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_P 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 0.000 176.484 176.600 -0.193 0.000 0.988 92 K CA 0.000 56.181 56.287 -0.176 0.000 0.838 92 K CB 0.000 32.362 32.500 -0.230 0.000 1.064 93 E N -0.165 120.000 120.200 -0.059 0.000 2.461 93 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 93 E C -0.235 176.487 176.600 0.204 0.000 1.143 93 E CA 0.539 56.983 56.400 0.074 0.000 0.994 93 E CB 0.356 30.115 29.700 0.099 0.000 0.973 93 E HN 0.674 nan 8.360 nan 0.000 0.457 94 W N -0.398 121.058 121.300 0.260 0.000 3.083 94 W HA 0.586 5.245 4.660 -0.000 0.000 0.333 94 W C -1.061 175.590 176.519 0.220 0.000 1.217 94 W CA -1.234 56.305 57.345 0.322 0.000 1.170 94 W CB 1.416 31.249 29.460 0.622 0.000 1.437 94 W HN 0.523 nan 8.180 nan 0.000 0.557 95 I N 5.070 125.879 120.570 0.398 0.000 2.306 95 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 95 I C -1.435 174.687 176.117 0.009 0.000 1.036 95 I CA -1.922 59.442 61.300 0.107 0.000 1.221 95 I CB 1.515 39.542 38.000 0.044 0.000 1.385 95 I HN 0.063 nan 8.210 nan 0.000 0.472 96 P HA 0.142 nan 4.420 nan 0.000 0.261 96 P C 0.148 177.398 177.300 -0.084 0.000 1.268 96 P CA 0.398 63.500 63.100 0.004 0.000 0.833 96 P CB 0.286 31.977 31.700 -0.016 0.000 1.231 97 R N -1.656 118.809 120.500 -0.058 0.000 1.889 97 R HA 0.426 4.766 4.340 -0.000 0.000 0.134 97 R C -1.466 174.882 176.300 0.079 0.000 2.065 97 R CA -0.603 55.469 56.100 -0.046 0.000 1.705 97 R CB -2.039 28.228 30.300 -0.055 0.000 1.387 97 R HN -0.233 nan 8.270 nan 0.000 0.484 98 P HA -0.210 nan 4.420 nan 0.000 0.299 98 P C -2.504 174.907 177.300 0.186 0.000 1.968 98 P CA 0.768 63.927 63.100 0.098 0.000 1.764 98 P CB -0.813 30.926 31.700 0.064 0.000 0.240 99 P HA 0.227 nan 4.420 nan 0.000 0.294 99 P C -0.961 176.310 177.300 -0.048 0.000 1.294 99 P CA -0.491 62.683 63.100 0.123 0.000 0.827 99 P CB 0.416 32.130 31.700 0.024 0.000 0.992 100 E N 1.481 121.454 120.200 -0.377 0.000 3.231 100 E HA -0.166 4.184 4.350 -0.000 0.000 0.271 100 E C 0.445 176.737 176.600 -0.513 0.000 0.877 100 E CA 0.471 56.281 56.400 -0.983 0.000 0.973 100 E CB -0.004 29.002 29.700 -1.156 0.000 0.922 100 E HN 0.235 nan 8.360 nan 0.000 0.532 101 K N 1.805 121.925 120.400 -0.467 0.000 2.393 101 K HA 0.193 4.512 4.320 -0.000 0.000 0.193 101 K C -0.970 175.341 176.600 -0.482 0.000 1.026 101 K CA 0.215 56.277 56.287 -0.374 0.000 1.064 101 K CB 0.397 32.735 32.500 -0.270 0.000 0.833 101 K HN 0.665 nan 8.250 nan 0.000 0.521 102 Y N -1.091 119.017 120.300 -0.319 0.000 2.294 102 Y HA 0.348 4.898 4.550 -0.000 0.000 0.316 102 Y C -1.452 174.234 175.900 -0.357 0.000 1.265 102 Y CA -1.270 56.666 58.100 -0.273 0.000 1.149 102 Y CB 1.687 40.015 38.460 -0.219 0.000 1.293 102 Y HN -0.157 nan 8.280 nan 0.000 0.416 103 A N 5.552 128.304 122.820 -0.113 0.000 2.293 103 A HA 0.742 5.062 4.320 -0.000 0.000 0.312 103 A C -1.301 176.144 177.584 -0.232 0.000 1.309 103 A CA -0.548 51.368 52.037 -0.201 0.000 0.839 103 A CB 0.214 19.112 19.000 -0.170 0.000 1.155 103 A HN 0.684 nan 8.150 nan 0.000 0.501 104 L N 3.161 124.143 121.223 -0.402 0.000 2.255 104 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 104 L C 0.825 177.399 176.870 -0.492 0.000 1.046 104 L CA -0.232 54.234 54.840 -0.623 0.000 0.816 104 L CB 1.178 42.438 42.059 -1.332 0.000 1.197 104 L HN 0.703 nan 8.230 nan 0.000 0.427 105 S N 1.550 117.113 115.700 -0.229 0.000 2.651 105 S HA 0.897 5.367 4.470 -0.000 0.000 0.291 105 S C 0.568 175.264 174.600 0.160 0.000 1.141 105 S CA 0.260 58.447 58.200 -0.022 0.000 1.027 105 S CB 2.041 65.263 63.200 0.038 0.000 1.043 105 S HN 0.844 nan 8.310 nan 0.000 0.530 106 G N 0.898 109.896 108.800 0.330 0.000 3.758 106 G HA2 0.036 3.995 3.960 -0.000 0.000 0.206 106 G HA3 0.036 3.995 3.960 -0.000 0.000 0.206 106 G C 0.043 175.163 174.900 0.367 0.000 0.946 106 G CA -0.514 44.910 45.100 0.541 0.000 0.885 106 G HN 0.771 nan 8.290 nan 0.000 0.392 107 H N 0.573 119.809 119.070 0.277 0.000 2.822 107 H HA 0.305 4.861 4.556 -0.000 0.000 0.373 107 H C 0.646 176.047 175.328 0.121 0.000 1.223 107 H CA 0.460 56.615 56.048 0.178 0.000 1.436 107 H CB 1.010 30.858 29.762 0.142 0.000 1.439 107 H HN 0.093 nan 8.280 nan 0.000 0.618 108 R N 0.344 120.971 120.500 0.212 0.000 2.507 108 R HA 0.215 4.555 4.340 -0.000 0.000 0.298 108 R C -0.558 175.807 176.300 0.108 0.000 0.999 108 R CA 0.045 56.224 56.100 0.131 0.000 1.082 108 R CB 0.598 30.953 30.300 0.090 0.000 1.246 108 R HN 0.361 nan 8.270 nan 0.000 0.553 109 S N -0.274 115.499 115.700 0.121 0.000 2.614 109 S HA 0.202 4.672 4.470 -0.000 0.000 0.280 109 S C -2.859 171.759 174.600 0.030 0.000 1.111 109 S CA -1.030 57.212 58.200 0.069 0.000 0.847 109 S CB 1.612 64.855 63.200 0.071 0.000 1.079 109 S HN -0.129 nan 8.310 nan 0.000 0.452 110 P HA -0.054 nan 4.420 nan 0.000 0.267 110 P C -0.764 176.473 177.300 -0.106 0.000 1.158 110 P CA 0.214 63.270 63.100 -0.072 0.000 0.756 110 P CB 0.137 31.802 31.700 -0.058 0.000 0.766 111 V N 3.593 123.403 119.914 -0.174 0.000 2.644 111 V HA 0.169 4.288 4.120 -0.000 0.000 0.295 111 V C 1.400 177.416 176.094 -0.130 0.000 1.053 111 V CA 0.409 62.569 62.300 -0.232 0.000 0.987 111 V CB 1.102 32.730 31.823 -0.326 0.000 1.006 111 V HN 0.604 nan 8.190 nan 0.000 0.472 112 T N 2.720 117.215 114.554 -0.099 0.000 3.056 112 T HA 0.249 4.598 4.350 -0.000 0.000 0.243 112 T C 0.543 175.223 174.700 -0.034 0.000 0.995 112 T CA 0.142 62.215 62.100 -0.044 0.000 1.091 112 T CB 0.190 69.047 68.868 -0.019 0.000 0.990 112 T HN 0.410 nan 8.240 nan 0.000 0.464 113 R N 0.387 120.864 120.500 -0.038 0.000 2.707 113 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 113 R C -2.175 174.109 176.300 -0.027 0.000 1.011 113 R CA -0.529 55.558 56.100 -0.021 0.000 0.893 113 R CB 1.737 32.035 30.300 -0.004 0.000 1.233 113 R HN -0.019 nan 8.270 nan 0.000 0.464 114 V N 3.937 123.838 119.914 -0.022 0.000 2.735 114 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 114 V C -0.398 175.679 176.094 -0.029 0.000 1.061 114 V CA -0.703 61.573 62.300 -0.040 0.000 0.913 114 V CB 2.116 33.893 31.823 -0.077 0.000 1.005 114 V HN 0.651 nan 8.190 nan 0.000 0.428 115 I N 2.576 123.126 120.570 -0.033 0.000 2.752 115 I HA 0.472 4.641 4.170 -0.000 0.000 0.295 115 I C -1.467 174.716 176.117 0.110 0.000 1.219 115 I CA -0.385 60.949 61.300 0.056 0.000 1.030 115 I CB 2.786 40.816 38.000 0.049 0.000 1.259 115 I HN 0.476 nan 8.210 nan 0.000 0.423 116 F N 4.205 124.311 119.950 0.261 0.000 2.399 116 F HA 0.353 4.880 4.527 -0.000 0.000 0.334 116 F C 0.631 176.672 175.800 0.402 0.000 1.097 116 F CA -0.377 57.809 58.000 0.311 0.000 1.076 116 F CB 1.009 40.140 39.000 0.219 0.000 1.162 116 F HN 0.405 nan 8.300 nan 0.000 0.495 117 H N 4.605 123.999 119.070 0.540 0.000 2.652 117 H HA 0.155 4.710 4.556 -0.000 0.000 0.349 117 H C -1.888 173.426 175.328 -0.023 0.000 1.099 117 H CA -1.579 54.496 56.048 0.046 0.000 1.417 117 H CB 1.927 31.666 29.762 -0.038 0.000 1.457 117 H HN 0.341 nan 8.280 nan 0.000 0.568 118 P HA -0.039 nan 4.420 nan 0.000 0.229 118 P C 0.799 177.904 177.300 -0.325 0.000 1.160 118 P CA 0.435 63.277 63.100 -0.429 0.000 0.777 118 P CB 0.769 32.134 31.700 -0.558 0.000 0.814 119 V N -2.787 116.948 119.914 -0.299 0.000 3.161 119 V HA 0.192 4.312 4.120 -0.000 0.000 0.221 119 V C 0.835 176.910 176.094 -0.031 0.000 1.296 119 V CA 0.144 62.299 62.300 -0.243 0.000 1.306 119 V CB -0.408 31.067 31.823 -0.579 0.000 1.171 119 V HN -0.156 nan 8.190 nan 0.000 0.513 120 F N 1.534 121.703 119.950 0.365 0.000 2.403 120 F HA 0.201 4.728 4.527 -0.000 0.000 0.320 120 F C 1.441 177.349 175.800 0.180 0.000 1.176 120 F CA 0.310 58.390 58.000 0.133 0.000 1.206 120 F CB 0.594 39.526 39.000 -0.114 0.000 1.235 120 F HN 0.086 nan 8.300 nan 0.000 0.565 121 S N 0.638 116.493 115.700 0.258 0.000 3.122 121 S HA 0.355 4.825 4.470 -0.000 0.000 0.249 121 S C -0.451 173.982 174.600 -0.277 0.000 1.334 121 S CA -0.422 57.735 58.200 -0.072 0.000 1.251 121 S CB -0.850 62.219 63.200 -0.220 0.000 1.034 121 S HN 0.333 nan 8.310 nan 0.000 0.478 122 V N 2.621 122.684 119.914 0.248 0.000 2.962 122 V HA 0.727 4.846 4.120 -0.000 0.000 0.313 122 V C -0.381 176.086 176.094 0.622 0.000 1.099 122 V CA -0.853 61.620 62.300 0.289 0.000 0.971 122 V CB 2.180 34.098 31.823 0.157 0.000 1.028 122 V HN 0.782 nan 8.190 nan 0.000 0.430 123 M N 4.688 124.613 119.600 0.541 0.000 2.550 123 M HA 0.775 5.255 4.480 -0.000 0.000 0.292 123 M C -2.311 174.237 176.300 0.414 0.000 1.221 123 M CA -0.436 55.136 55.300 0.453 0.000 0.873 123 M CB 2.101 34.796 32.600 0.158 0.000 1.727 123 M HN 0.355 nan 8.290 nan 0.000 0.459 124 V N 2.372 122.490 119.914 0.339 0.000 2.715 124 V HA 0.781 4.901 4.120 -0.000 0.000 0.310 124 V C -0.290 175.929 176.094 0.209 0.000 1.054 124 V CA -0.418 62.056 62.300 0.291 0.000 0.928 124 V CB 2.072 34.021 31.823 0.210 0.000 1.007 124 V HN 1.016 nan 8.190 nan 0.000 0.437 125 S N 2.299 118.164 115.700 0.275 0.000 2.536 125 S HA 0.935 5.405 4.470 -0.000 0.000 0.287 125 S C -0.623 174.098 174.600 0.201 0.000 1.101 125 S CA -0.419 57.913 58.200 0.219 0.000 0.950 125 S CB 2.040 65.438 63.200 0.330 0.000 1.056 125 S HN 1.328 nan 8.310 nan 0.000 0.481 126 A N 1.309 124.172 122.820 0.071 0.000 2.354 126 A HA 0.961 5.281 4.320 -0.000 0.000 0.321 126 A C -0.041 177.542 177.584 -0.002 0.000 1.125 126 A CA -0.698 51.391 52.037 0.086 0.000 0.799 126 A CB 1.697 20.721 19.000 0.041 0.000 1.293 126 A HN 1.538 nan 8.150 nan 0.000 0.452 127 S N -0.643 115.106 115.700 0.082 0.000 2.656 127 S HA 0.363 4.832 4.470 -0.000 0.000 0.273 127 S C -0.442 174.205 174.600 0.079 0.000 1.168 127 S CA -0.403 57.820 58.200 0.038 0.000 0.817 127 S CB 1.053 64.351 63.200 0.164 0.000 1.146 127 S HN 0.629 nan 8.310 nan 0.000 0.475 128 E N 1.003 121.238 120.200 0.060 0.000 2.357 128 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 128 E C -0.169 176.483 176.600 0.087 0.000 1.177 128 E CA 0.031 56.468 56.400 0.061 0.000 0.998 128 E CB -0.095 29.632 29.700 0.045 0.000 1.106 128 E HN 0.432 nan 8.360 nan 0.000 0.470 129 D N 1.462 121.939 120.400 0.129 0.000 2.137 129 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 129 D C 0.485 176.848 176.300 0.106 0.000 0.970 129 D CA 0.641 54.727 54.000 0.142 0.000 0.837 129 D CB 0.238 41.165 40.800 0.212 0.000 0.981 129 D HN 0.168 nan 8.370 nan 0.000 0.475 130 A N 0.606 123.494 122.820 0.113 0.000 2.444 130 A HA 0.554 4.874 4.320 -0.000 0.000 0.332 130 A C -0.412 177.271 177.584 0.165 0.000 1.430 130 A CA -0.346 51.771 52.037 0.134 0.000 0.975 130 A CB 0.190 19.266 19.000 0.127 0.000 1.147 130 A HN 0.031 nan 8.150 nan 0.000 0.524 131 T N 1.254 115.901 114.554 0.156 0.000 2.893 131 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 131 T C -0.409 174.358 174.700 0.112 0.000 1.027 131 T CA -0.337 61.825 62.100 0.103 0.000 0.988 131 T CB 1.393 70.269 68.868 0.014 0.000 1.043 131 T HN 0.327 nan 8.240 nan 0.000 0.461 132 I N 2.233 122.800 120.570 -0.005 0.000 2.331 132 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 132 I C 0.257 176.308 176.117 -0.110 0.000 0.998 132 I CA -0.401 60.871 61.300 -0.045 0.000 1.267 132 I CB 1.020 38.874 38.000 -0.244 0.000 1.386 132 I HN 0.355 nan 8.210 nan 0.000 0.476 133 K N 5.039 125.432 120.400 -0.012 0.000 2.259 133 K HA 0.726 5.046 4.320 -0.000 0.000 0.249 133 K C -1.354 175.125 176.600 -0.202 0.000 0.942 133 K CA -0.854 55.310 56.287 -0.204 0.000 0.816 133 K CB 2.706 35.019 32.500 -0.312 0.000 1.155 133 K HN 0.227 nan 8.250 nan 0.000 0.428 134 V N 2.700 122.339 119.914 -0.458 0.000 2.409 134 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 134 V C -1.303 174.450 176.094 -0.568 0.000 1.020 134 V CA -0.899 61.226 62.300 -0.291 0.000 0.848 134 V CB 0.461 32.215 31.823 -0.116 0.000 0.990 134 V HN 0.658 nan 8.190 nan 0.000 0.430 135 W N 1.212 122.505 121.300 -0.011 0.000 2.606 135 W HA 0.537 5.197 4.660 -0.000 0.000 0.332 135 W C 0.317 176.822 176.519 -0.023 0.000 1.052 135 W CA -1.529 55.770 57.345 -0.077 0.000 1.223 135 W CB 0.080 29.463 29.460 -0.129 0.000 1.383 135 W HN 0.626 nan 8.180 nan 0.000 0.524 136 D N 1.587 122.033 120.400 0.077 0.000 6.372 136 D HA -0.292 4.347 4.640 -0.000 0.000 0.176 136 D C 0.849 177.092 176.300 -0.095 0.000 1.233 136 D CA 1.125 55.092 54.000 -0.056 0.000 0.829 136 D CB -0.259 40.466 40.800 -0.124 0.000 1.370 136 D HN 0.505 nan 8.370 nan 0.000 0.761 137 Y N -0.026 120.250 120.300 -0.041 0.000 2.457 137 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 137 Y C 1.969 177.752 175.900 -0.195 0.000 1.125 137 Y CA 0.529 58.540 58.100 -0.149 0.000 1.254 137 Y CB -0.328 38.067 38.460 -0.109 0.000 1.012 137 Y HN 0.265 nan 8.280 nan 0.000 0.555 138 E N 0.443 120.419 120.200 -0.374 0.000 2.152 138 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 138 E C 1.149 177.809 176.600 0.100 0.000 0.983 138 E CA 1.884 58.202 56.400 -0.137 0.000 0.818 138 E CB 0.146 29.717 29.700 -0.215 0.000 0.758 138 E HN 0.582 nan 8.360 nan 0.000 0.467 139 T N -2.005 112.472 114.554 -0.128 0.000 2.989 139 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 139 T C 0.328 174.634 174.700 -0.658 0.000 0.981 139 T CA 0.214 62.219 62.100 -0.158 0.000 0.980 139 T CB 1.222 70.035 68.868 -0.090 0.000 1.133 139 T HN 0.263 nan 8.240 nan 0.000 0.489 140 G N 2.573 111.000 108.800 -0.622 0.000 3.038 140 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.241 140 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.241 140 G C -1.314 173.469 174.900 -0.195 0.000 0.968 140 G CA -0.513 44.286 45.100 -0.502 0.000 0.949 140 G HN 0.481 nan 8.290 nan 0.000 0.394 141 D N 0.571 120.946 120.400 -0.041 0.000 2.990 141 D HA 0.389 5.028 4.640 -0.000 0.000 0.227 141 D C 0.600 176.861 176.300 -0.064 0.000 1.249 141 D CA -0.833 53.154 54.000 -0.021 0.000 0.891 141 D CB 0.704 41.483 40.800 -0.036 0.000 1.647 141 D HN 0.138 nan 8.370 nan 0.000 0.530 142 F N 1.665 121.504 119.950 -0.186 0.000 2.667 142 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 142 F C 1.893 177.386 175.800 -0.511 0.000 1.185 142 F CA 0.736 58.431 58.000 -0.509 0.000 1.479 142 F CB -0.560 38.214 39.000 -0.377 0.000 1.116 142 F HN 0.452 nan 8.300 nan 0.000 0.606 143 E N 0.015 120.097 120.200 -0.196 0.000 3.044 143 E HA -0.359 3.991 4.350 -0.000 0.000 0.196 143 E C 1.070 177.508 176.600 -0.271 0.000 0.925 143 E CA 2.020 58.289 56.400 -0.218 0.000 1.720 143 E CB -0.393 29.178 29.700 -0.214 0.000 1.674 143 E HN 0.413 nan 8.360 nan 0.000 0.402 144 R N -0.633 119.657 120.500 -0.350 0.000 2.799 144 R HA 0.420 4.760 4.340 -0.000 0.000 0.270 144 R C -1.148 174.902 176.300 -0.417 0.000 1.010 144 R CA -0.278 55.580 56.100 -0.404 0.000 0.916 144 R CB 2.348 32.371 30.300 -0.460 0.000 1.228 144 R HN 0.050 nan 8.270 nan 0.000 0.469 145 T N 1.959 116.264 114.554 -0.415 0.000 2.863 145 T HA 0.464 4.813 4.350 -0.000 0.000 0.285 145 T C -0.505 174.014 174.700 -0.302 0.000 1.009 145 T CA -0.730 61.171 62.100 -0.333 0.000 0.989 145 T CB 1.236 69.956 68.868 -0.247 0.000 1.004 145 T HN 0.185 nan 8.240 nan 0.000 0.455 146 L N 3.000 124.086 121.223 -0.228 0.000 2.295 146 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 146 L C 0.174 177.055 176.870 0.017 0.000 1.018 146 L CA -0.685 54.064 54.840 -0.151 0.000 0.841 146 L CB 1.090 42.700 42.059 -0.749 0.000 1.218 146 L HN 0.452 nan 8.230 nan 0.000 0.424 147 K N 1.253 121.843 120.400 0.317 0.000 2.118 147 K HA 0.716 5.036 4.320 -0.000 0.000 0.254 147 K C 0.618 177.434 176.600 0.358 0.000 0.961 147 K CA -0.064 56.387 56.287 0.272 0.000 0.876 147 K CB 2.012 34.635 32.500 0.205 0.000 1.077 147 K HN 0.714 nan 8.250 nan 0.000 0.440 148 G N 0.957 109.899 108.800 0.236 0.000 2.870 148 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.216 148 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.216 148 G C -0.525 174.395 174.900 0.033 0.000 0.973 148 G CA -0.565 44.593 45.100 0.096 0.000 0.807 148 G HN 0.530 nan 8.290 nan 0.000 0.573 149 H N 0.499 119.671 119.070 0.170 0.000 2.482 149 H HA 0.534 5.089 4.556 -0.000 0.000 0.344 149 H C 1.284 176.659 175.328 0.078 0.000 1.151 149 H CA 0.735 56.851 56.048 0.114 0.000 1.300 149 H CB 1.877 31.722 29.762 0.138 0.000 1.494 149 H HN 0.028 nan 8.280 nan 0.000 0.542 150 T N 0.903 115.589 114.554 0.220 0.000 2.770 150 T HA -0.089 4.261 4.350 -0.000 0.000 0.258 150 T C 0.827 175.584 174.700 0.095 0.000 1.039 150 T CA 1.223 63.397 62.100 0.123 0.000 1.143 150 T CB 0.177 69.101 68.868 0.094 0.000 0.866 150 T HN 0.507 nan 8.240 nan 0.000 0.428 151 D N -0.596 119.846 120.400 0.070 0.000 2.482 151 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 151 D C 0.081 176.397 176.300 0.026 0.000 1.073 151 D CA 0.322 54.343 54.000 0.037 0.000 0.892 151 D CB 0.944 41.753 40.800 0.015 0.000 1.202 151 D HN 0.125 nan 8.370 nan 0.000 0.496 152 S N -0.809 114.885 115.700 -0.009 0.000 2.580 152 S HA 0.351 4.821 4.470 -0.000 0.000 0.281 152 S C -1.739 172.817 174.600 -0.073 0.000 1.129 152 S CA -0.646 57.550 58.200 -0.006 0.000 0.862 152 S CB 1.354 64.558 63.200 0.006 0.000 1.090 152 S HN -0.171 nan 8.310 nan 0.000 0.451 153 V N 3.954 123.852 119.914 -0.026 0.000 2.328 153 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 153 V C 0.560 176.641 176.094 -0.021 0.000 1.021 153 V CA -0.311 61.955 62.300 -0.056 0.000 0.838 153 V CB 1.179 33.028 31.823 0.044 0.000 0.999 153 V HN 0.931 nan 8.190 nan 0.000 0.447 154 Q N 1.763 121.542 119.800 -0.034 0.000 2.349 154 Q HA 0.191 4.531 4.340 -0.000 0.000 0.209 154 Q C 0.221 176.226 176.000 0.008 0.000 0.920 154 Q CA 0.664 56.468 55.803 0.001 0.000 0.901 154 Q CB 0.612 29.364 28.738 0.024 0.000 1.021 154 Q HN 0.891 nan 8.270 nan 0.000 0.519 155 D N -1.534 118.872 120.400 0.010 0.000 2.570 155 D HA 0.550 5.190 4.640 -0.000 0.000 0.244 155 D C -1.442 174.873 176.300 0.026 0.000 1.178 155 D CA -0.545 53.467 54.000 0.019 0.000 0.881 155 D CB 1.677 42.494 40.800 0.028 0.000 1.453 155 D HN -0.073 nan 8.370 nan 0.000 0.447 156 I N 0.380 120.957 120.570 0.012 0.000 2.894 156 I HA 0.536 4.706 4.170 -0.000 0.000 0.302 156 I C -1.147 174.951 176.117 -0.033 0.000 1.188 156 I CA -0.733 60.555 61.300 -0.021 0.000 1.014 156 I CB 2.285 40.236 38.000 -0.081 0.000 1.242 156 I HN 0.256 nan 8.210 nan 0.000 0.430 157 S N 4.201 119.863 115.700 -0.064 0.000 2.605 157 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 157 S C -1.338 173.254 174.600 -0.014 0.000 1.166 157 S CA -0.501 57.691 58.200 -0.013 0.000 0.975 157 S CB 0.588 63.830 63.200 0.070 0.000 1.111 157 S HN 0.394 nan 8.310 nan 0.000 0.465 158 F N 3.647 123.638 119.950 0.069 0.000 2.375 158 F HA 0.328 4.855 4.527 -0.000 0.000 0.333 158 F C 1.268 177.087 175.800 0.032 0.000 1.104 158 F CA -0.388 57.624 58.000 0.020 0.000 1.149 158 F CB 0.835 39.782 39.000 -0.090 0.000 1.190 158 F HN 0.732 nan 8.300 nan 0.000 0.533 159 D N 1.274 121.843 120.400 0.282 0.000 2.414 159 D HA -0.044 4.596 4.640 -0.000 0.000 0.251 159 D C 1.023 177.398 176.300 0.126 0.000 1.252 159 D CA -0.083 54.026 54.000 0.182 0.000 0.999 159 D CB 0.216 41.112 40.800 0.160 0.000 1.093 159 D HN 0.694 nan 8.370 nan 0.000 0.515 160 H N -0.201 118.880 119.070 0.018 0.000 2.352 160 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 160 H C 1.482 176.750 175.328 -0.100 0.000 1.097 160 H CA 1.823 57.852 56.048 -0.033 0.000 1.311 160 H CB 0.352 30.100 29.762 -0.023 0.000 1.377 160 H HN 0.395 nan 8.280 nan 0.000 0.504 161 S N -0.862 114.808 115.700 -0.050 0.000 2.522 161 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 161 S C 1.448 175.888 174.600 -0.266 0.000 0.986 161 S CA 0.592 58.712 58.200 -0.134 0.000 0.929 161 S CB 0.331 63.528 63.200 -0.004 0.000 0.769 161 S HN 0.742 nan 8.310 nan 0.000 0.529 162 G N 1.389 109.982 108.800 -0.346 0.000 2.198 162 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 162 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 162 G C 0.490 175.273 174.900 -0.194 0.000 1.042 162 G CA 0.660 45.360 45.100 -0.667 0.000 0.791 162 G HN 0.483 nan 8.290 nan 0.000 0.502 163 K N -1.335 119.086 120.400 0.035 0.000 2.425 163 K HA 0.490 4.809 4.320 -0.000 0.000 0.201 163 K C 0.723 177.520 176.600 0.328 0.000 1.128 163 K CA 0.197 56.614 56.287 0.217 0.000 1.000 163 K CB 0.535 33.133 32.500 0.163 0.000 0.961 163 K HN 0.390 nan 8.250 nan 0.000 0.555 164 L N 1.523 122.931 121.223 0.309 0.000 2.365 164 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 164 L C -1.484 175.660 176.870 0.456 0.000 1.000 164 L CA -1.201 53.856 54.840 0.360 0.000 0.819 164 L CB 1.916 44.116 42.059 0.236 0.000 1.284 164 L HN -0.112 nan 8.230 nan 0.000 0.418 165 L N 2.957 124.474 121.223 0.489 0.000 2.381 165 L HA 0.827 5.166 4.340 -0.000 0.000 0.274 165 L C -0.444 176.643 176.870 0.362 0.000 0.988 165 L CA -0.210 54.844 54.840 0.357 0.000 0.824 165 L CB 1.665 43.941 42.059 0.362 0.000 1.263 165 L HN 0.645 nan 8.230 nan 0.000 0.410 166 A N 3.340 126.292 122.820 0.220 0.000 2.306 166 A HA 0.834 5.153 4.320 -0.000 0.000 0.314 166 A C -0.202 177.516 177.584 0.223 0.000 1.164 166 A CA 0.132 52.300 52.037 0.219 0.000 0.822 166 A CB 0.872 19.948 19.000 0.126 0.000 1.130 166 A HN 0.934 nan 8.150 nan 0.000 0.496 167 S N 0.161 116.050 115.700 0.314 0.000 2.709 167 S HA 0.763 5.233 4.470 -0.000 0.000 0.302 167 S C -0.727 174.008 174.600 0.225 0.000 1.127 167 S CA -0.657 57.730 58.200 0.310 0.000 0.905 167 S CB 1.497 65.028 63.200 0.552 0.000 1.151 167 S HN 1.120 nan 8.310 nan 0.000 0.510 168 C N 1.514 120.874 119.300 0.100 0.000 2.698 168 C HA 0.960 5.420 4.460 -0.000 0.000 0.309 168 C C -0.212 174.641 174.990 -0.229 0.000 1.186 168 C CA 0.165 59.161 59.018 -0.036 0.000 1.474 168 C CB 1.332 29.067 27.740 -0.009 0.000 2.020 168 C HN 1.232 nan 8.230 nan 0.000 0.474 169 S N 1.627 117.172 115.700 -0.259 0.000 2.671 169 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 169 S C -0.051 174.468 174.600 -0.134 0.000 1.165 169 S CA 0.196 58.209 58.200 -0.311 0.000 0.822 169 S CB 1.370 64.176 63.200 -0.657 0.000 1.150 169 S HN 1.369 nan 8.310 nan 0.000 0.479 170 A N 0.133 122.893 122.820 -0.099 0.000 2.302 170 A HA 0.232 4.552 4.320 -0.000 0.000 0.219 170 A C 0.875 178.419 177.584 -0.067 0.000 1.243 170 A CA 0.425 52.420 52.037 -0.071 0.000 0.856 170 A CB -0.953 18.019 19.000 -0.048 0.000 0.893 170 A HN 0.746 nan 8.150 nan 0.000 0.491 171 D N -0.270 120.102 120.400 -0.046 0.000 2.178 171 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 171 D C 0.976 177.287 176.300 0.018 0.000 0.974 171 D CA 1.320 55.328 54.000 0.013 0.000 0.841 171 D CB -0.276 40.571 40.800 0.079 0.000 0.953 171 D HN 0.467 nan 8.370 nan 0.000 0.478 172 M N -1.621 117.981 119.600 0.003 0.000 3.042 172 M HA -0.150 4.329 4.480 -0.000 0.000 0.223 172 M C -0.482 175.850 176.300 0.053 0.000 0.549 172 M CA 0.290 55.625 55.300 0.058 0.000 0.846 172 M CB -1.961 30.695 32.600 0.095 0.000 3.013 172 M HN -0.138 nan 8.290 nan 0.000 0.338 173 T N 0.886 115.434 114.554 -0.010 0.000 2.944 173 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 173 T C 0.102 174.747 174.700 -0.091 0.000 1.010 173 T CA -0.343 61.691 62.100 -0.110 0.000 1.025 173 T CB 1.835 70.713 68.868 0.017 0.000 1.079 173 T HN 0.237 nan 8.240 nan 0.000 0.516 174 I N 2.351 122.776 120.570 -0.241 0.000 2.563 174 I HA 0.252 4.421 4.170 -0.000 0.000 0.276 174 I C 0.000 176.008 176.117 -0.181 0.000 1.074 174 I CA -0.699 60.487 61.300 -0.190 0.000 1.124 174 I CB 0.928 38.667 38.000 -0.434 0.000 1.225 174 I HN 0.319 nan 8.210 nan 0.000 0.482 175 K N 5.809 126.177 120.400 -0.053 0.000 2.270 175 K HA 0.441 4.761 4.320 -0.000 0.000 0.276 175 K C -0.616 175.843 176.600 -0.233 0.000 1.023 175 K CA -0.443 55.652 56.287 -0.320 0.000 0.955 175 K CB 1.870 33.960 32.500 -0.684 0.000 0.975 175 K HN 0.468 nan 8.250 nan 0.000 0.471 176 L N 3.991 125.012 121.223 -0.337 0.000 2.287 176 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 176 L C -1.454 175.298 176.870 -0.197 0.000 1.022 176 L CA -0.711 54.057 54.840 -0.120 0.000 0.814 176 L CB 0.581 42.592 42.059 -0.082 0.000 1.217 176 L HN 0.627 nan 8.230 nan 0.000 0.420 177 W N 3.507 124.856 121.300 0.082 0.000 2.627 177 W HA 0.355 5.015 4.660 -0.000 0.000 0.339 177 W C 0.008 176.647 176.519 0.199 0.000 1.058 177 W CA -0.556 56.860 57.345 0.118 0.000 1.223 177 W CB 1.038 30.591 29.460 0.155 0.000 1.389 177 W HN 0.399 nan 8.180 nan 0.000 0.541 178 D N 1.521 122.165 120.400 0.407 0.000 2.232 178 D HA 0.120 4.760 4.640 -0.000 0.000 0.242 178 D C -0.656 175.885 176.300 0.401 0.000 1.093 178 D CA -0.402 53.803 54.000 0.343 0.000 0.845 178 D CB 0.919 41.841 40.800 0.204 0.000 1.124 178 D HN 0.344 nan 8.370 nan 0.000 0.467 179 F N 2.353 122.471 119.950 0.280 0.000 2.660 179 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 179 F C 2.266 178.181 175.800 0.193 0.000 1.132 179 F CA -0.194 57.965 58.000 0.265 0.000 1.372 179 F CB 0.202 39.405 39.000 0.339 0.000 1.003 179 F HN 0.474 nan 8.300 nan 0.000 0.524 180 Q N -0.203 119.759 119.800 0.271 0.000 2.368 180 Q HA -0.075 4.265 4.340 -0.000 0.000 0.210 180 Q C 1.921 177.981 176.000 0.099 0.000 0.982 180 Q CA 1.385 57.288 55.803 0.167 0.000 0.884 180 Q CB -0.044 28.774 28.738 0.134 0.000 0.933 180 Q HN 0.671 nan 8.270 nan 0.000 0.460 181 G N -1.587 107.252 108.800 0.066 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 0.318 175.213 174.900 -0.008 0.000 1.093 181 G CA 0.067 45.111 45.100 -0.093 0.000 0.852 181 G HN 0.298 nan 8.290 nan 0.000 0.453 182 F N 1.702 121.620 119.950 -0.053 0.000 2.444 182 F HA 0.476 5.003 4.527 -0.000 0.000 0.263 182 F C 0.717 176.593 175.800 0.128 0.000 0.912 182 F CA 0.467 58.464 58.000 -0.004 0.000 1.122 182 F CB -0.454 38.538 39.000 -0.013 0.000 1.246 182 F HN 0.024 nan 8.300 nan 0.000 0.752 183 E N 1.200 121.491 120.200 0.151 0.000 2.415 183 E HA -0.008 4.342 4.350 -0.000 0.000 0.262 183 E C -0.066 176.513 176.600 -0.035 0.000 1.038 183 E CA -0.072 56.263 56.400 -0.109 0.000 0.921 183 E CB 0.846 30.468 29.700 -0.131 0.000 0.950 183 E HN 0.251 nan 8.360 nan 0.000 0.438 184 C N 3.328 122.452 119.300 -0.294 0.000 2.652 184 C HA 0.168 4.627 4.460 -0.000 0.000 0.412 184 C C 1.795 176.586 174.990 -0.331 0.000 1.294 184 C CA -0.304 58.368 59.018 -0.577 0.000 2.127 184 C CB -0.778 26.385 27.740 -0.961 0.000 2.691 184 C HN 0.744 nan 8.230 nan 0.000 0.615 185 I N 1.653 122.046 120.570 -0.294 0.000 3.132 185 I HA 0.250 4.420 4.170 -0.000 0.000 0.255 185 I C 1.223 177.235 176.117 -0.175 0.000 1.118 185 I CA 0.277 61.480 61.300 -0.163 0.000 1.463 185 I CB -0.171 37.781 38.000 -0.080 0.000 1.356 185 I HN 0.599 nan 8.210 nan 0.000 0.463 186 R N -0.445 119.930 120.500 -0.209 0.000 2.837 186 R HA 0.523 4.863 4.340 -0.000 0.000 0.271 186 R C -1.135 175.019 176.300 -0.243 0.000 0.993 186 R CA -0.318 55.680 56.100 -0.171 0.000 0.931 186 R CB 2.586 32.817 30.300 -0.115 0.000 1.206 186 R HN -0.132 nan 8.270 nan 0.000 0.474 187 T N 2.459 116.900 114.554 -0.189 0.000 2.848 187 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 187 T C -0.920 173.634 174.700 -0.244 0.000 0.995 187 T CA -0.585 61.359 62.100 -0.260 0.000 0.970 187 T CB 0.922 69.658 68.868 -0.221 0.000 0.976 187 T HN 0.338 nan 8.240 nan 0.000 0.441 188 M N 4.489 123.840 119.600 -0.414 0.000 2.181 188 M HA 0.435 4.915 4.480 -0.000 0.000 0.323 188 M C -0.640 175.395 176.300 -0.443 0.000 1.004 188 M CA -0.756 54.313 55.300 -0.385 0.000 0.941 188 M CB 1.408 33.609 32.600 -0.666 0.000 1.579 188 M HN 0.474 nan 8.290 nan 0.000 0.427 189 H N 1.422 120.536 119.070 0.074 0.000 2.466 189 H HA 0.617 5.173 4.556 -0.000 0.000 0.338 189 H C 0.265 175.804 175.328 0.353 0.000 1.091 189 H CA -0.110 56.032 56.048 0.157 0.000 1.207 189 H CB 2.045 31.869 29.762 0.102 0.000 1.466 189 H HN 1.005 nan 8.280 nan 0.000 0.493 190 G N 2.122 111.180 108.800 0.430 0.000 4.259 190 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.193 190 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.193 190 G C -0.178 174.795 174.900 0.121 0.000 1.373 190 G CA -0.362 44.893 45.100 0.258 0.000 1.011 190 G HN 0.535 nan 8.290 nan 0.000 0.408 191 H N 1.970 121.214 119.070 0.290 0.000 3.092 191 H HA 0.054 4.610 4.556 -0.000 0.000 0.332 191 H C 0.181 175.589 175.328 0.134 0.000 1.029 191 H CA 1.054 57.214 56.048 0.187 0.000 1.376 191 H CB 1.055 30.932 29.762 0.191 0.000 1.329 191 H HN 0.344 nan 8.280 nan 0.000 0.598 192 D N 1.126 121.666 120.400 0.235 0.000 2.349 192 D HA 0.014 4.654 4.640 -0.000 0.000 0.214 192 D C 0.599 176.996 176.300 0.161 0.000 1.063 192 D CA 0.618 54.712 54.000 0.156 0.000 0.847 192 D CB 0.714 41.584 40.800 0.116 0.000 0.933 192 D HN 0.562 nan 8.370 nan 0.000 0.513 193 H N -0.451 118.642 119.070 0.038 0.000 2.928 193 H HA 0.115 4.671 4.556 -0.000 0.000 0.285 193 H C -0.278 175.005 175.328 -0.074 0.000 1.438 193 H CA -0.744 55.271 56.048 -0.056 0.000 1.176 193 H CB 0.915 30.587 29.762 -0.149 0.000 1.864 193 H HN -0.296 nan 8.280 nan 0.000 0.567 194 N N 0.764 119.402 118.700 -0.103 0.000 2.073 194 N HA -0.103 4.637 4.740 -0.000 0.000 0.276 194 N C -0.962 174.538 175.510 -0.015 0.000 1.253 194 N CA 0.809 53.837 53.050 -0.037 0.000 0.815 194 N CB 0.347 38.847 38.487 0.021 0.000 1.051 194 N HN 0.306 nan 8.380 nan 0.000 0.477 195 V N 2.889 122.786 119.914 -0.028 0.000 2.313 195 V HA 0.166 4.286 4.120 -0.000 0.000 0.278 195 V C 0.995 177.095 176.094 0.009 0.000 1.017 195 V CA -0.526 61.726 62.300 -0.080 0.000 0.823 195 V CB 0.916 32.686 31.823 -0.089 0.000 1.010 195 V HN 0.768 nan 8.190 nan 0.000 0.443 196 S N 1.538 117.286 115.700 0.079 0.000 2.554 196 S HA 0.367 4.836 4.470 -0.000 0.000 0.226 196 S C 0.426 175.059 174.600 0.057 0.000 0.980 196 S CA 0.081 58.352 58.200 0.119 0.000 0.939 196 S CB 0.332 63.685 63.200 0.255 0.000 0.832 196 S HN 0.830 nan 8.310 nan 0.000 0.486 197 S N -0.285 115.437 115.700 0.036 0.000 2.558 197 S HA 0.637 5.107 4.470 -0.000 0.000 0.277 197 S C -1.674 172.959 174.600 0.054 0.000 1.143 197 S CA -0.406 57.817 58.200 0.039 0.000 0.865 197 S CB 1.568 64.789 63.200 0.035 0.000 1.102 197 S HN 0.599 nan 8.310 nan 0.000 0.454 198 V N 2.869 122.822 119.914 0.065 0.000 3.114 198 V HA 0.993 5.113 4.120 -0.000 0.000 0.308 198 V C -1.274 174.879 176.094 0.098 0.000 1.168 198 V CA 0.349 62.702 62.300 0.088 0.000 1.015 198 V CB 2.244 34.108 31.823 0.069 0.000 1.050 198 V HN 1.624 nan 8.190 nan 0.000 0.433 199 S N 4.747 120.520 115.700 0.122 0.000 2.535 199 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 199 S C -1.203 173.484 174.600 0.145 0.000 1.149 199 S CA -0.709 57.566 58.200 0.126 0.000 0.888 199 S CB 1.288 64.565 63.200 0.129 0.000 1.110 199 S HN 0.711 nan 8.310 nan 0.000 0.463 200 I N 3.241 123.895 120.570 0.141 0.000 2.396 200 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 200 I C 0.630 176.832 176.117 0.142 0.000 0.999 200 I CA -0.619 60.771 61.300 0.150 0.000 1.310 200 I CB 1.115 39.205 38.000 0.150 0.000 1.404 200 I HN 0.524 nan 8.210 nan 0.000 0.496 201 M N 6.509 126.197 119.600 0.147 0.000 2.227 201 M HA 0.239 4.718 4.480 -0.000 0.000 0.316 201 M C -1.488 174.867 176.300 0.092 0.000 1.144 201 M CA -1.378 53.994 55.300 0.121 0.000 1.121 201 M CB 0.163 32.852 32.600 0.147 0.000 1.440 201 M HN 0.251 nan 8.290 nan 0.000 0.473 202 P HA -0.163 nan 4.420 nan 0.000 0.211 202 P C -0.355 176.944 177.300 -0.001 0.000 1.181 202 P CA 1.418 64.520 63.100 0.003 0.000 0.929 202 P CB -0.329 31.348 31.700 -0.039 0.000 0.789 203 N N 0.063 118.769 118.700 0.009 0.000 2.400 203 N HA 0.157 4.896 4.740 -0.000 0.000 0.278 203 N C 0.656 176.187 175.510 0.035 0.000 1.247 203 N CA 0.106 53.163 53.050 0.011 0.000 0.970 203 N CB -0.665 37.832 38.487 0.017 0.000 1.312 203 N HN 0.010 nan 8.380 nan 0.000 0.488 204 G N 1.535 110.355 108.800 0.033 0.000 3.022 204 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.246 204 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.246 204 G C -0.220 174.686 174.900 0.010 0.000 0.859 204 G CA -0.328 44.803 45.100 0.050 0.000 1.941 204 G HN 0.676 nan 8.290 nan 0.000 0.589 205 D N -1.038 119.342 120.400 -0.035 0.000 2.500 205 D HA 0.131 4.770 4.640 -0.000 0.000 0.217 205 D C 0.274 176.286 176.300 -0.480 0.000 1.159 205 D CA 0.102 53.973 54.000 -0.215 0.000 0.828 205 D CB 0.714 41.375 40.800 -0.233 0.000 1.039 205 D HN 0.360 nan 8.370 nan 0.000 0.512 206 H N -0.370 118.759 119.070 0.098 0.000 3.012 206 H HA 0.487 5.042 4.556 -0.000 0.000 0.367 206 H C -0.594 174.834 175.328 0.167 0.000 1.211 206 H CA -0.453 55.677 56.048 0.136 0.000 1.139 206 H CB 2.102 31.936 29.762 0.121 0.000 1.838 206 H HN -0.176 nan 8.280 nan 0.000 0.550 207 I N 1.485 122.288 120.570 0.388 0.000 2.646 207 I HA 0.371 4.541 4.170 -0.000 0.000 0.299 207 I C -0.318 176.057 176.117 0.431 0.000 1.036 207 I CA -0.979 60.525 61.300 0.339 0.000 1.074 207 I CB 2.334 40.489 38.000 0.259 0.000 1.258 207 I HN 0.093 nan 8.210 nan 0.000 0.430 208 V N 3.528 123.634 119.914 0.321 0.000 2.628 208 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 208 V C -0.242 176.036 176.094 0.307 0.000 1.045 208 V CA -0.468 62.017 62.300 0.308 0.000 0.905 208 V CB 1.778 33.697 31.823 0.160 0.000 0.997 208 V HN 0.889 nan 8.190 nan 0.000 0.436 209 S N 1.985 117.915 115.700 0.384 0.000 2.661 209 S HA 0.999 5.469 4.470 -0.000 0.000 0.285 209 S C -0.632 174.092 174.600 0.206 0.000 1.138 209 S CA -0.438 57.951 58.200 0.315 0.000 0.855 209 S CB 2.322 65.830 63.200 0.514 0.000 1.136 209 S HN 1.569 nan 8.310 nan 0.000 0.484 210 A N 0.292 123.141 122.820 0.049 0.000 2.539 210 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 210 A C -0.541 176.988 177.584 -0.092 0.000 1.073 210 A CA -0.670 51.371 52.037 0.006 0.000 0.700 210 A CB 1.722 20.743 19.000 0.035 0.000 1.296 210 A HN 1.125 nan 8.150 nan 0.000 0.405 211 S N -0.691 114.986 115.700 -0.038 0.000 2.618 211 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 211 S C 0.627 175.231 174.600 0.006 0.000 1.138 211 S CA -0.625 57.534 58.200 -0.069 0.000 0.844 211 S CB 1.462 64.533 63.200 -0.214 0.000 1.127 211 S HN 0.655 nan 8.310 nan 0.000 0.474 212 R N 0.829 121.149 120.500 -0.300 0.000 2.193 212 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 212 R C 0.795 176.908 176.300 -0.311 0.000 1.110 212 R CA 0.942 56.607 56.100 -0.725 0.000 0.988 212 R CB -0.509 29.098 30.300 -1.155 0.000 0.871 212 R HN 0.643 nan 8.270 nan 0.000 0.458 213 D N 1.195 121.540 120.400 -0.092 0.000 2.263 213 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 213 D C 0.377 176.699 176.300 0.037 0.000 1.013 213 D CA 1.570 55.591 54.000 0.035 0.000 0.892 213 D CB 0.028 40.934 40.800 0.177 0.000 0.909 213 D HN 0.134 nan 8.370 nan 0.000 0.449 214 K N -2.367 118.062 120.400 0.048 0.000 3.338 214 K HA -0.118 4.202 4.320 -0.000 0.000 0.292 214 K C -0.563 176.127 176.600 0.150 0.000 1.268 214 K CA 0.914 57.264 56.287 0.105 0.000 0.853 214 K CB -1.797 30.763 32.500 0.100 0.000 1.342 214 K HN 0.109 nan 8.250 nan 0.000 0.501 215 T N 0.371 115.016 114.554 0.151 0.000 2.908 215 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 215 T C -0.233 174.581 174.700 0.191 0.000 1.034 215 T CA -0.674 61.534 62.100 0.180 0.000 1.010 215 T CB 1.681 70.688 68.868 0.230 0.000 1.068 215 T HN 0.137 nan 8.240 nan 0.000 0.481 216 I N 2.299 122.960 120.570 0.152 0.000 2.447 216 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 216 I C -0.082 176.180 176.117 0.241 0.000 1.023 216 I CA -0.765 60.621 61.300 0.144 0.000 1.083 216 I CB 1.594 39.502 38.000 -0.153 0.000 1.245 216 I HN 0.225 nan 8.210 nan 0.000 0.434 217 K N 6.745 127.311 120.400 0.278 0.000 2.203 217 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 217 K C -0.966 175.628 176.600 -0.011 0.000 0.944 217 K CA -0.851 55.436 56.287 0.000 0.000 0.829 217 K CB 2.600 34.960 32.500 -0.234 0.000 1.125 217 K HN 0.508 nan 8.250 nan 0.000 0.430 218 M N 2.391 121.848 119.600 -0.238 0.000 2.190 218 M HA 0.297 4.777 4.480 -0.000 0.000 0.312 218 M C -1.643 174.534 176.300 -0.204 0.000 0.990 218 M CA -0.652 54.607 55.300 -0.070 0.000 0.927 218 M CB 1.146 33.766 32.600 0.034 0.000 1.571 218 M HN 0.479 nan 8.290 nan 0.000 0.427 219 W N 1.783 123.182 121.300 0.165 0.000 2.520 219 W HA 0.415 5.075 4.660 -0.000 0.000 0.323 219 W C 0.193 176.866 176.519 0.257 0.000 1.062 219 W CA -0.506 56.946 57.345 0.177 0.000 1.215 219 W CB 0.654 30.194 29.460 0.133 0.000 1.340 219 W HN 0.512 nan 8.180 nan 0.000 0.516 220 E N 1.610 122.065 120.200 0.426 0.000 2.257 220 E HA 0.092 4.442 4.350 -0.000 0.000 0.278 220 E C 0.749 177.407 176.600 0.097 0.000 1.049 220 E CA -0.145 56.392 56.400 0.229 0.000 0.876 220 E CB 1.036 30.821 29.700 0.143 0.000 1.035 220 E HN 0.449 nan 8.360 nan 0.000 0.419 221 V N 4.600 124.516 119.914 0.004 0.000 2.287 221 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 221 V C 1.961 178.036 176.094 -0.032 0.000 1.053 221 V CA 2.381 64.686 62.300 0.008 0.000 1.027 221 V CB -0.661 31.157 31.823 -0.008 0.000 0.646 221 V HN 0.794 nan 8.190 nan 0.000 0.447 222 Q N 0.655 120.407 119.800 -0.080 0.000 2.320 222 Q HA 0.043 4.383 4.340 -0.000 0.000 0.201 222 Q C 1.165 177.070 176.000 -0.159 0.000 0.910 222 Q CA 0.931 56.679 55.803 -0.092 0.000 0.946 222 Q CB -0.061 28.633 28.738 -0.074 0.000 1.062 222 Q HN 0.683 nan 8.270 nan 0.000 0.503 223 T N -5.839 108.572 114.554 -0.237 0.000 2.986 223 T HA 0.361 4.711 4.350 -0.000 0.000 0.264 223 T C 1.427 175.929 174.700 -0.331 0.000 0.964 223 T CA 0.093 61.894 62.100 -0.498 0.000 0.895 223 T CB 0.506 68.676 68.868 -1.164 0.000 1.163 223 T HN 0.428 nan 8.240 nan 0.000 0.517 224 G N 1.412 110.171 108.800 -0.068 0.000 2.212 224 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 224 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 224 G C 0.037 175.168 174.900 0.386 0.000 1.002 224 G CA 0.308 45.492 45.100 0.140 0.000 0.729 224 G HN 0.739 nan 8.290 nan 0.000 0.517 225 Y N -1.042 119.391 120.300 0.221 0.000 2.346 225 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 225 Y C 1.494 177.481 175.900 0.145 0.000 1.178 225 Y CA -0.800 57.399 58.100 0.164 0.000 1.331 225 Y CB 0.792 39.303 38.460 0.084 0.000 1.253 225 Y HN 0.223 nan 8.280 nan 0.000 0.529 226 C N 4.645 123.988 119.300 0.072 0.000 2.499 226 C HA 0.317 4.777 4.460 -0.000 0.000 0.386 226 C C 1.128 175.980 174.990 -0.231 0.000 1.293 226 C CA -0.277 58.484 59.018 -0.427 0.000 1.884 226 C CB -0.894 26.385 27.740 -0.769 0.000 2.509 226 C HN 0.815 nan 8.230 nan 0.000 0.566 227 V N 4.630 124.403 119.914 -0.235 0.000 3.151 227 V HA 0.280 4.399 4.120 -0.000 0.000 0.241 227 V C 0.666 176.634 176.094 -0.211 0.000 1.173 227 V CA 0.844 63.063 62.300 -0.134 0.000 1.154 227 V CB -0.418 31.388 31.823 -0.027 0.000 0.898 227 V HN 0.786 nan 8.190 nan 0.000 0.473 228 K N -0.040 120.188 120.400 -0.287 0.000 2.469 228 K HA 0.666 4.985 4.320 -0.000 0.000 0.254 228 K C -1.355 174.997 176.600 -0.413 0.000 0.939 228 K CA -0.339 55.725 56.287 -0.371 0.000 0.812 228 K CB 2.662 34.896 32.500 -0.444 0.000 1.301 228 K HN 0.125 nan 8.250 nan 0.000 0.433 229 T N 1.615 115.898 114.554 -0.452 0.000 2.879 229 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 229 T C -0.965 173.477 174.700 -0.429 0.000 0.993 229 T CA -0.629 61.266 62.100 -0.341 0.000 0.975 229 T CB 0.383 69.117 68.868 -0.225 0.000 0.981 229 T HN 0.235 nan 8.240 nan 0.000 0.439 230 F N 2.639 122.422 119.950 -0.278 0.000 2.377 230 F HA 0.326 4.853 4.527 -0.000 0.000 0.360 230 F C 1.222 176.867 175.800 -0.259 0.000 1.147 230 F CA -0.685 57.055 58.000 -0.433 0.000 1.170 230 F CB 0.338 38.751 39.000 -0.979 0.000 1.339 230 F HN 0.389 nan 8.300 nan 0.000 0.552 231 T N 1.741 116.321 114.554 0.044 0.000 2.856 231 T HA 0.622 4.971 4.350 -0.000 0.000 0.292 231 T C 0.725 175.626 174.700 0.335 0.000 0.980 231 T CA -0.110 62.080 62.100 0.149 0.000 1.091 231 T CB 1.647 70.568 68.868 0.088 0.000 0.936 231 T HN 0.832 nan 8.240 nan 0.000 0.503 232 G N 1.681 110.702 108.800 0.369 0.000 3.394 232 G HA2 0.172 4.131 3.960 -0.000 0.000 0.132 232 G HA3 0.172 4.131 3.960 -0.000 0.000 0.132 232 G C -0.757 174.287 174.900 0.239 0.000 1.220 232 G CA -0.594 44.777 45.100 0.452 0.000 1.421 232 G HN 0.690 nan 8.290 nan 0.000 0.711 233 H N 0.737 119.951 119.070 0.240 0.000 2.679 233 H HA 0.545 5.100 4.556 -0.000 0.000 0.369 233 H C 1.018 176.408 175.328 0.104 0.000 1.178 233 H CA -0.108 56.018 56.048 0.131 0.000 1.419 233 H CB 1.065 30.899 29.762 0.121 0.000 1.458 233 H HN 0.185 nan 8.280 nan 0.000 0.605 234 R N 0.569 121.189 120.500 0.200 0.000 2.317 234 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 234 R C -0.429 175.935 176.300 0.107 0.000 0.914 234 R CA 0.348 56.522 56.100 0.124 0.000 1.060 234 R CB 0.281 30.627 30.300 0.078 0.000 1.015 234 R HN 0.618 nan 8.270 nan 0.000 0.498 235 E N -1.200 119.081 120.200 0.135 0.000 2.433 235 E HA 0.089 4.439 4.350 -0.000 0.000 0.273 235 E C -1.151 175.533 176.600 0.141 0.000 0.950 235 E CA -0.990 55.477 56.400 0.111 0.000 0.796 235 E CB 0.601 30.350 29.700 0.082 0.000 1.330 235 E HN -0.092 nan 8.360 nan 0.000 0.455 236 W N 2.065 123.313 121.300 -0.086 0.000 2.651 236 W HA -0.069 4.591 4.660 -0.000 0.000 0.329 236 W C -0.752 175.666 176.519 -0.168 0.000 1.077 236 W CA 0.218 57.495 57.345 -0.113 0.000 1.270 236 W CB 0.004 29.397 29.460 -0.112 0.000 1.138 236 W HN 0.068 nan 8.180 nan 0.000 0.558 237 V N 9.557 129.691 119.914 0.366 0.000 2.370 237 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 237 V C 1.147 177.262 176.094 0.035 0.000 1.023 237 V CA -0.614 61.688 62.300 0.004 0.000 0.857 237 V CB 1.341 33.142 31.823 -0.038 0.000 0.985 237 V HN 0.541 nan 8.190 nan 0.000 0.443 238 R N 2.990 123.383 120.500 -0.178 0.000 2.206 238 R HA 0.408 4.748 4.340 -0.000 0.000 0.198 238 R C 0.095 176.332 176.300 -0.106 0.000 0.986 238 R CA 0.506 56.465 56.100 -0.236 0.000 1.029 238 R CB 0.565 30.645 30.300 -0.368 0.000 0.966 238 R HN 0.624 nan 8.270 nan 0.000 0.487 239 M N 0.286 119.844 119.600 -0.070 0.000 2.471 239 M HA 0.241 4.721 4.480 -0.000 0.000 0.284 239 M C -1.937 174.368 176.300 0.009 0.000 1.203 239 M CA -0.643 54.642 55.300 -0.025 0.000 0.915 239 M CB 2.820 35.395 32.600 -0.041 0.000 1.734 239 M HN -0.220 nan 8.290 nan 0.000 0.485 240 V N 1.635 121.573 119.914 0.040 0.000 2.709 240 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 240 V C -0.993 175.165 176.094 0.107 0.000 1.062 240 V CA -0.878 61.462 62.300 0.065 0.000 0.901 240 V CB 1.891 33.743 31.823 0.047 0.000 1.003 240 V HN 0.830 nan 8.190 nan 0.000 0.425 241 R N 2.902 123.503 120.500 0.168 0.000 2.621 241 R HA 0.642 4.982 4.340 -0.000 0.000 0.284 241 R C -3.090 173.444 176.300 0.390 0.000 0.998 241 R CA -2.040 54.219 56.100 0.265 0.000 0.895 241 R CB 2.725 33.205 30.300 0.301 0.000 1.195 241 R HN 0.456 nan 8.270 nan 0.000 0.450 242 P HA 0.216 nan 4.420 nan 0.000 0.279 242 P C -0.811 176.420 177.300 -0.116 0.000 1.276 242 P CA -0.710 62.455 63.100 0.108 0.000 0.801 242 P CB 0.659 32.393 31.700 0.056 0.000 1.127 243 N N -0.686 117.756 118.700 -0.430 0.000 2.400 243 N HA 0.086 4.826 4.740 -0.000 0.000 0.288 243 N C 1.016 176.219 175.510 -0.512 0.000 1.024 243 N CA -0.574 51.866 53.050 -1.016 0.000 0.894 243 N CB 0.856 38.716 38.487 -1.046 0.000 1.173 243 N HN 0.272 nan 8.380 nan 0.000 0.487 244 Q N 1.417 120.950 119.800 -0.445 0.000 2.146 244 Q HA -0.346 3.993 4.340 -0.000 0.000 0.217 244 Q C 0.501 176.391 176.000 -0.184 0.000 1.023 244 Q CA 2.293 57.962 55.803 -0.223 0.000 0.903 244 Q CB -0.267 28.364 28.738 -0.177 0.000 0.990 244 Q HN 0.810 nan 8.270 nan 0.000 0.413 245 D N -1.814 118.456 120.400 -0.217 0.000 2.263 245 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 245 D C 1.300 177.525 176.300 -0.125 0.000 0.971 245 D CA 1.458 55.362 54.000 -0.159 0.000 0.867 245 D CB -0.062 40.638 40.800 -0.167 0.000 0.929 245 D HN 0.610 nan 8.370 nan 0.000 0.492 246 G N -0.664 108.052 108.800 -0.140 0.000 2.253 246 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.251 246 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.251 246 G C 1.325 176.186 174.900 -0.066 0.000 0.998 246 G CA 0.932 45.985 45.100 -0.079 0.000 0.621 246 G HN 0.376 nan 8.290 nan 0.000 0.524 247 T N 0.569 115.067 114.554 -0.094 0.000 2.881 247 T HA 0.307 4.657 4.350 -0.000 0.000 0.270 247 T C 1.036 175.715 174.700 -0.035 0.000 1.068 247 T CA 1.333 63.397 62.100 -0.060 0.000 1.131 247 T CB 0.161 68.979 68.868 -0.083 0.000 0.871 247 T HN 0.450 nan 8.240 nan 0.000 0.479 248 L N -0.388 120.788 121.223 -0.079 0.000 2.376 248 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 248 L C -1.338 175.581 176.870 0.082 0.000 1.013 248 L CA -1.243 53.597 54.840 -0.000 0.000 0.822 248 L CB 2.534 44.557 42.059 -0.061 0.000 1.388 248 L HN -0.031 nan 8.230 nan 0.000 0.413 249 I N 0.983 121.689 120.570 0.227 0.000 2.533 249 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 249 I C -0.524 175.848 176.117 0.425 0.000 1.056 249 I CA -0.069 61.387 61.300 0.259 0.000 1.057 249 I CB 2.125 40.107 38.000 -0.031 0.000 1.240 249 I HN 0.591 nan 8.210 nan 0.000 0.423 250 A N 4.959 128.023 122.820 0.406 0.000 2.287 250 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 250 A C -0.257 177.415 177.584 0.146 0.000 1.220 250 A CA -0.315 51.826 52.037 0.174 0.000 0.835 250 A CB 0.790 19.678 19.000 -0.186 0.000 1.180 250 A HN 0.671 nan 8.150 nan 0.000 0.500 251 S N 0.601 116.430 115.700 0.214 0.000 2.739 251 S HA 0.804 5.274 4.470 -0.000 0.000 0.306 251 S C -0.506 174.167 174.600 0.122 0.000 1.115 251 S CA -0.734 57.603 58.200 0.228 0.000 0.985 251 S CB 1.613 65.125 63.200 0.520 0.000 1.133 251 S HN 1.516 nan 8.310 nan 0.000 0.541 252 C N 1.529 120.843 119.300 0.024 0.000 2.931 252 C HA 0.854 5.314 4.460 -0.000 0.000 0.370 252 C C -0.556 174.317 174.990 -0.195 0.000 1.071 252 C CA 0.465 59.440 59.018 -0.071 0.000 1.266 252 C CB 0.608 28.290 27.740 -0.096 0.000 1.691 252 C HN 1.459 nan 8.230 nan 0.000 0.511 253 S N 3.693 119.276 115.700 -0.195 0.000 2.703 253 S HA 0.463 4.933 4.470 -0.000 0.000 0.273 253 S C -0.045 174.430 174.600 -0.209 0.000 1.178 253 S CA -0.514 57.530 58.200 -0.261 0.000 0.838 253 S CB 1.069 64.015 63.200 -0.424 0.000 1.178 253 S HN 0.605 nan 8.310 nan 0.000 0.494 254 N N 1.706 120.299 118.700 -0.179 0.000 2.457 254 N HA 0.044 4.784 4.740 -0.000 0.000 0.180 254 N C 0.701 176.145 175.510 -0.110 0.000 1.050 254 N CA 1.159 54.102 53.050 -0.178 0.000 0.906 254 N CB -0.299 38.134 38.487 -0.090 0.000 0.968 254 N HN 0.724 nan 8.380 nan 0.000 0.445 255 D N 0.276 120.661 120.400 -0.025 0.000 2.338 255 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 255 D C -0.158 176.142 176.300 0.000 0.000 1.095 255 D CA 0.150 54.160 54.000 0.015 0.000 0.888 255 D CB -0.216 40.638 40.800 0.091 0.000 0.899 255 D HN 0.101 nan 8.370 nan 0.000 0.525 256 Q N -1.497 118.274 119.800 -0.048 0.000 2.465 256 Q HA -0.152 4.188 4.340 -0.000 0.000 0.248 256 Q C -0.331 175.695 176.000 0.042 0.000 0.819 256 Q CA 1.325 57.113 55.803 -0.024 0.000 1.219 256 Q CB -2.097 26.646 28.738 0.009 0.000 1.472 256 Q HN 0.362 nan 8.270 nan 0.000 0.630 257 T N -1.017 113.557 114.554 0.034 0.000 2.924 257 T HA 0.723 5.072 4.350 -0.000 0.000 0.291 257 T C -1.220 173.465 174.700 -0.025 0.000 1.045 257 T CA -0.540 61.564 62.100 0.006 0.000 1.015 257 T CB 1.816 70.685 68.868 0.000 0.000 1.103 257 T HN -0.002 nan 8.240 nan 0.000 0.496 258 V N 4.484 124.280 119.914 -0.195 0.000 2.487 258 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 258 V C -0.361 175.541 176.094 -0.320 0.000 1.028 258 V CA -0.727 61.425 62.300 -0.247 0.000 0.860 258 V CB 1.658 33.230 31.823 -0.420 0.000 0.991 258 V HN 0.752 nan 8.190 nan 0.000 0.427 259 R N 3.829 124.200 120.500 -0.215 0.000 2.460 259 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 259 R C -1.347 174.724 176.300 -0.380 0.000 0.968 259 R CA -0.665 55.151 56.100 -0.473 0.000 0.889 259 R CB 2.260 32.065 30.300 -0.826 0.000 1.123 259 R HN 0.460 nan 8.270 nan 0.000 0.455 260 V N 3.521 123.191 119.914 -0.406 0.000 2.357 260 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 260 V C -0.863 175.143 176.094 -0.147 0.000 1.018 260 V CA -0.804 61.419 62.300 -0.129 0.000 0.841 260 V CB 0.756 32.566 31.823 -0.022 0.000 0.991 260 V HN 0.639 nan 8.190 nan 0.000 0.437 261 W N 2.874 124.176 121.300 0.003 0.000 2.570 261 W HA 0.642 5.301 4.660 -0.000 0.000 0.337 261 W C -0.170 176.375 176.519 0.044 0.000 1.067 261 W CA -0.971 56.379 57.345 0.008 0.000 1.229 261 W CB 1.267 30.670 29.460 -0.094 0.000 1.355 261 W HN 0.228 nan 8.180 nan 0.000 0.555 262 V N 3.621 123.732 119.914 0.328 0.000 2.405 262 V HA -0.068 4.052 4.120 -0.000 0.000 0.264 262 V C 0.911 177.171 176.094 0.276 0.000 1.048 262 V CA 0.176 62.611 62.300 0.225 0.000 0.966 262 V CB 0.877 32.796 31.823 0.159 0.000 1.015 262 V HN 0.714 nan 8.190 nan 0.000 0.477 263 V N 6.083 126.116 119.914 0.199 0.000 2.469 263 V HA -0.219 3.900 4.120 -0.000 0.000 0.251 263 V C 2.199 178.398 176.094 0.175 0.000 1.064 263 V CA 2.643 65.076 62.300 0.222 0.000 1.066 263 V CB -0.069 31.820 31.823 0.109 0.000 0.667 263 V HN 0.996 nan 8.190 nan 0.000 0.461 264 A N -0.626 122.257 122.820 0.104 0.000 1.855 264 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 264 A C 2.226 179.832 177.584 0.037 0.000 1.195 264 A CA 1.914 53.980 52.037 0.048 0.000 0.610 264 A CB -0.751 18.268 19.000 0.031 0.000 0.837 264 A HN 0.559 nan 8.150 nan 0.000 0.444 265 T N -0.182 114.411 114.554 0.065 0.000 3.081 265 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 265 T C 0.874 175.612 174.700 0.062 0.000 1.100 265 T CA 0.660 62.788 62.100 0.047 0.000 1.038 265 T CB -0.113 68.786 68.868 0.051 0.000 0.962 265 T HN 0.762 nan 8.240 nan 0.000 0.516 266 K N 1.349 121.830 120.400 0.135 0.000 3.274 266 K HA -0.323 3.997 4.320 -0.000 0.000 0.305 266 K C -0.031 176.776 176.600 0.344 0.000 1.225 266 K CA 1.559 57.983 56.287 0.227 0.000 0.904 266 K CB -2.337 30.038 32.500 -0.209 0.000 1.227 266 K HN 0.742 nan 8.250 nan 0.000 0.453 267 E N 0.991 121.337 120.200 0.244 0.000 2.410 267 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 267 E C 0.079 176.816 176.600 0.229 0.000 1.194 267 E CA -0.219 56.296 56.400 0.192 0.000 0.955 267 E CB 0.907 30.665 29.700 0.097 0.000 0.988 267 E HN 0.479 nan 8.360 nan 0.000 0.461 268 C N 2.046 121.374 119.300 0.045 0.000 2.346 268 C HA 0.495 4.955 4.460 -0.000 0.000 0.326 268 C C 0.883 175.785 174.990 -0.148 0.000 1.224 268 C CA -0.993 57.944 59.018 -0.135 0.000 1.408 268 C CB 1.145 28.497 27.740 -0.647 0.000 2.089 268 C HN 0.857 nan 8.230 nan 0.000 0.456 269 K N 2.036 122.384 120.400 -0.087 0.000 2.103 269 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 269 K C 0.904 177.440 176.600 -0.106 0.000 1.048 269 K CA 1.679 57.928 56.287 -0.063 0.000 0.930 269 K CB 0.014 32.506 32.500 -0.014 0.000 0.716 269 K HN 0.958 nan 8.250 nan 0.000 0.444 270 A N 1.094 123.806 122.820 -0.181 0.000 2.486 270 A HA 0.421 4.741 4.320 -0.000 0.000 0.300 270 A C -1.477 175.917 177.584 -0.317 0.000 1.048 270 A CA -0.620 51.295 52.037 -0.203 0.000 0.696 270 A CB 1.725 20.627 19.000 -0.164 0.000 1.278 270 A HN 0.086 nan 8.150 nan 0.000 0.405 271 E N 1.846 121.879 120.200 -0.278 0.000 2.185 271 E HA 0.512 4.862 4.350 -0.000 0.000 0.261 271 E C -1.404 175.029 176.600 -0.278 0.000 0.879 271 E CA -0.401 55.812 56.400 -0.313 0.000 0.756 271 E CB 1.103 30.644 29.700 -0.266 0.000 1.152 271 E HN 0.630 nan 8.360 nan 0.000 0.416 272 L N 5.100 126.074 121.223 -0.415 0.000 2.255 272 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 272 L C 1.397 178.071 176.870 -0.327 0.000 1.046 272 L CA -0.396 54.093 54.840 -0.585 0.000 0.816 272 L CB 0.771 41.932 42.059 -1.498 0.000 1.197 272 L HN 0.490 nan 8.230 nan 0.000 0.427 273 R N 1.153 121.641 120.500 -0.019 0.000 2.225 273 R HA 0.053 4.393 4.340 -0.000 0.000 0.194 273 R C 0.547 176.944 176.300 0.162 0.000 0.957 273 R CA 0.213 56.343 56.100 0.051 0.000 1.042 273 R CB 0.551 30.861 30.300 0.016 0.000 1.004 273 R HN 0.609 nan 8.270 nan 0.000 0.509 274 E N 1.414 121.779 120.200 0.274 0.000 2.441 274 E HA -0.040 4.310 4.350 -0.000 0.000 0.210 274 E C -0.314 176.351 176.600 0.109 0.000 1.306 274 E CA 0.413 56.900 56.400 0.146 0.000 1.307 274 E CB -0.213 29.508 29.700 0.034 0.000 1.297 274 E HN 0.191 nan 8.360 nan 0.000 0.440 275 H N 0.458 119.627 119.070 0.166 0.000 2.479 275 H HA 0.289 4.844 4.556 -0.000 0.000 0.335 275 H C 1.108 176.469 175.328 0.057 0.000 1.142 275 H CA -0.423 55.686 56.048 0.103 0.000 1.234 275 H CB 1.100 30.927 29.762 0.109 0.000 1.503 275 H HN 0.001 nan 8.280 nan 0.000 0.510 276 R N 0.580 121.212 120.500 0.220 0.000 2.280 276 R HA 0.085 4.425 4.340 -0.000 0.000 0.195 276 R C 0.254 176.635 176.300 0.136 0.000 0.935 276 R CA 0.322 56.498 56.100 0.128 0.000 1.033 276 R CB 0.628 30.984 30.300 0.093 0.000 0.964 276 R HN 0.577 nan 8.270 nan 0.000 0.489 277 H N -1.126 117.898 119.070 -0.077 0.000 2.960 277 H HA 0.162 4.718 4.556 -0.000 0.000 0.323 277 H C -0.748 174.429 175.328 -0.252 0.000 1.326 277 H CA -0.874 55.074 56.048 -0.166 0.000 1.124 277 H CB 2.048 31.681 29.762 -0.215 0.000 1.853 277 H HN -0.279 nan 8.280 nan 0.000 0.536 278 V N 2.413 121.928 119.914 -0.666 0.000 2.790 278 V HA -0.099 4.020 4.120 -0.000 0.000 0.304 278 V C 0.237 176.056 176.094 -0.459 0.000 1.142 278 V CA 0.414 62.389 62.300 -0.541 0.000 1.282 278 V CB 0.208 31.627 31.823 -0.675 0.000 0.877 278 V HN 0.293 nan 8.190 nan 0.000 0.504 279 V N 5.124 124.824 119.914 -0.356 0.000 2.439 279 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 279 V C 0.871 176.790 176.094 -0.291 0.000 1.039 279 V CA -0.358 61.753 62.300 -0.316 0.000 0.913 279 V CB 1.360 33.089 31.823 -0.157 0.000 0.983 279 V HN 0.954 nan 8.190 nan 0.000 0.460 280 E N 1.396 121.439 120.200 -0.262 0.000 2.447 280 E HA 0.185 4.535 4.350 -0.000 0.000 0.204 280 E C -0.292 176.216 176.600 -0.152 0.000 0.977 280 E CA 0.382 56.643 56.400 -0.232 0.000 0.950 280 E CB 1.008 30.578 29.700 -0.217 0.000 0.975 280 E HN 0.830 nan 8.360 nan 0.000 0.496 281 C N 0.360 119.590 119.300 -0.117 0.000 2.994 281 C HA 0.673 5.133 4.460 -0.000 0.000 0.305 281 C C -0.620 174.333 174.990 -0.062 0.000 1.251 281 C CA -1.055 57.919 59.018 -0.074 0.000 1.478 281 C CB 1.195 28.901 27.740 -0.058 0.000 1.922 281 C HN 0.109 nan 8.230 nan 0.000 0.472 282 I N 0.789 121.327 120.570 -0.054 0.000 2.692 282 I HA 0.657 4.827 4.170 -0.000 0.000 0.293 282 I C -0.428 175.664 176.117 -0.041 0.000 1.200 282 I CA -0.171 61.080 61.300 -0.083 0.000 1.036 282 I CB 1.904 39.805 38.000 -0.165 0.000 1.258 282 I HN 0.555 nan 8.210 nan 0.000 0.421 283 S N 2.816 118.500 115.700 -0.027 0.000 2.548 283 S HA 0.645 5.115 4.470 -0.000 0.000 0.286 283 S C -1.748 172.916 174.600 0.106 0.000 1.098 283 S CA -0.491 57.766 58.200 0.095 0.000 0.930 283 S CB 1.216 64.528 63.200 0.187 0.000 1.070 283 S HN 0.478 nan 8.310 nan 0.000 0.480 284 W N 2.016 123.408 121.300 0.153 0.000 2.449 284 W HA 0.672 5.332 4.660 -0.000 0.000 0.331 284 W C 0.344 176.898 176.519 0.058 0.000 1.119 284 W CA -0.602 56.808 57.345 0.108 0.000 1.240 284 W CB 0.834 30.319 29.460 0.041 0.000 1.251 284 W HN 0.733 nan 8.180 nan 0.000 0.576 285 A N 4.086 127.028 122.820 0.204 0.000 2.401 285 A HA 0.539 4.859 4.320 -0.000 0.000 0.259 285 A C -1.998 175.492 177.584 -0.157 0.000 1.103 285 A CA -0.830 51.024 52.037 -0.305 0.000 0.789 285 A CB -0.065 18.825 19.000 -0.183 0.000 1.035 285 A HN 0.504 nan 8.150 nan 0.000 0.491 286 P HA 0.216 nan 4.420 nan 0.000 0.307 286 P C -0.436 176.829 177.300 -0.058 0.000 1.371 286 P CA -0.344 62.700 63.100 -0.094 0.000 0.850 286 P CB 0.051 31.721 31.700 -0.049 0.000 2.144 287 E N 0.702 120.887 120.200 -0.024 0.000 2.222 287 E HA 0.258 4.608 4.350 -0.000 0.000 0.312 287 E C -0.466 176.163 176.600 0.049 0.000 1.263 287 E CA 0.009 56.413 56.400 0.007 0.000 1.356 287 E CB -1.101 28.599 29.700 -0.000 0.000 1.180 287 E HN 0.286 nan 8.360 nan 0.000 0.494 288 S N -0.683 115.074 115.700 0.095 0.000 2.762 288 S HA 0.022 4.491 4.470 -0.000 0.000 0.217 288 S C 0.459 175.226 174.600 0.279 0.000 0.752 288 S CA -0.584 57.763 58.200 0.245 0.000 1.029 288 S CB -0.409 62.944 63.200 0.254 0.000 1.502 288 S HN 0.136 nan 8.310 nan 0.000 0.510 289 S N 1.330 117.168 115.700 0.231 0.000 2.660 289 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 289 S C 1.273 176.014 174.600 0.235 0.000 0.966 289 S CA 0.462 58.852 58.200 0.317 0.000 0.940 289 S CB -0.892 62.453 63.200 0.242 0.000 0.773 289 S HN 0.840 nan 8.310 nan 0.000 0.535 290 Y N 2.944 123.295 120.300 0.085 0.000 2.256 290 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 290 Y C 2.175 178.077 175.900 0.003 0.000 1.155 290 Y CA 1.186 59.304 58.100 0.031 0.000 1.203 290 Y CB -1.082 37.377 38.460 -0.002 0.000 0.980 290 Y HN 0.332 nan 8.280 nan 0.000 0.530 291 S N -0.347 114.894 115.700 -0.766 0.000 2.428 291 S HA -0.365 4.104 4.470 -0.000 0.000 0.240 291 S C 2.145 176.436 174.600 -0.514 0.000 1.036 291 S CA 1.407 59.116 58.200 -0.818 0.000 1.009 291 S CB -1.377 61.709 63.200 -0.188 0.000 0.803 291 S HN 0.647 nan 8.310 nan 0.000 0.486 292 S N 1.818 117.316 115.700 -0.337 0.000 2.426 292 S HA -0.312 4.157 4.470 -0.000 0.000 0.259 292 S C 1.478 175.952 174.600 -0.210 0.000 1.096 292 S CA 1.920 59.988 58.200 -0.219 0.000 1.219 292 S CB -1.002 62.155 63.200 -0.072 0.000 1.124 292 S HN 0.675 nan 8.310 nan 0.000 0.436 293 I N 0.386 120.832 120.570 -0.207 0.000 3.363 293 I HA -0.468 3.702 4.170 -0.000 0.000 0.192 293 I C 2.035 178.061 176.117 -0.152 0.000 0.778 293 I CA 2.419 63.618 61.300 -0.168 0.000 1.105 293 I CB -0.619 37.246 38.000 -0.225 0.000 0.877 293 I HN 0.360 nan 8.210 nan 0.000 0.324 294 S N -1.050 114.526 115.700 -0.207 0.000 2.399 294 S HA -0.162 4.307 4.470 -0.000 0.000 0.231 294 S C 0.964 175.495 174.600 -0.114 0.000 1.022 294 S CA 1.322 59.431 58.200 -0.153 0.000 0.983 294 S CB -0.175 62.923 63.200 -0.170 0.000 0.803 294 S HN 0.553 nan 8.310 nan 0.000 0.480 295 E N -0.495 119.628 120.200 -0.128 0.000 2.768 295 E HA 0.491 4.841 4.350 -0.000 0.000 0.290 295 E C -0.672 175.873 176.600 -0.092 0.000 1.100 295 E CA -0.158 56.182 56.400 -0.100 0.000 0.768 295 E CB 0.925 30.563 29.700 -0.103 0.000 1.501 295 E HN 0.238 nan 8.360 nan 0.000 0.384 296 A N 2.538 125.318 122.820 -0.067 0.000 2.469 296 A HA 0.250 4.570 4.320 -0.000 0.000 0.245 296 A C 0.895 178.465 177.584 -0.024 0.000 1.221 296 A CA 0.071 52.080 52.037 -0.046 0.000 0.946 296 A CB 0.598 19.571 19.000 -0.045 0.000 1.049 296 A HN 0.412 nan 8.150 nan 0.000 0.529 297 T N -1.221 113.318 114.554 -0.025 0.000 2.900 297 T HA 0.580 4.929 4.350 -0.000 0.000 0.326 297 T C 1.350 176.044 174.700 -0.010 0.000 1.145 297 T CA 0.760 62.851 62.100 -0.015 0.000 0.963 297 T CB 0.827 69.685 68.868 -0.017 0.000 1.512 297 T HN 1.212 nan 8.240 nan 0.000 0.552 298 G N -0.077 108.718 108.800 -0.008 0.000 1.819 298 G HA2 0.141 4.100 3.960 -0.000 0.000 0.217 298 G HA3 0.141 4.100 3.960 -0.000 0.000 0.217 298 G C -0.020 174.880 174.900 -0.000 0.000 1.982 298 G CA 0.411 45.509 45.100 -0.003 0.000 1.468 298 G HN 1.211 nan 8.290 nan 0.000 0.474 299 S N -0.385 115.317 115.700 0.004 0.000 2.608 299 S HA 0.642 5.111 4.470 -0.000 0.000 0.285 299 S C 0.085 174.689 174.600 0.007 0.000 1.108 299 S CA 1.392 59.594 58.200 0.004 0.000 0.858 299 S CB 0.536 63.738 63.200 0.003 0.000 1.077 299 S HN 2.611 nan 8.310 nan 0.000 0.450 309 P HA 0.808 nan 4.420 nan 0.000 0.287 309 P C -1.282 175.661 177.300 -0.594 0.000 1.270 309 P CA -0.688 62.063 63.100 -0.582 0.000 0.844 309 P CB 0.948 32.607 31.700 -0.069 0.000 1.068 310 F N 0.605 120.698 119.950 0.239 0.000 2.613 310 F HA 0.677 5.204 4.527 -0.000 0.000 0.310 310 F C -0.198 175.703 175.800 0.168 0.000 1.085 310 F CA -1.218 56.893 58.000 0.185 0.000 0.945 310 F CB 1.947 41.030 39.000 0.139 0.000 1.298 310 F HN 0.166 nan 8.300 nan 0.000 0.455 311 L N 0.745 122.119 121.223 0.251 0.000 2.472 311 L HA 0.733 5.073 4.340 -0.000 0.000 0.260 311 L C -1.935 175.033 176.870 0.163 0.000 0.963 311 L CA -1.073 53.783 54.840 0.027 0.000 0.829 311 L CB 2.319 44.011 42.059 -0.611 0.000 1.348 311 L HN 0.624 nan 8.230 nan 0.000 0.408 312 L N 2.479 123.782 121.223 0.134 0.000 2.326 312 L HA 0.535 4.874 4.340 -0.000 0.000 0.278 312 L C 0.378 177.299 176.870 0.085 0.000 1.092 312 L CA -0.397 54.505 54.840 0.102 0.000 0.810 312 L CB 1.560 43.601 42.059 -0.031 0.000 1.153 312 L HN 0.823 nan 8.230 nan 0.000 0.439 313 S N 0.900 116.730 115.700 0.216 0.000 2.475 313 S HA 0.756 5.226 4.470 -0.000 0.000 0.298 313 S C -0.018 174.674 174.600 0.152 0.000 1.119 313 S CA -0.732 57.601 58.200 0.223 0.000 1.085 313 S CB 1.798 65.310 63.200 0.521 0.000 1.028 313 S HN 0.758 nan 8.310 nan 0.000 0.489 314 G N 0.408 109.228 108.800 0.034 0.000 2.416 314 G HA2 0.602 4.562 3.960 -0.000 0.000 0.324 314 G HA3 0.602 4.562 3.960 -0.000 0.000 0.324 314 G C -0.810 174.011 174.900 -0.132 0.000 1.194 314 G CA -0.604 44.468 45.100 -0.046 0.000 0.922 314 G HN 0.787 nan 8.290 nan 0.000 0.467 315 S N 0.590 116.167 115.700 -0.204 0.000 2.651 315 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 315 S C 0.932 175.368 174.600 -0.274 0.000 1.148 315 S CA -0.763 57.211 58.200 -0.376 0.000 0.837 315 S CB 1.547 64.229 63.200 -0.863 0.000 1.138 315 S HN 0.525 nan 8.310 nan 0.000 0.478 316 R N 0.521 120.805 120.500 -0.361 0.000 2.299 316 R HA 0.107 4.447 4.340 -0.000 0.000 0.197 316 R C 0.477 176.674 176.300 -0.172 0.000 0.971 316 R CA 0.456 56.310 56.100 -0.410 0.000 1.030 316 R CB -0.170 29.652 30.300 -0.798 0.000 0.932 316 R HN 0.514 nan 8.270 nan 0.000 0.477 317 D N 1.478 121.797 120.400 -0.134 0.000 2.322 317 D HA -0.179 4.460 4.640 -0.000 0.000 0.210 317 D C 0.391 176.698 176.300 0.011 0.000 0.983 317 D CA 1.110 55.083 54.000 -0.046 0.000 0.902 317 D CB 0.044 40.840 40.800 -0.006 0.000 0.905 317 D HN 0.146 nan 8.370 nan 0.000 0.483 318 K N -1.826 118.587 120.400 0.022 0.000 3.407 318 K HA -0.168 4.152 4.320 -0.000 0.000 0.312 318 K C 0.125 176.781 176.600 0.094 0.000 1.302 318 K CA 1.208 57.552 56.287 0.094 0.000 0.931 318 K CB -2.458 30.121 32.500 0.132 0.000 1.257 318 K HN 0.368 nan 8.250 nan 0.000 0.454 319 T N -1.275 113.307 114.554 0.047 0.000 2.945 319 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 319 T C 0.052 174.734 174.700 -0.030 0.000 1.025 319 T CA -1.025 61.096 62.100 0.035 0.000 1.039 319 T CB 1.925 70.840 68.868 0.078 0.000 1.068 319 T HN 0.178 nan 8.240 nan 0.000 0.497 320 I N 1.466 121.926 120.570 -0.183 0.000 2.411 320 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 320 I C -0.018 175.950 176.117 -0.248 0.000 1.012 320 I CA -0.809 60.342 61.300 -0.247 0.000 1.119 320 I CB 1.611 39.283 38.000 -0.548 0.000 1.261 320 I HN 0.487 nan 8.210 nan 0.000 0.448 321 K N 6.478 126.784 120.400 -0.156 0.000 2.172 321 K HA 0.569 4.889 4.320 -0.000 0.000 0.276 321 K C -0.572 175.841 176.600 -0.312 0.000 1.013 321 K CA -0.575 55.481 56.287 -0.385 0.000 0.913 321 K CB 2.018 34.071 32.500 -0.744 0.000 1.055 321 K HN 0.515 nan 8.250 nan 0.000 0.461 322 M N 2.893 122.270 119.600 -0.372 0.000 2.318 322 M HA 0.355 4.834 4.480 -0.000 0.000 0.347 322 M C -1.719 174.408 176.300 -0.287 0.000 1.175 322 M CA -0.371 54.827 55.300 -0.171 0.000 1.075 322 M CB 0.763 33.286 32.600 -0.128 0.000 1.614 322 M HN 0.522 nan 8.290 nan 0.000 0.456 323 W N 2.338 123.621 121.300 -0.028 0.000 2.915 323 W HA 0.403 5.062 4.660 -0.000 0.000 0.337 323 W C -1.139 175.453 176.519 0.122 0.000 1.102 323 W CA -0.632 56.707 57.345 -0.009 0.000 1.224 323 W CB 1.047 30.477 29.460 -0.050 0.000 1.416 323 W HN 0.543 nan 8.180 nan 0.000 0.503 324 D N 0.437 121.066 120.400 0.382 0.000 2.256 324 D HA 0.379 5.018 4.640 -0.000 0.000 0.240 324 D C 0.440 176.931 176.300 0.318 0.000 1.062 324 D CA -0.629 53.679 54.000 0.514 0.000 0.832 324 D CB 1.909 43.129 40.800 0.699 0.000 1.135 324 D HN 0.141 nan 8.370 nan 0.000 0.484 325 V N 2.829 122.891 119.914 0.247 0.000 2.283 325 V HA -0.183 3.936 4.120 -0.000 0.000 0.243 325 V C 2.532 178.683 176.094 0.095 0.000 1.039 325 V CA 1.602 63.982 62.300 0.134 0.000 1.016 325 V CB -1.540 30.359 31.823 0.127 0.000 0.650 325 V HN 0.766 nan 8.190 nan 0.000 0.449 326 S N 2.247 117.999 115.700 0.088 0.000 2.381 326 S HA -0.344 4.126 4.470 -0.000 0.000 0.230 326 S C 2.052 176.690 174.600 0.064 0.000 1.052 326 S CA 2.573 60.809 58.200 0.060 0.000 1.068 326 S CB -1.419 61.812 63.200 0.051 0.000 0.918 326 S HN 0.832 nan 8.310 nan 0.000 0.448 327 T N -2.409 112.201 114.554 0.093 0.000 2.978 327 T HA 0.393 4.743 4.350 -0.000 0.000 0.262 327 T C 1.886 176.636 174.700 0.083 0.000 1.063 327 T CA 1.157 63.305 62.100 0.080 0.000 1.140 327 T CB -0.957 67.964 68.868 0.088 0.000 0.886 327 T HN 1.465 nan 8.240 nan 0.000 0.470 328 G N 1.497 110.367 108.800 0.116 0.000 2.168 328 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 328 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 328 G C 0.115 175.139 174.900 0.206 0.000 0.977 328 G CA 0.493 45.670 45.100 0.128 0.000 0.659 328 G HN 0.506 nan 8.290 nan 0.000 0.533 329 M N 0.069 119.768 119.600 0.165 0.000 2.255 329 M HA 0.434 4.914 4.480 -0.000 0.000 0.336 329 M C 1.187 177.544 176.300 0.096 0.000 1.135 329 M CA -1.568 53.800 55.300 0.112 0.000 1.145 329 M CB 0.731 33.355 32.600 0.039 0.000 1.473 329 M HN 0.378 nan 8.290 nan 0.000 0.462 330 C N 3.892 123.121 119.300 -0.120 0.000 2.527 330 C HA 0.317 4.777 4.460 -0.000 0.000 0.396 330 C C 1.521 176.313 174.990 -0.329 0.000 1.289 330 C CA -0.549 58.166 59.018 -0.505 0.000 2.047 330 C CB -0.338 26.902 27.740 -0.833 0.000 2.568 330 C HN 0.849 nan 8.230 nan 0.000 0.573 331 L N 3.495 124.505 121.223 -0.355 0.000 2.433 331 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 331 L C 0.828 177.569 176.870 -0.215 0.000 1.059 331 L CA 0.994 55.700 54.840 -0.222 0.000 0.835 331 L CB -0.440 41.505 42.059 -0.190 0.000 1.076 331 L HN 0.705 nan 8.230 nan 0.000 0.481 332 M N -1.363 118.079 119.600 -0.263 0.000 2.727 332 M HA 0.333 4.812 4.480 -0.000 0.000 0.300 332 M C -0.863 175.266 176.300 -0.285 0.000 1.246 332 M CA -0.247 54.928 55.300 -0.208 0.000 0.835 332 M CB 2.626 35.137 32.600 -0.148 0.000 1.755 332 M HN -0.235 nan 8.290 nan 0.000 0.473 333 T N 2.067 116.497 114.554 -0.207 0.000 3.187 333 T HA 0.421 4.771 4.350 -0.000 0.000 0.328 333 T C -0.898 173.729 174.700 -0.122 0.000 0.951 333 T CA -0.543 61.431 62.100 -0.211 0.000 1.049 333 T CB 0.488 69.241 68.868 -0.191 0.000 1.015 333 T HN 0.416 nan 8.240 nan 0.000 0.461 334 L N 3.487 124.597 121.223 -0.188 0.000 2.325 334 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 334 L C 0.115 176.997 176.870 0.019 0.000 1.089 334 L CA -0.607 54.150 54.840 -0.138 0.000 0.836 334 L CB 0.563 42.221 42.059 -0.669 0.000 1.184 334 L HN 0.300 nan 8.230 nan 0.000 0.444 335 V N 3.628 123.705 119.914 0.271 0.000 2.439 335 V HA 0.795 4.915 4.120 -0.000 0.000 0.282 335 V C 0.669 177.057 176.094 0.490 0.000 1.039 335 V CA 0.068 62.548 62.300 0.301 0.000 0.913 335 V CB 1.148 33.062 31.823 0.151 0.000 0.983 335 V HN 0.981 nan 8.190 nan 0.000 0.460 336 G N 3.001 112.096 108.800 0.492 0.000 2.604 336 G HA2 0.309 4.269 3.960 -0.000 0.000 0.242 336 G HA3 0.309 4.269 3.960 -0.000 0.000 0.242 336 G C -0.468 174.622 174.900 0.318 0.000 1.208 336 G CA -0.759 44.571 45.100 0.384 0.000 0.912 336 G HN 0.652 nan 8.290 nan 0.000 0.502 337 H N -0.170 118.986 119.070 0.143 0.000 2.889 337 H HA 0.073 4.629 4.556 -0.000 0.000 0.383 337 H C 0.232 175.622 175.328 0.103 0.000 1.433 337 H CA 0.837 56.936 56.048 0.085 0.000 1.461 337 H CB 0.809 30.607 29.762 0.060 0.000 1.475 337 H HN 0.386 nan 8.280 nan 0.000 0.611 338 D N -1.040 119.483 120.400 0.206 0.000 2.347 338 D HA 0.042 4.681 4.640 -0.000 0.000 0.213 338 D C 0.416 176.787 176.300 0.119 0.000 0.985 338 D CA 0.666 54.740 54.000 0.123 0.000 0.879 338 D CB 0.362 41.210 40.800 0.079 0.000 0.919 338 D HN 0.365 nan 8.370 nan 0.000 0.526 339 N N -1.191 117.593 118.700 0.140 0.000 3.102 339 N HA 0.155 4.894 4.740 -0.000 0.000 0.299 339 N C -1.161 174.492 175.510 0.239 0.000 1.482 339 N CA -0.885 52.244 53.050 0.132 0.000 0.785 339 N CB 0.844 39.336 38.487 0.008 0.000 1.680 339 N HN -0.202 nan 8.380 nan 0.000 0.594 340 W N 1.188 122.443 121.300 -0.074 0.000 2.484 340 W HA 0.022 4.682 4.660 -0.000 0.000 0.337 340 W C -0.099 176.363 176.519 -0.096 0.000 1.214 340 W CA -0.576 56.707 57.345 -0.104 0.000 1.296 340 W CB -0.610 28.741 29.460 -0.181 0.000 1.174 340 W HN -0.008 nan 8.180 nan 0.000 0.564 341 V N 6.729 126.707 119.914 0.107 0.000 2.432 341 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 341 V C 1.247 177.340 176.094 -0.001 0.000 1.046 341 V CA -0.365 61.956 62.300 0.036 0.000 0.945 341 V CB 1.154 32.968 31.823 -0.014 0.000 0.992 341 V HN 0.472 nan 8.190 nan 0.000 0.471 342 R N 3.031 123.536 120.500 0.008 0.000 2.195 342 R HA 0.324 4.664 4.340 -0.000 0.000 0.197 342 R C 0.676 176.969 176.300 -0.012 0.000 0.990 342 R CA 0.687 56.784 56.100 -0.005 0.000 1.048 342 R CB 1.024 31.331 30.300 0.011 0.000 0.997 342 R HN 0.767 nan 8.270 nan 0.000 0.502 343 G N 0.073 108.870 108.800 -0.005 0.000 2.746 343 G HA2 0.510 4.470 3.960 -0.000 0.000 0.297 343 G HA3 0.510 4.470 3.960 -0.000 0.000 0.297 343 G C -1.531 173.364 174.900 -0.010 0.000 1.426 343 G CA -0.282 44.819 45.100 0.001 0.000 0.989 343 G HN -0.092 nan 8.290 nan 0.000 0.520 344 V N 1.690 121.596 119.914 -0.014 0.000 2.925 344 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 344 V C -0.260 175.827 176.094 -0.011 0.000 1.104 344 V CA -0.677 61.590 62.300 -0.055 0.000 0.954 344 V CB 1.797 33.556 31.823 -0.107 0.000 1.022 344 V HN 0.770 nan 8.190 nan 0.000 0.427 345 L N 1.672 122.863 121.223 -0.052 0.000 2.389 345 L HA 0.688 5.028 4.340 -0.000 0.000 0.249 345 L C -1.566 175.237 176.870 -0.112 0.000 1.083 345 L CA -0.555 54.307 54.840 0.036 0.000 0.876 345 L CB 2.734 44.875 42.059 0.138 0.000 1.489 345 L HN 0.481 nan 8.230 nan 0.000 0.412 346 F N -1.287 118.702 119.950 0.065 0.000 2.598 346 F HA 0.429 4.956 4.527 -0.000 0.000 0.327 346 F C 0.414 176.236 175.800 0.037 0.000 1.057 346 F CA -0.362 57.673 58.000 0.059 0.000 0.957 346 F CB 1.429 40.468 39.000 0.065 0.000 1.278 346 F HN 0.396 nan 8.300 nan 0.000 0.484 347 H N -0.433 118.742 119.070 0.175 0.000 2.430 347 H HA 0.122 4.678 4.556 -0.000 0.000 0.359 347 H C 1.288 176.561 175.328 -0.092 0.000 1.672 347 H CA 0.919 56.908 56.048 -0.099 0.000 1.445 347 H CB 0.886 30.735 29.762 0.146 0.000 1.642 347 H HN 0.539 nan 8.280 nan 0.000 0.593 348 S N -0.747 114.426 115.700 -0.877 0.000 2.383 348 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 348 S C 1.003 175.594 174.600 -0.015 0.000 1.026 348 S CA 0.940 58.953 58.200 -0.312 0.000 0.981 348 S CB -0.565 62.475 63.200 -0.267 0.000 0.818 348 S HN 0.780 nan 8.310 nan 0.000 0.472 349 G N -0.843 108.077 108.800 0.200 0.000 2.543 349 G HA2 0.489 4.449 3.960 -0.000 0.000 0.267 349 G HA3 0.489 4.449 3.960 -0.000 0.000 0.267 349 G C 0.386 175.423 174.900 0.228 0.000 1.406 349 G CA -0.013 45.181 45.100 0.156 0.000 1.048 349 G HN 0.363 nan 8.290 nan 0.000 0.548 350 G N -1.068 107.857 108.800 0.208 0.000 3.959 350 G HA2 0.317 4.276 3.960 -0.000 0.000 0.298 350 G HA3 0.317 4.276 3.960 -0.000 0.000 0.298 350 G C 0.851 176.001 174.900 0.417 0.000 1.211 350 G CA -0.229 45.132 45.100 0.435 0.000 1.001 350 G HN 0.518 nan 8.290 nan 0.000 0.561 351 K N -0.207 120.181 120.400 -0.019 0.000 2.243 351 K HA 0.241 4.561 4.320 -0.000 0.000 0.201 351 K C -0.266 175.829 176.600 -0.840 0.000 1.051 351 K CA 0.600 56.488 56.287 -0.666 0.000 0.970 351 K CB 0.247 32.014 32.500 -1.220 0.000 0.755 351 K HN 0.391 nan 8.250 nan 0.000 0.465 352 F N -0.077 120.125 119.950 0.421 0.000 2.619 352 F HA 0.425 4.951 4.527 -0.000 0.000 0.308 352 F C -0.477 175.379 175.800 0.093 0.000 1.097 352 F CA -1.318 56.871 58.000 0.315 0.000 0.953 352 F CB 1.408 40.509 39.000 0.168 0.000 1.287 352 F HN -0.302 nan 8.300 nan 0.000 0.446 353 I N 3.892 124.499 120.570 0.061 0.000 2.353 353 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 353 I C -0.813 175.342 176.117 0.063 0.000 0.992 353 I CA -0.605 60.526 61.300 -0.282 0.000 1.268 353 I CB 1.106 38.721 38.000 -0.642 0.000 1.387 353 I HN 0.300 nan 8.210 nan 0.000 0.478 354 L N 5.056 126.310 121.223 0.051 0.000 2.325 354 L HA 0.533 4.872 4.340 -0.000 0.000 0.278 354 L C -0.027 176.893 176.870 0.084 0.000 1.023 354 L CA -0.098 54.832 54.840 0.150 0.000 0.811 354 L CB 1.674 43.865 42.059 0.220 0.000 1.249 354 L HN 0.615 nan 8.230 nan 0.000 0.431 355 S N 2.455 118.233 115.700 0.131 0.000 2.549 355 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 355 S C -0.775 173.854 174.600 0.048 0.000 1.109 355 S CA -0.588 57.662 58.200 0.084 0.000 0.905 355 S CB 1.683 64.982 63.200 0.165 0.000 1.081 355 S HN 0.825 nan 8.310 nan 0.000 0.477 356 C N 2.437 121.754 119.300 0.028 0.000 2.802 356 C HA 1.059 5.519 4.460 -0.000 0.000 0.307 356 C C 0.019 175.029 174.990 0.033 0.000 1.222 356 C CA 0.141 59.171 59.018 0.019 0.000 1.580 356 C CB 0.476 28.236 27.740 0.033 0.000 2.119 356 C HN 1.457 nan 8.230 nan 0.000 0.479 357 A N 1.663 124.511 122.820 0.047 0.000 2.568 357 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 357 A C 0.029 177.666 177.584 0.089 0.000 1.159 357 A CA -0.208 51.868 52.037 0.064 0.000 0.679 357 A CB 0.468 19.515 19.000 0.080 0.000 1.285 357 A HN 0.754 nan 8.150 nan 0.000 0.428 358 D N 0.667 121.087 120.400 0.033 0.000 2.384 358 D HA 0.014 4.654 4.640 -0.000 0.000 0.222 358 D C -0.234 176.173 176.300 0.180 0.000 0.976 358 D CA 1.521 55.503 54.000 -0.029 0.000 0.915 358 D CB -0.238 40.299 40.800 -0.438 0.000 0.896 358 D HN 0.631 nan 8.370 nan 0.000 0.523 359 D N -0.496 119.994 120.400 0.150 0.000 2.479 359 D HA 0.121 4.760 4.640 -0.000 0.000 0.218 359 D C -0.176 176.218 176.300 0.156 0.000 1.131 359 D CA -0.742 53.351 54.000 0.155 0.000 0.916 359 D CB 0.374 41.262 40.800 0.146 0.000 1.022 359 D HN -0.112 nan 8.370 nan 0.000 0.515 360 K N 0.915 121.427 120.400 0.187 0.000 4.056 360 K HA -0.216 4.103 4.320 -0.000 0.000 0.249 360 K C -0.157 176.523 176.600 0.134 0.000 0.670 360 K CA 0.492 56.888 56.287 0.181 0.000 0.562 360 K CB -1.290 31.299 32.500 0.147 0.000 1.802 360 K HN 0.392 nan 8.250 nan 0.000 0.423 361 T N 0.467 115.079 114.554 0.096 0.000 2.900 361 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 361 T C -1.755 172.901 174.700 -0.074 0.000 1.142 361 T CA -0.967 61.135 62.100 0.003 0.000 1.007 361 T CB 1.345 70.219 68.868 0.010 0.000 1.156 361 T HN 0.252 nan 8.240 nan 0.000 0.490 362 L N 4.216 125.340 121.223 -0.165 0.000 2.295 362 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 362 L C -0.684 176.055 176.870 -0.219 0.000 1.018 362 L CA -0.339 54.380 54.840 -0.201 0.000 0.841 362 L CB 0.410 42.263 42.059 -0.343 0.000 1.218 362 L HN 0.506 nan 8.230 nan 0.000 0.424 363 R N 4.057 124.429 120.500 -0.213 0.000 2.312 363 R HA 0.645 4.985 4.340 -0.000 0.000 0.311 363 R C -0.908 175.358 176.300 -0.056 0.000 1.004 363 R CA -0.728 55.210 56.100 -0.270 0.000 0.902 363 R CB 1.355 31.299 30.300 -0.594 0.000 1.073 363 R HN 0.406 nan 8.270 nan 0.000 0.457 364 V N 3.514 123.360 119.914 -0.113 0.000 2.348 364 V HA 0.269 4.389 4.120 -0.000 0.000 0.270 364 V C -0.577 175.522 176.094 0.007 0.000 1.037 364 V CA -0.750 61.551 62.300 0.001 0.000 0.872 364 V CB -0.168 31.592 31.823 -0.105 0.000 1.002 364 V HN 0.609 nan 8.190 nan 0.000 0.464 365 W N 2.332 123.664 121.300 0.053 0.000 2.359 365 W HA 0.568 5.228 4.660 -0.000 0.000 0.344 365 W C 0.193 176.856 176.519 0.241 0.000 1.170 365 W CA -0.718 56.689 57.345 0.104 0.000 1.296 365 W CB 0.655 30.142 29.460 0.045 0.000 1.197 365 W HN 0.460 nan 8.180 nan 0.000 0.618 366 D N 0.760 121.451 120.400 0.485 0.000 2.400 366 D HA 0.083 4.723 4.640 -0.000 0.000 0.272 366 D C 0.212 176.745 176.300 0.388 0.000 1.220 366 D CA -0.654 53.617 54.000 0.452 0.000 0.897 366 D CB -0.126 40.856 40.800 0.305 0.000 1.134 366 D HN 0.431 nan 8.370 nan 0.000 0.507 367 Y N 1.152 121.555 120.300 0.171 0.000 2.516 367 Y HA 0.226 4.775 4.550 -0.000 0.000 0.291 367 Y C 1.149 177.072 175.900 0.038 0.000 1.131 367 Y CA -0.381 57.772 58.100 0.089 0.000 1.281 367 Y CB 0.039 38.521 38.460 0.037 0.000 1.013 367 Y HN 0.003 nan 8.280 nan 0.000 0.554 368 K N 3.900 124.062 120.400 -0.397 0.000 2.315 368 K HA -0.104 4.215 4.320 -0.000 0.000 0.281 368 K C -0.249 176.326 176.600 -0.041 0.000 1.086 368 K CA 0.754 56.897 56.287 -0.240 0.000 1.042 368 K CB -0.571 31.825 32.500 -0.172 0.000 0.949 368 K HN 0.786 nan 8.250 nan 0.000 0.450 369 N N 3.975 122.657 118.700 -0.030 0.000 2.780 369 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 369 N C -0.557 174.995 175.510 0.069 0.000 1.102 369 N CA 1.021 54.082 53.050 0.018 0.000 0.697 369 N CB -1.411 37.087 38.487 0.018 0.000 1.028 369 N HN 0.862 nan 8.380 nan 0.000 0.554 370 K N -2.357 118.110 120.400 0.111 0.000 3.290 370 K HA -0.289 4.031 4.320 -0.000 0.000 0.309 370 K C 0.394 177.114 176.600 0.199 0.000 1.207 370 K CA 1.807 58.192 56.287 0.163 0.000 0.939 370 K CB -0.666 31.895 32.500 0.101 0.000 1.230 370 K HN 0.549 nan 8.250 nan 0.000 0.428 371 R N 0.633 121.223 120.500 0.151 0.000 2.404 371 R HA 0.202 4.542 4.340 -0.000 0.000 0.291 371 R C -0.108 176.219 176.300 0.045 0.000 1.025 371 R CA -0.291 55.857 56.100 0.079 0.000 0.991 371 R CB 1.171 31.495 30.300 0.039 0.000 1.053 371 R HN 0.302 nan 8.270 nan 0.000 0.479 372 C N 6.410 125.620 119.300 -0.149 0.000 2.540 372 C HA 0.217 4.677 4.460 -0.000 0.000 0.377 372 C C 1.399 176.274 174.990 -0.192 0.000 1.274 372 C CA -0.526 58.269 59.018 -0.372 0.000 1.718 372 C CB -1.198 26.128 27.740 -0.689 0.000 2.391 372 C HN 1.005 nan 8.230 nan 0.000 0.565 373 M N 3.814 123.347 119.600 -0.112 0.000 2.431 373 M HA 0.438 4.918 4.480 -0.000 0.000 0.237 373 M C -0.059 176.183 176.300 -0.097 0.000 1.130 373 M CA 0.409 55.671 55.300 -0.063 0.000 1.002 373 M CB -0.253 32.356 32.600 0.014 0.000 1.524 373 M HN 0.559 nan 8.290 nan 0.000 0.482 374 K N -0.465 119.858 120.400 -0.128 0.000 2.712 374 K HA 0.366 4.686 4.320 -0.000 0.000 0.274 374 K C -1.818 174.713 176.600 -0.115 0.000 1.025 374 K CA -0.136 56.081 56.287 -0.115 0.000 0.904 374 K CB 1.250 33.674 32.500 -0.127 0.000 1.392 374 K HN 0.107 nan 8.250 nan 0.000 0.392 375 T N 4.000 118.507 114.554 -0.079 0.000 2.881 375 T HA 0.563 4.912 4.350 -0.000 0.000 0.290 375 T C -1.200 173.452 174.700 -0.081 0.000 1.000 375 T CA -0.735 61.337 62.100 -0.046 0.000 0.978 375 T CB 0.691 69.615 68.868 0.092 0.000 0.997 375 T HN 0.354 nan 8.240 nan 0.000 0.443 376 L N 3.267 124.408 121.223 -0.137 0.000 2.341 376 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 376 L C -0.323 176.481 176.870 -0.110 0.000 1.005 376 L CA -0.994 53.741 54.840 -0.174 0.000 0.818 376 L CB 1.674 43.485 42.059 -0.413 0.000 1.259 376 L HN 0.639 nan 8.230 nan 0.000 0.418 377 N N 2.144 120.825 118.700 -0.031 0.000 2.719 377 N HA 0.282 5.022 4.740 -0.000 0.000 0.243 377 N C 0.745 176.286 175.510 0.051 0.000 1.104 377 N CA -0.132 52.928 53.050 0.018 0.000 0.981 377 N CB 1.559 40.066 38.487 0.034 0.000 1.290 377 N HN 0.704 nan 8.380 nan 0.000 0.513 378 A N 1.567 124.401 122.820 0.024 0.000 1.898 378 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 378 A C 0.581 178.076 177.584 -0.147 0.000 1.183 378 A CA 1.087 53.137 52.037 0.022 0.000 0.622 378 A CB 0.015 18.973 19.000 -0.071 0.000 0.824 378 A HN 0.516 nan 8.150 nan 0.000 0.444 379 H N -2.097 117.066 119.070 0.154 0.000 2.941 379 H HA 0.258 4.814 4.556 -0.000 0.000 0.344 379 H C 0.248 175.616 175.328 0.068 0.000 1.235 379 H CA -0.313 55.799 56.048 0.108 0.000 1.149 379 H CB 0.841 30.660 29.762 0.094 0.000 1.885 379 H HN 0.331 nan 8.280 nan 0.000 0.558 380 E N 0.315 120.624 120.200 0.181 0.000 1.996 380 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 380 E C 0.499 177.139 176.600 0.067 0.000 1.002 380 E CA 0.808 57.255 56.400 0.079 0.000 0.840 380 E CB -0.128 29.592 29.700 0.034 0.000 0.786 380 E HN 0.334 nan 8.360 nan 0.000 0.469 381 H N 0.534 119.561 119.070 -0.071 0.000 2.598 381 H HA 0.079 4.635 4.556 -0.000 0.000 0.371 381 H C -0.226 175.015 175.328 -0.144 0.000 1.468 381 H CA -0.867 55.038 56.048 -0.239 0.000 1.454 381 H CB 0.054 29.582 29.762 -0.389 0.000 1.579 381 H HN -0.028 nan 8.280 nan 0.000 0.611 382 F N -0.399 119.729 119.950 0.297 0.000 2.484 382 F HA 0.314 4.840 4.527 -0.000 0.000 0.360 382 F C 0.335 176.128 175.800 -0.011 0.000 1.101 382 F CA -1.140 56.917 58.000 0.095 0.000 1.251 382 F CB -0.152 38.879 39.000 0.052 0.000 1.132 382 F HN -0.048 nan 8.300 nan 0.000 0.570 383 V N 3.298 123.373 119.914 0.268 0.000 2.529 383 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 383 V C 0.736 176.894 176.094 0.107 0.000 1.028 383 V CA 0.406 62.795 62.300 0.148 0.000 1.074 383 V CB 0.866 32.800 31.823 0.187 0.000 0.958 383 V HN 1.085 nan 8.190 nan 0.000 0.481 384 T N 2.617 117.192 114.554 0.036 0.000 3.039 384 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 384 T C 0.454 175.162 174.700 0.012 0.000 1.052 384 T CA 0.932 63.048 62.100 0.026 0.000 1.125 384 T CB 0.185 69.050 68.868 -0.006 0.000 0.908 384 T HN 0.857 nan 8.240 nan 0.000 0.473 385 S N 0.753 116.461 115.700 0.014 0.000 2.558 385 S HA 0.663 5.133 4.470 -0.000 0.000 0.277 385 S C -1.353 173.271 174.600 0.038 0.000 1.143 385 S CA -1.305 56.906 58.200 0.019 0.000 0.865 385 S CB 1.600 64.799 63.200 -0.001 0.000 1.102 385 S HN 0.418 nan 8.310 nan 0.000 0.454 386 L N -1.040 120.214 121.223 0.052 0.000 2.359 386 L HA 1.049 5.389 4.340 -0.000 0.000 0.256 386 L C -1.951 174.980 176.870 0.101 0.000 1.026 386 L CA -0.685 54.199 54.840 0.073 0.000 0.828 386 L CB 2.333 44.437 42.059 0.076 0.000 1.406 386 L HN 0.736 nan 8.230 nan 0.000 0.413 387 D N 0.640 121.120 120.400 0.133 0.000 2.591 387 D HA 0.317 4.957 4.640 -0.000 0.000 0.222 387 D C -1.732 174.833 176.300 0.441 0.000 1.360 387 D CA -0.062 54.088 54.000 0.249 0.000 0.967 387 D CB 1.307 42.218 40.800 0.185 0.000 1.456 387 D HN 0.546 nan 8.370 nan 0.000 0.588 388 F N 3.770 123.910 119.950 0.316 0.000 2.495 388 F HA 0.187 4.714 4.527 -0.000 0.000 0.365 388 F C 0.855 176.817 175.800 0.270 0.000 1.090 388 F CA -0.234 57.947 58.000 0.301 0.000 1.235 388 F CB 0.605 39.719 39.000 0.191 0.000 1.119 388 F HN 0.367 nan 8.300 nan 0.000 0.562 389 H N 6.701 125.815 119.070 0.073 0.000 2.929 389 H HA 0.008 4.564 4.556 -0.000 0.000 0.317 389 H C 1.083 176.498 175.328 0.145 0.000 1.031 389 H CA 0.327 56.133 56.048 -0.404 0.000 1.466 389 H CB 1.042 30.215 29.762 -0.981 0.000 1.482 389 H HN 0.810 nan 8.280 nan 0.000 0.561 390 K N 2.475 122.666 120.400 -0.349 0.000 2.059 390 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 390 K C 1.410 178.043 176.600 0.055 0.000 1.050 390 K CA 2.141 58.355 56.287 -0.121 0.000 0.927 390 K CB 0.174 32.558 32.500 -0.194 0.000 0.714 390 K HN 0.533 nan 8.250 nan 0.000 0.447 391 T N -1.039 113.561 114.554 0.077 0.000 3.056 391 T HA 0.265 4.615 4.350 -0.000 0.000 0.243 391 T C 0.047 175.216 174.700 0.781 0.000 0.995 391 T CA 0.324 62.646 62.100 0.369 0.000 1.091 391 T CB 0.376 69.391 68.868 0.246 0.000 0.990 391 T HN 0.288 nan 8.240 nan 0.000 0.464 392 A N 1.228 124.647 122.820 0.999 0.000 2.309 392 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 392 A C -2.312 175.124 177.584 -0.246 0.000 1.134 392 A CA -1.500 50.834 52.037 0.495 0.000 0.866 392 A CB 0.627 19.674 19.000 0.078 0.000 1.329 392 A HN 0.065 nan 8.150 nan 0.000 0.477 393 P HA 0.117 nan 4.420 nan 0.000 0.256 393 P C -0.992 175.518 177.300 -1.316 0.000 1.335 393 P CA 0.755 62.877 63.100 -1.630 0.000 0.808 393 P CB -0.439 30.662 31.700 -0.998 0.000 1.305 394 Y N -1.581 118.300 120.300 -0.697 0.000 2.496 394 Y HA 0.528 5.077 4.550 -0.000 0.000 0.331 394 Y C 0.494 176.122 175.900 -0.452 0.000 1.140 394 Y CA -1.330 56.512 58.100 -0.430 0.000 1.166 394 Y CB 1.461 39.789 38.460 -0.220 0.000 1.249 394 Y HN -0.436 nan 8.280 nan 0.000 0.479 395 V N 2.516 122.428 119.914 -0.004 0.000 2.709 395 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 395 V C -0.779 175.466 176.094 0.251 0.000 1.062 395 V CA -0.927 61.398 62.300 0.042 0.000 0.901 395 V CB 1.808 33.518 31.823 -0.188 0.000 1.003 395 V HN 0.564 nan 8.190 nan 0.000 0.425 396 V N 2.504 122.488 119.914 0.116 0.000 2.769 396 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 396 V C 0.045 176.197 176.094 0.097 0.000 1.058 396 V CA -0.406 61.907 62.300 0.022 0.000 0.952 396 V CB 2.051 33.667 31.823 -0.344 0.000 1.019 396 V HN 0.912 nan 8.190 nan 0.000 0.445 397 T N 1.451 116.116 114.554 0.185 0.000 2.933 397 T HA 0.745 5.095 4.350 -0.000 0.000 0.305 397 T C -0.173 174.635 174.700 0.179 0.000 1.092 397 T CA -0.322 61.929 62.100 0.252 0.000 1.008 397 T CB 1.909 71.078 68.868 0.502 0.000 1.102 397 T HN 1.193 nan 8.240 nan 0.000 0.469 398 G N 0.842 109.672 108.800 0.050 0.000 2.620 398 G HA2 0.716 4.676 3.960 -0.000 0.000 0.301 398 G HA3 0.716 4.676 3.960 -0.000 0.000 0.301 398 G C -0.545 174.192 174.900 -0.273 0.000 1.347 398 G CA -0.309 44.707 45.100 -0.140 0.000 0.971 398 G HN 0.931 nan 8.290 nan 0.000 0.488 399 S N -1.133 114.282 115.700 -0.475 0.000 3.341 399 S HA 0.484 4.954 4.470 -0.000 0.000 0.326 399 S C 0.418 174.854 174.600 -0.272 0.000 1.178 399 S CA 0.241 58.220 58.200 -0.368 0.000 1.002 399 S CB 0.938 63.831 63.200 -0.511 0.000 1.385 399 S HN 0.735 nan 8.310 nan 0.000 0.710 400 V N 2.359 122.118 119.914 -0.259 0.000 3.590 400 V HA 0.115 4.235 4.120 -0.000 0.000 0.265 400 V C 1.350 177.352 176.094 -0.152 0.000 1.239 400 V CA 0.986 63.125 62.300 -0.268 0.000 1.117 400 V CB -0.655 30.806 31.823 -0.603 0.000 0.818 400 V HN 0.924 nan 8.190 nan 0.000 0.451 401 D N 0.656 120.994 120.400 -0.103 0.000 2.390 401 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 401 D C 0.888 177.168 176.300 -0.034 0.000 1.040 401 D CA 0.199 54.185 54.000 -0.024 0.000 0.923 401 D CB -0.462 40.359 40.800 0.037 0.000 0.886 401 D HN 0.572 nan 8.370 nan 0.000 0.532 402 Q N -1.021 118.733 119.800 -0.077 0.000 2.481 402 Q HA -0.174 4.166 4.340 -0.000 0.000 0.258 402 Q C -0.422 175.552 176.000 -0.042 0.000 0.961 402 Q CA 1.271 57.047 55.803 -0.046 0.000 1.121 402 Q CB -2.456 26.300 28.738 0.030 0.000 1.503 402 Q HN 0.648 nan 8.270 nan 0.000 0.544 403 T N -3.233 111.268 114.554 -0.089 0.000 2.942 403 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 403 T C -0.089 174.524 174.700 -0.145 0.000 1.044 403 T CA -0.864 61.178 62.100 -0.095 0.000 1.023 403 T CB 2.533 71.390 68.868 -0.018 0.000 1.123 403 T HN -0.000 nan 8.240 nan 0.000 0.512 404 V N 1.519 121.297 119.914 -0.227 0.000 2.443 404 V HA 0.473 4.593 4.120 -0.000 0.000 0.293 404 V C -0.301 175.656 176.094 -0.230 0.000 1.021 404 V CA -0.831 61.318 62.300 -0.251 0.000 0.848 404 V CB 1.545 33.066 31.823 -0.504 0.000 0.998 404 V HN 0.813 nan 8.190 nan 0.000 0.424 405 K N 3.282 123.663 120.400 -0.032 0.000 2.206 405 K HA 0.729 5.048 4.320 -0.000 0.000 0.264 405 K C -1.015 175.459 176.600 -0.209 0.000 0.967 405 K CA -0.616 55.551 56.287 -0.199 0.000 0.844 405 K CB 2.343 34.689 32.500 -0.256 0.000 1.099 405 K HN 0.459 nan 8.250 nan 0.000 0.441 406 V N 3.513 123.236 119.914 -0.317 0.000 2.427 406 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 406 V C -0.879 175.041 176.094 -0.290 0.000 1.034 406 V CA -0.700 61.534 62.300 -0.109 0.000 0.893 406 V CB 0.514 32.369 31.823 0.054 0.000 0.982 406 V HN 0.672 nan 8.190 nan 0.000 0.452 407 W N 2.019 123.331 121.300 0.019 0.000 2.719 407 W HA 0.710 5.370 4.660 -0.000 0.000 0.352 407 W C 0.176 176.689 176.519 -0.010 0.000 1.085 407 W CA -0.659 56.673 57.345 -0.022 0.000 1.187 407 W CB 1.043 30.458 29.460 -0.074 0.000 1.417 407 W HN 0.424 nan 8.180 nan 0.000 0.557 408 E N 0.000 120.289 120.200 0.148 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 408 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440