan 8.300 nan 0.000 0.502 383 V N 2.617 122.607 119.914 0.128 0.000 2.353 383 V HA 0.052 4.172 4.120 -0.000 0.000 0.264 383 V C 0.560 176.630 176.094 -0.041 0.000 1.049 383 V CA -0.088 62.198 62.300 -0.024 0.000 0.896 383 V CB 0.329 32.178 31.823 0.043 0.000 1.025 383 V HN 1.070 nan 8.190 nan 0.000 0.475 384 T N 2.646 117.156 114.554 -0.072 0.000 2.701 384 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 384 T C 0.809 175.467 174.700 -0.069 0.000 1.040 384 T CA 1.374 63.432 62.100 -0.070 0.000 1.147 384 T CB 0.050 68.873 68.868 -0.075 0.000 0.865 384 T HN 0.720 nan 8.240 nan 0.000 0.426 385 S N 0.651 116.314 115.700 -0.063 0.000 2.697 385 S HA 0.820 5.290 4.470 -0.000 0.000 0.289 385 S C -0.975 173.604 174.600 -0.036 0.000 1.149 385 S CA -1.234 56.934 58.200 -0.052 0.000 0.850 385 S CB 2.240 65.407 63.200 -0.055 0.000 1.151 385 S HN 0.551 nan 8.310 nan 0.000 0.491 386 L N -1.604 119.600 121.223 -0.032 0.000 2.630 386 L HA 1.005 5.345 4.340 -0.000 0.000 0.258 386 L C -2.235 174.618 176.870 -0.028 0.000 1.072 386 L CA -0.755 54.071 54.840 -0.022 0.000 0.885 386 L CB 2.233 44.287 42.059 -0.009 0.000 1.502 386 L HN 0.706 nan 8.230 nan 0.000 0.406 387 D N 0.034 120.416 120.400 -0.030 0.000 2.726 387 D HA 0.402 5.042 4.640 -0.000 0.000 0.203 387 D C -1.942 174.428 176.300 0.117 0.000 1.297 387 D CA -0.070 53.918 54.000 -0.019 0.000 0.863 387 D CB 1.676 42.323 40.800 -0.255 0.000 1.669 387 D HN 0.548 nan 8.370 nan 0.000 0.561 388 F N 2.494 122.564 119.950 0.200 0.000 2.403 388 F HA 0.443 4.970 4.527 -0.000 0.000 0.326 388 F C 0.072 176.196 175.800 0.540 0.000 1.081 388 F CA -0.341 57.868 58.000 0.348 0.000 1.041 388 F CB 1.222 40.401 39.000 0.298 0.000 1.234 388 F HN 0.365 nan 8.300 nan 0.000 0.503 389 H N 4.166 123.163 119.070 -0.122 0.000 2.489 389 H HA 0.188 4.744 4.556 -0.000 0.000 0.322 389 H C 0.853 176.333 175.328 0.253 0.000 1.091 389 H CA -0.667 55.345 56.048 -0.059 0.000 1.291 389 H CB 1.365 30.779 29.762 -0.579 0.000 1.436 389 H HN 0.669 nan 8.280 nan 0.000 0.480 390 K N 2.008 122.666 120.400 0.429 0.000 2.026 390 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 390 K C 1.402 178.129 176.600 0.213 0.000 1.048 390 K CA 1.667 58.150 56.287 0.327 0.000 0.929 390 K CB 0.128 32.767 32.500 0.232 0.000 0.713 390 K HN 0.555 nan 8.250 nan 0.000 0.439 391 T N 0.254 114.713 114.554 -0.157 0.000 2.837 391 T HA 0.136 4.486 4.350 -0.000 0.000 0.248 391 T C 0.453 175.214 174.700 0.102 0.000 1.033 391 T CA 0.739 62.742 62.100 -0.162 0.000 1.150 391 T CB 0.095 68.772 68.868 -0.318 0.000 0.865 391 T HN 0.305 nan 8.240 nan 0.000 0.425 392 A N 1.954 124.634 122.820 -0.234 0.000 2.281 392 A HA 0.636 4.956 4.320 -0.000 0.000 0.329 392 A C -2.509 175.046 177.584 -0.049 0.000 1.122 392 A CA -1.680 50.469 52.037 0.187 0.000 0.850 392 A CB 0.634 19.833 19.000 0.332 0.000 1.207 392 A HN 0.176 nan 8.150 nan 0.000 0.495 393 P HA 0.386 nan 4.420 nan 0.000 0.219 393 P C -1.592 175.056 177.300 -1.088 0.000 1.847 393 P CA 0.338 62.884 63.100 -0.923 0.000 1.059 393 P CB -0.551 30.908 31.700 -0.402 0.000 1.900 394 Y N -0.230 119.702 120.300 -0.614 0.000 2.581 394 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 394 Y C 0.173 175.917 175.900 -0.260 0.000 1.036 394 Y CA -1.109 56.829 58.100 -0.269 0.000 1.042 394 Y CB 2.249 40.636 38.460 -0.122 0.000 1.289 394 Y HN -0.114 nan 8.280 nan 0.000 0.471 395 V N 1.690 121.735 119.914 0.219 0.000 2.876 395 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 395 V C -0.846 175.446 176.094 0.330 0.000 1.085 395 V CA -1.110 61.331 62.300 0.236 0.000 0.945 395 V CB 1.669 33.625 31.823 0.221 0.000 1.017 395 V HN 0.578 nan 8.190 nan 0.000 0.428 396 V N 0.007 119.969 119.914 0.080 0.000 2.914 396 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 396 V C -0.309 175.841 176.094 0.093 0.000 1.084 396 V CA -0.469 61.879 62.300 0.081 0.000 0.963 396 V CB 1.899 33.576 31.823 -0.242 0.000 1.025 396 V HN 0.896 nan 8.190 nan 0.000 0.432 397 T N 2.102 116.787 114.554 0.219 0.000 2.991 397 T HA 0.731 5.081 4.350 -0.000 0.000 0.303 397 T C 0.116 174.923 174.700 0.178 0.000 1.015 397 T CA -0.045 62.189 62.100 0.223 0.000 1.007 397 T CB 1.563 70.661 68.868 0.384 0.000 1.034 397 T HN 1.312 nan 8.240 nan 0.000 0.446 398 G N 1.386 110.202 108.800 0.025 0.000 2.509 398 G HA2 0.818 4.778 3.960 -0.000 0.000 0.328 398 G HA3 0.818 4.778 3.960 -0.000 0.000 0.328 398 G C -0.577 174.205 174.900 -0.198 0.000 1.194 398 G CA -0.416 44.642 45.100 -0.071 0.000 0.967 398 G HN 1.035 nan 8.290 nan 0.000 0.488 399 S N -2.116 113.435 115.700 -0.249 0.000 2.669 399 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 399 S C 0.485 174.962 174.600 -0.205 0.000 1.149 399 S CA 0.216 58.238 58.200 -0.297 0.000 0.842 399 S CB 0.770 63.581 63.200 -0.648 0.000 1.160 399 S HN 0.837 nan 8.310 nan 0.000 0.487 400 V N 1.542 121.317 119.914 -0.232 0.000 2.951 400 V HA 0.024 4.144 4.120 -0.000 0.000 0.255 400 V C 2.016 178.043 176.094 -0.112 0.000 1.088 400 V CA 1.668 63.827 62.300 -0.236 0.000 1.109 400 V CB -1.232 30.233 31.823 -0.596 0.000 0.724 400 V HN 0.981 nan 8.190 nan 0.000 0.471 401 D N 0.579 120.936 120.400 -0.072 0.000 2.407 401 D HA -0.197 4.443 4.640 -0.000 0.000 0.234 401 D C 0.939 177.264 176.300 0.041 0.000 1.029 401 D CA 0.340 54.364 54.000 0.040 0.000 0.937 401 D CB -0.615 40.256 40.800 0.118 0.000 0.882 401 D HN 0.614 nan 8.370 nan 0.000 0.531 402 Q N -1.175 118.628 119.800 0.004 0.000 2.502 402 Q HA -0.148 4.192 4.340 -0.000 0.000 0.273 402 Q C -0.715 175.334 176.000 0.082 0.000 1.127 402 Q CA 1.151 56.985 55.803 0.051 0.000 0.952 402 Q CB -2.462 26.328 28.738 0.087 0.000 1.333 402 Q HN 0.673 nan 8.270 nan 0.000 0.494 403 T N -3.386 111.194 114.554 0.044 0.000 2.909 403 T HA 0.711 5.061 4.350 -0.000 0.000 0.299 403 T C -0.136 174.579 174.700 0.025 0.000 1.073 403 T CA -0.825 61.307 62.100 0.053 0.000 0.999 403 T CB 2.371 71.310 68.868 0.118 0.000 1.098 403 T HN 0.021 nan 8.240 nan 0.000 0.477 404 V N 2.389 122.231 119.914 -0.119 0.000 2.427 404 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 404 V C 0.072 176.103 176.094 -0.104 0.000 1.034 404 V CA -0.795 61.423 62.300 -0.137 0.000 0.893 404 V CB 1.273 32.867 31.823 -0.381 0.000 0.982 404 V HN 0.846 nan 8.190 nan 0.000 0.452 405 K N 2.883 123.333 120.400 0.083 0.000 2.259 405 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 405 K C -1.319 175.257 176.600 -0.040 0.000 0.936 405 K CA -0.709 55.553 56.287 -0.041 0.000 0.810 405 K CB 2.459 34.952 32.500 -0.011 0.000 1.143 405 K HN 0.483 nan 8.250 nan 0.000 0.427 406 V N 2.036 121.773 119.914 -0.295 0.000 2.483 406 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 406 V C -1.295 174.658 176.094 -0.237 0.000 1.035 406 V CA -0.879 61.404 62.300 -0.029 0.000 0.896 406 V CB 0.856 32.777 31.823 0.163 0.000 0.986 406 V HN 0.715 nan 8.190 nan 0.000 0.447 407 W N 2.507 123.902 121.300 0.159 0.000 2.631 407 W HA 0.555 5.215 4.660 -0.000 0.000 0.321 407 W C 0.338 176.838 176.519 -0.031 0.000 1.004 407 W CA -0.608 56.775 57.345 0.063 0.000 1.291 407 W CB 0.630 30.109 29.460 0.031 0.000 1.300 407 W HN 0.535 nan 8.180 nan 0.000 0.422 408 E N 0.000 120.236 120.200 0.060 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.290 56.400 -0.183 0.000 0.976 408 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440