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_S 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 0.000 176.441 176.600 -0.265 0.000 0.988 92 K CA 0.000 56.150 56.287 -0.228 0.000 0.838 92 K CB 0.000 32.315 32.500 -0.308 0.000 1.064 93 E N 0.103 120.239 120.200 -0.106 0.000 2.447 93 E HA 0.512 4.862 4.350 0.000 0.000 0.259 93 E C -0.218 176.476 176.600 0.157 0.000 1.196 93 E CA 0.524 56.948 56.400 0.039 0.000 0.995 93 E CB 0.370 30.121 29.700 0.085 0.000 0.974 93 E HN 0.735 nan 8.360 nan 0.000 0.465 94 W N -0.709 120.759 121.300 0.280 0.000 3.107 94 W HA 0.556 5.217 4.660 0.000 0.000 0.331 94 W C -0.749 175.916 176.519 0.244 0.000 1.204 94 W CA -1.262 56.296 57.345 0.355 0.000 1.184 94 W CB 1.370 31.225 29.460 0.659 0.000 1.421 94 W HN 0.563 nan 8.180 nan 0.000 0.544 95 I N 5.420 126.261 120.570 0.452 0.000 2.297 95 I HA 0.149 4.319 4.170 0.000 0.000 0.291 95 I C -1.254 174.905 176.117 0.071 0.000 1.033 95 I CA -1.512 59.891 61.300 0.171 0.000 1.253 95 I CB 1.565 39.642 38.000 0.129 0.000 1.396 95 I HN 0.093 nan 8.210 nan 0.000 0.476 96 P HA 0.153 nan 4.420 nan 0.000 0.261 96 P C 0.163 177.433 177.300 -0.050 0.000 1.268 96 P CA 0.261 63.320 63.100 -0.068 0.000 0.833 96 P CB 0.290 31.904 31.700 -0.144 0.000 1.231 97 R N -1.295 119.217 120.500 0.020 0.000 1.895 97 R HA 0.421 4.761 4.340 0.000 0.000 0.129 97 R C -1.459 174.995 176.300 0.257 0.000 2.021 97 R CA -0.595 55.545 56.100 0.067 0.000 1.709 97 R CB -2.072 28.229 30.300 0.002 0.000 1.397 97 R HN -0.214 nan 8.270 nan 0.000 0.484 98 P HA -0.209 nan 4.420 nan 0.000 0.298 98 P C -2.462 174.954 177.300 0.193 0.000 1.953 98 P CA 0.757 63.939 63.100 0.136 0.000 1.751 98 P CB -0.838 30.900 31.700 0.063 0.000 0.261 99 P HA 0.230 nan 4.420 nan 0.000 0.298 99 P C -0.994 176.098 177.300 -0.345 0.000 1.314 99 P CA -0.552 62.499 63.100 -0.081 0.000 0.854 99 P CB 0.384 32.040 31.700 -0.073 0.000 1.019 100 E N 1.531 121.245 120.200 -0.811 0.000 3.056 100 E HA -0.137 4.213 4.350 0.000 0.000 0.264 100 E C 0.144 176.408 176.600 -0.559 0.000 0.899 100 E CA 0.696 56.438 56.400 -1.097 0.000 0.966 100 E CB -0.049 28.979 29.700 -1.120 0.000 0.913 100 E HN 0.307 nan 8.360 nan 0.000 0.522 101 K N 1.665 121.794 120.400 -0.451 0.000 2.358 101 K HA 0.205 4.525 4.320 0.000 0.000 0.197 101 K C -1.022 175.272 176.600 -0.510 0.000 1.025 101 K CA -0.020 56.049 56.287 -0.363 0.000 1.104 101 K CB 0.345 32.711 32.500 -0.225 0.000 0.855 101 K HN 0.612 nan 8.250 nan 0.000 0.531 102 Y N -0.716 119.456 120.300 -0.214 0.000 2.333 102 Y HA 0.365 4.915 4.550 0.000 0.000 0.319 102 Y C -1.300 174.453 175.900 -0.246 0.000 1.200 102 Y CA -1.219 56.775 58.100 -0.177 0.000 1.084 102 Y CB 1.946 40.339 38.460 -0.112 0.000 1.268 102 Y HN -0.162 nan 8.280 nan 0.000 0.422 103 A N 5.331 128.117 122.820 -0.056 0.000 2.293 103 A HA 0.760 5.080 4.320 0.000 0.000 0.312 103 A C -1.348 176.121 177.584 -0.191 0.000 1.309 103 A CA -0.590 51.370 52.037 -0.129 0.000 0.839 103 A CB 0.072 19.003 19.000 -0.114 0.000 1.155 103 A HN 0.693 nan 8.150 nan 0.000 0.501 104 L N 3.027 124.035 121.223 -0.359 0.000 2.255 104 L HA 0.477 4.817 4.340 0.000 0.000 0.289 104 L C 0.671 177.215 176.870 -0.543 0.000 1.046 104 L CA -0.339 54.086 54.840 -0.692 0.000 0.816 104 L CB 1.078 42.265 42.059 -1.453 0.000 1.197 104 L HN 0.655 nan 8.230 nan 0.000 0.427 105 S N 1.010 116.504 115.700 -0.343 0.000 2.617 105 S HA 0.903 5.373 4.470 0.000 0.000 0.283 105 S C 0.647 175.201 174.600 -0.077 0.000 1.189 105 S CA 0.142 58.257 58.200 -0.142 0.000 1.036 105 S CB 2.083 65.258 63.200 -0.042 0.000 1.014 105 S HN 0.876 nan 8.310 nan 0.000 0.522 106 G N 0.436 109.270 108.800 0.057 0.000 3.859 106 G HA2 0.008 3.968 3.960 0.000 0.000 0.198 106 G HA3 0.008 3.968 3.960 0.000 0.000 0.198 106 G C -0.026 174.933 174.900 0.098 0.000 0.972 106 G CA -0.540 44.629 45.100 0.115 0.000 0.882 106 G HN 0.729 nan 8.290 nan 0.000 0.364 107 H N 0.740 119.897 119.070 0.144 0.000 2.913 107 H HA 0.307 4.863 4.556 0.000 0.000 0.365 107 H C 0.878 176.241 175.328 0.058 0.000 1.155 107 H CA 0.574 56.677 56.048 0.092 0.000 1.417 107 H CB 0.835 30.643 29.762 0.076 0.000 1.386 107 H HN 0.181 nan 8.280 nan 0.000 0.614 108 R N 0.341 120.964 120.500 0.205 0.000 2.468 108 R HA 0.233 4.574 4.340 0.000 0.000 0.280 108 R C -0.439 175.898 176.300 0.061 0.000 0.963 108 R CA 0.061 56.226 56.100 0.108 0.000 1.083 108 R CB 0.639 30.994 30.300 0.091 0.000 1.200 108 R HN 0.331 nan 8.270 nan 0.000 0.541 109 S N -0.143 115.586 115.700 0.048 0.000 2.597 109 S HA 0.246 4.716 4.470 0.000 0.000 0.274 109 S C -2.854 171.700 174.600 -0.077 0.000 1.132 109 S CA -1.042 57.146 58.200 -0.020 0.000 0.835 109 S CB 1.787 64.977 63.200 -0.016 0.000 1.092 109 S HN -0.108 nan 8.310 nan 0.000 0.457 110 P HA -0.016 nan 4.420 nan 0.000 0.265 110 P C -0.725 176.474 177.300 -0.170 0.000 1.167 110 P CA 0.104 63.120 63.100 -0.140 0.000 0.760 110 P CB 0.120 31.745 31.700 -0.125 0.000 0.783 111 V N 3.651 123.465 119.914 -0.167 0.000 2.607 111 V HA 0.116 4.237 4.120 0.000 0.000 0.289 111 V C 1.497 177.533 176.094 -0.098 0.000 1.053 111 V CA 0.473 62.662 62.300 -0.184 0.000 0.996 111 V CB 0.884 32.644 31.823 -0.105 0.000 0.995 111 V HN 0.615 nan 8.190 nan 0.000 0.476 112 T N 3.357 117.857 114.554 -0.089 0.000 3.046 112 T HA 0.247 4.598 4.350 0.000 0.000 0.242 112 T C 0.586 175.284 174.700 -0.004 0.000 1.018 112 T CA 0.194 62.274 62.100 -0.034 0.000 1.131 112 T CB 0.164 69.009 68.868 -0.039 0.000 0.904 112 T HN 0.410 nan 8.240 nan 0.000 0.459 113 R N 0.324 120.821 120.500 -0.004 0.000 2.680 113 R HA 0.656 4.996 4.340 0.000 0.000 0.269 113 R C -2.117 174.202 176.300 0.032 0.000 1.026 113 R CA -0.481 55.631 56.100 0.020 0.000 0.889 113 R CB 1.804 32.116 30.300 0.021 0.000 1.241 113 R HN -0.014 nan 8.270 nan 0.000 0.463 114 V N 3.207 123.142 119.914 0.035 0.000 2.735 114 V HA 0.702 4.822 4.120 0.000 0.000 0.310 114 V C -0.547 175.552 176.094 0.009 0.000 1.061 114 V CA -0.811 61.504 62.300 0.024 0.000 0.913 114 V CB 1.971 33.791 31.823 -0.004 0.000 1.005 114 V HN 0.713 nan 8.190 nan 0.000 0.428 115 I N 2.222 122.802 120.570 0.016 0.000 2.827 115 I HA 0.527 4.697 4.170 0.000 0.000 0.298 115 I C -1.392 174.791 176.117 0.111 0.000 1.235 115 I CA -0.215 61.134 61.300 0.082 0.000 1.021 115 I CB 2.389 40.492 38.000 0.171 0.000 1.259 115 I HN 0.547 nan 8.210 nan 0.000 0.427 116 F N 5.058 125.088 119.950 0.133 0.000 2.399 116 F HA 0.355 4.882 4.527 0.000 0.000 0.334 116 F C 0.477 176.309 175.800 0.054 0.000 1.097 116 F CA -0.458 57.559 58.000 0.028 0.000 1.076 116 F CB 0.859 39.760 39.000 -0.165 0.000 1.162 116 F HN 0.407 nan 8.300 nan 0.000 0.495 117 H N 5.277 124.433 119.070 0.143 0.000 2.683 117 H HA 0.134 4.690 4.556 0.000 0.000 0.339 117 H C -1.886 173.296 175.328 -0.243 0.000 1.081 117 H CA -1.552 54.258 56.048 -0.396 0.000 1.432 117 H CB 1.850 31.392 29.762 -0.365 0.000 1.462 117 H HN 0.354 nan 8.280 nan 0.000 0.557 118 P HA -0.075 nan 4.420 nan 0.000 0.226 118 P C 0.859 178.080 177.300 -0.133 0.000 1.153 118 P CA 0.573 63.482 63.100 -0.318 0.000 0.777 118 P CB 0.707 32.134 31.700 -0.455 0.000 0.794 119 V N -3.302 116.638 119.914 0.044 0.000 3.102 119 V HA 0.182 4.302 4.120 0.000 0.000 0.225 119 V C 0.878 176.986 176.094 0.024 0.000 1.301 119 V CA 0.009 62.318 62.300 0.015 0.000 1.308 119 V CB -0.534 31.203 31.823 -0.143 0.000 1.129 119 V HN -0.140 nan 8.190 nan 0.000 0.502 120 F N 1.998 122.004 119.950 0.094 0.000 2.444 120 F HA 0.137 4.665 4.527 0.000 0.000 0.331 120 F C 1.507 177.278 175.800 -0.048 0.000 1.167 120 F CA 0.456 58.371 58.000 -0.141 0.000 1.262 120 F CB 0.882 39.616 39.000 -0.444 0.000 1.196 120 F HN 0.071 nan 8.300 nan 0.000 0.583 121 S N 1.070 116.851 115.700 0.134 0.000 3.227 121 S HA 0.291 4.761 4.470 0.000 0.000 0.249 121 S C -0.296 174.038 174.600 -0.444 0.000 1.322 121 S CA -0.450 57.625 58.200 -0.208 0.000 1.253 121 S CB -0.834 62.191 63.200 -0.292 0.000 1.076 121 S HN 0.304 nan 8.310 nan 0.000 0.471 122 V N 2.413 122.363 119.914 0.061 0.000 2.876 122 V HA 0.699 4.819 4.120 0.000 0.000 0.312 122 V C -0.450 175.929 176.094 0.474 0.000 1.085 122 V CA -0.859 61.535 62.300 0.155 0.000 0.945 122 V CB 2.185 34.044 31.823 0.061 0.000 1.017 122 V HN 0.741 nan 8.190 nan 0.000 0.428 123 M N 5.166 125.041 119.600 0.458 0.000 2.501 123 M HA 0.732 5.212 4.480 0.000 0.000 0.293 123 M C -2.267 174.252 176.300 0.365 0.000 1.192 123 M CA -0.401 55.148 55.300 0.415 0.000 0.886 123 M CB 2.101 34.859 32.600 0.263 0.000 1.710 123 M HN 0.374 nan 8.290 nan 0.000 0.457 124 V N 2.754 122.865 119.914 0.329 0.000 2.667 124 V HA 0.773 4.893 4.120 0.000 0.000 0.308 124 V C -0.145 176.074 176.094 0.208 0.000 1.048 124 V CA -0.478 61.981 62.300 0.266 0.000 0.928 124 V CB 1.807 33.778 31.823 0.247 0.000 1.004 124 V HN 0.974 nan 8.190 nan 0.000 0.444 125 S N 2.591 118.426 115.700 0.224 0.000 2.548 125 S HA 0.925 5.395 4.470 0.000 0.000 0.286 125 S C -0.659 174.058 174.600 0.194 0.000 1.098 125 S CA -0.190 58.151 58.200 0.236 0.000 0.930 125 S CB 2.066 65.506 63.200 0.399 0.000 1.070 125 S HN 1.410 nan 8.310 nan 0.000 0.480 126 A N 1.467 124.326 122.820 0.064 0.000 2.354 126 A HA 0.953 5.273 4.320 0.000 0.000 0.321 126 A C -0.005 177.463 177.584 -0.193 0.000 1.125 126 A CA -0.628 51.394 52.037 -0.026 0.000 0.799 126 A CB 1.646 20.623 19.000 -0.038 0.000 1.293 126 A HN 1.580 nan 8.150 nan 0.000 0.452 127 S N -0.606 114.952 115.700 -0.237 0.000 2.656 127 S HA 0.379 4.850 4.470 0.000 0.000 0.273 127 S C -0.411 174.102 174.600 -0.146 0.000 1.168 127 S CA -0.374 57.626 58.200 -0.334 0.000 0.817 127 S CB 1.102 63.832 63.200 -0.785 0.000 1.146 127 S HN 0.628 nan 8.310 nan 0.000 0.475 128 E N 0.862 120.993 120.200 -0.115 0.000 2.335 128 E HA 0.025 4.375 4.350 0.000 0.000 0.191 128 E C -0.032 176.559 176.600 -0.015 0.000 1.150 128 E CA -0.040 56.331 56.400 -0.048 0.000 1.001 128 E CB 0.030 29.709 29.700 -0.035 0.000 1.127 128 E HN 0.428 nan 8.360 nan 0.000 0.462 129 D N 0.881 121.279 120.400 -0.003 0.000 2.162 129 D HA -0.032 4.608 4.640 0.000 0.000 0.203 129 D C 0.345 176.690 176.300 0.074 0.000 0.967 129 D CA 0.452 54.491 54.000 0.065 0.000 0.840 129 D CB 0.251 41.154 40.800 0.171 0.000 0.972 129 D HN 0.142 nan 8.370 nan 0.000 0.482 130 A N 0.534 123.401 122.820 0.078 0.000 2.478 130 A HA 0.545 4.865 4.320 0.000 0.000 0.327 130 A C -0.402 177.254 177.584 0.120 0.000 1.431 130 A CA -0.283 51.799 52.037 0.076 0.000 1.014 130 A CB 0.214 19.260 19.000 0.077 0.000 1.143 130 A HN 0.035 nan 8.150 nan 0.000 0.532 131 T N 1.875 116.500 114.554 0.118 0.000 2.893 131 T HA 0.564 4.914 4.350 0.000 0.000 0.293 131 T C -0.452 174.319 174.700 0.118 0.000 1.027 131 T CA -0.302 61.871 62.100 0.122 0.000 0.988 131 T CB 1.364 70.315 68.868 0.139 0.000 1.043 131 T HN 0.330 nan 8.240 nan 0.000 0.461 132 I N 2.446 122.998 120.570 -0.031 0.000 2.331 132 I HA 0.376 4.546 4.170 0.000 0.000 0.292 132 I C 0.310 176.353 176.117 -0.124 0.000 0.998 132 I CA -0.226 61.011 61.300 -0.105 0.000 1.267 132 I CB 0.870 38.642 38.000 -0.380 0.000 1.386 132 I HN 0.321 nan 8.210 nan 0.000 0.476 133 K N 4.965 125.326 120.400 -0.066 0.000 2.318 133 K HA 0.762 5.082 4.320 0.000 0.000 0.249 133 K C -1.409 175.006 176.600 -0.309 0.000 0.942 133 K CA -0.885 55.232 56.287 -0.283 0.000 0.808 133 K CB 2.769 34.987 32.500 -0.470 0.000 1.189 133 K HN 0.214 nan 8.250 nan 0.000 0.428 134 V N 2.578 122.187 119.914 -0.508 0.000 2.444 134 V HA 0.399 4.519 4.120 0.000 0.000 0.294 134 V C -1.358 174.386 176.094 -0.583 0.000 1.022 134 V CA -0.904 61.195 62.300 -0.335 0.000 0.850 134 V CB 0.634 32.387 31.823 -0.117 0.000 0.992 134 V HN 0.672 nan 8.190 nan 0.000 0.426 135 W N 1.387 122.680 121.300 -0.011 0.000 2.627 135 W HA 0.583 5.243 4.660 0.000 0.000 0.339 135 W C 0.346 176.850 176.519 -0.024 0.000 1.058 135 W CA -1.118 56.193 57.345 -0.057 0.000 1.223 135 W CB 0.312 29.715 29.460 -0.095 0.000 1.389 135 W HN 0.572 nan 8.180 nan 0.000 0.541 136 D N 1.399 121.843 120.400 0.072 0.000 2.916 136 D HA -0.289 4.351 4.640 0.000 0.000 0.211 136 D C 0.685 176.914 176.300 -0.118 0.000 1.260 136 D CA 1.057 55.023 54.000 -0.058 0.000 0.711 136 D CB -0.742 40.012 40.800 -0.077 0.000 0.915 136 D HN 0.509 nan 8.370 nan 0.000 0.391 137 Y N -0.871 119.382 120.300 -0.077 0.000 2.439 137 Y HA 0.123 4.673 4.550 0.000 0.000 0.292 137 Y C 2.022 177.697 175.900 -0.375 0.000 1.130 137 Y CA 0.908 58.886 58.100 -0.203 0.000 1.254 137 Y CB -0.382 38.028 38.460 -0.082 0.000 1.000 137 Y HN 0.218 nan 8.280 nan 0.000 0.554 138 E N 0.119 119.992 120.200 -0.546 0.000 2.152 138 E HA -0.078 4.272 4.350 0.000 0.000 0.192 138 E C 1.192 177.643 176.600 -0.248 0.000 0.983 138 E CA 1.671 57.876 56.400 -0.325 0.000 0.818 138 E CB 0.143 29.655 29.700 -0.312 0.000 0.758 138 E HN 0.544 nan 8.360 nan 0.000 0.467 139 T N -1.822 112.504 114.554 -0.380 0.000 2.989 139 T HA 0.239 4.589 4.350 0.000 0.000 0.250 139 T C 0.087 174.465 174.700 -0.537 0.000 0.981 139 T CA 0.391 62.294 62.100 -0.328 0.000 0.980 139 T CB 1.296 70.100 68.868 -0.107 0.000 1.133 139 T HN 0.279 nan 8.240 nan 0.000 0.489 140 G N 2.955 111.481 108.800 -0.457 0.000 3.038 140 G HA2 -0.071 3.890 3.960 0.000 0.000 0.241 140 G HA3 -0.071 3.890 3.960 0.000 0.000 0.241 140 G C -1.318 173.606 174.900 0.039 0.000 0.968 140 G CA -0.502 44.444 45.100 -0.257 0.000 0.949 140 G HN 0.346 nan 8.290 nan 0.000 0.394 141 D N 1.408 121.941 120.400 0.222 0.000 2.977 141 D HA 0.275 4.915 4.640 0.000 0.000 0.220 141 D C 0.974 177.424 176.300 0.250 0.000 1.267 141 D CA -0.770 53.399 54.000 0.282 0.000 0.884 141 D CB 0.837 41.718 40.800 0.135 0.000 1.667 141 D HN 0.073 nan 8.370 nan 0.000 0.536 142 F N 1.463 121.413 119.950 -0.001 0.000 2.457 142 F HA -0.199 4.328 4.527 0.000 0.000 0.294 142 F C 2.054 177.560 175.800 -0.490 0.000 1.078 142 F CA 0.913 58.648 58.000 -0.441 0.000 1.484 142 F CB -0.445 38.419 39.000 -0.227 0.000 1.115 142 F HN 0.406 nan 8.300 nan 0.000 0.603 143 E N -0.112 120.006 120.200 -0.137 0.000 2.950 143 E HA -0.349 4.001 4.350 0.000 0.000 0.208 143 E C 1.142 177.629 176.600 -0.190 0.000 0.906 143 E CA 2.132 58.435 56.400 -0.161 0.000 1.607 143 E CB -0.390 29.207 29.700 -0.171 0.000 1.582 143 E HN 0.391 nan 8.360 nan 0.000 0.440 144 R N -0.635 119.713 120.500 -0.253 0.000 2.836 144 R HA 0.397 4.737 4.340 0.000 0.000 0.269 144 R C -1.139 175.021 176.300 -0.233 0.000 1.010 144 R CA -0.240 55.736 56.100 -0.207 0.000 0.930 144 R CB 2.304 32.495 30.300 -0.183 0.000 1.218 144 R HN 0.087 nan 8.270 nan 0.000 0.473 145 T N 1.803 116.278 114.554 -0.131 0.000 2.841 145 T HA 0.476 4.826 4.350 0.000 0.000 0.283 145 T C -0.383 174.294 174.700 -0.039 0.000 1.000 145 T CA -0.746 61.283 62.100 -0.118 0.000 0.977 145 T CB 1.303 70.128 68.868 -0.072 0.000 0.979 145 T HN 0.200 nan 8.240 nan 0.000 0.446 146 L N 3.881 125.006 121.223 -0.164 0.000 2.295 146 L HA 0.479 4.819 4.340 0.000 0.000 0.281 146 L C 0.258 177.032 176.870 -0.160 0.000 1.018 146 L CA -0.893 53.773 54.840 -0.291 0.000 0.841 146 L CB 0.874 42.438 42.059 -0.825 0.000 1.218 146 L HN 0.603 nan 8.230 nan 0.000 0.424 147 K N 1.333 121.754 120.400 0.035 0.000 2.156 147 K HA 0.840 5.160 4.320 0.000 0.000 0.250 147 K C 0.518 177.236 176.600 0.197 0.000 0.955 147 K CA -0.624 55.734 56.287 0.117 0.000 0.855 147 K CB 2.446 35.004 32.500 0.096 0.000 1.101 147 K HN 0.623 nan 8.250 nan 0.000 0.434 148 G N 0.784 109.670 108.800 0.143 0.000 2.870 148 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 148 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 148 G C -0.494 174.363 174.900 -0.071 0.000 0.973 148 G CA -0.543 44.565 45.100 0.014 0.000 0.807 148 G HN 0.625 nan 8.290 nan 0.000 0.573 149 H N 0.563 119.706 119.070 0.121 0.000 2.482 149 H HA 0.502 5.058 4.556 0.000 0.000 0.344 149 H C 1.263 176.619 175.328 0.046 0.000 1.151 149 H CA 0.795 56.888 56.048 0.075 0.000 1.300 149 H CB 1.856 31.677 29.762 0.098 0.000 1.494 149 H HN 0.052 nan 8.280 nan 0.000 0.542 150 T N 0.647 115.308 114.554 0.178 0.000 2.894 150 T HA -0.086 4.264 4.350 0.000 0.000 0.258 150 T C 1.130 175.876 174.700 0.077 0.000 1.043 150 T CA 0.940 63.099 62.100 0.098 0.000 1.141 150 T CB 0.332 69.239 68.868 0.065 0.000 0.873 150 T HN 0.550 nan 8.240 nan 0.000 0.449 151 D N -0.342 120.095 120.400 0.062 0.000 2.766 151 D HA 0.277 4.917 4.640 0.000 0.000 0.284 151 D C 0.112 176.417 176.300 0.007 0.000 1.050 151 D CA 0.417 54.431 54.000 0.023 0.000 0.945 151 D CB 1.088 41.886 40.800 -0.003 0.000 1.272 151 D HN 0.125 nan 8.370 nan 0.000 0.482 152 S N -0.644 115.041 115.700 -0.024 0.000 2.558 152 S HA 0.334 4.804 4.470 0.000 0.000 0.277 152 S C -1.348 173.187 174.600 -0.108 0.000 1.143 152 S CA -0.629 57.547 58.200 -0.041 0.000 0.865 152 S CB 1.917 65.103 63.200 -0.024 0.000 1.102 152 S HN -0.096 nan 8.310 nan 0.000 0.454 153 V N 3.718 123.572 119.914 -0.100 0.000 2.328 153 V HA 0.380 4.500 4.120 0.000 0.000 0.278 153 V C 0.566 176.606 176.094 -0.090 0.000 1.021 153 V CA -0.305 61.907 62.300 -0.147 0.000 0.838 153 V CB 1.248 33.011 31.823 -0.099 0.000 0.999 153 V HN 0.859 nan 8.190 nan 0.000 0.447 154 Q N 2.042 121.793 119.800 -0.082 0.000 2.259 154 Q HA 0.172 4.512 4.340 0.000 0.000 0.201 154 Q C 0.292 176.285 176.000 -0.011 0.000 0.938 154 Q CA 1.072 56.860 55.803 -0.024 0.000 0.872 154 Q CB 0.373 29.114 28.738 0.005 0.000 0.971 154 Q HN 0.884 nan 8.270 nan 0.000 0.494 155 D N -1.573 118.815 120.400 -0.020 0.000 2.581 155 D HA 0.577 5.217 4.640 0.000 0.000 0.232 155 D C -1.508 174.789 176.300 -0.005 0.000 1.143 155 D CA -0.493 53.508 54.000 0.002 0.000 0.881 155 D CB 1.832 42.646 40.800 0.024 0.000 1.500 155 D HN -0.014 nan 8.370 nan 0.000 0.458 156 I N 0.573 121.143 120.570 0.000 0.000 2.827 156 I HA 0.524 4.694 4.170 0.000 0.000 0.298 156 I C -1.580 174.525 176.117 -0.019 0.000 1.235 156 I CA -0.349 60.932 61.300 -0.032 0.000 1.021 156 I CB 1.948 39.904 38.000 -0.074 0.000 1.259 156 I HN 0.264 nan 8.210 nan 0.000 0.427 157 S N 5.480 121.144 115.700 -0.059 0.000 2.626 157 S HA 0.519 4.989 4.470 0.000 0.000 0.275 157 S C -1.254 173.320 174.600 -0.043 0.000 1.175 157 S CA -0.471 57.731 58.200 0.004 0.000 0.982 157 S CB 0.543 63.784 63.200 0.069 0.000 1.093 157 S HN 0.373 nan 8.310 nan 0.000 0.472 158 F N 3.954 123.933 119.950 0.048 0.000 2.389 158 F HA 0.290 4.817 4.527 0.000 0.000 0.337 158 F C 1.331 177.146 175.800 0.024 0.000 1.112 158 F CA -0.008 57.993 58.000 0.002 0.000 1.192 158 F CB 0.756 39.693 39.000 -0.104 0.000 1.185 158 F HN 0.716 nan 8.300 nan 0.000 0.552 159 D N 1.692 122.258 120.400 0.275 0.000 2.398 159 D HA -0.049 4.592 4.640 0.000 0.000 0.247 159 D C 1.042 177.438 176.300 0.159 0.000 1.227 159 D CA -0.158 53.958 54.000 0.193 0.000 0.980 159 D CB 0.273 41.173 40.800 0.167 0.000 1.106 159 D HN 0.722 nan 8.370 nan 0.000 0.493 160 H N 0.077 119.178 119.070 0.052 0.000 2.352 160 H HA -0.126 4.430 4.556 0.000 0.000 0.299 160 H C 1.617 176.924 175.328 -0.034 0.000 1.097 160 H CA 1.792 57.846 56.048 0.010 0.000 1.311 160 H CB 0.281 30.052 29.762 0.015 0.000 1.377 160 H HN 0.363 nan 8.280 nan 0.000 0.504 161 S N -0.821 114.859 115.700 -0.032 0.000 2.453 161 S HA 0.015 4.485 4.470 0.000 0.000 0.231 161 S C 1.417 175.925 174.600 -0.154 0.000 1.005 161 S CA 0.743 58.890 58.200 -0.088 0.000 0.949 161 S CB -0.042 63.177 63.200 0.032 0.000 0.774 161 S HN 0.801 nan 8.310 nan 0.000 0.510 162 G N 1.147 109.823 108.800 -0.207 0.000 2.198 162 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 162 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 162 G C 0.537 175.436 174.900 -0.001 0.000 1.042 162 G CA 0.742 45.558 45.100 -0.473 0.000 0.791 162 G HN 0.471 nan 8.290 nan 0.000 0.502 163 K N -1.321 119.180 120.400 0.168 0.000 2.435 163 K HA 0.487 4.808 4.320 0.000 0.000 0.199 163 K C 0.774 177.585 176.600 0.352 0.000 1.153 163 K CA 0.233 56.694 56.287 0.291 0.000 0.974 163 K CB 0.387 33.008 32.500 0.203 0.000 0.997 163 K HN 0.401 nan 8.250 nan 0.000 0.547 164 L N 1.649 123.061 121.223 0.314 0.000 2.365 164 L HA 0.514 4.854 4.340 0.000 0.000 0.273 164 L C -1.383 175.656 176.870 0.282 0.000 1.000 164 L CA -1.204 53.809 54.840 0.288 0.000 0.819 164 L CB 1.943 44.113 42.059 0.184 0.000 1.284 164 L HN -0.101 nan 8.230 nan 0.000 0.418 165 L N 2.763 124.135 121.223 0.248 0.000 2.381 165 L HA 0.826 5.166 4.340 0.000 0.000 0.274 165 L C -0.367 176.622 176.870 0.198 0.000 0.988 165 L CA -0.081 54.779 54.840 0.033 0.000 0.824 165 L CB 1.691 43.678 42.059 -0.119 0.000 1.263 165 L HN 0.683 nan 8.230 nan 0.000 0.410 166 A N 3.296 126.174 122.820 0.096 0.000 2.306 166 A HA 0.825 5.145 4.320 0.000 0.000 0.314 166 A C -0.249 177.431 177.584 0.160 0.000 1.164 166 A CA 0.057 52.182 52.037 0.147 0.000 0.822 166 A CB 0.801 19.843 19.000 0.070 0.000 1.130 166 A HN 0.862 nan 8.150 nan 0.000 0.496 167 S N 0.023 115.886 115.700 0.272 0.000 2.671 167 S HA 0.757 5.228 4.470 0.000 0.000 0.299 167 S C -0.670 173.993 174.600 0.106 0.000 1.116 167 S CA -0.739 57.604 58.200 0.238 0.000 0.912 167 S CB 1.455 64.977 63.200 0.537 0.000 1.130 167 S HN 1.121 nan 8.310 nan 0.000 0.501 168 C N 1.690 120.966 119.300 -0.040 0.000 2.698 168 C HA 0.950 5.410 4.460 0.000 0.000 0.309 168 C C -0.385 174.445 174.990 -0.267 0.000 1.186 168 C CA 0.133 59.085 59.018 -0.111 0.000 1.474 168 C CB 1.211 28.922 27.740 -0.047 0.000 2.020 168 C HN 1.238 nan 8.230 nan 0.000 0.474 169 S N 1.999 117.549 115.700 -0.250 0.000 2.638 169 S HA 0.727 5.197 4.470 0.000 0.000 0.274 169 S C 0.016 174.535 174.600 -0.134 0.000 1.157 169 S CA 0.077 58.117 58.200 -0.267 0.000 0.826 169 S CB 1.427 64.344 63.200 -0.472 0.000 1.139 169 S HN 1.328 nan 8.310 nan 0.000 0.474 170 A N 0.206 122.962 122.820 -0.107 0.000 2.252 170 A HA 0.138 4.458 4.320 0.000 0.000 0.207 170 A C 0.973 178.498 177.584 -0.098 0.000 1.194 170 A CA 0.675 52.647 52.037 -0.107 0.000 0.809 170 A CB -0.803 18.149 19.000 -0.079 0.000 0.814 170 A HN 0.764 nan 8.150 nan 0.000 0.482 171 D N -0.492 119.880 120.400 -0.047 0.000 2.317 171 D HA -0.023 4.617 4.640 0.000 0.000 0.211 171 D C 0.886 177.192 176.300 0.009 0.000 0.966 171 D CA 0.766 54.769 54.000 0.005 0.000 0.876 171 D CB -0.398 40.454 40.800 0.086 0.000 0.927 171 D HN 0.509 nan 8.370 nan 0.000 0.519 172 M N -0.723 118.869 119.600 -0.013 0.000 3.042 172 M HA -0.133 4.348 4.480 0.000 0.000 0.223 172 M C -0.604 175.727 176.300 0.052 0.000 0.549 172 M CA 0.515 55.838 55.300 0.038 0.000 0.846 172 M CB -2.269 30.371 32.600 0.066 0.000 3.013 172 M HN -0.024 nan 8.290 nan 0.000 0.338 173 T N 0.081 114.631 114.554 -0.008 0.000 2.927 173 T HA 0.840 5.190 4.350 0.000 0.000 0.281 173 T C 0.242 174.866 174.700 -0.127 0.000 0.998 173 T CA -0.704 61.327 62.100 -0.114 0.000 1.019 173 T CB 2.178 71.059 68.868 0.021 0.000 1.061 173 T HN 0.308 nan 8.240 nan 0.000 0.518 174 I N 1.203 121.605 120.570 -0.281 0.000 2.641 174 I HA 0.242 4.412 4.170 0.000 0.000 0.275 174 I C -0.058 175.915 176.117 -0.239 0.000 1.129 174 I CA -0.821 60.331 61.300 -0.247 0.000 1.094 174 I CB 0.990 38.693 38.000 -0.495 0.000 1.232 174 I HN 0.398 nan 8.210 nan 0.000 0.503 175 K N 5.170 125.523 120.400 -0.079 0.000 2.350 175 K HA 0.397 4.717 4.320 0.000 0.000 0.279 175 K C -0.560 175.837 176.600 -0.339 0.000 1.027 175 K CA -0.329 55.736 56.287 -0.370 0.000 0.969 175 K CB 2.015 34.097 32.500 -0.697 0.000 0.954 175 K HN 0.473 nan 8.250 nan 0.000 0.474 176 L N 4.220 125.170 121.223 -0.455 0.000 2.287 176 L HA 0.378 4.718 4.340 0.000 0.000 0.287 176 L C -1.431 175.232 176.870 -0.345 0.000 1.022 176 L CA -0.693 54.002 54.840 -0.241 0.000 0.814 176 L CB 0.523 42.480 42.059 -0.170 0.000 1.217 176 L HN 0.548 nan 8.230 nan 0.000 0.420 177 W N 3.115 124.394 121.300 -0.035 0.000 2.627 177 W HA 0.385 5.045 4.660 0.000 0.000 0.339 177 W C -0.430 176.125 176.519 0.058 0.000 1.058 177 W CA -0.567 56.764 57.345 -0.022 0.000 1.223 177 W CB 1.207 30.656 29.460 -0.019 0.000 1.389 177 W HN 0.452 nan 8.180 nan 0.000 0.541 178 D N 0.843 121.409 120.400 0.278 0.000 2.232 178 D HA 0.212 4.852 4.640 0.000 0.000 0.242 178 D C -0.522 175.952 176.300 0.291 0.000 1.093 178 D CA -0.433 53.715 54.000 0.246 0.000 0.845 178 D CB 0.691 41.574 40.800 0.138 0.000 1.124 178 D HN 0.314 nan 8.370 nan 0.000 0.467 179 F N 2.177 122.260 119.950 0.221 0.000 2.660 179 F HA 0.174 4.702 4.527 0.000 0.000 0.297 179 F C 1.789 177.691 175.800 0.170 0.000 1.132 179 F CA -0.105 58.033 58.000 0.230 0.000 1.372 179 F CB 0.244 39.454 39.000 0.350 0.000 1.003 179 F HN 0.553 nan 8.300 nan 0.000 0.524 180 Q N -0.294 119.640 119.800 0.223 0.000 2.508 180 Q HA 0.008 4.348 4.340 0.000 0.000 0.214 180 Q C 1.777 177.804 176.000 0.045 0.000 0.979 180 Q CA 1.091 56.974 55.803 0.134 0.000 0.911 180 Q CB 0.015 28.821 28.738 0.113 0.000 0.969 180 Q HN 0.687 nan 8.270 nan 0.000 0.504 181 G N -1.048 107.740 108.800 -0.021 0.000 3.033 181 G HA2 -0.236 3.725 3.960 0.000 0.000 0.196 181 G HA3 -0.236 3.725 3.960 0.000 0.000 0.196 181 G C 0.261 175.158 174.900 -0.004 0.000 1.078 181 G CA 0.030 45.035 45.100 -0.160 0.000 0.805 181 G HN 0.314 nan 8.290 nan 0.000 0.472 182 F N 1.910 121.807 119.950 -0.088 0.000 2.294 182 F HA 0.463 4.990 4.527 0.000 0.000 0.241 182 F C 0.854 176.712 175.800 0.096 0.000 1.009 182 F CA 0.560 58.545 58.000 -0.024 0.000 1.165 182 F CB -0.388 38.595 39.000 -0.029 0.000 1.445 182 F HN 0.078 nan 8.300 nan 0.000 0.632 183 E N 1.398 121.618 120.200 0.034 0.000 2.437 183 E HA -0.022 4.328 4.350 0.000 0.000 0.263 183 E C -0.074 176.445 176.600 -0.135 0.000 1.030 183 E CA -0.088 56.229 56.400 -0.138 0.000 0.934 183 E CB 0.416 30.091 29.700 -0.040 0.000 0.943 183 E HN 0.315 nan 8.360 nan 0.000 0.444 184 C N 3.249 122.339 119.300 -0.350 0.000 2.689 184 C HA 0.162 4.622 4.460 0.000 0.000 0.409 184 C C 1.673 176.448 174.990 -0.358 0.000 1.293 184 C CA -0.290 58.362 59.018 -0.611 0.000 2.136 184 C CB -0.828 26.313 27.740 -0.999 0.000 2.719 184 C HN 0.790 nan 8.230 nan 0.000 0.644 185 I N 1.532 121.901 120.570 -0.335 0.000 3.136 185 I HA 0.267 4.437 4.170 0.000 0.000 0.262 185 I C 1.250 177.241 176.117 -0.211 0.000 1.132 185 I CA 0.252 61.431 61.300 -0.201 0.000 1.450 185 I CB -0.176 37.752 38.000 -0.120 0.000 1.315 185 I HN 0.588 nan 8.210 nan 0.000 0.460 186 R N -0.231 120.115 120.500 -0.258 0.000 2.837 186 R HA 0.528 4.869 4.340 0.000 0.000 0.271 186 R C -1.275 174.840 176.300 -0.308 0.000 0.993 186 R CA -0.348 55.617 56.100 -0.224 0.000 0.931 186 R CB 2.477 32.673 30.300 -0.173 0.000 1.206 186 R HN -0.108 nan 8.270 nan 0.000 0.474 187 T N 2.510 116.907 114.554 -0.262 0.000 2.824 187 T HA 0.463 4.813 4.350 0.000 0.000 0.282 187 T C -0.807 173.661 174.700 -0.387 0.000 0.993 187 T CA -0.557 61.330 62.100 -0.355 0.000 0.967 187 T CB 1.218 69.909 68.868 -0.295 0.000 0.960 187 T HN 0.303 nan 8.240 nan 0.000 0.441 188 M N 3.926 123.195 119.600 -0.550 0.000 2.167 188 M HA 0.375 4.855 4.480 0.000 0.000 0.333 188 M C -0.602 175.323 176.300 -0.625 0.000 1.030 188 M CA -0.474 54.506 55.300 -0.533 0.000 0.963 188 M CB 1.177 33.303 32.600 -0.789 0.000 1.589 188 M HN 0.533 nan 8.290 nan 0.000 0.431 189 H N 1.783 120.850 119.070 -0.005 0.000 2.466 189 H HA 0.726 5.282 4.556 0.000 0.000 0.338 189 H C 0.285 175.799 175.328 0.309 0.000 1.091 189 H CA -0.225 55.882 56.048 0.098 0.000 1.207 189 H CB 1.817 31.619 29.762 0.065 0.000 1.466 189 H HN 0.914 nan 8.280 nan 0.000 0.493 190 G N 1.891 110.934 108.800 0.404 0.000 4.253 190 G HA2 -0.092 3.868 3.960 0.000 0.000 0.169 190 G HA3 -0.092 3.868 3.960 0.000 0.000 0.169 190 G C -0.260 174.721 174.900 0.134 0.000 1.295 190 G CA -0.410 44.851 45.100 0.268 0.000 1.021 190 G HN 0.543 nan 8.290 nan 0.000 0.381 191 H N 2.012 121.252 119.070 0.284 0.000 3.134 191 H HA 0.034 4.590 4.556 0.000 0.000 0.326 191 H C 0.271 175.665 175.328 0.108 0.000 1.017 191 H CA 1.081 57.227 56.048 0.165 0.000 1.359 191 H CB 0.992 30.850 29.762 0.159 0.000 1.300 191 H HN 0.341 nan 8.280 nan 0.000 0.596 192 D N 1.106 121.629 120.400 0.206 0.000 2.350 192 D HA 0.001 4.641 4.640 0.000 0.000 0.213 192 D C 0.728 177.114 176.300 0.144 0.000 1.031 192 D CA 0.748 54.830 54.000 0.136 0.000 0.861 192 D CB 0.688 41.548 40.800 0.100 0.000 0.926 192 D HN 0.573 nan 8.370 nan 0.000 0.520 193 H N -0.654 118.418 119.070 0.004 0.000 2.984 193 H HA 0.160 4.716 4.556 0.000 0.000 0.277 193 H C -0.295 174.956 175.328 -0.128 0.000 1.502 193 H CA -0.728 55.268 56.048 -0.087 0.000 1.195 193 H CB 0.770 30.429 29.762 -0.172 0.000 1.866 193 H HN -0.324 nan 8.280 nan 0.000 0.594 194 N N 0.566 119.083 118.700 -0.305 0.000 2.151 194 N HA -0.077 4.663 4.740 0.000 0.000 0.265 194 N C -1.037 174.365 175.510 -0.180 0.000 1.254 194 N CA 0.678 53.595 53.050 -0.221 0.000 0.823 194 N CB 0.313 38.692 38.487 -0.181 0.000 1.061 194 N HN 0.303 nan 8.380 nan 0.000 0.472 195 V N 2.740 122.571 119.914 -0.137 0.000 2.334 195 V HA 0.173 4.293 4.120 0.000 0.000 0.281 195 V C 0.867 176.928 176.094 -0.054 0.000 1.016 195 V CA -0.530 61.672 62.300 -0.163 0.000 0.832 195 V CB 1.117 32.856 31.823 -0.140 0.000 0.999 195 V HN 0.750 nan 8.190 nan 0.000 0.439 196 S N 1.755 117.466 115.700 0.019 0.000 2.554 196 S HA 0.332 4.802 4.470 0.000 0.000 0.226 196 S C 0.463 175.113 174.600 0.084 0.000 0.980 196 S CA -0.258 58.015 58.200 0.121 0.000 0.939 196 S CB 0.397 63.801 63.200 0.341 0.000 0.832 196 S HN 0.625 nan 8.310 nan 0.000 0.486 197 S N -0.025 115.706 115.700 0.052 0.000 2.542 197 S HA 0.651 5.121 4.470 0.000 0.000 0.276 197 S C -1.608 173.035 174.600 0.072 0.000 1.148 197 S CA -0.444 57.794 58.200 0.062 0.000 0.886 197 S CB 1.881 65.126 63.200 0.076 0.000 1.109 197 S HN 0.192 nan 8.310 nan 0.000 0.458 198 V N 3.108 123.068 119.914 0.077 0.000 3.049 198 V HA 0.966 5.086 4.120 0.000 0.000 0.309 198 V C -1.424 174.732 176.094 0.104 0.000 1.148 198 V CA -0.171 62.186 62.300 0.095 0.000 0.990 198 V CB 2.453 34.312 31.823 0.060 0.000 1.039 198 V HN 1.211 nan 8.190 nan 0.000 0.430 199 S N 4.216 119.991 115.700 0.126 0.000 2.562 199 S HA 0.635 5.105 4.470 0.000 0.000 0.274 199 S C -1.163 173.521 174.600 0.139 0.000 1.160 199 S CA -0.601 57.676 58.200 0.129 0.000 0.933 199 S CB 1.213 64.495 63.200 0.137 0.000 1.100 199 S HN 0.575 nan 8.310 nan 0.000 0.468 200 I N 3.691 124.339 120.570 0.130 0.000 2.441 200 I HA 0.239 4.410 4.170 0.000 0.000 0.287 200 I C 0.708 176.904 176.117 0.132 0.000 1.049 200 I CA -0.393 60.989 61.300 0.136 0.000 1.381 200 I CB 0.879 38.958 38.000 0.131 0.000 1.409 200 I HN 0.551 nan 8.210 nan 0.000 0.523 201 M N 7.182 126.866 119.600 0.140 0.000 2.202 201 M HA 0.205 4.685 4.480 0.000 0.000 0.316 201 M C -1.439 174.914 176.300 0.088 0.000 1.138 201 M CA -1.372 53.995 55.300 0.111 0.000 1.151 201 M CB -0.015 32.668 32.600 0.137 0.000 1.422 201 M HN 0.280 nan 8.290 nan 0.000 0.471 202 P HA -0.156 nan 4.420 nan 0.000 0.211 202 P C -0.184 177.122 177.300 0.010 0.000 1.181 202 P CA 1.378 64.481 63.100 0.003 0.000 0.929 202 P CB -0.379 31.293 31.700 -0.047 0.000 0.789 203 N N 0.601 119.314 118.700 0.023 0.000 2.394 203 N HA 0.046 4.786 4.740 0.000 0.000 0.288 203 N C 0.738 176.288 175.510 0.068 0.000 1.272 203 N CA 0.404 53.477 53.050 0.039 0.000 1.004 203 N CB -1.158 37.360 38.487 0.052 0.000 1.393 203 N HN 0.045 nan 8.380 nan 0.000 0.488 204 G N 1.193 110.031 108.800 0.062 0.000 3.106 204 G HA2 -0.142 3.818 3.960 0.000 0.000 0.230 204 G HA3 -0.142 3.818 3.960 0.000 0.000 0.230 204 G C -0.102 174.818 174.900 0.033 0.000 0.949 204 G CA -0.233 44.910 45.100 0.072 0.000 1.827 204 G HN 0.592 nan 8.290 nan 0.000 0.573 205 D N -1.162 119.242 120.400 0.007 0.000 2.500 205 D HA 0.118 4.759 4.640 0.000 0.000 0.217 205 D C 0.323 176.371 176.300 -0.420 0.000 1.159 205 D CA 0.112 54.014 54.000 -0.162 0.000 0.828 205 D CB 0.728 41.428 40.800 -0.166 0.000 1.039 205 D HN 0.395 nan 8.370 nan 0.000 0.512 206 H N -0.254 118.868 119.070 0.086 0.000 2.961 206 H HA 0.494 5.050 4.556 0.000 0.000 0.371 206 H C -0.698 174.719 175.328 0.149 0.000 1.190 206 H CA -0.510 55.608 56.048 0.118 0.000 1.138 206 H CB 2.470 32.295 29.762 0.105 0.000 1.816 206 H HN -0.161 nan 8.280 nan 0.000 0.551 207 I N 1.804 122.585 120.570 0.352 0.000 2.545 207 I HA 0.288 4.458 4.170 0.000 0.000 0.292 207 I C -0.495 175.877 176.117 0.425 0.000 1.040 207 I CA -0.883 60.607 61.300 0.318 0.000 1.068 207 I CB 2.165 40.302 38.000 0.228 0.000 1.251 207 I HN 0.152 nan 8.210 nan 0.000 0.424 208 V N 4.097 124.206 119.914 0.325 0.000 2.555 208 V HA 0.731 4.851 4.120 0.000 0.000 0.302 208 V C -0.249 176.040 176.094 0.326 0.000 1.038 208 V CA -0.532 61.966 62.300 0.329 0.000 0.887 208 V CB 1.490 33.441 31.823 0.213 0.000 0.991 208 V HN 0.819 nan 8.190 nan 0.000 0.434 209 S N 1.849 117.796 115.700 0.412 0.000 2.627 209 S HA 0.991 5.461 4.470 0.000 0.000 0.283 209 S C -0.590 174.167 174.600 0.261 0.000 1.127 209 S CA -0.472 57.946 58.200 0.363 0.000 0.863 209 S CB 2.250 65.812 63.200 0.603 0.000 1.121 209 S HN 1.606 nan 8.310 nan 0.000 0.479 210 A N 0.465 123.330 122.820 0.075 0.000 2.515 210 A HA 0.931 5.251 4.320 0.000 0.000 0.298 210 A C -0.480 177.008 177.584 -0.160 0.000 1.059 210 A CA -0.661 51.380 52.037 0.008 0.000 0.698 210 A CB 1.762 20.804 19.000 0.070 0.000 1.289 210 A HN 1.272 nan 8.150 nan 0.000 0.404 211 S N -0.259 115.343 115.700 -0.163 0.000 2.618 211 S HA 0.474 4.944 4.470 0.000 0.000 0.277 211 S C 0.640 175.089 174.600 -0.253 0.000 1.138 211 S CA -0.602 57.439 58.200 -0.264 0.000 0.844 211 S CB 1.472 64.422 63.200 -0.418 0.000 1.127 211 S HN 0.669 nan 8.310 nan 0.000 0.474 212 R N 0.622 120.803 120.500 -0.531 0.000 2.241 212 R HA -0.089 4.251 4.340 0.000 0.000 0.224 212 R C 0.738 176.875 176.300 -0.271 0.000 1.101 212 R CA 1.205 56.884 56.100 -0.700 0.000 0.995 212 R CB -0.552 29.220 30.300 -0.878 0.000 0.870 212 R HN 0.658 nan 8.270 nan 0.000 0.463 213 D N 0.892 121.222 120.400 -0.115 0.000 2.244 213 D HA -0.206 4.434 4.640 0.000 0.000 0.197 213 D C 0.316 176.636 176.300 0.033 0.000 1.006 213 D CA 1.512 55.520 54.000 0.013 0.000 0.888 213 D CB 0.074 40.952 40.800 0.131 0.000 0.912 213 D HN 0.131 nan 8.370 nan 0.000 0.452 214 K N -2.474 117.949 120.400 0.039 0.000 3.399 214 K HA -0.111 4.209 4.320 0.000 0.000 0.298 214 K C -0.640 176.069 176.600 0.181 0.000 1.326 214 K CA 0.764 57.126 56.287 0.124 0.000 0.874 214 K CB -1.917 30.658 32.500 0.125 0.000 1.403 214 K HN 0.112 nan 8.250 nan 0.000 0.492 215 T N 0.853 115.499 114.554 0.153 0.000 2.887 215 T HA 0.685 5.035 4.350 0.000 0.000 0.288 215 T C -0.256 174.563 174.700 0.199 0.000 1.021 215 T CA -0.757 61.450 62.100 0.179 0.000 1.000 215 T CB 1.741 70.736 68.868 0.211 0.000 1.034 215 T HN 0.125 nan 8.240 nan 0.000 0.467 216 I N 2.416 123.093 120.570 0.179 0.000 2.418 216 I HA 0.484 4.654 4.170 0.000 0.000 0.287 216 I C -0.209 176.056 176.117 0.247 0.000 1.008 216 I CA -0.878 60.554 61.300 0.220 0.000 1.104 216 I CB 1.762 39.785 38.000 0.037 0.000 1.264 216 I HN 0.378 nan 8.210 nan 0.000 0.438 217 K N 5.860 126.413 120.400 0.255 0.000 2.203 217 K HA 0.661 4.981 4.320 0.000 0.000 0.251 217 K C -0.846 175.691 176.600 -0.106 0.000 0.944 217 K CA -0.937 55.280 56.287 -0.115 0.000 0.829 217 K CB 2.682 34.903 32.500 -0.464 0.000 1.125 217 K HN 0.419 nan 8.250 nan 0.000 0.430 218 M N 2.815 122.190 119.600 -0.375 0.000 2.134 218 M HA 0.302 4.783 4.480 0.000 0.000 0.310 218 M C -1.897 174.267 176.300 -0.226 0.000 0.966 218 M CA -0.535 54.690 55.300 -0.126 0.000 0.922 218 M CB 0.947 33.526 32.600 -0.035 0.000 1.537 218 M HN 0.562 nan 8.290 nan 0.000 0.424 219 W N 1.873 123.249 121.300 0.127 0.000 2.520 219 W HA 0.471 5.131 4.660 0.000 0.000 0.323 219 W C 0.216 176.827 176.519 0.152 0.000 1.062 219 W CA -0.610 56.804 57.345 0.115 0.000 1.215 219 W CB 0.608 30.108 29.460 0.067 0.000 1.340 219 W HN 0.529 nan 8.180 nan 0.000 0.516 220 E N 1.395 121.781 120.200 0.310 0.000 2.217 220 E HA 0.138 4.488 4.350 0.000 0.000 0.279 220 E C 0.740 177.354 176.600 0.023 0.000 1.068 220 E CA -0.134 56.321 56.400 0.091 0.000 0.882 220 E CB 1.094 30.826 29.700 0.053 0.000 1.039 220 E HN 0.438 nan 8.360 nan 0.000 0.418 221 V N 4.673 124.556 119.914 -0.051 0.000 2.282 221 V HA -0.334 3.786 4.120 0.000 0.000 0.249 221 V C 2.058 178.114 176.094 -0.064 0.000 1.057 221 V CA 2.512 64.793 62.300 -0.032 0.000 1.032 221 V CB -0.565 31.236 31.823 -0.037 0.000 0.645 221 V HN 0.818 nan 8.190 nan 0.000 0.447 222 Q N -0.195 119.547 119.800 -0.097 0.000 2.403 222 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 222 Q C 1.130 177.032 176.000 -0.163 0.000 0.932 222 Q CA 1.182 56.923 55.803 -0.104 0.000 0.945 222 Q CB 0.042 28.729 28.738 -0.085 0.000 1.045 222 Q HN 0.637 nan 8.270 nan 0.000 0.511 223 T N -3.822 110.596 114.554 -0.227 0.000 2.986 223 T HA 0.340 4.690 4.350 0.000 0.000 0.264 223 T C 1.275 175.716 174.700 -0.431 0.000 0.964 223 T CA -0.061 61.758 62.100 -0.469 0.000 0.895 223 T CB 0.778 69.183 68.868 -0.772 0.000 1.163 223 T HN 0.418 nan 8.240 nan 0.000 0.517 224 G N 1.601 110.318 108.800 -0.137 0.000 2.212 224 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 224 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 224 G C 0.018 175.098 174.900 0.299 0.000 1.002 224 G CA 0.191 45.323 45.100 0.054 0.000 0.729 224 G HN 0.696 nan 8.290 nan 0.000 0.517 225 Y N -1.185 119.219 120.300 0.173 0.000 2.309 225 Y HA 0.381 4.931 4.550 0.000 0.000 0.327 225 Y C 1.403 177.375 175.900 0.120 0.000 1.172 225 Y CA -0.982 57.198 58.100 0.134 0.000 1.280 225 Y CB 0.960 39.452 38.460 0.052 0.000 1.234 225 Y HN 0.188 nan 8.280 nan 0.000 0.512 226 C N 4.118 123.470 119.300 0.087 0.000 2.499 226 C HA 0.298 4.759 4.460 0.000 0.000 0.386 226 C C 1.173 176.010 174.990 -0.255 0.000 1.293 226 C CA -0.243 58.522 59.018 -0.422 0.000 1.884 226 C CB -0.820 26.461 27.740 -0.765 0.000 2.509 226 C HN 0.817 nan 8.230 nan 0.000 0.566 227 V N 4.375 124.127 119.914 -0.270 0.000 3.151 227 V HA 0.267 4.387 4.120 0.000 0.000 0.241 227 V C 0.511 176.456 176.094 -0.248 0.000 1.173 227 V CA 0.847 63.053 62.300 -0.156 0.000 1.154 227 V CB -0.282 31.529 31.823 -0.019 0.000 0.898 227 V HN 0.773 nan 8.190 nan 0.000 0.473 228 K N -0.295 119.885 120.400 -0.367 0.000 2.464 228 K HA 0.669 4.990 4.320 0.000 0.000 0.253 228 K C -1.220 175.012 176.600 -0.613 0.000 0.933 228 K CA -0.167 55.823 56.287 -0.495 0.000 0.801 228 K CB 2.614 34.761 32.500 -0.588 0.000 1.271 228 K HN 0.056 nan 8.250 nan 0.000 0.430 229 T N 2.200 116.385 114.554 -0.615 0.000 2.879 229 T HA 0.437 4.788 4.350 0.000 0.000 0.290 229 T C -1.187 173.181 174.700 -0.554 0.000 0.993 229 T CA -0.609 61.181 62.100 -0.516 0.000 0.975 229 T CB 0.262 68.944 68.868 -0.311 0.000 0.981 229 T HN 0.248 nan 8.240 nan 0.000 0.439 230 F N 2.492 122.267 119.950 -0.292 0.000 2.335 230 F HA 0.327 4.854 4.527 0.000 0.000 0.365 230 F C 1.278 176.927 175.800 -0.252 0.000 1.122 230 F CA -0.794 56.935 58.000 -0.452 0.000 1.151 230 F CB 0.513 38.807 39.000 -1.177 0.000 1.282 230 F HN 0.334 nan 8.300 nan 0.000 0.513 231 T N 2.110 116.727 114.554 0.105 0.000 2.869 231 T HA 0.565 4.915 4.350 0.000 0.000 0.295 231 T C 0.696 175.624 174.700 0.381 0.000 0.987 231 T CA 0.013 62.223 62.100 0.184 0.000 1.109 231 T CB 1.495 70.431 68.868 0.115 0.000 0.932 231 T HN 0.886 nan 8.240 nan 0.000 0.518 232 G N 1.970 110.979 108.800 0.348 0.000 3.364 232 G HA2 0.189 4.149 3.960 0.000 0.000 0.137 232 G HA3 0.189 4.149 3.960 0.000 0.000 0.137 232 G C -0.707 174.257 174.900 0.105 0.000 1.298 232 G CA -0.616 44.672 45.100 0.314 0.000 1.341 232 G HN 0.716 nan 8.290 nan 0.000 0.718 233 H N 0.783 119.991 119.070 0.230 0.000 2.757 233 H HA 0.511 5.067 4.556 0.000 0.000 0.370 233 H C 1.102 176.492 175.328 0.104 0.000 1.172 233 H CA -0.097 56.028 56.048 0.129 0.000 1.426 233 H CB 0.952 30.789 29.762 0.126 0.000 1.438 233 H HN 0.167 nan 8.280 nan 0.000 0.612 234 R N 0.471 121.090 120.500 0.198 0.000 2.310 234 R HA 0.076 4.416 4.340 0.000 0.000 0.202 234 R C -0.403 175.967 176.300 0.116 0.000 0.933 234 R CA 0.418 56.593 56.100 0.125 0.000 1.054 234 R CB 0.235 30.581 30.300 0.077 0.000 0.985 234 R HN 0.672 nan 8.270 nan 0.000 0.489 235 E N -1.211 119.075 120.200 0.144 0.000 2.433 235 E HA 0.069 4.419 4.350 0.000 0.000 0.273 235 E C -0.914 175.777 176.600 0.152 0.000 0.950 235 E CA -0.974 55.500 56.400 0.123 0.000 0.796 235 E CB 0.608 30.362 29.700 0.090 0.000 1.330 235 E HN -0.083 nan 8.360 nan 0.000 0.455 236 W N 2.299 123.566 121.300 -0.054 0.000 2.700 236 W HA -0.109 4.551 4.660 0.000 0.000 0.320 236 W C -0.867 175.562 176.519 -0.149 0.000 0.942 236 W CA 0.340 57.637 57.345 -0.079 0.000 1.117 236 W CB -0.106 29.307 29.460 -0.078 0.000 1.086 236 W HN 0.069 nan 8.180 nan 0.000 0.541 237 V N 9.577 129.691 119.914 0.335 0.000 2.394 237 V HA 0.288 4.408 4.120 0.000 0.000 0.282 237 V C 1.164 177.425 176.094 0.278 0.000 1.031 237 V CA -0.730 61.626 62.300 0.093 0.000 0.881 237 V CB 1.358 33.168 31.823 -0.021 0.000 0.982 237 V HN 0.522 nan 8.190 nan 0.000 0.451 238 R N 2.643 123.175 120.500 0.052 0.000 2.156 238 R HA 0.407 4.747 4.340 0.000 0.000 0.207 238 R C 0.115 176.436 176.300 0.035 0.000 1.040 238 R CA 0.736 56.834 56.100 -0.002 0.000 1.013 238 R CB 0.384 30.573 30.300 -0.186 0.000 0.931 238 R HN 0.667 nan 8.270 nan 0.000 0.465 239 M N -0.216 119.400 119.600 0.027 0.000 2.490 239 M HA 0.234 4.715 4.480 0.000 0.000 0.286 239 M C -1.863 174.481 176.300 0.074 0.000 1.185 239 M CA -0.692 54.636 55.300 0.047 0.000 0.912 239 M CB 2.880 35.494 32.600 0.023 0.000 1.744 239 M HN -0.205 nan 8.290 nan 0.000 0.494 240 V N 0.783 120.757 119.914 0.100 0.000 2.686 240 V HA 0.803 4.923 4.120 0.000 0.000 0.306 240 V C -1.102 175.091 176.094 0.165 0.000 1.065 240 V CA -0.861 61.513 62.300 0.124 0.000 0.894 240 V CB 1.945 33.829 31.823 0.102 0.000 1.004 240 V HN 0.839 nan 8.190 nan 0.000 0.424 241 R N 3.354 123.997 120.500 0.239 0.000 2.621 241 R HA 0.663 5.003 4.340 0.000 0.000 0.284 241 R C -3.047 173.468 176.300 0.359 0.000 0.998 241 R CA -2.049 54.246 56.100 0.326 0.000 0.895 241 R CB 3.003 33.573 30.300 0.450 0.000 1.195 241 R HN 0.511 nan 8.270 nan 0.000 0.450 242 P HA 0.139 nan 4.420 nan 0.000 0.276 242 P C -0.729 176.264 177.300 -0.513 0.000 1.261 242 P CA -0.560 62.504 63.100 -0.060 0.000 0.800 242 P CB 0.689 32.362 31.700 -0.045 0.000 1.066 243 N N -0.344 117.910 118.700 -0.744 0.000 2.421 243 N HA 0.039 4.779 4.740 0.000 0.000 0.285 243 N C 1.201 176.338 175.510 -0.623 0.000 1.027 243 N CA -0.393 51.867 53.050 -1.318 0.000 0.918 243 N CB 0.758 38.562 38.487 -1.139 0.000 1.152 243 N HN 0.298 nan 8.380 nan 0.000 0.485 244 Q N 1.719 121.224 119.800 -0.492 0.000 2.188 244 Q HA -0.334 4.006 4.340 0.000 0.000 0.217 244 Q C 0.239 176.135 176.000 -0.174 0.000 1.018 244 Q CA 2.339 58.011 55.803 -0.218 0.000 0.910 244 Q CB -0.150 28.518 28.738 -0.116 0.000 0.979 244 Q HN 0.765 nan 8.270 nan 0.000 0.413 245 D N -1.890 118.399 120.400 -0.186 0.000 2.350 245 D HA -0.033 4.607 4.640 0.000 0.000 0.216 245 D C 1.169 177.400 176.300 -0.114 0.000 0.968 245 D CA 1.262 55.186 54.000 -0.127 0.000 0.894 245 D CB -0.244 40.494 40.800 -0.104 0.000 0.909 245 D HN 0.607 nan 8.370 nan 0.000 0.520 246 G N -0.861 107.849 108.800 -0.150 0.000 2.225 246 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 246 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 246 G C 1.350 176.202 174.900 -0.081 0.000 0.988 246 G CA 1.009 46.050 45.100 -0.098 0.000 0.625 246 G HN 0.401 nan 8.290 nan 0.000 0.527 247 T N -0.385 114.113 114.554 -0.094 0.000 2.995 247 T HA 0.462 4.812 4.350 0.000 0.000 0.269 247 T C 0.995 175.679 174.700 -0.027 0.000 1.091 247 T CA 1.273 63.344 62.100 -0.049 0.000 1.128 247 T CB 0.392 69.235 68.868 -0.042 0.000 0.891 247 T HN 0.490 nan 8.240 nan 0.000 0.492 248 L N -0.437 120.744 121.223 -0.071 0.000 2.350 248 L HA 0.740 5.080 4.340 0.000 0.000 0.260 248 L C -1.323 175.587 176.870 0.067 0.000 1.015 248 L CA -1.395 53.457 54.840 0.021 0.000 0.821 248 L CB 2.507 44.612 42.059 0.076 0.000 1.370 248 L HN -0.032 nan 8.230 nan 0.000 0.416 249 I N 1.004 121.700 120.570 0.209 0.000 2.582 249 I HA 0.695 4.865 4.170 0.000 0.000 0.292 249 I C -0.782 175.580 176.117 0.408 0.000 1.066 249 I CA -0.171 61.276 61.300 0.245 0.000 1.053 249 I CB 2.031 40.013 38.000 -0.029 0.000 1.241 249 I HN 0.589 nan 8.210 nan 0.000 0.421 250 A N 5.245 128.332 122.820 0.444 0.000 2.271 250 A HA 0.775 5.096 4.320 0.000 0.000 0.317 250 A C -0.350 177.355 177.584 0.202 0.000 1.245 250 A CA -0.263 51.922 52.037 0.246 0.000 0.857 250 A CB 0.615 19.624 19.000 0.016 0.000 1.175 250 A HN 0.716 nan 8.150 nan 0.000 0.512 251 S N 0.545 116.392 115.700 0.246 0.000 2.681 251 S HA 0.787 5.257 4.470 0.000 0.000 0.299 251 S C -0.472 174.225 174.600 0.161 0.000 1.113 251 S CA -0.753 57.615 58.200 0.280 0.000 1.013 251 S CB 1.597 65.181 63.200 0.641 0.000 1.076 251 S HN 1.178 nan 8.310 nan 0.000 0.534 252 C N 1.719 121.054 119.300 0.058 0.000 2.811 252 C HA 0.869 5.329 4.460 0.000 0.000 0.352 252 C C -0.585 174.302 174.990 -0.172 0.000 1.098 252 C CA 0.133 59.117 59.018 -0.057 0.000 1.295 252 C CB 0.829 28.531 27.740 -0.063 0.000 1.758 252 C HN 1.305 nan 8.230 nan 0.000 0.488 253 S N 3.352 118.934 115.700 -0.196 0.000 2.643 253 S HA 0.461 4.931 4.470 0.000 0.000 0.270 253 S C -0.118 174.373 174.600 -0.182 0.000 1.166 253 S CA -0.631 57.422 58.200 -0.245 0.000 0.815 253 S CB 1.212 64.141 63.200 -0.452 0.000 1.139 253 S HN 0.598 nan 8.310 nan 0.000 0.472 254 N N 1.522 120.136 118.700 -0.142 0.000 2.457 254 N HA 0.030 4.770 4.740 0.000 0.000 0.180 254 N C 0.718 176.183 175.510 -0.075 0.000 1.050 254 N CA 1.066 54.039 53.050 -0.129 0.000 0.906 254 N CB -0.210 38.230 38.487 -0.078 0.000 0.968 254 N HN 0.767 nan 8.380 nan 0.000 0.445 255 D N 0.526 120.913 120.400 -0.023 0.000 2.332 255 D HA -0.076 4.565 4.640 0.000 0.000 0.244 255 D C -0.300 175.997 176.300 -0.004 0.000 1.136 255 D CA 0.079 54.083 54.000 0.006 0.000 0.884 255 D CB -0.331 40.511 40.800 0.069 0.000 0.906 255 D HN 0.126 nan 8.370 nan 0.000 0.520 256 Q N -1.718 118.059 119.800 -0.038 0.000 2.489 256 Q HA -0.148 4.192 4.340 0.000 0.000 0.259 256 Q C -0.481 175.538 176.000 0.032 0.000 0.934 256 Q CA 1.201 56.993 55.803 -0.019 0.000 1.131 256 Q CB -2.291 26.445 28.738 -0.004 0.000 1.472 256 Q HN 0.307 nan 8.270 nan 0.000 0.560 257 T N -0.408 114.160 114.554 0.023 0.000 2.908 257 T HA 0.671 5.021 4.350 0.000 0.000 0.290 257 T C -0.859 173.844 174.700 0.006 0.000 1.034 257 T CA -0.531 61.588 62.100 0.031 0.000 1.010 257 T CB 1.822 70.725 68.868 0.059 0.000 1.068 257 T HN 0.008 nan 8.240 nan 0.000 0.481 258 V N 4.511 124.365 119.914 -0.100 0.000 2.444 258 V HA 0.552 4.672 4.120 0.000 0.000 0.294 258 V C -0.082 175.879 176.094 -0.221 0.000 1.022 258 V CA -0.814 61.392 62.300 -0.156 0.000 0.850 258 V CB 1.633 33.275 31.823 -0.302 0.000 0.992 258 V HN 0.702 nan 8.190 nan 0.000 0.426 259 R N 3.112 123.546 120.500 -0.111 0.000 2.460 259 R HA 0.707 5.048 4.340 0.000 0.000 0.303 259 R C -1.334 174.812 176.300 -0.257 0.000 0.968 259 R CA -0.691 55.216 56.100 -0.322 0.000 0.889 259 R CB 2.421 32.381 30.300 -0.567 0.000 1.123 259 R HN 0.467 nan 8.270 nan 0.000 0.455 260 V N 3.859 123.563 119.914 -0.350 0.000 2.334 260 V HA 0.300 4.420 4.120 0.000 0.000 0.281 260 V C -0.925 175.065 176.094 -0.174 0.000 1.016 260 V CA -0.699 61.518 62.300 -0.138 0.000 0.832 260 V CB 0.817 32.567 31.823 -0.121 0.000 0.999 260 V HN 0.631 nan 8.190 nan 0.000 0.439 261 W N 3.258 124.505 121.300 -0.088 0.000 2.570 261 W HA 0.639 5.300 4.660 0.000 0.000 0.337 261 W C -0.219 176.264 176.519 -0.060 0.000 1.067 261 W CA -0.963 56.307 57.345 -0.124 0.000 1.229 261 W CB 1.135 30.391 29.460 -0.341 0.000 1.355 261 W HN 0.232 nan 8.180 nan 0.000 0.555 262 V N 3.620 123.672 119.914 0.231 0.000 2.427 262 V HA -0.059 4.061 4.120 0.000 0.000 0.268 262 V C 0.931 177.154 176.094 0.215 0.000 1.046 262 V CA -0.117 62.285 62.300 0.169 0.000 0.970 262 V CB 0.731 32.628 31.823 0.124 0.000 1.001 262 V HN 0.719 nan 8.190 nan 0.000 0.476 263 V N 5.276 125.281 119.914 0.151 0.000 2.324 263 V HA -0.271 3.849 4.120 0.000 0.000 0.250 263 V C 2.305 178.499 176.094 0.166 0.000 1.060 263 V CA 2.826 65.231 62.300 0.176 0.000 1.042 263 V CB -0.184 31.686 31.823 0.078 0.000 0.650 263 V HN 1.016 nan 8.190 nan 0.000 0.450 264 A N -0.962 121.917 122.820 0.099 0.000 1.874 264 A HA -0.102 4.218 4.320 0.000 0.000 0.214 264 A C 2.214 179.837 177.584 0.064 0.000 1.189 264 A CA 1.939 54.009 52.037 0.055 0.000 0.615 264 A CB -0.693 18.326 19.000 0.031 0.000 0.830 264 A HN 0.560 nan 8.150 nan 0.000 0.443 265 T N -0.175 114.435 114.554 0.093 0.000 3.081 265 T HA 0.099 4.449 4.350 0.000 0.000 0.250 265 T C 0.919 175.699 174.700 0.133 0.000 1.100 265 T CA 0.673 62.824 62.100 0.084 0.000 1.038 265 T CB -0.057 68.852 68.868 0.067 0.000 0.962 265 T HN 0.766 nan 8.240 nan 0.000 0.516 266 K N 1.382 121.928 120.400 0.243 0.000 3.274 266 K HA -0.316 4.005 4.320 0.000 0.000 0.305 266 K C -0.090 176.768 176.600 0.431 0.000 1.225 266 K CA 1.608 58.148 56.287 0.422 0.000 0.904 266 K CB -2.293 30.323 32.500 0.193 0.000 1.227 266 K HN 0.709 nan 8.250 nan 0.000 0.453 267 E N 0.820 121.175 120.200 0.258 0.000 2.369 267 E HA 0.310 4.661 4.350 0.000 0.000 0.255 267 E C -0.022 176.645 176.600 0.113 0.000 1.172 267 E CA -0.339 56.154 56.400 0.156 0.000 0.932 267 E CB 1.309 31.050 29.700 0.069 0.000 1.040 267 E HN 0.475 nan 8.360 nan 0.000 0.454 268 C N 2.777 122.019 119.300 -0.097 0.000 2.344 268 C HA 0.450 4.910 4.460 0.000 0.000 0.326 268 C C 0.976 175.828 174.990 -0.231 0.000 1.201 268 C CA -0.787 58.049 59.018 -0.302 0.000 1.410 268 C CB 0.726 27.968 27.740 -0.831 0.000 2.070 268 C HN 0.881 nan 8.230 nan 0.000 0.445 269 K N 2.654 122.960 120.400 -0.157 0.000 2.103 269 K HA 0.027 4.348 4.320 0.000 0.000 0.207 269 K C 0.900 177.404 176.600 -0.161 0.000 1.048 269 K CA 1.585 57.801 56.287 -0.118 0.000 0.930 269 K CB 0.120 32.580 32.500 -0.067 0.000 0.716 269 K HN 0.925 nan 8.250 nan 0.000 0.444 270 A N 0.697 123.378 122.820 -0.232 0.000 2.515 270 A HA 0.418 4.738 4.320 0.000 0.000 0.298 270 A C -1.452 175.933 177.584 -0.332 0.000 1.059 270 A CA -0.617 51.270 52.037 -0.250 0.000 0.698 270 A CB 1.727 20.586 19.000 -0.235 0.000 1.289 270 A HN 0.087 nan 8.150 nan 0.000 0.404 271 E N 1.757 121.785 120.200 -0.287 0.000 2.182 271 E HA 0.491 4.841 4.350 0.000 0.000 0.258 271 E C -1.464 174.973 176.600 -0.271 0.000 0.879 271 E CA -0.361 55.866 56.400 -0.287 0.000 0.754 271 E CB 1.007 30.570 29.700 -0.228 0.000 1.162 271 E HN 0.620 nan 8.360 nan 0.000 0.419 272 L N 4.886 125.875 121.223 -0.391 0.000 2.261 272 L HA 0.365 4.706 4.340 0.000 0.000 0.289 272 L C 1.541 178.279 176.870 -0.220 0.000 1.059 272 L CA -0.421 54.084 54.840 -0.558 0.000 0.816 272 L CB 0.743 41.945 42.059 -1.428 0.000 1.191 272 L HN 0.431 nan 8.230 nan 0.000 0.431 273 R N 1.411 121.919 120.500 0.014 0.000 2.175 273 R HA 0.054 4.394 4.340 0.000 0.000 0.202 273 R C 0.610 177.013 176.300 0.172 0.000 1.018 273 R CA 0.440 56.587 56.100 0.079 0.000 1.029 273 R CB 0.477 30.802 30.300 0.042 0.000 0.959 273 R HN 0.625 nan 8.270 nan 0.000 0.480 274 E N 1.194 121.555 120.200 0.267 0.000 2.379 274 E HA -0.028 4.322 4.350 0.000 0.000 0.209 274 E C -0.337 176.287 176.600 0.041 0.000 1.284 274 E CA 0.230 56.705 56.400 0.126 0.000 1.333 274 E CB -0.139 29.585 29.700 0.040 0.000 1.307 274 E HN 0.201 nan 8.360 nan 0.000 0.441 275 H N 0.413 119.565 119.070 0.137 0.000 2.463 275 H HA 0.271 4.827 4.556 0.000 0.000 0.332 275 H C 0.981 176.334 175.328 0.043 0.000 1.127 275 H CA -0.222 55.876 56.048 0.084 0.000 1.238 275 H CB 1.231 31.050 29.762 0.096 0.000 1.478 275 H HN 0.060 nan 8.280 nan 0.000 0.499 276 R N 0.558 121.185 120.500 0.212 0.000 2.254 276 R HA 0.040 4.380 4.340 0.000 0.000 0.195 276 R C 0.206 176.570 176.300 0.107 0.000 0.957 276 R CA 0.364 56.538 56.100 0.122 0.000 1.024 276 R CB 0.568 30.932 30.300 0.107 0.000 0.952 276 R HN 0.503 nan 8.270 nan 0.000 0.484 277 H N -1.248 117.840 119.070 0.030 0.000 2.960 277 H HA 0.167 4.724 4.556 0.000 0.000 0.323 277 H C -0.798 174.429 175.328 -0.169 0.000 1.326 277 H CA -0.816 55.191 56.048 -0.069 0.000 1.124 277 H CB 1.466 31.182 29.762 -0.078 0.000 1.853 277 H HN -0.297 nan 8.280 nan 0.000 0.536 278 V N 2.396 122.386 119.914 0.125 0.000 2.726 278 V HA -0.084 4.036 4.120 0.000 0.000 0.304 278 V C 0.386 176.310 176.094 -0.284 0.000 1.115 278 V CA 0.337 62.554 62.300 -0.138 0.000 1.264 278 V CB -0.214 31.463 31.823 -0.243 0.000 0.867 278 V HN 0.336 nan 8.190 nan 0.000 0.498 279 V N 4.683 124.420 119.914 -0.295 0.000 2.432 279 V HA 0.311 4.431 4.120 0.000 0.000 0.275 279 V C 0.825 176.740 176.094 -0.298 0.000 1.043 279 V CA -0.353 61.740 62.300 -0.345 0.000 0.925 279 V CB 1.200 32.851 31.823 -0.287 0.000 0.985 279 V HN 0.958 nan 8.190 nan 0.000 0.466 280 E N 1.395 121.425 120.200 -0.282 0.000 2.490 280 E HA 0.212 4.562 4.350 0.000 0.000 0.209 280 E C -0.343 176.165 176.600 -0.152 0.000 0.971 280 E CA 0.264 56.521 56.400 -0.239 0.000 0.988 280 E CB 1.063 30.615 29.700 -0.248 0.000 1.029 280 E HN 0.788 nan 8.360 nan 0.000 0.496 281 C N 0.880 120.099 119.300 -0.134 0.000 2.888 281 C HA 0.651 5.111 4.460 0.000 0.000 0.308 281 C C -0.704 174.248 174.990 -0.063 0.000 1.213 281 C CA -0.943 58.026 59.018 -0.081 0.000 1.461 281 C CB 1.158 28.849 27.740 -0.082 0.000 1.934 281 C HN 0.193 nan 8.230 nan 0.000 0.474 282 I N 0.290 120.843 120.570 -0.030 0.000 2.775 282 I HA 0.708 4.878 4.170 0.000 0.000 0.295 282 I C -0.554 175.575 176.117 0.019 0.000 1.287 282 I CA -0.214 61.063 61.300 -0.038 0.000 1.029 282 I CB 1.896 39.842 38.000 -0.091 0.000 1.282 282 I HN 0.460 nan 8.210 nan 0.000 0.426 283 S N 2.616 118.325 115.700 0.014 0.000 2.549 283 S HA 0.619 5.089 4.470 0.000 0.000 0.280 283 S C -1.580 173.109 174.600 0.148 0.000 1.109 283 S CA -0.510 57.781 58.200 0.151 0.000 0.905 283 S CB 1.477 64.786 63.200 0.181 0.000 1.081 283 S HN 0.528 nan 8.310 nan 0.000 0.477 284 W N 1.777 123.202 121.300 0.209 0.000 2.381 284 W HA 0.669 5.329 4.660 0.000 0.000 0.329 284 W C 0.371 177.047 176.519 0.263 0.000 1.157 284 W CA -0.545 56.928 57.345 0.215 0.000 1.240 284 W CB 0.565 30.110 29.460 0.141 0.000 1.199 284 W HN 0.707 nan 8.180 nan 0.000 0.579 285 A N 4.340 127.437 122.820 0.462 0.000 2.401 285 A HA 0.534 4.854 4.320 0.000 0.000 0.259 285 A C -1.922 175.692 177.584 0.050 0.000 1.103 285 A CA -0.835 51.246 52.037 0.074 0.000 0.789 285 A CB -0.165 18.911 19.000 0.126 0.000 1.035 285 A HN 0.496 nan 8.150 nan 0.000 0.491 286 P HA 0.206 nan 4.420 nan 0.000 0.315 286 P C -0.347 176.941 177.300 -0.019 0.000 1.370 286 P CA -0.337 62.749 63.100 -0.024 0.000 0.854 286 P CB 0.041 31.740 31.700 -0.002 0.000 2.140 287 E N 0.640 120.836 120.200 -0.006 0.000 2.148 287 E HA 0.256 4.606 4.350 0.000 0.000 0.308 287 E C -0.561 176.048 176.600 0.014 0.000 1.278 287 E CA -0.100 56.309 56.400 0.015 0.000 1.368 287 E CB -1.118 28.594 29.700 0.020 0.000 1.229 287 E HN 0.283 nan 8.360 nan 0.000 0.494 288 S N -0.465 115.254 115.700 0.031 0.000 2.762 288 S HA 0.034 4.504 4.470 0.000 0.000 0.217 288 S C 0.525 175.203 174.600 0.131 0.000 0.752 288 S CA -0.582 57.695 58.200 0.128 0.000 1.029 288 S CB -0.255 62.989 63.200 0.072 0.000 1.502 288 S HN 0.151 nan 8.310 nan 0.000 0.510 289 S N 1.379 117.139 115.700 0.099 0.000 2.595 289 S HA 0.005 4.475 4.470 0.000 0.000 0.235 289 S C 1.293 175.917 174.600 0.040 0.000 0.974 289 S CA 0.633 58.872 58.200 0.064 0.000 0.942 289 S CB -0.847 62.463 63.200 0.183 0.000 0.766 289 S HN 0.845 nan 8.310 nan 0.000 0.536 290 Y N 2.419 122.692 120.300 -0.045 0.000 2.333 290 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 290 Y C 2.219 178.074 175.900 -0.075 0.000 1.144 290 Y CA 1.090 59.162 58.100 -0.047 0.000 1.228 290 Y CB -0.854 37.581 38.460 -0.043 0.000 0.985 290 Y HN 0.328 nan 8.280 nan 0.000 0.542 291 S N -0.222 115.098 115.700 -0.634 0.000 2.423 291 S HA -0.341 4.129 4.470 0.000 0.000 0.238 291 S C 2.165 176.487 174.600 -0.462 0.000 1.028 291 S CA 1.476 59.286 58.200 -0.651 0.000 1.000 291 S CB -1.249 61.838 63.200 -0.188 0.000 0.797 291 S HN 0.652 nan 8.310 nan 0.000 0.487 292 S N 1.832 117.303 115.700 -0.383 0.000 2.425 292 S HA -0.253 4.217 4.470 0.000 0.000 0.256 292 S C 1.580 176.066 174.600 -0.189 0.000 1.101 292 S CA 2.020 60.081 58.200 -0.232 0.000 1.188 292 S CB -0.939 62.198 63.200 -0.105 0.000 1.085 292 S HN 0.684 nan 8.310 nan 0.000 0.439 293 I N 0.552 120.992 120.570 -0.217 0.000 2.242 293 I HA -0.384 3.786 4.170 0.000 0.000 0.242 293 I C 2.456 178.489 176.117 -0.140 0.000 0.998 293 I CA 1.948 63.147 61.300 -0.170 0.000 1.283 293 I CB -0.539 37.337 38.000 -0.207 0.000 0.985 293 I HN 0.281 nan 8.210 nan 0.000 0.415 294 S N -1.169 114.424 115.700 -0.177 0.000 2.423 294 S HA -0.089 4.381 4.470 0.000 0.000 0.231 294 S C 0.849 175.404 174.600 -0.076 0.000 1.014 294 S CA 1.012 59.140 58.200 -0.119 0.000 0.965 294 S CB -0.093 63.035 63.200 -0.121 0.000 0.785 294 S HN 0.385 nan 8.310 nan 0.000 0.495 295 E N -0.758 119.397 120.200 -0.074 0.000 2.768 295 E HA 0.414 4.764 4.350 0.000 0.000 0.290 295 E C -0.782 175.804 176.600 -0.023 0.000 1.100 295 E CA -0.090 56.287 56.400 -0.039 0.000 0.768 295 E CB 1.284 30.968 29.700 -0.026 0.000 1.501 295 E HN 0.235 nan 8.360 nan 0.000 0.384 296 A N 1.903 124.711 122.820 -0.020 0.000 2.469 296 A HA 0.219 4.539 4.320 0.000 0.000 0.245 296 A C 0.920 178.511 177.584 0.012 0.000 1.221 296 A CA 0.080 52.115 52.037 -0.002 0.000 0.946 296 A CB 0.429 19.418 19.000 -0.018 0.000 1.049 296 A HN 0.370 nan 8.150 nan 0.000 0.529 297 T N -1.555 113.004 114.554 0.007 0.000 2.900 297 T HA 0.609 4.959 4.350 0.000 0.000 0.326 297 T C 1.361 176.072 174.700 0.017 0.000 1.145 297 T CA 0.384 62.490 62.100 0.010 0.000 0.963 297 T CB 0.722 69.592 68.868 0.003 0.000 1.512 297 T HN 1.275 nan 8.240 nan 0.000 0.552 298 G N -0.431 108.377 108.800 0.014 0.000 1.819 298 G HA2 0.139 4.099 3.960 0.000 0.000 0.217 298 G HA3 0.139 4.099 3.960 0.000 0.000 0.217 298 G C -0.120 174.789 174.900 0.014 0.000 1.982 298 G CA 0.186 45.295 45.100 0.016 0.000 1.468 298 G HN 1.058 nan 8.290 nan 0.000 0.474 299 S N 0.045 115.755 115.700 0.017 0.000 2.606 299 S HA 0.672 5.142 4.470 0.000 0.000 0.290 299 S C 0.045 174.655 174.600 0.017 0.000 1.103 299 S CA 1.297 59.505 58.200 0.014 0.000 0.870 299 S CB 0.716 63.922 63.200 0.011 0.000 1.077 299 S HN 2.450 nan 8.310 nan 0.000 0.448 309 P HA 0.745 nan 4.420 nan 0.000 0.298 309 P C -1.507 175.415 177.300 -0.630 0.000 1.314 309 P CA -0.557 62.361 63.100 -0.303 0.000 0.854 309 P CB 1.136 32.826 31.700 -0.016 0.000 1.019 310 F N 2.609 122.680 119.950 0.202 0.000 2.551 310 F HA 0.656 5.183 4.527 0.000 0.000 0.316 310 F C 0.235 176.102 175.800 0.113 0.000 1.089 310 F CA -0.930 57.164 58.000 0.156 0.000 0.915 310 F CB 2.168 41.266 39.000 0.163 0.000 1.186 310 F HN 0.190 nan 8.300 nan 0.000 0.456 311 L N 1.862 123.227 121.223 0.236 0.000 2.505 311 L HA 0.824 5.164 4.340 0.000 0.000 0.259 311 L C -2.067 174.936 176.870 0.222 0.000 0.952 311 L CA -1.145 53.713 54.840 0.029 0.000 0.840 311 L CB 2.401 44.187 42.059 -0.454 0.000 1.358 311 L HN 0.587 nan 8.230 nan 0.000 0.409 312 L N 1.413 122.703 121.223 0.111 0.000 2.319 312 L HA 0.660 5.000 4.340 0.000 0.000 0.281 312 L C 0.092 177.011 176.870 0.082 0.000 1.005 312 L CA -0.744 54.152 54.840 0.093 0.000 0.828 312 L CB 1.747 43.740 42.059 -0.109 0.000 1.227 312 L HN 0.735 nan 8.230 nan 0.000 0.415 313 S N 0.967 116.818 115.700 0.252 0.000 2.464 313 S HA 0.566 5.036 4.470 0.000 0.000 0.313 313 S C 0.479 175.148 174.600 0.114 0.000 1.078 313 S CA -0.509 57.818 58.200 0.212 0.000 1.096 313 S CB 0.695 64.149 63.200 0.423 0.000 1.032 313 S HN 0.823 nan 8.310 nan 0.000 0.498 314 G N 1.475 110.246 108.800 -0.050 0.000 2.503 314 G HA2 0.510 4.470 3.960 0.000 0.000 0.257 314 G HA3 0.510 4.470 3.960 0.000 0.000 0.257 314 G C -0.287 174.489 174.900 -0.207 0.000 1.214 314 G CA -0.438 44.594 45.100 -0.113 0.000 0.839 314 G HN 0.808 nan 8.290 nan 0.000 0.559 315 S N -0.592 114.991 115.700 -0.196 0.000 2.752 315 S HA 0.392 4.862 4.470 0.000 0.000 0.284 315 S C 1.158 175.623 174.600 -0.225 0.000 1.189 315 S CA -0.741 57.289 58.200 -0.285 0.000 0.835 315 S CB 1.075 64.006 63.200 -0.449 0.000 1.192 315 S HN 0.508 nan 8.310 nan 0.000 0.506 316 R N 0.543 120.817 120.500 -0.375 0.000 2.153 316 R HA 0.017 4.357 4.340 0.000 0.000 0.218 316 R C 0.781 177.043 176.300 -0.063 0.000 1.072 316 R CA 0.935 56.718 56.100 -0.529 0.000 0.990 316 R CB -0.643 28.957 30.300 -1.166 0.000 0.889 316 R HN 0.570 nan 8.270 nan 0.000 0.452 317 D N 1.016 121.405 120.400 -0.018 0.000 2.220 317 D HA -0.190 4.450 4.640 0.000 0.000 0.198 317 D C 0.681 177.044 176.300 0.104 0.000 1.001 317 D CA 1.494 55.559 54.000 0.108 0.000 0.875 317 D CB 0.120 41.055 40.800 0.226 0.000 0.921 317 D HN 0.148 nan 8.370 nan 0.000 0.454 318 K N -3.070 117.385 120.400 0.092 0.000 3.612 318 K HA -0.130 4.190 4.320 0.000 0.000 0.260 318 K C -0.134 176.502 176.600 0.060 0.000 1.072 318 K CA 1.302 57.644 56.287 0.091 0.000 1.056 318 K CB -1.640 30.918 32.500 0.097 0.000 1.294 318 K HN 0.309 nan 8.250 nan 0.000 0.532 319 T N 0.173 114.765 114.554 0.063 0.000 2.733 319 T HA 0.653 5.003 4.350 0.000 0.000 0.294 319 T C 0.279 174.988 174.700 0.015 0.000 0.956 319 T CA -0.762 61.350 62.100 0.021 0.000 0.987 319 T CB 0.776 69.657 68.868 0.021 0.000 0.920 319 T HN 0.143 nan 8.240 nan 0.000 0.470 320 I N 3.562 124.026 120.570 -0.177 0.000 2.517 320 I HA 0.211 4.381 4.170 0.000 0.000 0.285 320 I C 0.877 176.876 176.117 -0.197 0.000 1.106 320 I CA 0.040 61.205 61.300 -0.225 0.000 1.402 320 I CB 0.395 38.098 38.000 -0.494 0.000 1.399 320 I HN 0.468 nan 8.210 nan 0.000 0.535 321 K N 6.791 127.147 120.400 -0.074 0.000 2.156 321 K HA 0.667 4.987 4.320 0.000 0.000 0.250 321 K C -0.675 175.764 176.600 -0.269 0.000 0.955 321 K CA -0.895 55.239 56.287 -0.254 0.000 0.855 321 K CB 2.027 34.290 32.500 -0.395 0.000 1.101 321 K HN 0.488 nan 8.250 nan 0.000 0.434 322 M N 1.740 121.050 119.600 -0.484 0.000 2.535 322 M HA 0.441 4.921 4.480 0.000 0.000 0.314 322 M C -1.815 174.250 176.300 -0.392 0.000 1.153 322 M CA -0.591 54.556 55.300 -0.256 0.000 0.924 322 M CB 1.572 34.097 32.600 -0.124 0.000 1.710 322 M HN 0.588 nan 8.290 nan 0.000 0.451 323 W N 0.983 122.337 121.300 0.091 0.000 3.296 323 W HA 0.412 5.072 4.660 0.000 0.000 0.314 323 W C -0.994 175.652 176.519 0.212 0.000 1.238 323 W CA -1.040 56.364 57.345 0.098 0.000 1.193 323 W CB 0.268 29.720 29.460 -0.014 0.000 1.383 323 W HN 0.505 nan 8.180 nan 0.000 0.545 324 D N 0.045 120.650 120.400 0.343 0.000 2.193 324 D HA 0.337 4.978 4.640 0.000 0.000 0.249 324 D C 0.401 176.651 176.300 -0.082 0.000 1.034 324 D CA -0.592 53.301 54.000 -0.179 0.000 0.902 324 D CB 2.663 43.113 40.800 -0.582 0.000 1.182 324 D HN 0.222 nan 8.370 nan 0.000 0.436 325 V N 1.677 121.472 119.914 -0.198 0.000 2.599 325 V HA -0.188 3.932 4.120 0.000 0.000 0.245 325 V C 2.589 178.624 176.094 -0.098 0.000 1.046 325 V CA 1.441 63.660 62.300 -0.135 0.000 1.065 325 V CB -0.871 30.874 31.823 -0.130 0.000 0.703 325 V HN 0.729 nan 8.190 nan 0.000 0.464 326 S N 1.709 117.349 115.700 -0.100 0.000 2.420 326 S HA -0.250 4.221 4.470 0.000 0.000 0.237 326 S C 1.868 176.445 174.600 -0.038 0.000 1.023 326 S CA 2.038 60.200 58.200 -0.063 0.000 0.991 326 S CB -0.891 62.272 63.200 -0.062 0.000 0.792 326 S HN 0.792 nan 8.310 nan 0.000 0.488 327 T N -1.804 112.737 114.554 -0.023 0.000 2.988 327 T HA 0.472 4.822 4.350 0.000 0.000 0.240 327 T C 1.694 176.410 174.700 0.026 0.000 1.014 327 T CA 0.464 62.572 62.100 0.013 0.000 1.155 327 T CB -1.167 67.729 68.868 0.045 0.000 0.872 327 T HN 1.196 nan 8.240 nan 0.000 0.440 328 G N 2.405 111.236 108.800 0.051 0.000 2.272 328 G HA2 -0.166 3.794 3.960 0.000 0.000 0.280 328 G HA3 -0.166 3.794 3.960 0.000 0.000 0.280 328 G C -0.101 174.916 174.900 0.194 0.000 1.067 328 G CA 0.111 45.266 45.100 0.091 0.000 0.902 328 G HN 0.463 nan 8.290 nan 0.000 0.500 329 M N -0.556 119.178 119.600 0.223 0.000 2.508 329 M HA 0.394 4.874 4.480 0.000 0.000 0.327 329 M C 0.921 177.307 176.300 0.143 0.000 1.160 329 M CA -0.965 54.430 55.300 0.157 0.000 0.980 329 M CB 1.539 34.186 32.600 0.077 0.000 1.693 329 M HN 0.459 nan 8.290 nan 0.000 0.452 330 C N 4.794 124.026 119.300 -0.115 0.000 2.627 330 C HA 0.224 4.684 4.460 0.000 0.000 0.404 330 C C 1.616 176.433 174.990 -0.287 0.000 1.340 330 C CA -0.516 58.194 59.018 -0.513 0.000 1.758 330 C CB -0.913 26.456 27.740 -0.618 0.000 2.501 330 C HN 0.849 nan 8.230 nan 0.000 0.588 331 L N 4.642 125.698 121.223 -0.278 0.000 1.913 331 L HA 0.132 4.472 4.340 0.000 0.000 0.215 331 L C 1.235 177.995 176.870 -0.182 0.000 1.117 331 L CA 1.339 56.100 54.840 -0.131 0.000 0.798 331 L CB -0.939 41.107 42.059 -0.021 0.000 0.893 331 L HN 0.675 nan 8.230 nan 0.000 0.440 332 M N -0.683 118.795 119.600 -0.203 0.000 2.409 332 M HA 0.258 4.738 4.480 0.000 0.000 0.329 332 M C -0.505 175.627 176.300 -0.280 0.000 1.180 332 M CA 0.013 55.202 55.300 -0.185 0.000 1.053 332 M CB 1.308 33.842 32.600 -0.110 0.000 1.586 332 M HN 0.021 nan 8.290 nan 0.000 0.461 333 T N 2.728 117.152 114.554 -0.216 0.000 3.327 333 T HA 0.382 4.732 4.350 0.000 0.000 0.373 333 T C -0.017 174.601 174.700 -0.137 0.000 1.589 333 T CA -0.498 61.468 62.100 -0.224 0.000 1.497 333 T CB -0.109 68.625 68.868 -0.223 0.000 1.032 333 T HN 0.520 nan 8.240 nan 0.000 0.640 334 L N 3.111 124.231 121.223 -0.172 0.000 2.449 334 L HA 0.133 4.473 4.340 0.000 0.000 0.266 334 L C 0.315 177.148 176.870 -0.062 0.000 1.321 334 L CA -0.282 54.489 54.840 -0.115 0.000 1.194 334 L CB -0.340 41.508 42.059 -0.353 0.000 1.384 334 L HN 0.330 nan 8.230 nan 0.000 0.438 335 V N 2.762 122.730 119.914 0.090 0.000 2.485 335 V HA 0.298 4.418 4.120 0.000 0.000 0.287 335 V C 0.973 177.278 176.094 0.352 0.000 1.022 335 V CA 0.493 62.880 62.300 0.146 0.000 1.067 335 V CB 0.492 32.361 31.823 0.077 0.000 0.967 335 V HN 0.845 nan 8.190 nan 0.000 0.479 336 G N 3.326 112.382 108.800 0.427 0.000 3.321 336 G HA2 0.282 4.242 3.960 0.000 0.000 0.169 336 G HA3 0.282 4.242 3.960 0.000 0.000 0.169 336 G C -0.121 174.957 174.900 0.296 0.000 1.153 336 G CA -0.617 44.791 45.100 0.514 0.000 1.007 336 G HN 0.602 nan 8.290 nan 0.000 0.668 337 H N 0.557 119.785 119.070 0.265 0.000 2.935 337 H HA 0.034 4.591 4.556 0.000 0.000 0.376 337 H C 0.589 175.968 175.328 0.085 0.000 1.307 337 H CA 0.860 56.987 56.048 0.131 0.000 1.442 337 H CB 1.111 30.950 29.762 0.127 0.000 1.427 337 H HN 0.402 nan 8.280 nan 0.000 0.615 338 D N 0.136 120.627 120.400 0.151 0.000 2.216 338 D HA -0.035 4.605 4.640 0.000 0.000 0.208 338 D C 0.519 176.827 176.300 0.012 0.000 0.960 338 D CA 0.824 54.854 54.000 0.051 0.000 0.861 338 D CB 0.458 41.263 40.800 0.009 0.000 0.985 338 D HN 0.457 nan 8.370 nan 0.000 0.493 339 N N -0.720 117.976 118.700 -0.005 0.000 2.525 339 N HA 0.087 4.828 4.740 0.000 0.000 0.288 339 N C -0.711 174.791 175.510 -0.013 0.000 1.242 339 N CA -0.823 52.162 53.050 -0.108 0.000 0.905 339 N CB 1.503 39.836 38.487 -0.256 0.000 1.258 339 N HN -0.195 nan 8.380 nan 0.000 0.551 340 W N 1.007 122.189 121.300 -0.197 0.000 2.477 340 W HA -0.011 4.649 4.660 0.000 0.000 0.339 340 W C -0.329 176.080 176.519 -0.183 0.000 1.195 340 W CA -0.535 56.678 57.345 -0.219 0.000 1.324 340 W CB -0.607 28.673 29.460 -0.300 0.000 1.170 340 W HN 0.007 nan 8.180 nan 0.000 0.570 341 V N 6.240 126.192 119.914 0.064 0.000 2.406 341 V HA 0.241 4.361 4.120 0.000 0.000 0.272 341 V C 1.302 177.374 176.094 -0.037 0.000 1.043 341 V CA -0.632 61.665 62.300 -0.004 0.000 0.915 341 V CB 1.277 33.076 31.823 -0.040 0.000 0.988 341 V HN 0.504 nan 8.190 nan 0.000 0.466 342 R N 2.891 123.381 120.500 -0.017 0.000 2.206 342 R HA 0.259 4.599 4.340 0.000 0.000 0.198 342 R C 0.774 177.065 176.300 -0.014 0.000 0.986 342 R CA 0.663 56.757 56.100 -0.011 0.000 1.029 342 R CB 1.077 31.399 30.300 0.037 0.000 0.966 342 R HN 0.796 nan 8.270 nan 0.000 0.487 343 G N 0.448 109.236 108.800 -0.019 0.000 2.739 343 G HA2 0.425 4.385 3.960 0.000 0.000 0.292 343 G HA3 0.425 4.385 3.960 0.000 0.000 0.292 343 G C -1.436 173.438 174.900 -0.044 0.000 1.444 343 G CA -0.323 44.768 45.100 -0.016 0.000 1.144 343 G HN -0.095 nan 8.290 nan 0.000 0.550 344 V N 3.882 123.766 119.914 -0.050 0.000 2.384 344 V HA 0.580 4.701 4.120 0.000 0.000 0.287 344 V C -0.166 175.893 176.094 -0.059 0.000 1.020 344 V CA -0.746 61.495 62.300 -0.099 0.000 0.850 344 V CB 1.426 33.173 31.823 -0.127 0.000 0.987 344 V HN 0.624 nan 8.190 nan 0.000 0.436 345 L N 4.094 125.263 121.223 -0.090 0.000 2.333 345 L HA 0.658 4.998 4.340 0.000 0.000 0.263 345 L C -1.261 175.558 176.870 -0.086 0.000 1.014 345 L CA -0.556 54.285 54.840 0.001 0.000 0.820 345 L CB 2.595 44.690 42.059 0.060 0.000 1.352 345 L HN 0.508 nan 8.230 nan 0.000 0.421 346 F N -0.043 119.971 119.950 0.107 0.000 2.495 346 F HA 0.342 4.869 4.527 0.000 0.000 0.327 346 F C 0.502 176.433 175.800 0.219 0.000 1.103 346 F CA -0.544 57.532 58.000 0.128 0.000 0.949 346 F CB 1.653 40.732 39.000 0.130 0.000 1.142 346 F HN 0.501 nan 8.300 nan 0.000 0.457 347 H N 0.887 120.213 119.070 0.425 0.000 2.745 347 H HA 0.028 4.584 4.556 0.000 0.000 0.373 347 H C 1.301 176.912 175.328 0.471 0.000 1.226 347 H CA 0.866 57.109 56.048 0.325 0.000 1.435 347 H CB 1.208 31.177 29.762 0.345 0.000 1.461 347 H HN 0.685 nan 8.280 nan 0.000 0.616 348 S N 0.930 117.048 115.700 0.697 0.000 2.392 348 S HA -0.171 4.299 4.470 0.000 0.000 0.232 348 S C 1.311 176.172 174.600 0.435 0.000 1.041 348 S CA 1.459 60.070 58.200 0.685 0.000 1.026 348 S CB -0.506 63.229 63.200 0.892 0.000 0.845 348 S HN 0.801 nan 8.310 nan 0.000 0.465 349 G N -0.741 108.324 108.800 0.442 0.000 3.286 349 G HA2 0.477 4.437 3.960 0.000 0.000 0.173 349 G HA3 0.477 4.437 3.960 0.000 0.000 0.173 349 G C 0.442 175.467 174.900 0.210 0.000 1.704 349 G CA 0.300 45.524 45.100 0.207 0.000 1.041 349 G HN 0.490 nan 8.290 nan 0.000 0.561 350 G N -0.899 108.006 108.800 0.174 0.000 4.683 350 G HA2 0.432 4.392 3.960 0.000 0.000 0.273 350 G HA3 0.432 4.392 3.960 0.000 0.000 0.273 350 G C 0.601 175.728 174.900 0.379 0.000 1.065 350 G CA -0.086 45.246 45.100 0.385 0.000 0.837 350 G HN 0.421 nan 8.290 nan 0.000 0.526 351 K N -0.049 120.367 120.400 0.028 0.000 2.190 351 K HA 0.364 4.684 4.320 0.000 0.000 0.202 351 K C -0.320 175.807 176.600 -0.788 0.000 1.045 351 K CA 0.650 56.493 56.287 -0.741 0.000 0.976 351 K CB 0.342 32.006 32.500 -1.393 0.000 0.849 351 K HN 0.298 nan 8.250 nan 0.000 0.468 352 F N 0.584 120.791 119.950 0.429 0.000 2.617 352 F HA 0.404 4.931 4.527 0.000 0.000 0.325 352 F C -0.434 175.552 175.800 0.310 0.000 1.179 352 F CA -1.161 57.073 58.000 0.391 0.000 0.965 352 F CB 0.911 40.015 39.000 0.174 0.000 1.232 352 F HN -0.252 nan 8.300 nan 0.000 0.461 353 I N 4.358 125.071 120.570 0.237 0.000 2.668 353 I HA 0.031 4.201 4.170 0.000 0.000 0.285 353 I C -0.141 176.027 176.117 0.085 0.000 1.168 353 I CA 0.336 61.550 61.300 -0.144 0.000 1.424 353 I CB 0.416 38.142 38.000 -0.456 0.000 1.377 353 I HN 0.493 nan 8.210 nan 0.000 0.560 354 L N 5.921 127.154 121.223 0.017 0.000 2.343 354 L HA 0.495 4.835 4.340 0.000 0.000 0.275 354 L C 0.152 177.009 176.870 -0.022 0.000 1.056 354 L CA -0.172 54.684 54.840 0.028 0.000 0.804 354 L CB 1.607 43.651 42.059 -0.026 0.000 1.203 354 L HN 0.520 nan 8.230 nan 0.000 0.440 355 S N 0.911 116.616 115.700 0.009 0.000 2.603 355 S HA 0.465 4.936 4.470 0.000 0.000 0.274 355 S C -0.864 173.720 174.600 -0.026 0.000 1.168 355 S CA -0.740 57.446 58.200 -0.024 0.000 0.963 355 S CB 1.039 64.209 63.200 -0.050 0.000 1.078 355 S HN 0.760 nan 8.310 nan 0.000 0.477 356 C N 3.614 122.897 119.300 -0.029 0.000 2.454 356 C HA 1.077 5.537 4.460 0.000 0.000 0.336 356 C C 0.432 175.427 174.990 0.007 0.000 1.189 356 C CA 0.319 59.331 59.018 -0.010 0.000 1.877 356 C CB 0.273 28.023 27.740 0.016 0.000 2.348 356 C HN 1.223 nan 8.230 nan 0.000 0.508 357 A N 2.023 124.862 122.820 0.032 0.000 2.809 357 A HA 0.633 4.953 4.320 0.000 0.000 0.310 357 A C -0.058 177.552 177.584 0.044 0.000 1.138 357 A CA 0.054 52.109 52.037 0.030 0.000 0.610 357 A CB -0.183 18.833 19.000 0.028 0.000 1.432 357 A HN 0.651 nan 8.150 nan 0.000 0.597 358 D N 0.580 120.956 120.400 -0.039 0.000 2.346 358 D HA 0.122 4.762 4.640 0.000 0.000 0.206 358 D C -0.379 175.915 176.300 -0.009 0.000 1.001 358 D CA 0.998 54.898 54.000 -0.166 0.000 0.871 358 D CB -0.157 40.308 40.800 -0.557 0.000 0.943 358 D HN 0.646 nan 8.370 nan 0.000 0.518 359 D N 1.099 121.513 120.400 0.024 0.000 2.346 359 D HA -0.001 4.639 4.640 0.000 0.000 0.267 359 D C 0.442 176.800 176.300 0.096 0.000 1.320 359 D CA -0.354 53.688 54.000 0.069 0.000 0.951 359 D CB 0.240 41.114 40.800 0.123 0.000 1.079 359 D HN 0.028 nan 8.370 nan 0.000 0.509 360 K N 0.690 121.159 120.400 0.116 0.000 3.366 360 K HA -0.197 4.124 4.320 0.000 0.000 0.223 360 K C -0.253 176.418 176.600 0.118 0.000 0.570 360 K CA 0.431 56.805 56.287 0.145 0.000 0.869 360 K CB -0.806 31.754 32.500 0.100 0.000 0.756 360 K HN 0.328 nan 8.250 nan 0.000 0.413 361 T N 0.892 115.487 114.554 0.068 0.000 2.886 361 T HA 0.329 4.679 4.350 0.000 0.000 0.292 361 T C -1.473 173.171 174.700 -0.094 0.000 1.012 361 T CA -1.021 61.065 62.100 -0.023 0.000 0.982 361 T CB 1.015 69.853 68.868 -0.051 0.000 1.018 361 T HN 0.316 nan 8.240 nan 0.000 0.451 362 L N 6.539 127.659 121.223 -0.170 0.000 2.312 362 L HA 0.492 4.832 4.340 0.000 0.000 0.287 362 L C 0.126 176.845 176.870 -0.252 0.000 1.091 362 L CA -0.138 54.563 54.840 -0.231 0.000 0.846 362 L CB -0.100 41.721 42.059 -0.396 0.000 1.219 362 L HN 0.577 nan 8.230 nan 0.000 0.439 363 R N 4.493 124.873 120.500 -0.199 0.000 2.196 363 R HA 0.503 4.844 4.340 0.000 0.000 0.340 363 R C -0.753 175.573 176.300 0.043 0.000 1.043 363 R CA -0.773 55.208 56.100 -0.199 0.000 0.883 363 R CB 0.396 30.547 30.300 -0.249 0.000 1.078 363 R HN 0.346 nan 8.270 nan 0.000 0.462 364 V N 3.389 123.243 119.914 -0.100 0.000 2.555 364 V HA 0.114 4.234 4.120 0.000 0.000 0.286 364 V C -0.458 175.615 176.094 -0.035 0.000 1.044 364 V CA -0.239 62.058 62.300 -0.004 0.000 1.026 364 V CB 0.047 31.791 31.823 -0.132 0.000 0.981 364 V HN 0.653 nan 8.190 nan 0.000 0.480 365 W N 2.257 123.594 121.300 0.062 0.000 2.471 365 W HA 0.413 5.073 4.660 0.000 0.000 0.318 365 W C -0.065 176.626 176.519 0.288 0.000 1.034 365 W CA -0.904 56.517 57.345 0.126 0.000 1.224 365 W CB 1.036 30.540 29.460 0.073 0.000 1.335 365 W HN 0.444 nan 8.180 nan 0.000 0.452 366 D N 2.698 123.325 120.400 0.378 0.000 2.508 366 D HA -0.017 4.623 4.640 0.000 0.000 0.224 366 D C 0.853 177.337 176.300 0.307 0.000 1.171 366 D CA -0.129 54.093 54.000 0.370 0.000 1.006 366 D CB -0.136 40.798 40.800 0.223 0.000 1.073 366 D HN 0.467 nan 8.370 nan 0.000 0.513 367 Y N 1.420 121.845 120.300 0.209 0.000 2.578 367 Y HA 0.114 4.664 4.550 0.000 0.000 0.297 367 Y C 0.881 176.811 175.900 0.051 0.000 1.176 367 Y CA -0.389 57.786 58.100 0.124 0.000 1.315 367 Y CB -0.116 38.395 38.460 0.084 0.000 1.031 367 Y HN -0.012 nan 8.280 nan 0.000 0.524 368 K N 3.991 124.172 120.400 -0.365 0.000 2.307 368 K HA -0.053 4.267 4.320 0.000 0.000 0.285 368 K C -0.249 176.302 176.600 -0.082 0.000 1.073 368 K CA 0.305 56.435 56.287 -0.263 0.000 0.996 368 K CB -0.443 31.941 32.500 -0.194 0.000 0.994 368 K HN 0.692 nan 8.250 nan 0.000 0.452 369 N N 5.249 123.903 118.700 -0.078 0.000 2.614 369 N HA -0.237 4.504 4.740 0.000 0.000 0.276 369 N C -0.577 174.952 175.510 0.032 0.000 1.119 369 N CA 1.270 54.308 53.050 -0.021 0.000 0.742 369 N CB -0.984 37.491 38.487 -0.021 0.000 0.900 369 N HN 0.965 nan 8.380 nan 0.000 0.549 370 K N -2.607 117.837 120.400 0.073 0.000 3.540 370 K HA -0.343 3.978 4.320 0.000 0.000 0.286 370 K C 0.575 177.273 176.600 0.163 0.000 0.967 370 K CA 2.182 58.542 56.287 0.123 0.000 1.143 370 K CB -0.801 31.743 32.500 0.072 0.000 1.508 370 K HN 0.619 nan 8.250 nan 0.000 0.425 371 R N 0.832 121.389 120.500 0.095 0.000 2.594 371 R HA 0.143 4.483 4.340 0.000 0.000 0.272 371 R C -0.067 176.224 176.300 -0.016 0.000 1.074 371 R CA 0.031 56.149 56.100 0.030 0.000 1.105 371 R CB 0.902 31.199 30.300 -0.005 0.000 1.008 371 R HN 0.325 nan 8.270 nan 0.000 0.472 372 C N 6.740 125.888 119.300 -0.253 0.000 2.192 372 C HA 0.242 4.702 4.460 0.000 0.000 0.337 372 C C 1.328 176.071 174.990 -0.413 0.000 1.103 372 C CA -0.767 57.856 59.018 -0.658 0.000 1.581 372 C CB -1.248 25.631 27.740 -1.434 0.000 2.070 372 C HN 0.921 nan 8.230 nan 0.000 0.485 373 M N 3.637 123.092 119.600 -0.240 0.000 2.581 373 M HA 0.343 4.823 4.480 0.000 0.000 0.224 373 M C 0.046 176.247 176.300 -0.164 0.000 1.171 373 M CA 0.520 55.734 55.300 -0.143 0.000 0.993 373 M CB -0.442 32.137 32.600 -0.036 0.000 1.685 373 M HN 0.504 nan 8.290 nan 0.000 0.479 374 K N -1.150 119.127 120.400 -0.205 0.000 2.841 374 K HA 0.324 4.645 4.320 0.000 0.000 0.298 374 K C -1.820 174.679 176.600 -0.168 0.000 1.137 374 K CA -0.305 55.884 56.287 -0.164 0.000 0.937 374 K CB 0.657 33.062 32.500 -0.159 0.000 1.377 374 K HN 0.072 nan 8.250 nan 0.000 0.390 375 T N 3.923 118.408 114.554 -0.115 0.000 2.876 375 T HA 0.689 5.039 4.350 0.000 0.000 0.289 375 T C -1.334 173.316 174.700 -0.084 0.000 1.014 375 T CA -0.758 61.281 62.100 -0.102 0.000 0.986 375 T CB 0.718 69.597 68.868 0.018 0.000 1.021 375 T HN 0.450 nan 8.240 nan 0.000 0.458 376 L N 2.878 124.026 121.223 -0.126 0.000 2.372 376 L HA 0.521 4.861 4.340 0.000 0.000 0.274 376 L C -0.208 176.638 176.870 -0.040 0.000 0.988 376 L CA -1.059 53.733 54.840 -0.080 0.000 0.833 376 L CB 0.954 42.896 42.059 -0.195 0.000 1.236 376 L HN 0.473 nan 8.230 nan 0.000 0.410 377 N N 2.078 120.802 118.700 0.039 0.000 2.543 377 N HA 0.214 4.954 4.740 0.000 0.000 0.289 377 N C 1.040 176.625 175.510 0.124 0.000 1.223 377 N CA 0.198 53.289 53.050 0.067 0.000 1.080 377 N CB 1.030 39.555 38.487 0.063 0.000 1.450 377 N HN 0.825 nan 8.380 nan 0.000 0.501 378 A N 1.276 124.164 122.820 0.113 0.000 1.897 378 A HA -0.071 4.249 4.320 0.000 0.000 0.215 378 A C 0.572 178.216 177.584 0.100 0.000 1.181 378 A CA 1.136 53.298 52.037 0.208 0.000 0.620 378 A CB 0.064 19.065 19.000 0.002 0.000 0.821 378 A HN 0.507 nan 8.150 nan 0.000 0.443 379 H N -1.413 117.762 119.070 0.175 0.000 2.768 379 H HA 0.264 4.821 4.556 0.000 0.000 0.371 379 H C 0.388 175.766 175.328 0.083 0.000 1.151 379 H CA -0.623 55.503 56.048 0.130 0.000 1.165 379 H CB 1.484 31.325 29.762 0.131 0.000 1.722 379 H HN 0.345 nan 8.280 nan 0.000 0.543 380 E N 1.177 121.520 120.200 0.239 0.000 2.048 380 E HA -0.208 4.142 4.350 0.000 0.000 0.202 380 E C 0.405 177.061 176.600 0.093 0.000 1.021 380 E CA 1.506 57.981 56.400 0.126 0.000 0.825 380 E CB 0.191 29.951 29.700 0.101 0.000 0.756 380 E HN 0.410 nan 8.360 nan 0.000 0.454 381 H N -0.795 118.272 119.070 -0.006 0.000 2.797 381 H HA 0.212 4.768 4.556 0.000 0.000 0.362 381 H C -0.541 174.743 175.328 -0.073 0.000 1.183 381 H CA -1.147 54.837 56.048 -0.107 0.000 1.197 381 H CB 1.079 30.690 29.762 -0.251 0.000 1.835 381 H HN -0.077 nan 8.280 nan 0.000 0.567 382 F N 0.592 120.765 119.950 0.373 0.000 2.607 382 F HA 0.246 4.773 4.527 0.000 0.000 0.374 382 F C -0.090 175.786 175.800 0.126 0.000 1.104 382 F CA -0.880 57.224 58.000 0.174 0.000 1.296 382 F CB -0.246 38.818 39.000 0.106 0.000 1.085 382 F HN -0.029 nan 8.300 nan 0.000 0.584 383 V N 4.568 124.706 119.914 0.373 0.000 2.439 383 V HA -0.011 4.109 4.120 0.000 0.000 0.271 383 V C 0.797 177.026 176.094 0.225 0.000 1.040 383 V CA 0.171 62.634 62.300 0.273 0.000 1.002 383 V CB 0.647 32.626 31.823 0.259 0.000 1.000 383 V HN 1.090 nan 8.190 nan 0.000 0.477 384 T N 2.444 117.101 114.554 0.172 0.000 2.937 384 T HA 0.053 4.403 4.350 0.000 0.000 0.260 384 T C 0.586 175.338 174.700 0.087 0.000 1.051 384 T CA 1.003 63.185 62.100 0.137 0.000 1.141 384 T CB 0.072 68.993 68.868 0.089 0.000 0.879 384 T HN 0.817 nan 8.240 nan 0.000 0.459 385 S N 0.553 116.303 115.700 0.083 0.000 2.580 385 S HA 0.605 5.075 4.470 0.000 0.000 0.281 385 S C -1.458 173.180 174.600 0.063 0.000 1.129 385 S CA -1.418 56.818 58.200 0.060 0.000 0.862 385 S CB 1.343 64.572 63.200 0.049 0.000 1.090 385 S HN 0.545 nan 8.310 nan 0.000 0.451 386 L N -0.867 120.383 121.223 0.046 0.000 2.415 386 L HA 1.046 5.387 4.340 0.000 0.000 0.256 386 L C -1.939 174.951 176.870 0.034 0.000 1.010 386 L CA -0.625 54.236 54.840 0.034 0.000 0.826 386 L CB 2.296 44.366 42.059 0.019 0.000 1.405 386 L HN 0.673 nan 8.230 nan 0.000 0.410 387 D N 0.811 121.210 120.400 -0.003 0.000 2.990 387 D HA 0.488 5.128 4.640 0.000 0.000 0.227 387 D C -1.903 174.498 176.300 0.169 0.000 1.249 387 D CA -0.004 54.023 54.000 0.045 0.000 0.891 387 D CB 2.300 43.077 40.800 -0.038 0.000 1.647 387 D HN 0.525 nan 8.370 nan 0.000 0.530 388 F N 2.882 122.959 119.950 0.212 0.000 2.421 388 F HA 0.382 4.909 4.527 0.000 0.000 0.337 388 F C -0.185 175.859 175.800 0.407 0.000 1.105 388 F CA -0.557 57.615 58.000 0.287 0.000 1.049 388 F CB 1.118 40.171 39.000 0.088 0.000 1.139 388 F HN 0.365 nan 8.300 nan 0.000 0.479 389 H N 5.778 124.347 119.070 -0.836 0.000 2.646 389 H HA 0.125 4.681 4.556 0.000 0.000 0.325 389 H C 1.121 176.038 175.328 -0.684 0.000 1.075 389 H CA -0.232 55.269 56.048 -0.911 0.000 1.421 389 H CB 1.118 30.149 29.762 -1.218 0.000 1.461 389 H HN 0.768 nan 8.280 nan 0.000 0.525 390 K N 2.004 122.292 120.400 -0.187 0.000 2.059 390 K HA -0.183 4.137 4.320 0.000 0.000 0.212 390 K C 1.474 177.994 176.600 -0.134 0.000 1.050 390 K CA 2.189 58.423 56.287 -0.088 0.000 0.927 390 K CB 0.096 32.562 32.500 -0.057 0.000 0.714 390 K HN 0.540 nan 8.250 nan 0.000 0.447 391 T N -0.415 113.772 114.554 -0.612 0.000 3.053 391 T HA 0.203 4.553 4.350 0.000 0.000 0.236 391 T C 0.281 174.953 174.700 -0.047 0.000 0.996 391 T CA 0.419 62.291 62.100 -0.379 0.000 1.185 391 T CB 0.251 68.826 68.868 -0.488 0.000 0.892 391 T HN 0.281 nan 8.240 nan 0.000 0.432 392 A N 1.635 124.272 122.820 -0.306 0.000 2.256 392 A HA 0.627 4.948 4.320 0.000 0.000 0.318 392 A C -2.324 175.185 177.584 -0.125 0.000 1.103 392 A CA -1.478 50.654 52.037 0.158 0.000 0.860 392 A CB 0.382 19.639 19.000 0.428 0.000 1.182 392 A HN 0.161 nan 8.150 nan 0.000 0.501 393 P HA 0.239 nan 4.420 nan 0.000 0.236 393 P C -1.229 175.641 177.300 -0.717 0.000 1.709 393 P CA 0.408 63.071 63.100 -0.730 0.000 0.942 393 P CB -0.559 30.987 31.700 -0.257 0.000 1.615 394 Y N -0.808 119.293 120.300 -0.331 0.000 2.549 394 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 394 Y C 0.535 176.529 175.900 0.155 0.000 1.053 394 Y CA -1.192 56.895 58.100 -0.021 0.000 1.105 394 Y CB 1.858 40.335 38.460 0.028 0.000 1.258 394 Y HN -0.311 nan 8.280 nan 0.000 0.478 395 V N 1.699 121.893 119.914 0.467 0.000 2.709 395 V HA 0.779 4.899 4.120 0.000 0.000 0.308 395 V C -0.856 175.436 176.094 0.331 0.000 1.062 395 V CA -1.061 61.492 62.300 0.421 0.000 0.901 395 V CB 1.324 33.320 31.823 0.288 0.000 1.003 395 V HN 0.549 nan 8.190 nan 0.000 0.425 396 V N 0.891 120.861 119.914 0.093 0.000 2.864 396 V HA 0.924 5.044 4.120 0.000 0.000 0.314 396 V C -0.197 175.940 176.094 0.072 0.000 1.073 396 V CA -0.510 61.818 62.300 0.047 0.000 0.956 396 V CB 1.857 33.532 31.823 -0.245 0.000 1.023 396 V HN 0.967 nan 8.190 nan 0.000 0.435 397 T N 1.340 115.996 114.554 0.170 0.000 3.097 397 T HA 0.730 5.080 4.350 0.000 0.000 0.332 397 T C -0.337 174.558 174.700 0.325 0.000 1.269 397 T CA 0.139 62.365 62.100 0.210 0.000 1.076 397 T CB 1.592 70.582 68.868 0.202 0.000 1.209 397 T HN 1.417 nan 8.240 nan 0.000 0.474 398 G N 1.440 110.393 108.800 0.255 0.000 2.563 398 G HA2 0.774 4.734 3.960 0.000 0.000 0.302 398 G HA3 0.774 4.734 3.960 0.000 0.000 0.302 398 G C -0.937 173.957 174.900 -0.010 0.000 1.301 398 G CA -0.284 44.915 45.100 0.166 0.000 0.965 398 G HN 1.127 nan 8.290 nan 0.000 0.480 399 S N -1.142 114.364 115.700 -0.324 0.000 2.611 399 S HA 0.301 4.772 4.470 0.000 0.000 0.268 399 S C 1.032 175.448 174.600 -0.306 0.000 1.156 399 S CA 0.165 58.191 58.200 -0.291 0.000 0.817 399 S CB 0.938 64.005 63.200 -0.221 0.000 1.122 399 S HN 1.230 nan 8.310 nan 0.000 0.466 400 V N 1.459 121.216 119.914 -0.261 0.000 2.592 400 V HA -0.260 3.860 4.120 0.000 0.000 0.262 400 V C 1.829 177.750 176.094 -0.288 0.000 1.108 400 V CA 2.382 64.483 62.300 -0.332 0.000 1.121 400 V CB -1.559 29.887 31.823 -0.628 0.000 0.689 400 V HN 0.944 nan 8.190 nan 0.000 0.479 401 D N 0.626 120.883 120.400 -0.237 0.000 2.390 401 D HA -0.170 4.470 4.640 0.000 0.000 0.235 401 D C 0.754 176.996 176.300 -0.097 0.000 1.040 401 D CA 0.615 54.534 54.000 -0.136 0.000 0.923 401 D CB -0.421 40.331 40.800 -0.080 0.000 0.886 401 D HN 0.751 nan 8.370 nan 0.000 0.532 402 Q N -0.337 119.397 119.800 -0.109 0.000 2.487 402 Q HA -0.141 4.199 4.340 0.000 0.000 0.279 402 Q C -0.641 175.367 176.000 0.013 0.000 1.228 402 Q CA 0.944 56.728 55.803 -0.032 0.000 0.873 402 Q CB -2.586 26.157 28.738 0.008 0.000 1.260 402 Q HN 0.519 nan 8.270 nan 0.000 0.471 403 T N -2.664 111.865 114.554 -0.041 0.000 2.923 403 T HA 0.688 5.038 4.350 0.000 0.000 0.311 403 T C -0.436 174.274 174.700 0.017 0.000 1.183 403 T CA -0.785 61.309 62.100 -0.010 0.000 1.020 403 T CB 2.508 71.386 68.868 0.016 0.000 1.165 403 T HN 0.026 nan 8.240 nan 0.000 0.482 404 V N 2.214 122.129 119.914 0.002 0.000 2.495 404 V HA 0.553 4.673 4.120 0.000 0.000 0.298 404 V C -0.347 175.742 176.094 -0.007 0.000 1.031 404 V CA -0.767 61.560 62.300 0.045 0.000 0.871 404 V CB 1.863 33.674 31.823 -0.021 0.000 0.988 404 V HN 0.790 nan 8.190 nan 0.000 0.432 405 K N 3.196 123.674 120.400 0.129 0.000 2.259 405 K HA 0.790 5.110 4.320 0.000 0.000 0.252 405 K C -1.131 175.509 176.600 0.066 0.000 0.936 405 K CA -0.646 55.646 56.287 0.010 0.000 0.810 405 K CB 2.453 34.911 32.500 -0.071 0.000 1.143 405 K HN 0.491 nan 8.250 nan 0.000 0.427 406 V N 0.497 120.358 119.914 -0.088 0.000 2.850 406 V HA 0.557 4.677 4.120 0.000 0.000 0.315 406 V C -1.131 174.858 176.094 -0.176 0.000 1.064 406 V CA -1.059 61.295 62.300 0.089 0.000 0.979 406 V CB 1.015 32.968 31.823 0.218 0.000 1.039 406 V HN 0.731 nan 8.190 nan 0.000 0.452 407 W N 0.028 121.428 121.300 0.166 0.000 3.097 407 W HA 0.653 5.313 4.660 0.000 0.000 0.335 407 W C -0.140 176.428 176.519 0.081 0.000 1.114 407 W CA -0.389 57.012 57.345 0.093 0.000 1.231 407 W CB 1.336 30.818 29.460 0.037 0.000 1.388 407 W HN 0.531 nan 8.180 nan 0.000 0.485 408 E N 0.000 120.299 120.200 0.164 0.000 2.725 408 E HA 0.000 4.350 4.350 0.000 0.000 0.291 408 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 408 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440