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_D 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 0.000 176.500 176.600 -0.166 0.000 0.988 92 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 92 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 93 E N -0.051 120.119 120.200 -0.050 0.000 2.461 93 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 93 E C -0.219 176.475 176.600 0.158 0.000 1.143 93 E CA 0.598 57.040 56.400 0.070 0.000 0.994 93 E CB 0.356 30.113 29.700 0.096 0.000 0.973 93 E HN 0.751 nan 8.360 nan 0.000 0.457 94 W N -0.366 121.066 121.300 0.220 0.000 3.033 94 W HA 0.580 5.240 4.660 0.000 0.000 0.336 94 W C -1.087 175.556 176.519 0.207 0.000 1.173 94 W CA -1.332 56.167 57.345 0.258 0.000 1.185 94 W CB 1.417 31.163 29.460 0.477 0.000 1.425 94 W HN 0.532 nan 8.180 nan 0.000 0.536 95 I N 5.672 126.497 120.570 0.425 0.000 2.297 95 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 95 I C -1.413 174.710 176.117 0.009 0.000 1.033 95 I CA -1.838 59.544 61.300 0.137 0.000 1.253 95 I CB 1.494 39.556 38.000 0.103 0.000 1.396 95 I HN 0.076 nan 8.210 nan 0.000 0.476 96 P HA 0.141 nan 4.420 nan 0.000 0.261 96 P C 0.060 177.359 177.300 -0.002 0.000 1.268 96 P CA 0.255 63.395 63.100 0.067 0.000 0.833 96 P CB 0.227 31.937 31.700 0.018 0.000 1.231 97 R N -1.676 118.820 120.500 -0.006 0.000 1.895 97 R HA 0.456 4.796 4.340 -0.000 0.000 0.129 97 R C -1.431 174.926 176.300 0.094 0.000 2.021 97 R CA -0.561 55.536 56.100 -0.006 0.000 1.709 97 R CB -2.068 28.209 30.300 -0.038 0.000 1.397 97 R HN -0.252 nan 8.270 nan 0.000 0.484 98 P HA -0.207 nan 4.420 nan 0.000 0.299 98 P C -2.434 174.967 177.300 0.168 0.000 1.967 98 P CA 0.738 63.896 63.100 0.096 0.000 1.763 98 P CB -0.807 30.935 31.700 0.069 0.000 0.242 99 P HA 0.221 nan 4.420 nan 0.000 0.294 99 P C -0.971 176.361 177.300 0.054 0.000 1.294 99 P CA -0.507 62.689 63.100 0.160 0.000 0.827 99 P CB 0.445 32.181 31.700 0.059 0.000 0.992 100 E N 1.635 121.760 120.200 -0.125 0.000 3.056 100 E HA -0.141 4.209 4.350 -0.000 0.000 0.264 100 E C 0.166 176.550 176.600 -0.360 0.000 0.899 100 E CA 0.610 56.612 56.400 -0.663 0.000 0.966 100 E CB -0.006 29.036 29.700 -1.096 0.000 0.913 100 E HN 0.360 nan 8.360 nan 0.000 0.522 101 K N 1.672 121.876 120.400 -0.326 0.000 2.358 101 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 101 K C -0.841 175.489 176.600 -0.449 0.000 1.025 101 K CA 0.041 56.150 56.287 -0.297 0.000 1.104 101 K CB 0.416 32.802 32.500 -0.191 0.000 0.855 101 K HN 0.544 nan 8.250 nan 0.000 0.531 102 Y N -0.488 119.655 120.300 -0.262 0.000 2.376 102 Y HA 0.337 4.887 4.550 -0.000 0.000 0.321 102 Y C -1.421 174.275 175.900 -0.341 0.000 1.189 102 Y CA -1.262 56.688 58.100 -0.251 0.000 1.069 102 Y CB 2.024 40.358 38.460 -0.209 0.000 1.292 102 Y HN -0.168 nan 8.280 nan 0.000 0.430 103 A N 5.361 128.124 122.820 -0.095 0.000 2.310 103 A HA 0.735 5.055 4.320 -0.000 0.000 0.304 103 A C -1.465 175.975 177.584 -0.239 0.000 1.231 103 A CA -0.550 51.370 52.037 -0.197 0.000 0.799 103 A CB 0.408 19.307 19.000 -0.167 0.000 1.162 103 A HN 0.718 nan 8.150 nan 0.000 0.486 104 L N 3.365 124.351 121.223 -0.394 0.000 2.259 104 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 104 L C 0.710 177.280 176.870 -0.500 0.000 1.051 104 L CA -0.292 54.172 54.840 -0.626 0.000 0.824 104 L CB 1.274 42.591 42.059 -1.236 0.000 1.206 104 L HN 0.780 nan 8.230 nan 0.000 0.429 105 S N 1.069 116.603 115.700 -0.276 0.000 2.617 105 S HA 0.879 5.349 4.470 -0.000 0.000 0.283 105 S C 0.581 175.265 174.600 0.140 0.000 1.189 105 S CA 0.169 58.335 58.200 -0.058 0.000 1.036 105 S CB 2.169 65.379 63.200 0.016 0.000 1.014 105 S HN 0.816 nan 8.310 nan 0.000 0.522 106 G N 0.384 109.363 108.800 0.298 0.000 3.859 106 G HA2 0.028 3.988 3.960 -0.000 0.000 0.198 106 G HA3 0.028 3.988 3.960 -0.000 0.000 0.198 106 G C 0.002 175.071 174.900 0.282 0.000 0.972 106 G CA -0.517 44.900 45.100 0.528 0.000 0.882 106 G HN 0.731 nan 8.290 nan 0.000 0.364 107 H N 0.766 120.015 119.070 0.299 0.000 2.822 107 H HA 0.314 4.870 4.556 -0.000 0.000 0.373 107 H C 0.810 176.208 175.328 0.116 0.000 1.223 107 H CA 0.511 56.670 56.048 0.184 0.000 1.436 107 H CB 0.814 30.669 29.762 0.154 0.000 1.439 107 H HN 0.152 nan 8.280 nan 0.000 0.618 108 R N 0.328 120.971 120.500 0.239 0.000 2.468 108 R HA 0.237 4.577 4.340 -0.000 0.000 0.280 108 R C -0.397 175.963 176.300 0.100 0.000 0.963 108 R CA 0.048 56.228 56.100 0.133 0.000 1.083 108 R CB 0.650 31.007 30.300 0.095 0.000 1.200 108 R HN 0.336 nan 8.270 nan 0.000 0.541 109 S N -0.267 115.496 115.700 0.104 0.000 2.597 109 S HA 0.242 4.712 4.470 -0.000 0.000 0.274 109 S C -2.861 171.735 174.600 -0.007 0.000 1.132 109 S CA -0.999 57.227 58.200 0.044 0.000 0.835 109 S CB 1.881 65.106 63.200 0.041 0.000 1.092 109 S HN -0.160 nan 8.310 nan 0.000 0.457 110 P HA 0.032 nan 4.420 nan 0.000 0.266 110 P C -0.930 176.293 177.300 -0.129 0.000 1.180 110 P CA -0.023 63.037 63.100 -0.067 0.000 0.765 110 P CB 0.190 31.863 31.700 -0.046 0.000 0.806 111 V N 2.697 122.517 119.914 -0.157 0.000 2.567 111 V HA 0.196 4.316 4.120 -0.000 0.000 0.289 111 V C 1.245 177.267 176.094 -0.121 0.000 1.049 111 V CA 0.179 62.354 62.300 -0.208 0.000 0.969 111 V CB 0.979 32.693 31.823 -0.182 0.000 0.995 111 V HN 0.609 nan 8.190 nan 0.000 0.471 112 T N 2.184 116.677 114.554 -0.102 0.000 3.038 112 T HA 0.269 4.619 4.350 -0.000 0.000 0.244 112 T C 0.581 175.265 174.700 -0.026 0.000 1.016 112 T CA 0.104 62.176 62.100 -0.047 0.000 1.098 112 T CB 0.176 69.025 68.868 -0.032 0.000 0.954 112 T HN 0.431 nan 8.240 nan 0.000 0.469 113 R N 0.544 121.029 120.500 -0.026 0.000 2.643 113 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 113 R C -2.123 174.172 176.300 -0.008 0.000 1.037 113 R CA -0.466 55.630 56.100 -0.008 0.000 0.894 113 R CB 1.787 32.089 30.300 0.002 0.000 1.238 113 R HN 0.020 nan 8.270 nan 0.000 0.459 114 V N 3.554 123.460 119.914 -0.014 0.000 2.823 114 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 114 V C -0.313 175.738 176.094 -0.073 0.000 1.072 114 V CA -0.808 61.464 62.300 -0.048 0.000 0.937 114 V CB 2.231 34.006 31.823 -0.080 0.000 1.013 114 V HN 0.598 nan 8.190 nan 0.000 0.430 115 I N 2.353 122.854 120.570 -0.115 0.000 2.722 115 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 115 I C -1.494 174.601 176.117 -0.037 0.000 1.267 115 I CA -0.214 61.066 61.300 -0.033 0.000 1.036 115 I CB 2.632 40.629 38.000 -0.004 0.000 1.281 115 I HN 0.527 nan 8.210 nan 0.000 0.423 116 F N 4.314 124.335 119.950 0.118 0.000 2.399 116 F HA 0.340 4.867 4.527 -0.000 0.000 0.334 116 F C 0.821 176.759 175.800 0.230 0.000 1.097 116 F CA -0.459 57.565 58.000 0.039 0.000 1.076 116 F CB 1.051 39.885 39.000 -0.277 0.000 1.162 116 F HN 0.409 nan 8.300 nan 0.000 0.495 117 H N 4.604 123.889 119.070 0.358 0.000 2.683 117 H HA 0.139 4.695 4.556 -0.000 0.000 0.339 117 H C -1.839 173.526 175.328 0.061 0.000 1.081 117 H CA -1.579 54.491 56.048 0.036 0.000 1.432 117 H CB 1.862 31.569 29.762 -0.092 0.000 1.462 117 H HN 0.345 nan 8.280 nan 0.000 0.557 118 P HA -0.108 nan 4.420 nan 0.000 0.225 118 P C 0.776 178.050 177.300 -0.043 0.000 1.148 118 P CA 0.679 63.681 63.100 -0.163 0.000 0.779 118 P CB 0.588 32.135 31.700 -0.255 0.000 0.780 119 V N -3.646 116.268 119.914 0.000 0.000 3.449 119 V HA 0.184 4.304 4.120 -0.000 0.000 0.208 119 V C 0.858 177.076 176.094 0.207 0.000 1.269 119 V CA 0.039 62.403 62.300 0.107 0.000 1.301 119 V CB -0.822 31.047 31.823 0.076 0.000 1.306 119 V HN -0.199 nan 8.190 nan 0.000 0.531 120 F N 2.263 122.440 119.950 0.378 0.000 2.444 120 F HA 0.221 4.748 4.527 -0.000 0.000 0.331 120 F C 1.587 177.487 175.800 0.166 0.000 1.167 120 F CA 0.604 58.675 58.000 0.118 0.000 1.262 120 F CB 0.637 39.537 39.000 -0.166 0.000 1.196 120 F HN 0.122 nan 8.300 nan 0.000 0.583 121 S N 0.869 116.714 115.700 0.241 0.000 3.227 121 S HA 0.354 4.824 4.470 -0.000 0.000 0.249 121 S C -0.370 174.154 174.600 -0.126 0.000 1.322 121 S CA -0.395 57.801 58.200 -0.006 0.000 1.253 121 S CB -0.895 62.211 63.200 -0.155 0.000 1.076 121 S HN 0.334 nan 8.310 nan 0.000 0.471 122 V N 2.362 122.478 119.914 0.337 0.000 2.962 122 V HA 0.728 4.848 4.120 -0.000 0.000 0.313 122 V C -0.447 176.030 176.094 0.637 0.000 1.099 122 V CA -0.907 61.608 62.300 0.358 0.000 0.971 122 V CB 2.188 34.094 31.823 0.137 0.000 1.028 122 V HN 0.764 nan 8.190 nan 0.000 0.430 123 M N 4.473 124.403 119.600 0.551 0.000 2.550 123 M HA 0.744 5.224 4.480 -0.000 0.000 0.292 123 M C -2.315 174.193 176.300 0.346 0.000 1.221 123 M CA -0.425 55.104 55.300 0.382 0.000 0.873 123 M CB 2.081 34.710 32.600 0.049 0.000 1.727 123 M HN 0.374 nan 8.290 nan 0.000 0.459 124 V N 2.492 122.564 119.914 0.263 0.000 2.715 124 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 124 V C -0.342 175.862 176.094 0.183 0.000 1.054 124 V CA -0.369 62.069 62.300 0.230 0.000 0.928 124 V CB 2.042 33.960 31.823 0.159 0.000 1.007 124 V HN 0.999 nan 8.190 nan 0.000 0.437 125 S N 2.934 118.788 115.700 0.257 0.000 2.541 125 S HA 0.927 5.397 4.470 -0.000 0.000 0.280 125 S C -0.720 174.010 174.600 0.217 0.000 1.112 125 S CA -0.224 58.133 58.200 0.260 0.000 0.925 125 S CB 2.059 65.527 63.200 0.446 0.000 1.067 125 S HN 1.383 nan 8.310 nan 0.000 0.479 126 A N 1.468 124.330 122.820 0.070 0.000 2.356 126 A HA 0.963 5.283 4.320 -0.000 0.000 0.323 126 A C 0.006 177.509 177.584 -0.136 0.000 1.119 126 A CA -0.540 51.506 52.037 0.014 0.000 0.790 126 A CB 1.637 20.643 19.000 0.011 0.000 1.273 126 A HN 1.766 nan 8.150 nan 0.000 0.452 127 S N -0.429 115.192 115.700 -0.131 0.000 2.656 127 S HA 0.364 4.834 4.470 -0.000 0.000 0.273 127 S C -0.501 174.064 174.600 -0.059 0.000 1.168 127 S CA -0.236 57.834 58.200 -0.216 0.000 0.817 127 S CB 0.922 63.810 63.200 -0.519 0.000 1.146 127 S HN 0.670 nan 8.310 nan 0.000 0.475 128 E N 0.789 120.963 120.200 -0.044 0.000 2.322 128 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 128 E C -0.284 176.337 176.600 0.036 0.000 1.198 128 E CA 0.031 56.434 56.400 0.005 0.000 1.132 128 E CB -0.210 29.497 29.700 0.011 0.000 1.213 128 E HN 0.481 nan 8.360 nan 0.000 0.450 129 D N 1.725 122.162 120.400 0.061 0.000 2.137 129 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 129 D C 0.424 176.780 176.300 0.094 0.000 0.970 129 D CA 0.690 54.757 54.000 0.110 0.000 0.837 129 D CB 0.213 41.143 40.800 0.217 0.000 0.981 129 D HN 0.253 nan 8.370 nan 0.000 0.475 130 A N 0.266 123.145 122.820 0.098 0.000 2.478 130 A HA 0.562 4.882 4.320 -0.000 0.000 0.327 130 A C -0.459 177.217 177.584 0.154 0.000 1.431 130 A CA -0.266 51.841 52.037 0.117 0.000 1.014 130 A CB 0.309 19.379 19.000 0.116 0.000 1.143 130 A HN 0.017 nan 8.150 nan 0.000 0.532 131 T N 2.543 117.188 114.554 0.152 0.000 2.916 131 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 131 T C -0.397 174.377 174.700 0.125 0.000 1.031 131 T CA -0.206 61.967 62.100 0.122 0.000 0.993 131 T CB 1.235 70.195 68.868 0.153 0.000 1.045 131 T HN 0.401 nan 8.240 nan 0.000 0.454 132 I N 2.741 123.289 120.570 -0.036 0.000 2.353 132 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 132 I C 0.327 176.375 176.117 -0.114 0.000 0.992 132 I CA -0.432 60.820 61.300 -0.080 0.000 1.268 132 I CB 0.920 38.729 38.000 -0.318 0.000 1.387 132 I HN 0.293 nan 8.210 nan 0.000 0.478 133 K N 5.212 125.592 120.400 -0.032 0.000 2.259 133 K HA 0.765 5.085 4.320 -0.000 0.000 0.249 133 K C -1.376 174.987 176.600 -0.395 0.000 0.942 133 K CA -0.904 55.210 56.287 -0.289 0.000 0.816 133 K CB 2.816 35.070 32.500 -0.411 0.000 1.155 133 K HN 0.290 nan 8.250 nan 0.000 0.428 134 V N 1.267 120.793 119.914 -0.647 0.000 2.444 134 V HA 0.450 4.570 4.120 -0.000 0.000 0.294 134 V C -1.349 174.342 176.094 -0.673 0.000 1.022 134 V CA -1.112 60.928 62.300 -0.433 0.000 0.850 134 V CB 0.357 32.098 31.823 -0.137 0.000 0.992 134 V HN 0.682 nan 8.190 nan 0.000 0.426 135 W N 0.816 122.127 121.300 0.018 0.000 2.606 135 W HA 0.563 5.223 4.660 -0.000 0.000 0.332 135 W C 0.238 176.772 176.519 0.025 0.000 1.052 135 W CA -1.134 56.186 57.345 -0.042 0.000 1.223 135 W CB 0.359 29.765 29.460 -0.089 0.000 1.383 135 W HN 0.606 nan 8.180 nan 0.000 0.524 136 D N 1.756 122.235 120.400 0.132 0.000 7.621 136 D HA -0.278 4.362 4.640 -0.000 0.000 0.167 136 D C 0.822 177.117 176.300 -0.008 0.000 1.247 136 D CA 1.064 55.076 54.000 0.020 0.000 0.865 136 D CB -0.336 40.422 40.800 -0.069 0.000 1.601 136 D HN 0.493 nan 8.370 nan 0.000 0.904 137 Y N -0.137 120.170 120.300 0.012 0.000 2.457 137 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 137 Y C 1.778 177.552 175.900 -0.210 0.000 1.125 137 Y CA 0.338 58.378 58.100 -0.100 0.000 1.254 137 Y CB -0.236 38.223 38.460 -0.001 0.000 1.012 137 Y HN 0.216 nan 8.280 nan 0.000 0.555 138 E N 0.054 119.993 120.200 -0.435 0.000 2.208 138 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 138 E C 1.505 178.135 176.600 0.050 0.000 0.988 138 E CA 1.484 57.763 56.400 -0.202 0.000 0.828 138 E CB 0.070 29.655 29.700 -0.190 0.000 0.763 138 E HN 0.470 nan 8.360 nan 0.000 0.478 139 T N -1.736 112.745 114.554 -0.122 0.000 3.010 139 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 139 T C 0.091 174.422 174.700 -0.615 0.000 0.963 139 T CA 0.674 62.677 62.100 -0.161 0.000 0.952 139 T CB 0.872 69.687 68.868 -0.088 0.000 1.182 139 T HN 0.307 nan 8.240 nan 0.000 0.495 140 G N 2.672 111.134 108.800 -0.563 0.000 3.038 140 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.241 140 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.241 140 G C -1.327 173.415 174.900 -0.262 0.000 0.968 140 G CA -0.265 44.520 45.100 -0.524 0.000 0.949 140 G HN 0.399 nan 8.290 nan 0.000 0.394 141 D N 0.732 121.089 120.400 -0.071 0.000 2.990 141 D HA 0.341 4.981 4.640 -0.000 0.000 0.227 141 D C 0.859 177.146 176.300 -0.023 0.000 1.249 141 D CA -0.774 53.192 54.000 -0.057 0.000 0.891 141 D CB 0.756 41.528 40.800 -0.047 0.000 1.647 141 D HN 0.132 nan 8.370 nan 0.000 0.530 142 F N 1.532 121.464 119.950 -0.030 0.000 2.667 142 F HA -0.153 4.374 4.527 -0.000 0.000 0.295 142 F C 1.930 177.486 175.800 -0.406 0.000 1.185 142 F CA 0.616 58.425 58.000 -0.319 0.000 1.479 142 F CB -0.051 38.818 39.000 -0.219 0.000 1.116 142 F HN 0.321 nan 8.300 nan 0.000 0.606 143 E N 0.160 120.295 120.200 -0.109 0.000 3.385 143 E HA -0.356 3.994 4.350 -0.000 0.000 0.248 143 E C 0.929 177.418 176.600 -0.185 0.000 1.077 143 E CA 1.890 58.202 56.400 -0.147 0.000 1.827 143 E CB -0.494 29.109 29.700 -0.163 0.000 1.724 143 E HN 0.408 nan 8.360 nan 0.000 0.326 144 R N -0.657 119.688 120.500 -0.258 0.000 2.799 144 R HA 0.468 4.808 4.340 -0.000 0.000 0.270 144 R C -1.006 175.121 176.300 -0.288 0.000 1.010 144 R CA -0.302 55.645 56.100 -0.254 0.000 0.916 144 R CB 2.311 32.453 30.300 -0.263 0.000 1.228 144 R HN 0.091 nan 8.270 nan 0.000 0.469 145 T N 1.935 116.356 114.554 -0.221 0.000 2.863 145 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 145 T C -0.604 174.000 174.700 -0.160 0.000 1.009 145 T CA -0.628 61.347 62.100 -0.209 0.000 0.989 145 T CB 1.176 69.941 68.868 -0.170 0.000 1.004 145 T HN 0.200 nan 8.240 nan 0.000 0.455 146 L N 3.287 124.357 121.223 -0.256 0.000 2.294 146 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 146 L C 0.225 176.925 176.870 -0.283 0.000 1.015 146 L CA -0.633 53.972 54.840 -0.393 0.000 0.831 146 L CB 1.029 42.564 42.059 -0.874 0.000 1.217 146 L HN 0.375 nan 8.230 nan 0.000 0.420 147 K N 1.524 121.874 120.400 -0.084 0.000 2.156 147 K HA 0.740 5.060 4.320 -0.000 0.000 0.250 147 K C 0.530 177.230 176.600 0.166 0.000 0.955 147 K CA -0.255 56.050 56.287 0.030 0.000 0.855 147 K CB 2.126 34.635 32.500 0.014 0.000 1.101 147 K HN 0.715 nan 8.250 nan 0.000 0.434 148 G N 1.031 109.917 108.800 0.142 0.000 2.870 148 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 148 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 148 G C -0.488 174.450 174.900 0.063 0.000 0.973 148 G CA -0.532 44.617 45.100 0.082 0.000 0.807 148 G HN 0.519 nan 8.290 nan 0.000 0.573 149 H N 0.272 119.425 119.070 0.138 0.000 2.483 149 H HA 0.613 5.169 4.556 -0.000 0.000 0.338 149 H C 1.233 176.591 175.328 0.050 0.000 1.152 149 H CA 0.619 56.719 56.048 0.087 0.000 1.264 149 H CB 1.907 31.738 29.762 0.115 0.000 1.510 149 H HN 0.003 nan 8.280 nan 0.000 0.530 150 T N 0.802 115.465 114.554 0.182 0.000 2.852 150 T HA -0.093 4.257 4.350 -0.000 0.000 0.256 150 T C 1.016 175.750 174.700 0.056 0.000 1.038 150 T CA 1.419 63.572 62.100 0.088 0.000 1.141 150 T CB 0.209 69.111 68.868 0.056 0.000 0.869 150 T HN 0.531 nan 8.240 nan 0.000 0.439 151 D N -0.584 119.829 120.400 0.021 0.000 2.766 151 D HA 0.290 4.930 4.640 -0.000 0.000 0.284 151 D C -0.082 176.217 176.300 -0.001 0.000 1.050 151 D CA 0.222 54.224 54.000 0.003 0.000 0.945 151 D CB 0.922 41.712 40.800 -0.016 0.000 1.272 151 D HN 0.099 nan 8.370 nan 0.000 0.482 152 S N -1.047 114.628 115.700 -0.041 0.000 2.565 152 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 152 S C -1.698 172.856 174.600 -0.076 0.000 1.144 152 S CA -0.754 57.431 58.200 -0.024 0.000 0.849 152 S CB 1.751 64.948 63.200 -0.005 0.000 1.103 152 S HN -0.038 nan 8.310 nan 0.000 0.455 153 V N 3.013 122.915 119.914 -0.020 0.000 2.334 153 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 153 V C 0.348 176.440 176.094 -0.003 0.000 1.016 153 V CA -0.433 61.861 62.300 -0.009 0.000 0.832 153 V CB 1.112 33.001 31.823 0.111 0.000 0.999 153 V HN 0.854 nan 8.190 nan 0.000 0.439 154 Q N 1.611 121.406 119.800 -0.009 0.000 2.259 154 Q HA 0.199 4.539 4.340 -0.000 0.000 0.201 154 Q C 0.392 176.405 176.000 0.021 0.000 0.938 154 Q CA 0.918 56.730 55.803 0.014 0.000 0.872 154 Q CB 0.418 29.175 28.738 0.031 0.000 0.971 154 Q HN 0.876 nan 8.270 nan 0.000 0.494 155 D N -1.592 118.828 120.400 0.032 0.000 2.552 155 D HA 0.550 5.190 4.640 -0.000 0.000 0.239 155 D C -1.334 174.992 176.300 0.045 0.000 1.139 155 D CA -0.562 53.460 54.000 0.037 0.000 0.914 155 D CB 1.658 42.485 40.800 0.046 0.000 1.461 155 D HN -0.078 nan 8.370 nan 0.000 0.462 156 I N 0.494 121.077 120.570 0.023 0.000 2.722 156 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 156 I C -1.039 175.063 176.117 -0.026 0.000 1.161 156 I CA -0.599 60.690 61.300 -0.018 0.000 1.032 156 I CB 2.255 40.208 38.000 -0.078 0.000 1.244 156 I HN 0.188 nan 8.210 nan 0.000 0.421 157 S N 5.056 120.729 115.700 -0.045 0.000 2.592 157 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 157 S C -1.249 173.374 174.600 0.039 0.000 1.169 157 S CA -0.459 57.749 58.200 0.013 0.000 0.958 157 S CB 0.683 63.939 63.200 0.093 0.000 1.095 157 S HN 0.395 nan 8.310 nan 0.000 0.471 158 F N 3.488 123.512 119.950 0.125 0.000 2.375 158 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 158 F C 1.233 177.096 175.800 0.105 0.000 1.104 158 F CA -0.540 57.522 58.000 0.105 0.000 1.149 158 F CB 0.823 39.844 39.000 0.036 0.000 1.190 158 F HN 0.709 nan 8.300 nan 0.000 0.533 159 D N 1.529 122.147 120.400 0.363 0.000 2.398 159 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 159 D C 1.021 177.448 176.300 0.212 0.000 1.227 159 D CA -0.018 54.127 54.000 0.242 0.000 0.980 159 D CB 0.225 41.150 40.800 0.209 0.000 1.106 159 D HN 0.773 nan 8.370 nan 0.000 0.493 160 H N -0.219 118.894 119.070 0.071 0.000 2.352 160 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 160 H C 1.571 176.890 175.328 -0.016 0.000 1.097 160 H CA 1.540 57.607 56.048 0.031 0.000 1.311 160 H CB 0.329 30.110 29.762 0.031 0.000 1.377 160 H HN 0.369 nan 8.280 nan 0.000 0.504 161 S N -0.789 114.887 115.700 -0.041 0.000 2.453 161 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 161 S C 1.405 175.918 174.600 -0.144 0.000 1.005 161 S CA 0.688 58.808 58.200 -0.134 0.000 0.949 161 S CB 0.177 63.354 63.200 -0.038 0.000 0.774 161 S HN 0.803 nan 8.310 nan 0.000 0.510 162 G N 1.222 109.905 108.800 -0.195 0.000 2.182 162 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 162 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 162 G C 0.496 175.344 174.900 -0.086 0.000 1.042 162 G CA 0.667 45.480 45.100 -0.478 0.000 0.775 162 G HN 0.475 nan 8.290 nan 0.000 0.501 163 K N -1.411 119.036 120.400 0.078 0.000 2.435 163 K HA 0.463 4.783 4.320 -0.000 0.000 0.199 163 K C 0.653 177.443 176.600 0.316 0.000 1.153 163 K CA 0.253 56.663 56.287 0.205 0.000 0.974 163 K CB 0.486 33.075 32.500 0.150 0.000 0.997 163 K HN 0.400 nan 8.250 nan 0.000 0.547 164 L N 1.418 122.838 121.223 0.329 0.000 2.365 164 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 164 L C -1.285 175.905 176.870 0.533 0.000 1.000 164 L CA -1.082 53.990 54.840 0.388 0.000 0.819 164 L CB 1.939 44.153 42.059 0.258 0.000 1.284 164 L HN -0.125 nan 8.230 nan 0.000 0.418 165 L N 2.587 124.142 121.223 0.554 0.000 2.381 165 L HA 0.906 5.246 4.340 -0.000 0.000 0.274 165 L C -0.453 176.649 176.870 0.386 0.000 0.988 165 L CA -0.100 55.001 54.840 0.435 0.000 0.824 165 L CB 1.621 43.933 42.059 0.423 0.000 1.263 165 L HN 0.704 nan 8.230 nan 0.000 0.410 166 A N 3.375 126.339 122.820 0.240 0.000 2.306 166 A HA 0.835 5.155 4.320 -0.000 0.000 0.314 166 A C -0.278 177.442 177.584 0.226 0.000 1.164 166 A CA 0.072 52.240 52.037 0.218 0.000 0.822 166 A CB 1.045 20.122 19.000 0.128 0.000 1.130 166 A HN 0.891 nan 8.150 nan 0.000 0.496 167 S N -0.022 115.858 115.700 0.300 0.000 2.671 167 S HA 0.774 5.244 4.470 -0.000 0.000 0.299 167 S C -0.653 174.095 174.600 0.247 0.000 1.116 167 S CA -0.636 57.759 58.200 0.324 0.000 0.912 167 S CB 1.372 64.912 63.200 0.566 0.000 1.130 167 S HN 1.006 nan 8.310 nan 0.000 0.501 168 C N 1.125 120.527 119.300 0.170 0.000 2.712 168 C HA 0.970 5.430 4.460 -0.000 0.000 0.308 168 C C 0.018 174.930 174.990 -0.131 0.000 1.201 168 C CA -0.286 58.748 59.018 0.027 0.000 1.554 168 C CB 1.542 29.300 27.740 0.030 0.000 2.117 168 C HN 1.064 nan 8.230 nan 0.000 0.480 169 S N 0.490 116.058 115.700 -0.219 0.000 2.638 169 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 169 S C 0.186 174.696 174.600 -0.150 0.000 1.157 169 S CA 0.360 58.373 58.200 -0.312 0.000 0.826 169 S CB 1.284 64.034 63.200 -0.750 0.000 1.139 169 S HN 1.235 nan 8.310 nan 0.000 0.474 170 A N 0.969 123.721 122.820 -0.114 0.000 2.252 170 A HA 0.144 4.464 4.320 -0.000 0.000 0.207 170 A C 1.170 178.708 177.584 -0.076 0.000 1.194 170 A CA 0.910 52.912 52.037 -0.060 0.000 0.809 170 A CB -0.705 18.280 19.000 -0.024 0.000 0.814 170 A HN 0.827 nan 8.150 nan 0.000 0.482 171 D N -0.821 119.516 120.400 -0.105 0.000 2.347 171 D HA -0.028 4.612 4.640 -0.000 0.000 0.213 171 D C 0.714 176.982 176.300 -0.052 0.000 0.985 171 D CA 0.807 54.768 54.000 -0.064 0.000 0.879 171 D CB -0.348 40.434 40.800 -0.030 0.000 0.919 171 D HN 0.512 nan 8.370 nan 0.000 0.526 172 M N -0.329 119.238 119.600 -0.055 0.000 3.041 172 M HA -0.128 4.352 4.480 -0.000 0.000 0.226 172 M C -0.639 175.633 176.300 -0.046 0.000 0.538 172 M CA 0.509 55.812 55.300 0.005 0.000 0.850 172 M CB -2.344 30.284 32.600 0.047 0.000 3.032 172 M HN -0.045 nan 8.290 nan 0.000 0.366 173 T N 0.596 115.073 114.554 -0.129 0.000 2.937 173 T HA 0.871 5.221 4.350 -0.000 0.000 0.283 173 T C 0.247 174.838 174.700 -0.183 0.000 1.012 173 T CA -0.713 61.238 62.100 -0.248 0.000 0.997 173 T CB 2.258 70.991 68.868 -0.224 0.000 1.136 173 T HN 0.301 nan 8.240 nan 0.000 0.551 174 I N 1.226 121.624 120.570 -0.288 0.000 2.649 174 I HA 0.265 4.435 4.170 -0.000 0.000 0.275 174 I C -0.250 175.729 176.117 -0.229 0.000 1.153 174 I CA -0.781 60.377 61.300 -0.237 0.000 1.069 174 I CB 1.043 38.760 38.000 -0.472 0.000 1.227 174 I HN 0.353 nan 8.210 nan 0.000 0.505 175 K N 5.317 125.648 120.400 -0.114 0.000 2.298 175 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 175 K C -0.613 175.733 176.600 -0.424 0.000 1.032 175 K CA -0.376 55.658 56.287 -0.421 0.000 0.958 175 K CB 1.844 33.881 32.500 -0.771 0.000 0.978 175 K HN 0.463 nan 8.250 nan 0.000 0.472 176 L N 3.978 124.921 121.223 -0.465 0.000 2.282 176 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 176 L C -1.199 175.487 176.870 -0.306 0.000 1.033 176 L CA -0.665 54.035 54.840 -0.233 0.000 0.807 176 L CB 0.580 42.569 42.059 -0.117 0.000 1.209 176 L HN 0.558 nan 8.230 nan 0.000 0.423 177 W N 2.892 124.209 121.300 0.028 0.000 2.627 177 W HA 0.349 5.009 4.660 0.000 0.000 0.339 177 W C -0.113 176.473 176.519 0.112 0.000 1.058 177 W CA -0.638 56.725 57.345 0.030 0.000 1.223 177 W CB 0.926 30.393 29.460 0.011 0.000 1.389 177 W HN 0.354 nan 8.180 nan 0.000 0.541 178 D N 1.481 122.069 120.400 0.315 0.000 2.232 178 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 178 D C -0.673 175.779 176.300 0.253 0.000 1.093 178 D CA -0.390 53.763 54.000 0.255 0.000 0.845 178 D CB 0.845 41.740 40.800 0.158 0.000 1.124 178 D HN 0.392 nan 8.370 nan 0.000 0.467 179 F N 2.353 122.417 119.950 0.188 0.000 2.660 179 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 179 F C 2.186 178.012 175.800 0.043 0.000 1.132 179 F CA -0.237 57.838 58.000 0.125 0.000 1.372 179 F CB 0.304 39.399 39.000 0.157 0.000 1.003 179 F HN 0.447 nan 8.300 nan 0.000 0.524 180 Q N -0.196 119.709 119.800 0.175 0.000 2.508 180 Q HA -0.019 4.321 4.340 -0.000 0.000 0.214 180 Q C 1.905 177.923 176.000 0.029 0.000 0.979 180 Q CA 1.209 57.069 55.803 0.095 0.000 0.911 180 Q CB -0.015 28.775 28.738 0.087 0.000 0.969 180 Q HN 0.665 nan 8.270 nan 0.000 0.504 181 G N -1.513 107.281 108.800 -0.010 0.000 3.033 181 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.196 181 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.196 181 G C 0.251 175.096 174.900 -0.092 0.000 1.078 181 G CA -0.039 44.964 45.100 -0.162 0.000 0.805 181 G HN 0.264 nan 8.290 nan 0.000 0.472 182 F N 1.904 121.773 119.950 -0.134 0.000 2.376 182 F HA 0.479 5.006 4.527 -0.000 0.000 0.234 182 F C 1.086 176.902 175.800 0.026 0.000 1.010 182 F CA 0.413 58.361 58.000 -0.087 0.000 1.100 182 F CB -0.715 38.252 39.000 -0.054 0.000 1.360 182 F HN 0.120 nan 8.300 nan 0.000 0.649 183 E N 0.786 121.079 120.200 0.156 0.000 2.418 183 E HA -0.008 4.342 4.350 -0.000 0.000 0.261 183 E C -0.218 176.403 176.600 0.036 0.000 1.070 183 E CA -0.200 56.170 56.400 -0.051 0.000 0.931 183 E CB 0.644 30.292 29.700 -0.086 0.000 0.954 183 E HN 0.226 nan 8.360 nan 0.000 0.439 184 C N 2.528 121.750 119.300 -0.131 0.000 2.676 184 C HA 0.104 4.564 4.460 -0.000 0.000 0.416 184 C C 1.722 176.550 174.990 -0.270 0.000 1.299 184 C CA -0.214 58.542 59.018 -0.436 0.000 2.048 184 C CB -0.961 26.370 27.740 -0.681 0.000 2.713 184 C HN 0.697 nan 8.230 nan 0.000 0.624 185 I N 2.028 122.437 120.570 -0.268 0.000 3.132 185 I HA 0.273 4.443 4.170 -0.000 0.000 0.255 185 I C 1.150 177.168 176.117 -0.166 0.000 1.118 185 I CA 0.263 61.472 61.300 -0.151 0.000 1.463 185 I CB -0.235 37.718 38.000 -0.078 0.000 1.356 185 I HN 0.536 nan 8.210 nan 0.000 0.463 186 R N -0.234 120.142 120.500 -0.208 0.000 2.837 186 R HA 0.572 4.912 4.340 -0.000 0.000 0.271 186 R C -1.268 174.885 176.300 -0.243 0.000 0.993 186 R CA -0.394 55.602 56.100 -0.172 0.000 0.931 186 R CB 2.550 32.779 30.300 -0.118 0.000 1.206 186 R HN -0.099 nan 8.270 nan 0.000 0.474 187 T N 2.311 116.763 114.554 -0.171 0.000 2.841 187 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 187 T C -0.854 173.762 174.700 -0.141 0.000 0.991 187 T CA -0.545 61.434 62.100 -0.202 0.000 0.966 187 T CB 1.113 69.906 68.868 -0.126 0.000 0.962 187 T HN 0.307 nan 8.240 nan 0.000 0.438 188 M N 3.894 123.300 119.600 -0.324 0.000 2.167 188 M HA 0.387 4.867 4.480 -0.000 0.000 0.333 188 M C -0.500 175.537 176.300 -0.438 0.000 1.030 188 M CA -0.501 54.583 55.300 -0.361 0.000 0.963 188 M CB 1.190 33.329 32.600 -0.768 0.000 1.589 188 M HN 0.512 nan 8.290 nan 0.000 0.431 189 H N 1.697 120.747 119.070 -0.035 0.000 2.466 189 H HA 0.662 5.218 4.556 -0.000 0.000 0.338 189 H C 0.257 175.768 175.328 0.306 0.000 1.091 189 H CA -0.154 55.947 56.048 0.089 0.000 1.207 189 H CB 1.872 31.677 29.762 0.072 0.000 1.466 189 H HN 0.944 nan 8.280 nan 0.000 0.493 190 G N 2.064 111.111 108.800 0.412 0.000 4.253 190 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.169 190 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.169 190 G C -0.240 174.774 174.900 0.190 0.000 1.295 190 G CA -0.373 44.916 45.100 0.317 0.000 1.021 190 G HN 0.518 nan 8.290 nan 0.000 0.381 191 H N 2.167 121.413 119.070 0.294 0.000 3.134 191 H HA 0.038 4.594 4.556 -0.000 0.000 0.326 191 H C 0.343 175.744 175.328 0.122 0.000 1.017 191 H CA 1.083 57.239 56.048 0.180 0.000 1.359 191 H CB 0.880 30.751 29.762 0.182 0.000 1.300 191 H HN 0.386 nan 8.280 nan 0.000 0.596 192 D N 1.459 121.998 120.400 0.232 0.000 2.339 192 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 192 D C 0.598 176.966 176.300 0.112 0.000 1.050 192 D CA 0.572 54.655 54.000 0.138 0.000 0.856 192 D CB 0.822 41.686 40.800 0.107 0.000 0.922 192 D HN 0.565 nan 8.370 nan 0.000 0.518 193 H N -0.523 118.555 119.070 0.012 0.000 2.928 193 H HA 0.117 4.673 4.556 -0.000 0.000 0.285 193 H C -0.246 175.021 175.328 -0.102 0.000 1.438 193 H CA -0.785 55.215 56.048 -0.079 0.000 1.176 193 H CB 1.039 30.702 29.762 -0.165 0.000 1.864 193 H HN -0.301 nan 8.280 nan 0.000 0.567 194 N N 0.722 119.534 118.700 0.187 0.000 1.960 194 N HA -0.114 4.626 4.740 -0.000 0.000 0.299 194 N C -1.045 174.453 175.510 -0.020 0.000 1.267 194 N CA 0.782 53.877 53.050 0.075 0.000 0.802 194 N CB 0.348 38.893 38.487 0.097 0.000 1.031 194 N HN 0.264 nan 8.380 nan 0.000 0.490 195 V N 2.989 122.891 119.914 -0.019 0.000 2.313 195 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 195 V C 0.962 177.064 176.094 0.014 0.000 1.017 195 V CA -0.482 61.779 62.300 -0.064 0.000 0.823 195 V CB 1.069 32.885 31.823 -0.012 0.000 1.010 195 V HN 0.779 nan 8.190 nan 0.000 0.443 196 S N 1.666 117.402 115.700 0.060 0.000 2.568 196 S HA 0.354 4.824 4.470 -0.000 0.000 0.232 196 S C 0.387 175.022 174.600 0.058 0.000 0.975 196 S CA -0.203 58.057 58.200 0.100 0.000 0.949 196 S CB 0.416 63.743 63.200 0.212 0.000 0.829 196 S HN 0.579 nan 8.310 nan 0.000 0.479 197 S N -0.273 115.457 115.700 0.050 0.000 2.542 197 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 197 S C -1.669 172.979 174.600 0.080 0.000 1.148 197 S CA -0.439 57.794 58.200 0.055 0.000 0.886 197 S CB 1.921 65.148 63.200 0.045 0.000 1.109 197 S HN 0.347 nan 8.310 nan 0.000 0.458 198 V N 3.014 122.979 119.914 0.085 0.000 3.087 198 V HA 0.960 5.080 4.120 -0.000 0.000 0.306 198 V C -1.458 174.700 176.094 0.107 0.000 1.187 198 V CA -0.145 62.218 62.300 0.106 0.000 0.999 198 V CB 2.431 34.309 31.823 0.092 0.000 1.049 198 V HN 1.206 nan 8.190 nan 0.000 0.431 199 S N 4.203 119.978 115.700 0.125 0.000 2.535 199 S HA 0.648 5.118 4.470 -0.000 0.000 0.272 199 S C -1.180 173.508 174.600 0.145 0.000 1.149 199 S CA -0.612 57.666 58.200 0.129 0.000 0.888 199 S CB 1.386 64.662 63.200 0.128 0.000 1.110 199 S HN 0.627 nan 8.310 nan 0.000 0.463 200 I N 3.430 124.090 120.570 0.149 0.000 2.395 200 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 200 I C 0.589 176.792 176.117 0.142 0.000 1.023 200 I CA -0.441 60.954 61.300 0.159 0.000 1.350 200 I CB 0.909 39.012 38.000 0.172 0.000 1.409 200 I HN 0.586 nan 8.210 nan 0.000 0.507 201 M N 7.569 127.257 119.600 0.145 0.000 2.228 201 M HA 0.214 4.694 4.480 -0.000 0.000 0.326 201 M C -1.512 174.835 176.300 0.079 0.000 1.122 201 M CA -1.403 53.963 55.300 0.111 0.000 1.161 201 M CB -0.111 32.573 32.600 0.141 0.000 1.437 201 M HN 0.281 nan 8.290 nan 0.000 0.465 202 P HA -0.152 nan 4.420 nan 0.000 0.213 202 P C -0.113 177.193 177.300 0.010 0.000 1.170 202 P CA 1.322 64.416 63.100 -0.010 0.000 0.902 202 P CB -0.279 31.385 31.700 -0.060 0.000 0.789 203 N N 0.627 119.330 118.700 0.006 0.000 2.416 203 N HA 0.029 4.769 4.740 -0.000 0.000 0.291 203 N C 0.719 176.234 175.510 0.009 0.000 1.257 203 N CA 0.411 53.463 53.050 0.004 0.000 1.043 203 N CB -1.193 37.281 38.487 -0.023 0.000 1.441 203 N HN 0.015 nan 8.380 nan 0.000 0.490 204 G N 1.045 109.874 108.800 0.049 0.000 3.106 204 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.230 204 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.230 204 G C -0.010 174.915 174.900 0.041 0.000 0.949 204 G CA -0.217 44.926 45.100 0.072 0.000 1.827 204 G HN 0.513 nan 8.290 nan 0.000 0.573 205 D N -1.315 119.069 120.400 -0.025 0.000 2.469 205 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 205 D C 0.162 176.392 176.300 -0.117 0.000 1.135 205 D CA 0.133 54.053 54.000 -0.134 0.000 0.834 205 D CB 0.646 41.258 40.800 -0.314 0.000 1.009 205 D HN 0.294 nan 8.370 nan 0.000 0.507 206 H N -0.656 118.478 119.070 0.106 0.000 3.012 206 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 206 H C -0.893 174.530 175.328 0.160 0.000 1.211 206 H CA -0.605 55.524 56.048 0.135 0.000 1.139 206 H CB 1.376 31.209 29.762 0.118 0.000 1.838 206 H HN -0.174 nan 8.280 nan 0.000 0.550 207 I N 1.446 122.229 120.570 0.355 0.000 2.569 207 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 207 I C -0.509 175.827 176.117 0.365 0.000 1.028 207 I CA -0.669 60.816 61.300 0.307 0.000 1.082 207 I CB 1.982 40.125 38.000 0.239 0.000 1.264 207 I HN 0.164 nan 8.210 nan 0.000 0.429 208 V N 4.687 124.760 119.914 0.265 0.000 2.628 208 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 208 V C -0.333 175.915 176.094 0.255 0.000 1.045 208 V CA -0.433 62.003 62.300 0.227 0.000 0.905 208 V CB 1.863 33.730 31.823 0.074 0.000 0.997 208 V HN 0.845 nan 8.190 nan 0.000 0.436 209 S N 2.357 118.255 115.700 0.331 0.000 2.627 209 S HA 0.989 5.459 4.470 -0.000 0.000 0.283 209 S C -0.686 174.075 174.600 0.268 0.000 1.127 209 S CA -0.455 57.961 58.200 0.360 0.000 0.863 209 S CB 2.325 65.916 63.200 0.653 0.000 1.121 209 S HN 1.490 nan 8.310 nan 0.000 0.479 210 A N 0.440 123.334 122.820 0.123 0.000 2.515 210 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 210 A C -0.461 177.023 177.584 -0.167 0.000 1.059 210 A CA -0.584 51.454 52.037 0.002 0.000 0.698 210 A CB 1.667 20.679 19.000 0.019 0.000 1.289 210 A HN 1.454 nan 8.150 nan 0.000 0.404 211 S N -0.193 115.383 115.700 -0.207 0.000 2.651 211 S HA 0.482 4.952 4.470 -0.000 0.000 0.279 211 S C 0.508 175.016 174.600 -0.153 0.000 1.148 211 S CA -0.612 57.422 58.200 -0.277 0.000 0.837 211 S CB 1.378 64.183 63.200 -0.660 0.000 1.138 211 S HN 0.645 nan 8.310 nan 0.000 0.478 212 R N 0.694 120.962 120.500 -0.387 0.000 2.241 212 R HA -0.062 4.278 4.340 -0.000 0.000 0.224 212 R C 0.681 176.761 176.300 -0.367 0.000 1.101 212 R CA 0.893 56.550 56.100 -0.737 0.000 0.995 212 R CB -0.553 28.918 30.300 -1.383 0.000 0.870 212 R HN 0.644 nan 8.270 nan 0.000 0.463 213 D N 1.320 121.624 120.400 -0.159 0.000 2.244 213 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 213 D C 0.391 176.701 176.300 0.016 0.000 1.006 213 D CA 1.430 55.427 54.000 -0.004 0.000 0.888 213 D CB 0.042 40.911 40.800 0.114 0.000 0.912 213 D HN 0.179 nan 8.370 nan 0.000 0.452 214 K N -2.021 118.390 120.400 0.018 0.000 3.338 214 K HA -0.113 4.207 4.320 -0.000 0.000 0.292 214 K C -0.490 176.221 176.600 0.185 0.000 1.268 214 K CA 0.713 57.069 56.287 0.115 0.000 0.853 214 K CB -2.062 30.509 32.500 0.119 0.000 1.342 214 K HN 0.080 nan 8.250 nan 0.000 0.501 215 T N 0.710 115.353 114.554 0.148 0.000 2.893 215 T HA 0.711 5.061 4.350 -0.000 0.000 0.291 215 T C -0.203 174.599 174.700 0.170 0.000 1.028 215 T CA -0.722 61.485 62.100 0.178 0.000 0.995 215 T CB 1.787 70.795 68.868 0.233 0.000 1.051 215 T HN 0.145 nan 8.240 nan 0.000 0.470 216 I N 2.505 123.138 120.570 0.104 0.000 2.436 216 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 216 I C -0.190 175.993 176.117 0.111 0.000 1.010 216 I CA -0.879 60.426 61.300 0.008 0.000 1.098 216 I CB 1.874 39.606 38.000 -0.447 0.000 1.266 216 I HN 0.338 nan 8.210 nan 0.000 0.434 217 K N 6.189 126.659 120.400 0.117 0.000 2.267 217 K HA 0.687 5.007 4.320 -0.000 0.000 0.246 217 K C -0.969 175.508 176.600 -0.205 0.000 0.954 217 K CA -0.981 55.212 56.287 -0.157 0.000 0.824 217 K CB 2.726 34.887 32.500 -0.565 0.000 1.167 217 K HN 0.417 nan 8.250 nan 0.000 0.431 218 M N 2.432 121.791 119.600 -0.401 0.000 2.142 218 M HA 0.305 4.785 4.480 -0.000 0.000 0.299 218 M C -1.858 174.224 176.300 -0.364 0.000 0.960 218 M CA -0.504 54.664 55.300 -0.221 0.000 0.920 218 M CB 1.038 33.593 32.600 -0.074 0.000 1.541 218 M HN 0.553 nan 8.290 nan 0.000 0.429 219 W N 1.489 122.779 121.300 -0.016 0.000 2.606 219 W HA 0.489 5.149 4.660 0.000 0.000 0.332 219 W C 0.199 176.774 176.519 0.093 0.000 1.052 219 W CA -0.647 56.715 57.345 0.028 0.000 1.223 219 W CB 0.610 30.098 29.460 0.046 0.000 1.383 219 W HN 0.523 nan 8.180 nan 0.000 0.524 220 E N 1.130 121.538 120.200 0.347 0.000 2.257 220 E HA 0.138 4.488 4.350 -0.000 0.000 0.278 220 E C 0.717 177.459 176.600 0.237 0.000 1.049 220 E CA -0.135 56.474 56.400 0.348 0.000 0.876 220 E CB 1.024 30.876 29.700 0.254 0.000 1.035 220 E HN 0.438 nan 8.360 nan 0.000 0.419 221 V N 4.545 124.588 119.914 0.215 0.000 2.332 221 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 221 V C 1.925 178.052 176.094 0.056 0.000 1.055 221 V CA 2.291 64.667 62.300 0.126 0.000 1.038 221 V CB -0.690 31.200 31.823 0.111 0.000 0.651 221 V HN 0.775 nan 8.190 nan 0.000 0.450 222 Q N 0.780 120.598 119.800 0.030 0.000 2.403 222 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 222 Q C 1.288 177.239 176.000 -0.082 0.000 0.932 222 Q CA 1.083 56.876 55.803 -0.016 0.000 0.945 222 Q CB -0.146 28.586 28.738 -0.010 0.000 1.045 222 Q HN 0.679 nan 8.270 nan 0.000 0.511 223 T N -5.365 109.110 114.554 -0.132 0.000 3.016 223 T HA 0.382 4.732 4.350 -0.000 0.000 0.271 223 T C 1.368 175.879 174.700 -0.314 0.000 0.968 223 T CA -0.004 61.879 62.100 -0.360 0.000 0.891 223 T CB 0.624 69.059 68.868 -0.723 0.000 1.149 223 T HN 0.408 nan 8.240 nan 0.000 0.524 224 G N 1.399 110.165 108.800 -0.056 0.000 2.212 224 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 224 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 224 G C 0.017 175.108 174.900 0.319 0.000 1.002 224 G CA 0.267 45.427 45.100 0.100 0.000 0.729 224 G HN 0.727 nan 8.290 nan 0.000 0.517 225 Y N -1.148 119.276 120.300 0.207 0.000 2.336 225 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 225 Y C 1.466 177.471 175.900 0.175 0.000 1.211 225 Y CA -0.802 57.399 58.100 0.167 0.000 1.346 225 Y CB 0.910 39.419 38.460 0.082 0.000 1.271 225 Y HN 0.237 nan 8.280 nan 0.000 0.538 226 C N 4.382 123.778 119.300 0.160 0.000 2.499 226 C HA 0.339 4.799 4.460 -0.000 0.000 0.386 226 C C 1.085 175.937 174.990 -0.230 0.000 1.293 226 C CA -0.300 58.511 59.018 -0.344 0.000 1.884 226 C CB -0.929 26.446 27.740 -0.609 0.000 2.509 226 C HN 0.801 nan 8.230 nan 0.000 0.566 227 V N 4.301 124.051 119.914 -0.273 0.000 3.151 227 V HA 0.311 4.431 4.120 -0.000 0.000 0.241 227 V C 0.622 176.580 176.094 -0.227 0.000 1.173 227 V CA 0.717 62.907 62.300 -0.183 0.000 1.154 227 V CB -0.514 31.222 31.823 -0.145 0.000 0.898 227 V HN 0.790 nan 8.190 nan 0.000 0.473 228 K N -0.322 119.907 120.400 -0.285 0.000 2.498 228 K HA 0.647 4.967 4.320 -0.000 0.000 0.254 228 K C -1.329 175.087 176.600 -0.307 0.000 0.933 228 K CA -0.232 55.869 56.287 -0.311 0.000 0.806 228 K CB 2.678 34.978 32.500 -0.334 0.000 1.301 228 K HN 0.065 nan 8.250 nan 0.000 0.432 229 T N 2.433 116.788 114.554 -0.332 0.000 2.881 229 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 229 T C -1.394 173.156 174.700 -0.251 0.000 0.990 229 T CA -0.532 61.451 62.100 -0.196 0.000 0.976 229 T CB 0.206 68.973 68.868 -0.168 0.000 0.970 229 T HN 0.221 nan 8.240 nan 0.000 0.438 230 F N 2.849 122.638 119.950 -0.267 0.000 2.335 230 F HA 0.336 4.863 4.527 -0.000 0.000 0.365 230 F C 1.310 176.988 175.800 -0.203 0.000 1.122 230 F CA -0.693 57.084 58.000 -0.372 0.000 1.151 230 F CB 0.635 39.054 39.000 -0.969 0.000 1.282 230 F HN 0.306 nan 8.300 nan 0.000 0.513 231 T N 2.069 116.685 114.554 0.104 0.000 2.869 231 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 231 T C 0.695 175.592 174.700 0.328 0.000 0.987 231 T CA 0.276 62.479 62.100 0.171 0.000 1.109 231 T CB 1.305 70.232 68.868 0.099 0.000 0.932 231 T HN 0.881 nan 8.240 nan 0.000 0.518 232 G N 2.327 111.312 108.800 0.309 0.000 3.364 232 G HA2 0.164 4.124 3.960 -0.000 0.000 0.137 232 G HA3 0.164 4.124 3.960 -0.000 0.000 0.137 232 G C -0.704 174.235 174.900 0.066 0.000 1.298 232 G CA -0.583 44.674 45.100 0.262 0.000 1.341 232 G HN 0.721 nan 8.290 nan 0.000 0.718 233 H N 0.754 119.965 119.070 0.234 0.000 2.757 233 H HA 0.575 5.131 4.556 0.000 0.000 0.370 233 H C 1.201 176.588 175.328 0.100 0.000 1.172 233 H CA -0.257 55.867 56.048 0.126 0.000 1.426 233 H CB 0.948 30.782 29.762 0.121 0.000 1.438 233 H HN 0.164 nan 8.280 nan 0.000 0.612 234 R N 0.348 120.968 120.500 0.201 0.000 2.297 234 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 234 R C -0.412 175.953 176.300 0.109 0.000 0.943 234 R CA 0.541 56.714 56.100 0.123 0.000 1.038 234 R CB 0.028 30.376 30.300 0.081 0.000 0.957 234 R HN 0.699 nan 8.270 nan 0.000 0.484 235 E N -1.568 118.711 120.200 0.130 0.000 2.433 235 E HA 0.073 4.423 4.350 -0.000 0.000 0.273 235 E C -0.873 175.795 176.600 0.113 0.000 0.950 235 E CA -1.009 55.450 56.400 0.098 0.000 0.796 235 E CB 0.455 30.201 29.700 0.078 0.000 1.330 235 E HN -0.097 nan 8.360 nan 0.000 0.455 236 W N 2.116 123.348 121.300 -0.112 0.000 2.651 236 W HA -0.125 4.535 4.660 -0.000 0.000 0.319 236 W C -0.760 175.631 176.519 -0.212 0.000 0.877 236 W CA 0.372 57.622 57.345 -0.157 0.000 1.000 236 W CB -0.158 29.204 29.460 -0.164 0.000 1.049 236 W HN 0.068 nan 8.180 nan 0.000 0.534 237 V N 9.221 129.271 119.914 0.227 0.000 2.394 237 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 237 V C 1.146 177.272 176.094 0.054 0.000 1.031 237 V CA -0.559 61.718 62.300 -0.039 0.000 0.881 237 V CB 1.419 33.200 31.823 -0.071 0.000 0.982 237 V HN 0.535 nan 8.190 nan 0.000 0.451 238 R N 2.953 123.375 120.500 -0.131 0.000 2.206 238 R HA 0.439 4.779 4.340 -0.000 0.000 0.198 238 R C 0.093 176.342 176.300 -0.084 0.000 0.986 238 R CA 0.460 56.454 56.100 -0.176 0.000 1.029 238 R CB 0.577 30.665 30.300 -0.353 0.000 0.966 238 R HN 0.586 nan 8.270 nan 0.000 0.487 239 M N 0.594 120.159 119.600 -0.058 0.000 2.471 239 M HA 0.272 4.752 4.480 -0.000 0.000 0.284 239 M C -1.866 174.446 176.300 0.020 0.000 1.203 239 M CA -0.755 54.536 55.300 -0.015 0.000 0.915 239 M CB 3.094 35.676 32.600 -0.030 0.000 1.734 239 M HN -0.242 nan 8.290 nan 0.000 0.485 240 V N 1.655 121.598 119.914 0.048 0.000 2.709 240 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 240 V C -0.914 175.254 176.094 0.125 0.000 1.062 240 V CA -0.946 61.396 62.300 0.070 0.000 0.901 240 V CB 1.953 33.788 31.823 0.019 0.000 1.003 240 V HN 0.810 nan 8.190 nan 0.000 0.425 241 R N 2.922 123.549 120.500 0.212 0.000 2.621 241 R HA 0.626 4.966 4.340 -0.000 0.000 0.284 241 R C -3.055 173.479 176.300 0.389 0.000 0.998 241 R CA -2.009 54.289 56.100 0.331 0.000 0.895 241 R CB 2.864 33.430 30.300 0.444 0.000 1.195 241 R HN 0.447 nan 8.270 nan 0.000 0.450 242 P HA 0.171 nan 4.420 nan 0.000 0.276 242 P C -0.733 176.378 177.300 -0.315 0.000 1.261 242 P CA -0.639 62.466 63.100 0.007 0.000 0.800 242 P CB 0.612 32.315 31.700 0.006 0.000 1.066 243 N N -0.334 118.049 118.700 -0.529 0.000 2.400 243 N HA 0.051 4.791 4.740 -0.000 0.000 0.288 243 N C 1.078 176.312 175.510 -0.461 0.000 1.024 243 N CA -0.421 52.069 53.050 -0.933 0.000 0.894 243 N CB 0.747 38.727 38.487 -0.844 0.000 1.173 243 N HN 0.277 nan 8.380 nan 0.000 0.487 244 Q N 1.772 121.347 119.800 -0.374 0.000 2.165 244 Q HA -0.321 4.019 4.340 -0.000 0.000 0.215 244 Q C 0.306 176.209 176.000 -0.161 0.000 1.010 244 Q CA 2.151 57.840 55.803 -0.189 0.000 0.896 244 Q CB -0.165 28.495 28.738 -0.130 0.000 0.956 244 Q HN 0.774 nan 8.270 nan 0.000 0.413 245 D N -1.682 118.612 120.400 -0.178 0.000 2.309 245 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 245 D C 1.257 177.494 176.300 -0.104 0.000 0.968 245 D CA 1.345 55.268 54.000 -0.129 0.000 0.882 245 D CB -0.199 40.525 40.800 -0.127 0.000 0.918 245 D HN 0.610 nan 8.370 nan 0.000 0.503 246 G N -0.646 108.079 108.800 -0.124 0.000 2.253 246 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.251 246 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.251 246 G C 1.344 176.216 174.900 -0.046 0.000 0.998 246 G CA 1.100 46.159 45.100 -0.069 0.000 0.621 246 G HN 0.409 nan 8.290 nan 0.000 0.524 247 T N -0.455 114.057 114.554 -0.070 0.000 2.881 247 T HA 0.381 4.731 4.350 -0.000 0.000 0.270 247 T C 1.077 175.771 174.700 -0.010 0.000 1.068 247 T CA 1.358 63.438 62.100 -0.032 0.000 1.131 247 T CB 0.374 69.211 68.868 -0.052 0.000 0.871 247 T HN 0.493 nan 8.240 nan 0.000 0.479 248 L N -0.512 120.668 121.223 -0.072 0.000 2.350 248 L HA 0.710 5.050 4.340 -0.000 0.000 0.260 248 L C -1.207 175.677 176.870 0.025 0.000 1.015 248 L CA -1.316 53.516 54.840 -0.014 0.000 0.821 248 L CB 2.661 44.663 42.059 -0.096 0.000 1.370 248 L HN 0.014 nan 8.230 nan 0.000 0.416 249 I N 0.981 121.678 120.570 0.211 0.000 2.582 249 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 249 I C -0.664 175.769 176.117 0.528 0.000 1.066 249 I CA -0.176 61.291 61.300 0.277 0.000 1.053 249 I CB 2.123 40.135 38.000 0.020 0.000 1.241 249 I HN 0.598 nan 8.210 nan 0.000 0.421 250 A N 4.855 128.021 122.820 0.577 0.000 2.287 250 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 250 A C -0.383 177.351 177.584 0.251 0.000 1.220 250 A CA -0.344 51.924 52.037 0.385 0.000 0.835 250 A CB 1.179 20.222 19.000 0.071 0.000 1.180 250 A HN 0.629 nan 8.150 nan 0.000 0.500 251 S N 0.964 116.851 115.700 0.310 0.000 2.689 251 S HA 0.748 5.218 4.470 -0.000 0.000 0.306 251 S C -0.681 174.011 174.600 0.153 0.000 1.104 251 S CA -0.502 57.874 58.200 0.294 0.000 0.973 251 S CB 1.626 65.190 63.200 0.606 0.000 1.121 251 S HN 1.758 nan 8.310 nan 0.000 0.523 252 C N 2.312 121.632 119.300 0.034 0.000 2.871 252 C HA 0.840 5.300 4.460 -0.000 0.000 0.378 252 C C -0.527 174.335 174.990 -0.214 0.000 1.052 252 C CA 0.429 59.393 59.018 -0.091 0.000 1.250 252 C CB 0.375 28.055 27.740 -0.100 0.000 1.689 252 C HN 1.380 nan 8.230 nan 0.000 0.506 253 S N 3.778 119.335 115.700 -0.238 0.000 2.727 253 S HA 0.488 4.958 4.470 -0.000 0.000 0.278 253 S C 0.009 174.462 174.600 -0.246 0.000 1.186 253 S CA -0.477 57.544 58.200 -0.299 0.000 0.836 253 S CB 1.186 64.086 63.200 -0.500 0.000 1.186 253 S HN 0.664 nan 8.310 nan 0.000 0.499 254 N N 1.380 119.959 118.700 -0.201 0.000 2.457 254 N HA 0.051 4.791 4.740 -0.000 0.000 0.180 254 N C 0.590 176.030 175.510 -0.117 0.000 1.050 254 N CA 1.114 54.048 53.050 -0.193 0.000 0.906 254 N CB -0.211 38.220 38.487 -0.093 0.000 0.968 254 N HN 0.737 nan 8.380 nan 0.000 0.445 255 D N 0.338 120.708 120.400 -0.050 0.000 2.332 255 D HA -0.073 4.567 4.640 -0.000 0.000 0.244 255 D C -0.267 176.029 176.300 -0.008 0.000 1.136 255 D CA 0.102 54.102 54.000 0.001 0.000 0.884 255 D CB -0.432 40.407 40.800 0.065 0.000 0.906 255 D HN 0.126 nan 8.370 nan 0.000 0.520 256 Q N -1.831 117.934 119.800 -0.059 0.000 2.489 256 Q HA -0.160 4.180 4.340 -0.000 0.000 0.259 256 Q C -0.464 175.557 176.000 0.035 0.000 0.934 256 Q CA 1.214 56.998 55.803 -0.032 0.000 1.131 256 Q CB -2.327 26.422 28.738 0.017 0.000 1.472 256 Q HN 0.340 nan 8.270 nan 0.000 0.560 257 T N -0.430 114.129 114.554 0.009 0.000 2.908 257 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 257 T C -0.832 173.845 174.700 -0.039 0.000 1.034 257 T CA -0.543 61.559 62.100 0.003 0.000 1.010 257 T CB 1.611 70.505 68.868 0.044 0.000 1.068 257 T HN 0.037 nan 8.240 nan 0.000 0.481 258 V N 4.634 124.446 119.914 -0.170 0.000 2.409 258 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 258 V C -0.046 175.905 176.094 -0.239 0.000 1.020 258 V CA -0.933 61.226 62.300 -0.235 0.000 0.848 258 V CB 1.456 32.968 31.823 -0.517 0.000 0.990 258 V HN 0.734 nan 8.190 nan 0.000 0.430 259 R N 2.874 123.304 120.500 -0.117 0.000 2.589 259 R HA 0.772 5.112 4.340 -0.000 0.000 0.293 259 R C -1.356 174.810 176.300 -0.223 0.000 0.963 259 R CA -0.755 55.154 56.100 -0.319 0.000 0.905 259 R CB 2.461 32.380 30.300 -0.636 0.000 1.144 259 R HN 0.549 nan 8.270 nan 0.000 0.459 260 V N 2.523 122.278 119.914 -0.265 0.000 2.357 260 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 260 V C -0.915 175.170 176.094 -0.015 0.000 1.018 260 V CA -1.008 61.306 62.300 0.024 0.000 0.841 260 V CB 0.589 32.477 31.823 0.109 0.000 0.991 260 V HN 0.638 nan 8.190 nan 0.000 0.437 261 W N 2.649 124.016 121.300 0.110 0.000 2.578 261 W HA 0.702 5.362 4.660 -0.000 0.000 0.346 261 W C -0.329 176.277 176.519 0.144 0.000 1.075 261 W CA -1.227 56.199 57.345 0.134 0.000 1.233 261 W CB 1.048 30.625 29.460 0.195 0.000 1.358 261 W HN 0.269 nan 8.180 nan 0.000 0.574 262 V N 3.260 123.403 119.914 0.381 0.000 2.427 262 V HA -0.051 4.069 4.120 -0.000 0.000 0.268 262 V C 0.913 177.189 176.094 0.303 0.000 1.046 262 V CA -0.082 62.371 62.300 0.254 0.000 0.970 262 V CB 0.812 32.734 31.823 0.165 0.000 1.001 262 V HN 0.709 nan 8.190 nan 0.000 0.476 263 V N 5.488 125.550 119.914 0.246 0.000 2.490 263 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 263 V C 2.261 178.460 176.094 0.175 0.000 1.061 263 V CA 2.596 65.057 62.300 0.268 0.000 1.064 263 V CB -0.043 31.892 31.823 0.186 0.000 0.670 263 V HN 1.002 nan 8.190 nan 0.000 0.461 264 A N -0.722 122.167 122.820 0.114 0.000 1.855 264 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 264 A C 2.267 179.867 177.584 0.027 0.000 1.195 264 A CA 2.076 54.151 52.037 0.062 0.000 0.610 264 A CB -0.847 18.185 19.000 0.053 0.000 0.837 264 A HN 0.541 nan 8.150 nan 0.000 0.444 265 T N 0.430 115.011 114.554 0.043 0.000 3.067 265 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 265 T C 0.873 175.575 174.700 0.002 0.000 1.105 265 T CA 0.758 62.870 62.100 0.021 0.000 1.104 265 T CB -0.143 68.749 68.868 0.041 0.000 0.925 265 T HN 0.746 nan 8.240 nan 0.000 0.498 266 K N 1.463 121.876 120.400 0.022 0.000 2.971 266 K HA -0.306 4.014 4.320 -0.000 0.000 0.265 266 K C -0.208 176.501 176.600 0.182 0.000 1.052 266 K CA 1.447 57.749 56.287 0.026 0.000 0.780 266 K CB -2.379 29.868 32.500 -0.422 0.000 1.214 266 K HN 0.752 nan 8.250 nan 0.000 0.478 267 E N 0.499 120.792 120.200 0.156 0.000 2.369 267 E HA 0.359 4.709 4.350 -0.000 0.000 0.255 267 E C 0.170 176.872 176.600 0.170 0.000 1.172 267 E CA -0.428 56.050 56.400 0.130 0.000 0.932 267 E CB 1.198 30.937 29.700 0.064 0.000 1.040 267 E HN 0.476 nan 8.360 nan 0.000 0.454 268 C N 1.782 121.093 119.300 0.019 0.000 2.346 268 C HA 0.473 4.933 4.460 -0.000 0.000 0.326 268 C C 0.970 175.893 174.990 -0.112 0.000 1.224 268 C CA -0.900 58.051 59.018 -0.113 0.000 1.408 268 C CB 1.106 28.522 27.740 -0.539 0.000 2.089 268 C HN 0.843 nan 8.230 nan 0.000 0.456 269 K N 2.295 122.666 120.400 -0.048 0.000 2.103 269 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 269 K C 0.911 177.475 176.600 -0.061 0.000 1.048 269 K CA 1.659 57.931 56.287 -0.025 0.000 0.930 269 K CB 0.088 32.603 32.500 0.024 0.000 0.716 269 K HN 0.977 nan 8.250 nan 0.000 0.444 270 A N 0.678 123.429 122.820 -0.115 0.000 2.515 270 A HA 0.402 4.722 4.320 -0.000 0.000 0.298 270 A C -1.423 176.021 177.584 -0.232 0.000 1.059 270 A CA -0.638 51.318 52.037 -0.136 0.000 0.698 270 A CB 1.752 20.699 19.000 -0.089 0.000 1.289 270 A HN 0.085 nan 8.150 nan 0.000 0.404 271 E N 2.048 122.126 120.200 -0.204 0.000 2.182 271 E HA 0.494 4.844 4.350 -0.000 0.000 0.258 271 E C -1.427 175.055 176.600 -0.198 0.000 0.879 271 E CA -0.399 55.865 56.400 -0.227 0.000 0.754 271 E CB 0.961 30.545 29.700 -0.194 0.000 1.162 271 E HN 0.637 nan 8.360 nan 0.000 0.419 272 L N 5.182 126.217 121.223 -0.313 0.000 2.261 272 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 272 L C 1.456 178.179 176.870 -0.245 0.000 1.059 272 L CA -0.448 54.136 54.840 -0.428 0.000 0.816 272 L CB 0.772 42.118 42.059 -1.190 0.000 1.191 272 L HN 0.440 nan 8.230 nan 0.000 0.431 273 R N 1.345 121.849 120.500 0.007 0.000 2.195 273 R HA 0.046 4.386 4.340 -0.000 0.000 0.197 273 R C 0.606 177.001 176.300 0.158 0.000 0.990 273 R CA 0.364 56.503 56.100 0.064 0.000 1.048 273 R CB 0.516 30.839 30.300 0.038 0.000 0.997 273 R HN 0.595 nan 8.270 nan 0.000 0.502 274 E N 1.488 121.838 120.200 0.251 0.000 2.441 274 E HA -0.023 4.327 4.350 -0.000 0.000 0.210 274 E C -0.268 176.399 176.600 0.112 0.000 1.306 274 E CA 0.282 56.765 56.400 0.139 0.000 1.307 274 E CB -0.296 29.425 29.700 0.035 0.000 1.297 274 E HN 0.166 nan 8.360 nan 0.000 0.440 275 H N 0.800 119.973 119.070 0.172 0.000 2.472 275 H HA 0.279 4.835 4.556 -0.000 0.000 0.335 275 H C 1.197 176.556 175.328 0.052 0.000 1.136 275 H CA -0.394 55.717 56.048 0.106 0.000 1.264 275 H CB 1.087 30.913 29.762 0.106 0.000 1.486 275 H HN 0.025 nan 8.280 nan 0.000 0.517 276 R N 0.734 121.362 120.500 0.212 0.000 2.254 276 R HA 0.077 4.417 4.340 -0.000 0.000 0.195 276 R C 0.370 176.737 176.300 0.112 0.000 0.957 276 R CA 0.358 56.524 56.100 0.110 0.000 1.024 276 R CB 0.609 30.950 30.300 0.069 0.000 0.952 276 R HN 0.615 nan 8.270 nan 0.000 0.484 277 H N -1.120 117.895 119.070 -0.092 0.000 2.960 277 H HA 0.175 4.731 4.556 -0.000 0.000 0.323 277 H C -0.716 174.437 175.328 -0.291 0.000 1.326 277 H CA -0.966 54.967 56.048 -0.192 0.000 1.124 277 H CB 2.025 31.642 29.762 -0.242 0.000 1.853 277 H HN -0.275 nan 8.280 nan 0.000 0.536 278 V N 2.383 121.844 119.914 -0.755 0.000 2.790 278 V HA -0.073 4.047 4.120 -0.000 0.000 0.304 278 V C 0.277 176.024 176.094 -0.578 0.000 1.142 278 V CA 0.247 62.153 62.300 -0.657 0.000 1.282 278 V CB 0.004 31.323 31.823 -0.841 0.000 0.877 278 V HN 0.294 nan 8.190 nan 0.000 0.504 279 V N 4.085 123.733 119.914 -0.442 0.000 2.439 279 V HA 0.319 4.439 4.120 -0.000 0.000 0.282 279 V C 0.751 176.641 176.094 -0.341 0.000 1.039 279 V CA -0.332 61.731 62.300 -0.394 0.000 0.913 279 V CB 1.239 32.934 31.823 -0.214 0.000 0.983 279 V HN 0.976 nan 8.190 nan 0.000 0.460 280 E N 1.141 121.164 120.200 -0.295 0.000 2.511 280 E HA 0.266 4.616 4.350 -0.000 0.000 0.209 280 E C -0.362 176.144 176.600 -0.157 0.000 0.986 280 E CA 0.120 56.369 56.400 -0.251 0.000 0.974 280 E CB 0.999 30.548 29.700 -0.252 0.000 1.030 280 E HN 0.761 nan 8.360 nan 0.000 0.490 281 C N 0.814 120.041 119.300 -0.121 0.000 2.698 281 C HA 0.627 5.087 4.460 -0.000 0.000 0.309 281 C C -1.199 173.753 174.990 -0.062 0.000 1.186 281 C CA -0.761 58.214 59.018 -0.072 0.000 1.474 281 C CB 0.946 28.652 27.740 -0.057 0.000 2.020 281 C HN 0.245 nan 8.230 nan 0.000 0.474 282 I N 0.893 121.430 120.570 -0.054 0.000 2.722 282 I HA 0.701 4.871 4.170 -0.000 0.000 0.292 282 I C -0.532 175.552 176.117 -0.055 0.000 1.267 282 I CA -0.164 61.078 61.300 -0.095 0.000 1.036 282 I CB 1.902 39.795 38.000 -0.178 0.000 1.281 282 I HN 0.414 nan 8.210 nan 0.000 0.423 283 S N 3.037 118.703 115.700 -0.056 0.000 2.548 283 S HA 0.651 5.121 4.470 -0.000 0.000 0.286 283 S C -1.609 173.013 174.600 0.037 0.000 1.098 283 S CA -0.484 57.763 58.200 0.079 0.000 0.930 283 S CB 1.419 64.737 63.200 0.198 0.000 1.070 283 S HN 0.550 nan 8.310 nan 0.000 0.480 284 W N 1.790 123.188 121.300 0.163 0.000 2.448 284 W HA 0.689 5.349 4.660 -0.000 0.000 0.339 284 W C 0.314 176.854 176.519 0.035 0.000 1.124 284 W CA -0.648 56.761 57.345 0.107 0.000 1.262 284 W CB 0.677 30.169 29.460 0.053 0.000 1.251 284 W HN 0.710 nan 8.180 nan 0.000 0.597 285 A N 4.154 127.053 122.820 0.132 0.000 2.401 285 A HA 0.539 4.859 4.320 -0.000 0.000 0.259 285 A C -1.805 175.726 177.584 -0.089 0.000 1.103 285 A CA -0.796 51.078 52.037 -0.271 0.000 0.789 285 A CB -0.189 18.627 19.000 -0.307 0.000 1.035 285 A HN 0.515 nan 8.150 nan 0.000 0.491 286 P HA 0.213 nan 4.420 nan 0.000 0.315 286 P C -0.205 177.089 177.300 -0.010 0.000 1.370 286 P CA -0.278 62.814 63.100 -0.014 0.000 0.854 286 P CB -0.058 31.668 31.700 0.043 0.000 2.140 287 E N 0.608 120.823 120.200 0.026 0.000 2.467 287 E HA 0.238 4.588 4.350 -0.000 0.000 0.321 287 E C -0.498 176.150 176.600 0.080 0.000 1.388 287 E CA -0.155 56.267 56.400 0.036 0.000 1.508 287 E CB -1.288 28.430 29.700 0.031 0.000 1.250 287 E HN 0.262 nan 8.360 nan 0.000 0.500 288 S N -0.592 115.182 115.700 0.123 0.000 2.663 288 S HA 0.047 4.517 4.470 -0.000 0.000 0.215 288 S C 0.334 175.140 174.600 0.344 0.000 0.758 288 S CA -0.632 57.755 58.200 0.313 0.000 0.967 288 S CB -0.276 63.155 63.200 0.385 0.000 1.586 288 S HN 0.145 nan 8.310 nan 0.000 0.506 289 S N 1.387 117.198 115.700 0.185 0.000 2.660 289 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 289 S C 1.305 176.027 174.600 0.202 0.000 0.966 289 S CA 0.467 58.761 58.200 0.156 0.000 0.940 289 S CB -0.932 62.250 63.200 -0.030 0.000 0.773 289 S HN 0.863 nan 8.310 nan 0.000 0.535 290 Y N 2.134 122.484 120.300 0.082 0.000 2.333 290 Y HA -0.163 4.386 4.550 -0.000 0.000 0.290 290 Y C 2.213 178.145 175.900 0.053 0.000 1.144 290 Y CA 1.057 59.189 58.100 0.053 0.000 1.228 290 Y CB -0.913 37.558 38.460 0.019 0.000 0.985 290 Y HN 0.331 nan 8.280 nan 0.000 0.542 291 S N -0.137 115.034 115.700 -0.882 0.000 2.441 291 S HA -0.317 4.153 4.470 -0.000 0.000 0.242 291 S C 2.108 176.436 174.600 -0.453 0.000 1.018 291 S CA 1.433 59.078 58.200 -0.925 0.000 0.988 291 S CB -1.144 61.908 63.200 -0.247 0.000 0.778 291 S HN 0.629 nan 8.310 nan 0.000 0.498 292 S N 1.568 117.150 115.700 -0.197 0.000 2.390 292 S HA -0.227 4.243 4.470 -0.000 0.000 0.234 292 S C 1.515 176.017 174.600 -0.164 0.000 1.063 292 S CA 1.627 59.756 58.200 -0.119 0.000 1.108 292 S CB -0.877 62.334 63.200 0.018 0.000 0.975 292 S HN 0.689 nan 8.310 nan 0.000 0.442 293 I N 1.276 121.737 120.570 -0.181 0.000 2.242 293 I HA -0.412 3.758 4.170 -0.000 0.000 0.242 293 I C 2.380 178.412 176.117 -0.142 0.000 0.998 293 I CA 2.311 63.527 61.300 -0.141 0.000 1.283 293 I CB -0.424 37.504 38.000 -0.120 0.000 0.985 293 I HN 0.526 nan 8.210 nan 0.000 0.415 294 S N -0.989 114.590 115.700 -0.201 0.000 2.423 294 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 294 S C 1.082 175.607 174.600 -0.126 0.000 1.014 294 S CA 1.031 59.134 58.200 -0.161 0.000 0.965 294 S CB -0.101 62.981 63.200 -0.198 0.000 0.785 294 S HN 0.603 nan 8.310 nan 0.000 0.495 295 E N -0.121 119.997 120.200 -0.137 0.000 2.908 295 E HA 0.536 4.886 4.350 -0.000 0.000 0.291 295 E C -0.743 175.796 176.600 -0.101 0.000 1.154 295 E CA 0.070 56.401 56.400 -0.115 0.000 0.784 295 E CB 1.332 30.954 29.700 -0.131 0.000 1.500 295 E HN 0.398 nan 8.360 nan 0.000 0.382 296 A N 1.789 124.567 122.820 -0.070 0.000 2.469 296 A HA 0.222 4.542 4.320 -0.000 0.000 0.245 296 A C 0.950 178.519 177.584 -0.025 0.000 1.221 296 A CA 0.121 52.132 52.037 -0.043 0.000 0.946 296 A CB 0.422 19.401 19.000 -0.036 0.000 1.049 296 A HN 0.343 nan 8.150 nan 0.000 0.529 297 T N -1.532 113.004 114.554 -0.030 0.000 2.914 297 T HA 0.612 4.962 4.350 -0.000 0.000 0.313 297 T C 1.350 176.039 174.700 -0.017 0.000 1.137 297 T CA 0.387 62.475 62.100 -0.020 0.000 0.946 297 T CB 0.723 69.577 68.868 -0.022 0.000 1.558 297 T HN 1.281 nan 8.240 nan 0.000 0.565 298 G N -0.393 108.399 108.800 -0.014 0.000 1.819 298 G HA2 0.159 4.119 3.960 -0.000 0.000 0.217 298 G HA3 0.159 4.119 3.960 -0.000 0.000 0.217 298 G C -0.069 174.828 174.900 -0.004 0.000 1.982 298 G CA 0.247 45.341 45.100 -0.009 0.000 1.468 298 G HN 1.094 nan 8.290 nan 0.000 0.474 299 S N -0.186 115.514 115.700 0.001 0.000 2.608 299 S HA 0.660 5.130 4.470 -0.000 0.000 0.285 299 S C 0.054 174.658 174.600 0.007 0.000 1.108 299 S CA 1.375 59.576 58.200 0.002 0.000 0.858 299 S CB 0.625 63.827 63.200 0.002 0.000 1.077 299 S HN 2.506 nan 8.310 nan 0.000 0.450 309 P HA 0.767 nan 4.420 nan 0.000 0.306 309 P C -1.460 175.867 177.300 0.046 0.000 1.399 309 P CA -0.700 62.220 63.100 -0.299 0.000 0.992 309 P CB 1.446 33.158 31.700 0.021 0.000 1.148 310 F N 2.114 122.191 119.950 0.211 0.000 2.577 310 F HA 0.699 5.226 4.527 -0.000 0.000 0.318 310 F C 0.205 176.078 175.800 0.122 0.000 1.065 310 F CA -1.327 56.767 58.000 0.157 0.000 0.929 310 F CB 2.528 41.585 39.000 0.094 0.000 1.237 310 F HN 0.142 nan 8.300 nan 0.000 0.468 311 L N 1.198 122.582 121.223 0.269 0.000 2.482 311 L HA 0.627 4.967 4.340 -0.000 0.000 0.263 311 L C -1.930 175.088 176.870 0.245 0.000 0.957 311 L CA -0.913 53.956 54.840 0.050 0.000 0.836 311 L CB 2.151 43.873 42.059 -0.562 0.000 1.324 311 L HN 0.618 nan 8.230 nan 0.000 0.406 312 L N 2.847 124.200 121.223 0.217 0.000 2.371 312 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 312 L C 0.325 177.268 176.870 0.122 0.000 1.124 312 L CA -0.135 54.799 54.840 0.157 0.000 0.816 312 L CB 1.781 43.834 42.059 -0.011 0.000 1.129 312 L HN 0.931 nan 8.230 nan 0.000 0.448 313 S N 0.976 116.812 115.700 0.227 0.000 2.647 313 S HA 0.653 5.123 4.470 -0.000 0.000 0.300 313 S C -0.352 174.370 174.600 0.202 0.000 1.129 313 S CA -0.737 57.605 58.200 0.238 0.000 1.029 313 S CB 1.693 65.155 63.200 0.436 0.000 1.007 313 S HN 0.727 nan 8.310 nan 0.000 0.484 314 G N 1.105 109.933 108.800 0.046 0.000 2.332 314 G HA2 0.548 4.508 3.960 -0.000 0.000 0.310 314 G HA3 0.548 4.508 3.960 -0.000 0.000 0.310 314 G C -0.347 174.467 174.900 -0.143 0.000 1.123 314 G CA -0.502 44.582 45.100 -0.028 0.000 0.873 314 G HN 0.873 nan 8.290 nan 0.000 0.460 315 S N 1.068 116.630 115.700 -0.230 0.000 2.751 315 S HA 0.412 4.882 4.470 -0.000 0.000 0.310 315 S C 1.111 175.538 174.600 -0.289 0.000 1.128 315 S CA -0.876 57.067 58.200 -0.428 0.000 0.931 315 S CB 1.280 63.989 63.200 -0.818 0.000 1.177 315 S HN 0.520 nan 8.310 nan 0.000 0.530 316 R N 0.580 120.835 120.500 -0.408 0.000 2.328 316 R HA 0.113 4.453 4.340 -0.000 0.000 0.206 316 R C 0.025 176.284 176.300 -0.069 0.000 0.990 316 R CA 0.243 56.107 56.100 -0.393 0.000 1.085 316 R CB -0.260 29.483 30.300 -0.927 0.000 0.998 316 R HN 0.519 nan 8.270 nan 0.000 0.484 317 D N 1.230 121.593 120.400 -0.061 0.000 2.277 317 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 317 D C 0.404 176.735 176.300 0.051 0.000 0.962 317 D CA 0.640 54.645 54.000 0.009 0.000 0.865 317 D CB 0.198 41.020 40.800 0.036 0.000 0.939 317 D HN 0.050 nan 8.370 nan 0.000 0.510 318 K N -0.988 119.448 120.400 0.061 0.000 3.423 318 K HA -0.116 4.204 4.320 -0.000 0.000 0.306 318 K C -0.442 176.222 176.600 0.106 0.000 1.331 318 K CA 1.005 57.358 56.287 0.110 0.000 0.905 318 K CB -2.409 30.175 32.500 0.140 0.000 1.332 318 K HN 0.278 nan 8.250 nan 0.000 0.473 319 T N -0.838 113.753 114.554 0.062 0.000 2.779 319 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 319 T C 0.191 174.900 174.700 0.016 0.000 0.987 319 T CA -0.906 61.218 62.100 0.041 0.000 0.966 319 T CB 1.580 70.493 68.868 0.074 0.000 0.933 319 T HN 0.170 nan 8.240 nan 0.000 0.442 320 I N 3.004 123.486 120.570 -0.146 0.000 2.315 320 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 320 I C 0.339 176.320 176.117 -0.227 0.000 1.006 320 I CA -0.676 60.508 61.300 -0.194 0.000 1.265 320 I CB 1.041 38.778 38.000 -0.438 0.000 1.387 320 I HN 0.464 nan 8.210 nan 0.000 0.475 321 K N 7.484 127.799 120.400 -0.141 0.000 2.293 321 K HA 0.504 4.824 4.320 -0.000 0.000 0.267 321 K C -0.464 175.896 176.600 -0.399 0.000 1.010 321 K CA -0.638 55.399 56.287 -0.416 0.000 0.875 321 K CB 1.663 33.707 32.500 -0.760 0.000 1.106 321 K HN 0.519 nan 8.250 nan 0.000 0.450 322 M N 2.163 121.516 119.600 -0.412 0.000 2.245 322 M HA 0.145 4.625 4.480 -0.000 0.000 0.330 322 M C -0.850 175.197 176.300 -0.422 0.000 1.098 322 M CA 0.799 55.965 55.300 -0.222 0.000 1.172 322 M CB 0.166 32.663 32.600 -0.171 0.000 1.467 322 M HN 0.537 nan 8.290 nan 0.000 0.454 323 W N 0.248 121.496 121.300 -0.086 0.000 3.074 323 W HA 0.364 5.024 4.660 -0.000 0.000 0.332 323 W C -1.255 175.253 176.519 -0.019 0.000 1.253 323 W CA -0.838 56.456 57.345 -0.085 0.000 1.180 323 W CB 0.634 30.047 29.460 -0.078 0.000 1.445 323 W HN 0.458 nan 8.180 nan 0.000 0.573 324 D N 0.495 121.056 120.400 0.269 0.000 2.481 324 D HA 0.279 4.919 4.640 -0.000 0.000 0.246 324 D C 0.979 177.436 176.300 0.262 0.000 1.109 324 D CA -0.623 53.597 54.000 0.366 0.000 0.845 324 D CB 1.743 42.831 40.800 0.480 0.000 1.160 324 D HN 0.284 nan 8.370 nan 0.000 0.534 325 V N 2.094 122.140 119.914 0.220 0.000 2.257 325 V HA -0.434 3.686 4.120 -0.000 0.000 0.257 325 V C 2.319 178.484 176.094 0.118 0.000 1.077 325 V CA 2.608 64.987 62.300 0.131 0.000 1.063 325 V CB -1.808 30.121 31.823 0.177 0.000 0.664 325 V HN 0.666 nan 8.190 nan 0.000 0.450 326 S N 2.171 117.961 115.700 0.149 0.000 2.404 326 S HA -0.326 4.144 4.470 -0.000 0.000 0.230 326 S C 2.010 176.662 174.600 0.088 0.000 1.046 326 S CA 2.649 60.916 58.200 0.112 0.000 1.135 326 S CB -1.698 61.580 63.200 0.130 0.000 1.056 326 S HN 0.949 nan 8.310 nan 0.000 0.426 327 T N -2.252 112.362 114.554 0.100 0.000 3.014 327 T HA 0.448 4.798 4.350 -0.000 0.000 0.263 327 T C 1.802 176.544 174.700 0.069 0.000 1.078 327 T CA 0.981 63.124 62.100 0.073 0.000 1.135 327 T CB -0.521 68.387 68.868 0.066 0.000 0.895 327 T HN 1.302 nan 8.240 nan 0.000 0.480 328 G N 0.867 109.725 108.800 0.097 0.000 2.199 328 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 328 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 328 G C -0.019 174.980 174.900 0.165 0.000 0.982 328 G CA 0.180 45.342 45.100 0.103 0.000 0.632 328 G HN 0.483 nan 8.290 nan 0.000 0.529 329 M N 1.294 120.969 119.600 0.125 0.000 2.233 329 M HA 0.525 5.005 4.480 -0.000 0.000 0.350 329 M C 1.379 177.738 176.300 0.098 0.000 1.176 329 M CA -1.586 53.757 55.300 0.073 0.000 1.150 329 M CB 0.430 33.033 32.600 0.005 0.000 1.530 329 M HN 0.745 nan 8.290 nan 0.000 0.459 330 C N 4.413 123.652 119.300 -0.101 0.000 2.520 330 C HA 0.572 5.032 4.460 -0.000 0.000 0.376 330 C C 1.094 175.876 174.990 -0.348 0.000 1.268 330 C CA -0.589 58.121 59.018 -0.512 0.000 2.414 330 C CB -0.276 26.740 27.740 -1.206 0.000 2.521 330 C HN 0.926 nan 8.230 nan 0.000 0.618 331 L N 1.220 122.217 121.223 -0.376 0.000 2.803 331 L HA 0.432 4.772 4.340 -0.000 0.000 0.246 331 L C 0.830 177.544 176.870 -0.259 0.000 1.100 331 L CA 0.140 54.820 54.840 -0.266 0.000 0.919 331 L CB -0.414 41.496 42.059 -0.249 0.000 1.285 331 L HN 0.676 nan 8.230 nan 0.000 0.522 332 M N -0.794 118.609 119.600 -0.328 0.000 2.704 332 M HA 0.553 5.033 4.480 -0.000 0.000 0.284 332 M C -1.292 174.806 176.300 -0.335 0.000 1.275 332 M CA -0.243 54.898 55.300 -0.265 0.000 0.811 332 M CB 3.207 35.687 32.600 -0.199 0.000 1.741 332 M HN -0.247 nan 8.290 nan 0.000 0.458 333 T N 1.970 116.372 114.554 -0.253 0.000 3.355 333 T HA 0.383 4.733 4.350 -0.000 0.000 0.324 333 T C -1.003 173.575 174.700 -0.203 0.000 0.932 333 T CA -0.580 61.367 62.100 -0.254 0.000 1.032 333 T CB 0.732 69.474 68.868 -0.211 0.000 1.027 333 T HN 0.459 nan 8.240 nan 0.000 0.456 334 L N 3.728 124.754 121.223 -0.329 0.000 2.536 334 L HA 0.252 4.592 4.340 -0.000 0.000 0.282 334 L C 0.242 176.995 176.870 -0.195 0.000 1.147 334 L CA -0.456 54.102 54.840 -0.471 0.000 0.936 334 L CB 0.112 41.385 42.059 -1.310 0.000 1.279 334 L HN 0.388 nan 8.230 nan 0.000 0.461 335 V N 3.776 123.761 119.914 0.117 0.000 2.387 335 V HA 0.337 4.457 4.120 -0.000 0.000 0.260 335 V C 0.969 177.284 176.094 0.369 0.000 1.054 335 V CA -0.125 62.282 62.300 0.178 0.000 0.967 335 V CB 0.445 32.324 31.823 0.093 0.000 1.036 335 V HN 0.831 nan 8.190 nan 0.000 0.481 336 G N 3.513 112.557 108.800 0.407 0.000 3.107 336 G HA2 0.502 4.462 3.960 -0.000 0.000 0.232 336 G HA3 0.502 4.462 3.960 -0.000 0.000 0.232 336 G C -0.197 174.909 174.900 0.344 0.000 1.339 336 G CA -0.707 44.792 45.100 0.664 0.000 1.033 336 G HN 0.684 nan 8.290 nan 0.000 0.567 337 H N -0.817 118.345 119.070 0.154 0.000 2.211 337 H HA 0.163 4.719 4.556 -0.000 0.000 0.327 337 H C 0.226 175.603 175.328 0.082 0.000 1.722 337 H CA -0.327 55.758 56.048 0.062 0.000 1.437 337 H CB 1.030 30.795 29.762 0.005 0.000 1.716 337 H HN 0.333 nan 8.280 nan 0.000 0.618 338 D N -0.581 119.947 120.400 0.214 0.000 2.348 338 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 338 D C 0.248 176.610 176.300 0.104 0.000 0.998 338 D CA 0.669 54.742 54.000 0.123 0.000 0.873 338 D CB 0.368 41.221 40.800 0.089 0.000 0.925 338 D HN 0.388 nan 8.370 nan 0.000 0.524 339 N N -1.370 117.397 118.700 0.113 0.000 3.204 339 N HA 0.107 4.847 4.740 -0.000 0.000 0.285 339 N C -1.365 174.262 175.510 0.195 0.000 1.536 339 N CA -0.788 52.326 53.050 0.106 0.000 0.832 339 N CB 1.124 39.579 38.487 -0.052 0.000 1.645 339 N HN -0.272 nan 8.380 nan 0.000 0.586 340 W N 1.283 122.516 121.300 -0.112 0.000 2.493 340 W HA 0.049 4.709 4.660 0.000 0.000 0.337 340 W C -0.123 176.327 176.519 -0.114 0.000 1.234 340 W CA -0.580 56.688 57.345 -0.127 0.000 1.286 340 W CB -0.675 28.657 29.460 -0.213 0.000 1.188 340 W HN 0.006 nan 8.180 nan 0.000 0.564 341 V N 6.103 126.074 119.914 0.095 0.000 2.607 341 V HA 0.291 4.411 4.120 -0.000 0.000 0.289 341 V C 1.234 177.329 176.094 0.001 0.000 1.053 341 V CA -0.378 61.946 62.300 0.040 0.000 0.996 341 V CB 1.516 33.351 31.823 0.020 0.000 0.995 341 V HN 0.555 nan 8.190 nan 0.000 0.476 342 R N 1.961 122.464 120.500 0.005 0.000 2.492 342 R HA 0.292 4.632 4.340 -0.000 0.000 0.219 342 R C 0.483 176.777 176.300 -0.010 0.000 0.886 342 R CA 0.543 56.639 56.100 -0.006 0.000 1.003 342 R CB 1.583 31.891 30.300 0.013 0.000 1.345 342 R HN 0.791 nan 8.270 nan 0.000 0.631 343 G N 0.990 109.790 108.800 0.001 0.000 2.682 343 G HA2 0.511 4.471 3.960 -0.000 0.000 0.300 343 G HA3 0.511 4.471 3.960 -0.000 0.000 0.300 343 G C -1.005 173.891 174.900 -0.006 0.000 1.391 343 G CA -0.292 44.812 45.100 0.007 0.000 0.990 343 G HN -0.062 nan 8.290 nan 0.000 0.501 344 V N 0.171 120.076 119.914 -0.014 0.000 2.962 344 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 344 V C -0.560 175.524 176.094 -0.016 0.000 1.099 344 V CA -1.135 61.132 62.300 -0.054 0.000 0.971 344 V CB 2.249 34.004 31.823 -0.113 0.000 1.028 344 V HN 0.734 nan 8.190 nan 0.000 0.430 345 L N 2.935 124.112 121.223 -0.076 0.000 2.845 345 L HA 0.424 4.764 4.340 -0.000 0.000 0.253 345 L C -1.633 175.202 176.870 -0.060 0.000 0.959 345 L CA 0.033 54.884 54.840 0.017 0.000 1.001 345 L CB 1.661 43.755 42.059 0.059 0.000 1.374 345 L HN 0.741 nan 8.230 nan 0.000 0.469 346 F N 2.699 122.667 119.950 0.030 0.000 2.456 346 F HA 0.200 4.727 4.527 0.000 0.000 0.358 346 F C 1.186 177.011 175.800 0.043 0.000 1.095 346 F CA 0.248 58.267 58.000 0.032 0.000 1.216 346 F CB 0.564 39.605 39.000 0.068 0.000 1.125 346 F HN 0.506 nan 8.300 nan 0.000 0.549 347 H N 1.711 120.832 119.070 0.086 0.000 2.964 347 H HA -0.067 4.489 4.556 -0.000 0.000 0.368 347 H C 1.524 176.936 175.328 0.140 0.000 1.212 347 H CA 0.886 56.874 56.048 -0.100 0.000 1.421 347 H CB 0.724 30.498 29.762 0.021 0.000 1.385 347 H HN 0.704 nan 8.280 nan 0.000 0.614 348 S N 1.572 116.847 115.700 -0.708 0.000 2.393 348 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 348 S C 1.635 176.248 174.600 0.021 0.000 1.061 348 S CA 1.916 59.991 58.200 -0.207 0.000 1.129 348 S CB -0.894 62.248 63.200 -0.096 0.000 1.011 348 S HN 0.870 nan 8.310 nan 0.000 0.436 349 G N -1.108 107.810 108.800 0.197 0.000 2.832 349 G HA2 0.431 4.391 3.960 -0.000 0.000 0.187 349 G HA3 0.431 4.391 3.960 -0.000 0.000 0.187 349 G C 0.665 175.759 174.900 0.324 0.000 1.817 349 G CA 0.643 45.899 45.100 0.260 0.000 0.896 349 G HN 0.831 nan 8.290 nan 0.000 0.453 350 G N -1.198 107.827 108.800 0.374 0.000 5.068 350 G HA2 0.226 4.186 3.960 -0.000 0.000 0.218 350 G HA3 0.226 4.186 3.960 -0.000 0.000 0.218 350 G C 0.884 176.089 174.900 0.510 0.000 0.891 350 G CA 0.510 45.927 45.100 0.527 0.000 0.776 350 G HN 0.459 nan 8.290 nan 0.000 0.284 351 K N 0.050 120.524 120.400 0.123 0.000 2.002 351 K HA 0.151 4.471 4.320 -0.000 0.000 0.209 351 K C 0.169 176.585 176.600 -0.306 0.000 1.048 351 K CA 0.983 57.038 56.287 -0.387 0.000 0.930 351 K CB -0.026 31.857 32.500 -1.028 0.000 0.714 351 K HN 0.364 nan 8.250 nan 0.000 0.438 352 F N -0.161 119.973 119.950 0.306 0.000 2.577 352 F HA 0.467 4.994 4.527 0.000 0.000 0.318 352 F C -0.111 175.709 175.800 0.034 0.000 1.065 352 F CA -1.460 56.662 58.000 0.203 0.000 0.929 352 F CB 1.492 40.510 39.000 0.030 0.000 1.237 352 F HN -0.244 nan 8.300 nan 0.000 0.468 353 I N 3.297 123.915 120.570 0.080 0.000 2.392 353 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 353 I C -0.653 175.482 176.117 0.030 0.000 0.985 353 I CA -0.621 60.535 61.300 -0.241 0.000 1.221 353 I CB 1.377 38.984 38.000 -0.655 0.000 1.366 353 I HN 0.288 nan 8.210 nan 0.000 0.467 354 L N 4.160 125.361 121.223 -0.037 0.000 2.344 354 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 354 L C -0.018 176.883 176.870 0.052 0.000 1.035 354 L CA -0.289 54.578 54.840 0.045 0.000 0.807 354 L CB 1.875 43.944 42.059 0.016 0.000 1.237 354 L HN 0.670 nan 8.230 nan 0.000 0.442 355 S N 1.149 116.910 115.700 0.101 0.000 2.537 355 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 355 S C -1.055 173.567 174.600 0.037 0.000 1.142 355 S CA -0.634 57.630 58.200 0.105 0.000 0.870 355 S CB 1.552 64.953 63.200 0.335 0.000 1.112 355 S HN 0.880 nan 8.310 nan 0.000 0.466 356 C N 2.281 121.596 119.300 0.026 0.000 2.994 356 C HA 1.070 5.530 4.460 -0.000 0.000 0.305 356 C C -0.049 174.954 174.990 0.021 0.000 1.251 356 C CA 0.288 59.309 59.018 0.004 0.000 1.478 356 C CB 0.567 28.322 27.740 0.024 0.000 1.922 356 C HN 1.726 nan 8.230 nan 0.000 0.472 357 A N 1.574 124.407 122.820 0.021 0.000 2.524 357 A HA 0.719 5.038 4.320 -0.000 0.000 0.303 357 A C -0.099 177.508 177.584 0.039 0.000 1.195 357 A CA -0.117 51.939 52.037 0.032 0.000 0.651 357 A CB 0.175 19.202 19.000 0.045 0.000 1.323 357 A HN 0.730 nan 8.150 nan 0.000 0.479 358 D N 1.404 121.788 120.400 -0.026 0.000 2.350 358 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 358 D C 0.024 176.359 176.300 0.057 0.000 0.968 358 D CA 1.194 55.130 54.000 -0.106 0.000 0.894 358 D CB -0.043 40.373 40.800 -0.641 0.000 0.909 358 D HN 0.584 nan 8.370 nan 0.000 0.520 359 D N 1.193 121.625 120.400 0.055 0.000 2.359 359 D HA -0.041 4.599 4.640 -0.000 0.000 0.250 359 D C -0.291 176.066 176.300 0.095 0.000 1.264 359 D CA -0.426 53.625 54.000 0.085 0.000 0.911 359 D CB 0.432 41.285 40.800 0.089 0.000 1.056 359 D HN 0.074 nan 8.370 nan 0.000 0.499 360 K N 1.573 122.055 120.400 0.137 0.000 2.609 360 K HA 0.043 4.363 4.320 -0.000 0.000 0.216 360 K C -0.105 176.555 176.600 0.100 0.000 0.994 360 K CA 0.088 56.469 56.287 0.157 0.000 1.191 360 K CB -0.507 32.100 32.500 0.178 0.000 1.056 360 K HN 0.257 nan 8.250 nan 0.000 0.253 361 T N 0.929 115.514 114.554 0.053 0.000 2.885 361 T HA 0.395 4.745 4.350 -0.000 0.000 0.322 361 T C -2.020 172.615 174.700 -0.109 0.000 1.387 361 T CA -0.909 61.164 62.100 -0.045 0.000 1.041 361 T CB 1.182 70.011 68.868 -0.066 0.000 1.287 361 T HN 0.293 nan 8.240 nan 0.000 0.491 362 L N 3.652 124.756 121.223 -0.197 0.000 2.325 362 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 362 L C -0.832 175.874 176.870 -0.273 0.000 1.004 362 L CA -0.256 54.447 54.840 -0.229 0.000 0.823 362 L CB 1.018 42.864 42.059 -0.356 0.000 1.236 362 L HN 0.552 nan 8.230 nan 0.000 0.415 363 R N 3.525 123.880 120.500 -0.241 0.000 2.514 363 R HA 0.755 5.095 4.340 -0.000 0.000 0.301 363 R C -1.237 174.966 176.300 -0.161 0.000 0.962 363 R CA -0.693 55.208 56.100 -0.332 0.000 0.882 363 R CB 2.115 32.092 30.300 -0.537 0.000 1.143 363 R HN 0.402 nan 8.270 nan 0.000 0.452 364 V N 3.545 123.322 119.914 -0.228 0.000 2.334 364 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 364 V C -0.870 175.179 176.094 -0.075 0.000 1.016 364 V CA -0.769 61.469 62.300 -0.104 0.000 0.832 364 V CB 0.470 32.153 31.823 -0.234 0.000 0.999 364 V HN 0.625 nan 8.190 nan 0.000 0.439 365 W N 1.906 123.202 121.300 -0.007 0.000 2.390 365 W HA 0.550 5.210 4.660 0.000 0.000 0.362 365 W C 0.329 177.006 176.519 0.264 0.000 1.206 365 W CA -0.956 56.438 57.345 0.081 0.000 1.355 365 W CB 0.469 29.955 29.460 0.044 0.000 1.278 365 W HN 0.327 nan 8.180 nan 0.000 0.653 366 D N 0.847 121.567 120.400 0.532 0.000 2.456 366 D HA 0.078 4.718 4.640 -0.000 0.000 0.287 366 D C 0.443 176.994 176.300 0.419 0.000 1.186 366 D CA -0.517 53.781 54.000 0.497 0.000 0.916 366 D CB -0.063 40.940 40.800 0.338 0.000 1.029 366 D HN 0.512 nan 8.370 nan 0.000 0.498 367 Y N 0.356 120.771 120.300 0.192 0.000 2.632 367 Y HA 0.144 4.694 4.550 -0.000 0.000 0.301 367 Y C 1.197 177.134 175.900 0.061 0.000 1.172 367 Y CA -0.373 57.784 58.100 0.094 0.000 1.328 367 Y CB 0.092 38.575 38.460 0.038 0.000 1.016 367 Y HN -0.091 nan 8.280 nan 0.000 0.529 368 K N 4.339 124.703 120.400 -0.059 0.000 2.036 368 K HA -0.182 4.138 4.320 -0.000 0.000 0.246 368 K C -0.302 176.313 176.600 0.026 0.000 1.189 368 K CA 0.884 57.135 56.287 -0.060 0.000 1.255 368 K CB -0.985 31.527 32.500 0.021 0.000 0.909 368 K HN 0.792 nan 8.250 nan 0.000 0.382 369 N N 3.096 121.786 118.700 -0.016 0.000 2.671 369 N HA -0.246 4.494 4.740 -0.000 0.000 0.261 369 N C 0.060 175.614 175.510 0.072 0.000 1.053 369 N CA 1.167 54.227 53.050 0.016 0.000 0.732 369 N CB -0.972 37.521 38.487 0.009 0.000 0.887 369 N HN 0.872 nan 8.380 nan 0.000 0.546 370 K N -1.322 119.143 120.400 0.107 0.000 4.353 370 K HA -0.373 3.947 4.320 -0.000 0.000 0.365 370 K C 0.625 177.362 176.600 0.228 0.000 0.624 370 K CA 2.291 58.666 56.287 0.146 0.000 1.576 370 K CB -0.568 31.983 32.500 0.085 0.000 1.301 370 K HN 0.630 nan 8.250 nan 0.000 0.524 371 R N 0.331 120.937 120.500 0.177 0.000 2.862 371 R HA -0.033 4.307 4.340 -0.000 0.000 0.267 371 R C -0.297 176.133 176.300 0.217 0.000 0.995 371 R CA 1.093 57.287 56.100 0.157 0.000 1.140 371 R CB 0.440 30.801 30.300 0.101 0.000 1.031 371 R HN 0.368 nan 8.270 nan 0.000 0.459 372 C N 5.899 125.233 119.300 0.056 0.000 2.301 372 C HA 0.287 4.747 4.460 -0.000 0.000 0.313 372 C C 1.395 176.293 174.990 -0.153 0.000 1.121 372 C CA -0.809 58.120 59.018 -0.147 0.000 1.507 372 C CB -0.697 26.703 27.740 -0.567 0.000 1.975 372 C HN 0.960 nan 8.230 nan 0.000 0.425 373 M N 2.791 122.351 119.600 -0.067 0.000 2.557 373 M HA 0.234 4.714 4.480 -0.000 0.000 0.259 373 M C 0.347 176.576 176.300 -0.119 0.000 1.086 373 M CA 1.243 56.509 55.300 -0.056 0.000 1.096 373 M CB -0.165 32.449 32.600 0.023 0.000 1.424 373 M HN 0.431 nan 8.290 nan 0.000 0.488 374 K N -0.432 119.863 120.400 -0.175 0.000 2.625 374 K HA 0.496 4.816 4.320 -0.000 0.000 0.284 374 K C -1.696 174.791 176.600 -0.188 0.000 0.984 374 K CA -0.398 55.790 56.287 -0.165 0.000 0.865 374 K CB 1.718 34.117 32.500 -0.168 0.000 1.468 374 K HN 0.102 nan 8.250 nan 0.000 0.407 375 T N 2.298 116.765 114.554 -0.144 0.000 2.912 375 T HA 0.682 5.032 4.350 -0.000 0.000 0.299 375 T C -1.537 173.076 174.700 -0.145 0.000 1.052 375 T CA -0.800 61.218 62.100 -0.138 0.000 0.996 375 T CB 0.871 69.720 68.868 -0.032 0.000 1.070 375 T HN 0.394 nan 8.240 nan 0.000 0.465 376 L N 1.624 122.729 121.223 -0.197 0.000 2.410 376 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 376 L C -0.680 176.084 176.870 -0.175 0.000 0.983 376 L CA -1.129 53.593 54.840 -0.197 0.000 0.822 376 L CB 0.950 42.807 42.059 -0.336 0.000 1.285 376 L HN 0.414 nan 8.230 nan 0.000 0.409 377 N N 1.369 120.020 118.700 -0.083 0.000 2.420 377 N HA 0.525 5.265 4.740 -0.000 0.000 0.262 377 N C 0.557 176.055 175.510 -0.020 0.000 1.144 377 N CA 0.082 53.111 53.050 -0.035 0.000 0.952 377 N CB 1.728 40.221 38.487 0.009 0.000 1.081 377 N HN 0.860 nan 8.380 nan 0.000 0.480 378 A N 2.110 124.900 122.820 -0.049 0.000 2.108 378 A HA 0.135 4.455 4.320 -0.000 0.000 0.206 378 A C 0.248 177.653 177.584 -0.297 0.000 1.212 378 A CA 0.668 52.666 52.037 -0.066 0.000 0.843 378 A CB 0.121 18.997 19.000 -0.206 0.000 0.902 378 A HN 0.629 nan 8.150 nan 0.000 0.477 379 H N -1.283 117.880 119.070 0.156 0.000 2.977 379 H HA 0.346 4.902 4.556 -0.000 0.000 0.350 379 H C -0.717 174.666 175.328 0.091 0.000 1.238 379 H CA -0.467 55.654 56.048 0.122 0.000 1.124 379 H CB 1.071 30.901 29.762 0.114 0.000 1.866 379 H HN 0.313 nan 8.280 nan 0.000 0.550 380 E N 0.344 120.682 120.200 0.231 0.000 2.451 380 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 380 E C -0.316 176.357 176.600 0.122 0.000 1.027 380 E CA 0.124 56.597 56.400 0.122 0.000 0.914 380 E CB 0.563 30.304 29.700 0.068 0.000 1.054 380 E HN 0.273 nan 8.360 nan 0.000 0.461 381 H N -0.770 118.302 119.070 0.003 0.000 2.935 381 H HA 0.140 4.696 4.556 0.000 0.000 0.297 381 H C -1.196 174.093 175.328 -0.066 0.000 1.423 381 H CA -2.067 53.891 56.048 -0.150 0.000 1.161 381 H CB 0.269 29.844 29.762 -0.311 0.000 1.841 381 H HN -0.126 nan 8.280 nan 0.000 0.506 382 F N 0.842 120.615 119.950 -0.295 0.000 2.604 382 F HA 0.129 4.656 4.527 0.000 0.000 0.390 382 F C 0.868 176.593 175.800 -0.124 0.000 1.053 382 F CA -0.180 57.697 58.000 -0.205 0.000 1.256 382 F CB -0.760 38.066 39.000 -0.290 0.000 0.996 382 F HN 0.082 nan 8.300 nan 0.000 0.564 383 V N 3.563 123.572 119.914 0.159 0.000 2.508 383 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 383 V C 0.846 176.980 176.094 0.065 0.000 1.041 383 V CA 0.054 62.416 62.300 0.103 0.000 1.016 383 V CB 0.758 32.687 31.823 0.177 0.000 0.984 383 V HN 1.002 nan 8.190 nan 0.000 0.478 384 T N 2.572 117.133 114.554 0.011 0.000 3.044 384 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 384 T C 0.548 175.259 174.700 0.018 0.000 1.073 384 T CA 0.984 63.093 62.100 0.016 0.000 1.125 384 T CB 0.148 69.007 68.868 -0.014 0.000 0.908 384 T HN 0.856 nan 8.240 nan 0.000 0.480 385 S N 0.391 116.106 115.700 0.026 0.000 2.578 385 S HA 0.674 5.144 4.470 -0.000 0.000 0.272 385 S C -1.334 173.300 174.600 0.057 0.000 1.145 385 S CA -1.345 56.875 58.200 0.033 0.000 0.835 385 S CB 1.717 64.927 63.200 0.017 0.000 1.104 385 S HN 0.410 nan 8.310 nan 0.000 0.458 386 L N -1.216 120.048 121.223 0.068 0.000 2.357 386 L HA 1.070 5.410 4.340 -0.000 0.000 0.244 386 L C -1.828 175.110 176.870 0.114 0.000 1.115 386 L CA -0.742 54.156 54.840 0.097 0.000 0.919 386 L CB 1.904 44.034 42.059 0.119 0.000 1.532 386 L HN 0.794 nan 8.230 nan 0.000 0.416 387 D N -0.978 119.520 120.400 0.163 0.000 2.706 387 D HA 0.535 5.175 4.640 -0.000 0.000 0.225 387 D C -2.070 174.488 176.300 0.431 0.000 1.241 387 D CA -0.146 54.006 54.000 0.254 0.000 0.784 387 D CB 2.290 43.190 40.800 0.167 0.000 1.521 387 D HN 0.551 nan 8.370 nan 0.000 0.461 388 F N 1.903 122.035 119.950 0.302 0.000 2.480 388 F HA 0.399 4.926 4.527 -0.000 0.000 0.329 388 F C -0.013 175.984 175.800 0.329 0.000 1.091 388 F CA -0.557 57.621 58.000 0.297 0.000 0.972 388 F CB 1.547 40.671 39.000 0.206 0.000 1.150 388 F HN 0.395 nan 8.300 nan 0.000 0.467 389 H N 4.196 123.162 119.070 -0.174 0.000 2.652 389 H HA 0.121 4.677 4.556 -0.000 0.000 0.349 389 H C 0.950 176.338 175.328 0.100 0.000 1.099 389 H CA -0.090 55.784 56.048 -0.290 0.000 1.417 389 H CB 1.124 30.418 29.762 -0.779 0.000 1.457 389 H HN 0.704 nan 8.280 nan 0.000 0.568 390 K N 2.199 122.819 120.400 0.366 0.000 2.296 390 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 390 K C 0.917 177.574 176.600 0.096 0.000 1.048 390 K CA 1.174 57.608 56.287 0.244 0.000 0.966 390 K CB 0.432 33.059 32.500 0.211 0.000 0.754 390 K HN 0.553 nan 8.250 nan 0.000 0.466 391 T N -0.633 113.780 114.554 -0.234 0.000 3.058 391 T HA 0.293 4.643 4.350 -0.000 0.000 0.247 391 T C -0.179 174.546 174.700 0.041 0.000 0.987 391 T CA 0.129 62.103 62.100 -0.210 0.000 1.062 391 T CB 0.591 69.281 68.868 -0.297 0.000 1.048 391 T HN 0.197 nan 8.240 nan 0.000 0.468 392 A N 2.313 125.006 122.820 -0.213 0.000 2.311 392 A HA 0.679 4.999 4.320 -0.000 0.000 0.334 392 A C -2.463 175.075 177.584 -0.076 0.000 1.139 392 A CA -1.780 50.344 52.037 0.145 0.000 0.830 392 A CB 0.741 19.877 19.000 0.226 0.000 1.234 392 A HN 0.068 nan 8.150 nan 0.000 0.483 393 P HA 0.178 nan 4.420 nan 0.000 0.225 393 P C -1.397 175.275 177.300 -1.046 0.000 1.768 393 P CA 0.781 63.353 63.100 -0.880 0.000 0.943 393 P CB -0.853 30.616 31.700 -0.385 0.000 1.936 394 Y N -1.017 118.981 120.300 -0.504 0.000 2.504 394 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 394 Y C 0.040 175.761 175.900 -0.300 0.000 1.023 394 Y CA -1.317 56.634 58.100 -0.249 0.000 1.020 394 Y CB 2.446 40.885 38.460 -0.036 0.000 1.282 394 Y HN -0.241 nan 8.280 nan 0.000 0.454 395 V N 3.622 123.625 119.914 0.148 0.000 2.680 395 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 395 V C -0.469 175.863 176.094 0.397 0.000 1.052 395 V CA -0.962 61.478 62.300 0.234 0.000 0.908 395 V CB 1.509 33.441 31.823 0.181 0.000 1.001 395 V HN 0.580 nan 8.190 nan 0.000 0.431 396 V N 0.775 120.833 119.914 0.239 0.000 3.113 396 V HA 0.957 5.077 4.120 -0.000 0.000 0.316 396 V C -0.223 175.975 176.094 0.173 0.000 1.125 396 V CA -0.640 61.730 62.300 0.117 0.000 1.026 396 V CB 1.988 33.653 31.823 -0.263 0.000 1.080 396 V HN 0.919 nan 8.190 nan 0.000 0.444 397 T N 0.676 115.349 114.554 0.198 0.000 3.933 397 T HA 0.631 4.981 4.350 -0.000 0.000 0.379 397 T C -0.458 174.390 174.700 0.247 0.000 1.232 397 T CA 0.179 62.464 62.100 0.308 0.000 1.122 397 T CB 0.892 70.152 68.868 0.653 0.000 1.239 397 T HN 1.545 nan 8.240 nan 0.000 0.475 398 G N 2.089 110.944 108.800 0.092 0.000 2.638 398 G HA2 0.729 4.689 3.960 -0.000 0.000 0.302 398 G HA3 0.729 4.689 3.960 -0.000 0.000 0.302 398 G C -0.421 174.355 174.900 -0.207 0.000 1.365 398 G CA -0.286 44.771 45.100 -0.072 0.000 0.987 398 G HN 0.916 nan 8.290 nan 0.000 0.495 399 S N -0.473 114.985 115.700 -0.403 0.000 3.081 399 S HA 0.581 5.051 4.470 -0.000 0.000 0.316 399 S C 0.529 174.996 174.600 -0.222 0.000 1.089 399 S CA -0.224 57.758 58.200 -0.363 0.000 0.897 399 S CB 1.205 64.018 63.200 -0.645 0.000 1.358 399 S HN 0.543 nan 8.310 nan 0.000 0.678 400 V N 2.033 121.828 119.914 -0.197 0.000 3.565 400 V HA 0.084 4.204 4.120 -0.000 0.000 0.260 400 V C 1.131 177.193 176.094 -0.054 0.000 1.231 400 V CA 0.934 63.146 62.300 -0.147 0.000 1.100 400 V CB -0.608 31.018 31.823 -0.328 0.000 0.807 400 V HN 0.944 nan 8.190 nan 0.000 0.454 401 D N 0.745 121.120 120.400 -0.043 0.000 2.332 401 D HA -0.121 4.519 4.640 -0.000 0.000 0.244 401 D C 0.577 176.870 176.300 -0.011 0.000 1.136 401 D CA 0.040 54.039 54.000 -0.002 0.000 0.884 401 D CB -0.317 40.506 40.800 0.039 0.000 0.906 401 D HN 0.593 nan 8.370 nan 0.000 0.520 402 Q N -0.557 119.220 119.800 -0.037 0.000 2.494 402 Q HA -0.164 4.176 4.340 -0.000 0.000 0.272 402 Q C -0.350 175.667 176.000 0.029 0.000 1.145 402 Q CA 1.138 56.944 55.803 0.004 0.000 0.943 402 Q CB -2.665 26.103 28.738 0.051 0.000 1.338 402 Q HN 0.639 nan 8.270 nan 0.000 0.492 403 T N -3.684 110.853 114.554 -0.029 0.000 2.926 403 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 403 T C -0.103 174.553 174.700 -0.073 0.000 1.054 403 T CA -0.880 61.200 62.100 -0.034 0.000 1.015 403 T CB 2.445 71.320 68.868 0.012 0.000 1.167 403 T HN 0.037 nan 8.240 nan 0.000 0.526 404 V N 1.355 121.178 119.914 -0.151 0.000 2.444 404 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 404 V C -0.220 175.779 176.094 -0.159 0.000 1.022 404 V CA -0.822 61.376 62.300 -0.170 0.000 0.850 404 V CB 1.551 33.147 31.823 -0.380 0.000 0.992 404 V HN 0.806 nan 8.190 nan 0.000 0.426 405 K N 3.224 123.629 120.400 0.009 0.000 2.182 405 K HA 0.734 5.054 4.320 -0.000 0.000 0.262 405 K C -1.098 175.315 176.600 -0.312 0.000 0.957 405 K CA -0.622 55.541 56.287 -0.207 0.000 0.842 405 K CB 2.311 34.681 32.500 -0.216 0.000 1.099 405 K HN 0.486 nan 8.250 nan 0.000 0.438 406 V N 2.884 122.528 119.914 -0.451 0.000 2.427 406 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 406 V C -0.999 174.855 176.094 -0.400 0.000 1.034 406 V CA -0.867 61.289 62.300 -0.240 0.000 0.893 406 V CB 0.536 32.347 31.823 -0.020 0.000 0.982 406 V HN 0.689 nan 8.190 nan 0.000 0.452 407 W N 1.512 122.878 121.300 0.110 0.000 2.844 407 W HA 0.696 5.356 4.660 -0.000 0.000 0.340 407 W C 0.072 176.642 176.519 0.085 0.000 1.093 407 W CA -0.624 56.764 57.345 0.071 0.000 1.212 407 W CB 1.170 30.641 29.460 0.019 0.000 1.422 407 W HN 0.443 nan 8.180 nan 0.000 0.515 408 E N 0.000 120.342 120.200 0.236 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.405 56.400 0.008 0.000 0.976 408 E CB 0.000 29.707 29.700 0.012 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440