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_G 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 0.000 176.494 176.600 -0.177 0.000 0.988 92 K CA 0.000 56.188 56.287 -0.166 0.000 0.838 92 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 93 E N -0.101 120.094 120.200 -0.009 0.000 2.461 93 E HA 0.486 4.836 4.350 0.000 0.000 0.263 93 E C -0.220 176.557 176.600 0.295 0.000 1.143 93 E CA 0.627 57.120 56.400 0.155 0.000 0.994 93 E CB 0.341 30.143 29.700 0.169 0.000 0.973 93 E HN 0.743 nan 8.360 nan 0.000 0.457 94 W N -0.674 120.803 121.300 0.296 0.000 3.107 94 W HA 0.560 5.220 4.660 0.000 0.000 0.331 94 W C -0.604 176.008 176.519 0.154 0.000 1.204 94 W CA -1.225 56.286 57.345 0.275 0.000 1.184 94 W CB 1.408 31.165 29.460 0.495 0.000 1.421 94 W HN 0.596 nan 8.180 nan 0.000 0.544 95 I N 5.432 126.157 120.570 0.259 0.000 2.291 95 I HA 0.166 4.336 4.170 0.000 0.000 0.290 95 I C -1.403 174.719 176.117 0.009 0.000 1.050 95 I CA -1.865 59.463 61.300 0.047 0.000 1.245 95 I CB 1.623 39.629 38.000 0.009 0.000 1.405 95 I HN 0.105 nan 8.210 nan 0.000 0.478 96 P HA 0.120 nan 4.420 nan 0.000 0.255 96 P C 0.025 177.291 177.300 -0.056 0.000 1.248 96 P CA 0.350 63.420 63.100 -0.049 0.000 0.807 96 P CB 0.258 31.799 31.700 -0.265 0.000 1.150 97 R N -1.617 118.865 120.500 -0.030 0.000 1.895 97 R HA 0.430 4.770 4.340 0.000 0.000 0.129 97 R C -1.434 174.918 176.300 0.086 0.000 2.021 97 R CA -0.593 55.482 56.100 -0.042 0.000 1.709 97 R CB -2.081 28.176 30.300 -0.071 0.000 1.397 97 R HN -0.238 nan 8.270 nan 0.000 0.484 98 P HA -0.212 nan 4.420 nan 0.000 0.299 98 P C -2.457 174.957 177.300 0.190 0.000 1.967 98 P CA 0.737 63.903 63.100 0.111 0.000 1.763 98 P CB -0.830 30.930 31.700 0.100 0.000 0.242 99 P HA 0.227 nan 4.420 nan 0.000 0.298 99 P C -0.968 176.402 177.300 0.117 0.000 1.314 99 P CA -0.570 62.660 63.100 0.217 0.000 0.854 99 P CB 0.492 32.243 31.700 0.086 0.000 1.019 100 E N 1.340 121.506 120.200 -0.056 0.000 3.056 100 E HA -0.147 4.203 4.350 0.000 0.000 0.264 100 E C 0.282 176.644 176.600 -0.396 0.000 0.899 100 E CA 0.502 56.452 56.400 -0.751 0.000 0.966 100 E CB 0.065 29.111 29.700 -1.090 0.000 0.913 100 E HN 0.272 nan 8.360 nan 0.000 0.522 101 K N 1.781 121.962 120.400 -0.365 0.000 2.374 101 K HA 0.199 4.519 4.320 0.000 0.000 0.196 101 K C -1.066 175.239 176.600 -0.493 0.000 1.023 101 K CA 0.076 56.174 56.287 -0.316 0.000 1.103 101 K CB 0.388 32.793 32.500 -0.159 0.000 0.848 101 K HN 0.642 nan 8.250 nan 0.000 0.528 102 Y N -0.932 119.193 120.300 -0.291 0.000 2.376 102 Y HA 0.386 4.936 4.550 0.000 0.000 0.321 102 Y C -1.393 174.308 175.900 -0.332 0.000 1.189 102 Y CA -1.259 56.689 58.100 -0.253 0.000 1.069 102 Y CB 1.945 40.280 38.460 -0.208 0.000 1.292 102 Y HN -0.159 nan 8.280 nan 0.000 0.430 103 A N 5.311 128.082 122.820 -0.081 0.000 2.285 103 A HA 0.763 5.083 4.320 0.000 0.000 0.310 103 A C -1.440 176.038 177.584 -0.176 0.000 1.266 103 A CA -0.530 51.411 52.037 -0.159 0.000 0.832 103 A CB 0.294 19.220 19.000 -0.124 0.000 1.163 103 A HN 0.706 nan 8.150 nan 0.000 0.499 104 L N 3.195 124.210 121.223 -0.347 0.000 2.262 104 L HA 0.435 4.775 4.340 0.000 0.000 0.288 104 L C 0.793 177.394 176.870 -0.449 0.000 1.035 104 L CA -0.311 54.199 54.840 -0.550 0.000 0.820 104 L CB 1.488 42.831 42.059 -1.194 0.000 1.204 104 L HN 0.747 nan 8.230 nan 0.000 0.424 105 S N 1.503 117.092 115.700 -0.185 0.000 2.617 105 S HA 0.860 5.330 4.470 0.000 0.000 0.283 105 S C 0.589 175.289 174.600 0.167 0.000 1.189 105 S CA 0.288 58.491 58.200 0.004 0.000 1.036 105 S CB 1.963 65.203 63.200 0.067 0.000 1.014 105 S HN 0.847 nan 8.310 nan 0.000 0.522 106 G N 1.126 110.094 108.800 0.281 0.000 3.758 106 G HA2 0.036 3.996 3.960 0.000 0.000 0.206 106 G HA3 0.036 3.996 3.960 0.000 0.000 0.206 106 G C 0.058 175.099 174.900 0.234 0.000 0.946 106 G CA -0.499 44.838 45.100 0.394 0.000 0.885 106 G HN 0.747 nan 8.290 nan 0.000 0.392 107 H N 0.590 119.809 119.070 0.249 0.000 2.822 107 H HA 0.331 4.887 4.556 0.000 0.000 0.373 107 H C 0.657 176.046 175.328 0.102 0.000 1.223 107 H CA 0.485 56.626 56.048 0.156 0.000 1.436 107 H CB 0.916 30.752 29.762 0.124 0.000 1.439 107 H HN 0.107 nan 8.280 nan 0.000 0.618 108 R N 0.228 120.859 120.500 0.217 0.000 2.509 108 R HA 0.236 4.576 4.340 0.000 0.000 0.300 108 R C -0.487 175.863 176.300 0.083 0.000 0.985 108 R CA 0.051 56.224 56.100 0.122 0.000 1.092 108 R CB 0.665 31.021 30.300 0.093 0.000 1.237 108 R HN 0.348 nan 8.270 nan 0.000 0.546 109 S N -0.228 115.521 115.700 0.081 0.000 2.597 109 S HA 0.236 4.706 4.470 0.000 0.000 0.274 109 S C -2.852 171.719 174.600 -0.049 0.000 1.132 109 S CA -0.965 57.241 58.200 0.010 0.000 0.835 109 S CB 1.711 64.922 63.200 0.017 0.000 1.092 109 S HN -0.143 nan 8.310 nan 0.000 0.457 110 P HA -0.034 nan 4.420 nan 0.000 0.266 110 P C -0.915 176.273 177.300 -0.187 0.000 1.162 110 P CA 0.145 63.148 63.100 -0.160 0.000 0.758 110 P CB 0.188 31.793 31.700 -0.159 0.000 0.774 111 V N 3.548 123.325 119.914 -0.228 0.000 2.509 111 V HA 0.145 4.265 4.120 0.000 0.000 0.284 111 V C 1.319 177.309 176.094 -0.172 0.000 1.047 111 V CA 0.420 62.553 62.300 -0.279 0.000 0.952 111 V CB 1.057 32.711 31.823 -0.282 0.000 0.988 111 V HN 0.612 nan 8.190 nan 0.000 0.469 112 T N 3.122 117.590 114.554 -0.144 0.000 3.018 112 T HA 0.267 4.617 4.350 0.000 0.000 0.246 112 T C 0.547 175.215 174.700 -0.053 0.000 1.026 112 T CA 0.091 62.145 62.100 -0.077 0.000 1.081 112 T CB 0.184 69.016 68.868 -0.060 0.000 0.970 112 T HN 0.404 nan 8.240 nan 0.000 0.475 113 R N 0.432 120.894 120.500 -0.062 0.000 2.629 113 R HA 0.644 4.984 4.340 0.000 0.000 0.266 113 R C -2.177 174.093 176.300 -0.050 0.000 1.051 113 R CA -0.471 55.603 56.100 -0.043 0.000 0.895 113 R CB 1.593 31.872 30.300 -0.034 0.000 1.246 113 R HN -0.012 nan 8.270 nan 0.000 0.459 114 V N 3.485 123.369 119.914 -0.050 0.000 2.823 114 V HA 0.700 4.820 4.120 0.000 0.000 0.312 114 V C -0.349 175.682 176.094 -0.104 0.000 1.072 114 V CA -0.809 61.444 62.300 -0.078 0.000 0.937 114 V CB 2.165 33.927 31.823 -0.102 0.000 1.013 114 V HN 0.708 nan 8.190 nan 0.000 0.430 115 I N 1.916 122.407 120.570 -0.131 0.000 2.775 115 I HA 0.497 4.667 4.170 0.000 0.000 0.295 115 I C -1.487 174.621 176.117 -0.015 0.000 1.287 115 I CA -0.300 60.947 61.300 -0.087 0.000 1.029 115 I CB 2.550 40.476 38.000 -0.123 0.000 1.282 115 I HN 0.517 nan 8.210 nan 0.000 0.426 116 F N 4.654 124.708 119.950 0.174 0.000 2.399 116 F HA 0.361 4.888 4.527 0.000 0.000 0.334 116 F C 0.542 176.586 175.800 0.407 0.000 1.097 116 F CA -0.485 57.643 58.000 0.213 0.000 1.076 116 F CB 0.950 39.959 39.000 0.015 0.000 1.162 116 F HN 0.395 nan 8.300 nan 0.000 0.495 117 H N 4.719 124.160 119.070 0.618 0.000 2.683 117 H HA 0.130 4.686 4.556 0.000 0.000 0.339 117 H C -1.882 173.594 175.328 0.248 0.000 1.081 117 H CA -1.565 54.715 56.048 0.386 0.000 1.432 117 H CB 1.828 31.746 29.762 0.260 0.000 1.462 117 H HN 0.339 nan 8.280 nan 0.000 0.557 118 P HA -0.106 nan 4.420 nan 0.000 0.226 118 P C 0.836 178.274 177.300 0.230 0.000 1.153 118 P CA 0.819 63.977 63.100 0.097 0.000 0.777 118 P CB 0.511 32.173 31.700 -0.063 0.000 0.794 119 V N -5.302 114.875 119.914 0.439 0.000 3.177 119 V HA 0.228 4.348 4.120 0.000 0.000 0.219 119 V C 0.804 177.156 176.094 0.431 0.000 1.344 119 V CA -0.083 62.468 62.300 0.419 0.000 1.324 119 V CB -0.863 31.169 31.823 0.349 0.000 1.165 119 V HN -0.212 nan 8.190 nan 0.000 0.510 120 F N 3.111 123.189 119.950 0.214 0.000 2.496 120 F HA 0.326 4.853 4.527 0.000 0.000 0.344 120 F C 1.657 177.458 175.800 0.001 0.000 1.155 120 F CA 0.172 58.135 58.000 -0.062 0.000 1.302 120 F CB 0.940 39.686 39.000 -0.423 0.000 1.159 120 F HN 0.141 nan 8.300 nan 0.000 0.595 121 S N 1.368 117.044 115.700 -0.039 0.000 3.227 121 S HA 0.337 4.807 4.470 0.000 0.000 0.249 121 S C -0.324 173.988 174.600 -0.480 0.000 1.322 121 S CA -0.374 57.643 58.200 -0.305 0.000 1.253 121 S CB -0.888 62.099 63.200 -0.353 0.000 1.076 121 S HN 0.348 nan 8.310 nan 0.000 0.471 122 V N 2.391 122.298 119.914 -0.012 0.000 2.962 122 V HA 0.734 4.854 4.120 0.000 0.000 0.313 122 V C -0.569 175.841 176.094 0.526 0.000 1.099 122 V CA -0.957 61.444 62.300 0.168 0.000 0.971 122 V CB 2.198 34.134 31.823 0.190 0.000 1.028 122 V HN 0.769 nan 8.190 nan 0.000 0.430 123 M N 5.205 125.125 119.600 0.535 0.000 2.518 123 M HA 0.728 5.208 4.480 0.000 0.000 0.300 123 M C -2.284 174.275 176.300 0.432 0.000 1.175 123 M CA -0.392 55.224 55.300 0.526 0.000 0.890 123 M CB 2.026 34.899 32.600 0.455 0.000 1.710 123 M HN 0.371 nan 8.290 nan 0.000 0.453 124 V N 2.763 122.860 119.914 0.305 0.000 2.667 124 V HA 0.773 4.893 4.120 0.000 0.000 0.308 124 V C -0.184 176.010 176.094 0.166 0.000 1.048 124 V CA -0.414 62.025 62.300 0.231 0.000 0.928 124 V CB 1.920 33.780 31.823 0.061 0.000 1.004 124 V HN 0.989 nan 8.190 nan 0.000 0.444 125 S N 2.691 118.540 115.700 0.248 0.000 2.541 125 S HA 0.924 5.394 4.470 0.000 0.000 0.280 125 S C -0.707 173.995 174.600 0.171 0.000 1.112 125 S CA -0.237 58.096 58.200 0.222 0.000 0.925 125 S CB 2.040 65.506 63.200 0.443 0.000 1.067 125 S HN 1.386 nan 8.310 nan 0.000 0.479 126 A N 1.693 124.527 122.820 0.024 0.000 2.356 126 A HA 0.977 5.297 4.320 0.000 0.000 0.323 126 A C 0.056 177.564 177.584 -0.126 0.000 1.119 126 A CA -0.358 51.680 52.037 0.001 0.000 0.790 126 A CB 1.545 20.533 19.000 -0.020 0.000 1.273 126 A HN 2.062 nan 8.150 nan 0.000 0.452 127 S N -0.148 115.501 115.700 -0.085 0.000 2.688 127 S HA 0.400 4.870 4.470 0.000 0.000 0.275 127 S C -0.336 174.242 174.600 -0.037 0.000 1.175 127 S CA -0.454 57.652 58.200 -0.156 0.000 0.818 127 S CB 0.808 63.783 63.200 -0.375 0.000 1.157 127 S HN 0.609 nan 8.310 nan 0.000 0.482 128 E N 0.428 120.605 120.200 -0.038 0.000 2.405 128 E HA 0.008 4.358 4.350 0.000 0.000 0.194 128 E C -0.107 176.513 176.600 0.034 0.000 1.149 128 E CA 0.061 56.458 56.400 -0.005 0.000 0.933 128 E CB -0.208 29.482 29.700 -0.016 0.000 1.028 128 E HN 0.483 nan 8.360 nan 0.000 0.487 129 D N 1.416 121.861 120.400 0.074 0.000 2.123 129 D HA -0.034 4.606 4.640 0.000 0.000 0.200 129 D C 0.491 176.854 176.300 0.105 0.000 0.976 129 D CA 0.574 54.647 54.000 0.121 0.000 0.831 129 D CB 0.223 41.157 40.800 0.223 0.000 0.974 129 D HN 0.143 nan 8.370 nan 0.000 0.469 130 A N 0.591 123.478 122.820 0.111 0.000 2.478 130 A HA 0.527 4.847 4.320 0.000 0.000 0.327 130 A C -0.369 177.323 177.584 0.181 0.000 1.431 130 A CA -0.290 51.820 52.037 0.121 0.000 1.014 130 A CB 0.169 19.229 19.000 0.100 0.000 1.143 130 A HN -0.001 nan 8.150 nan 0.000 0.532 131 T N 2.132 116.793 114.554 0.178 0.000 2.893 131 T HA 0.576 4.926 4.350 0.000 0.000 0.293 131 T C -0.312 174.481 174.700 0.155 0.000 1.027 131 T CA -0.264 61.934 62.100 0.164 0.000 0.988 131 T CB 1.335 70.288 68.868 0.142 0.000 1.043 131 T HN 0.371 nan 8.240 nan 0.000 0.461 132 I N 2.580 123.170 120.570 0.034 0.000 2.353 132 I HA 0.383 4.553 4.170 0.000 0.000 0.293 132 I C 0.390 176.483 176.117 -0.040 0.000 0.992 132 I CA -0.472 60.817 61.300 -0.018 0.000 1.268 132 I CB 0.859 38.718 38.000 -0.235 0.000 1.387 132 I HN 0.283 nan 8.210 nan 0.000 0.478 133 K N 5.231 125.648 120.400 0.029 0.000 2.259 133 K HA 0.732 5.052 4.320 0.000 0.000 0.249 133 K C -1.309 175.161 176.600 -0.216 0.000 0.942 133 K CA -0.880 55.290 56.287 -0.195 0.000 0.816 133 K CB 2.903 35.158 32.500 -0.407 0.000 1.155 133 K HN 0.253 nan 8.250 nan 0.000 0.428 134 V N 2.491 122.152 119.914 -0.422 0.000 2.448 134 V HA 0.400 4.520 4.120 0.000 0.000 0.295 134 V C -1.326 174.464 176.094 -0.507 0.000 1.025 134 V CA -0.911 61.234 62.300 -0.258 0.000 0.859 134 V CB 0.741 32.534 31.823 -0.049 0.000 0.988 134 V HN 0.668 nan 8.190 nan 0.000 0.431 135 W N 1.238 122.540 121.300 0.003 0.000 2.606 135 W HA 0.548 5.208 4.660 0.000 0.000 0.332 135 W C 0.232 176.746 176.519 -0.008 0.000 1.052 135 W CA -1.380 55.931 57.345 -0.056 0.000 1.223 135 W CB 0.173 29.573 29.460 -0.101 0.000 1.383 135 W HN 0.582 nan 8.180 nan 0.000 0.524 136 D N 1.772 122.226 120.400 0.089 0.000 3.939 136 D HA -0.291 4.349 4.640 0.000 0.000 0.187 136 D C 0.798 177.050 176.300 -0.079 0.000 1.256 136 D CA 1.009 54.985 54.000 -0.041 0.000 0.750 136 D CB -0.413 40.327 40.800 -0.101 0.000 0.973 136 D HN 0.476 nan 8.370 nan 0.000 0.481 137 Y N 0.088 120.366 120.300 -0.037 0.000 2.457 137 Y HA 0.133 4.683 4.550 0.000 0.000 0.292 137 Y C 1.975 177.668 175.900 -0.345 0.000 1.125 137 Y CA 0.726 58.726 58.100 -0.168 0.000 1.254 137 Y CB -0.421 38.032 38.460 -0.013 0.000 1.012 137 Y HN 0.248 nan 8.280 nan 0.000 0.555 138 E N 0.403 120.400 120.200 -0.340 0.000 2.152 138 E HA -0.074 4.277 4.350 0.000 0.000 0.192 138 E C 1.227 177.715 176.600 -0.187 0.000 0.983 138 E CA 1.915 58.190 56.400 -0.209 0.000 0.818 138 E CB 0.123 29.704 29.700 -0.198 0.000 0.758 138 E HN 0.551 nan 8.360 nan 0.000 0.467 139 T N -1.921 112.434 114.554 -0.332 0.000 2.989 139 T HA 0.276 4.626 4.350 0.000 0.000 0.250 139 T C 0.235 174.556 174.700 -0.632 0.000 0.981 139 T CA 0.243 62.141 62.100 -0.337 0.000 0.980 139 T CB 1.201 69.987 68.868 -0.136 0.000 1.133 139 T HN 0.266 nan 8.240 nan 0.000 0.489 140 G N 2.932 111.417 108.800 -0.525 0.000 3.038 140 G HA2 -0.024 3.936 3.960 0.000 0.000 0.241 140 G HA3 -0.024 3.936 3.960 0.000 0.000 0.241 140 G C -1.451 173.388 174.900 -0.102 0.000 0.968 140 G CA -0.558 44.333 45.100 -0.348 0.000 0.949 140 G HN 0.329 nan 8.290 nan 0.000 0.394 141 D N 1.291 121.701 120.400 0.016 0.000 2.977 141 D HA 0.296 4.936 4.640 0.000 0.000 0.220 141 D C 0.807 177.109 176.300 0.004 0.000 1.267 141 D CA -0.760 53.270 54.000 0.050 0.000 0.884 141 D CB 0.735 41.549 40.800 0.023 0.000 1.667 141 D HN 0.084 nan 8.370 nan 0.000 0.536 142 F N 1.370 121.230 119.950 -0.151 0.000 2.706 142 F HA -0.094 4.433 4.527 0.000 0.000 0.295 142 F C 1.987 177.521 175.800 -0.443 0.000 1.228 142 F CA 0.503 58.231 58.000 -0.455 0.000 1.474 142 F CB -0.536 38.249 39.000 -0.358 0.000 1.120 142 F HN 0.378 nan 8.300 nan 0.000 0.605 143 E N 0.153 120.274 120.200 -0.132 0.000 2.950 143 E HA -0.353 3.997 4.350 0.000 0.000 0.208 143 E C 1.088 177.568 176.600 -0.200 0.000 0.906 143 E CA 2.122 58.428 56.400 -0.156 0.000 1.607 143 E CB -0.326 29.281 29.700 -0.156 0.000 1.582 143 E HN 0.406 nan 8.360 nan 0.000 0.440 144 R N -0.769 119.575 120.500 -0.259 0.000 2.836 144 R HA 0.443 4.783 4.340 0.000 0.000 0.269 144 R C -1.085 175.053 176.300 -0.269 0.000 1.010 144 R CA -0.337 55.604 56.100 -0.265 0.000 0.930 144 R CB 2.356 32.491 30.300 -0.275 0.000 1.218 144 R HN 0.031 nan 8.270 nan 0.000 0.473 145 T N 2.140 116.560 114.554 -0.224 0.000 2.863 145 T HA 0.465 4.815 4.350 0.000 0.000 0.285 145 T C -0.613 174.052 174.700 -0.058 0.000 1.009 145 T CA -0.717 61.286 62.100 -0.162 0.000 0.989 145 T CB 1.137 69.925 68.868 -0.134 0.000 1.004 145 T HN 0.185 nan 8.240 nan 0.000 0.455 146 L N 3.177 124.365 121.223 -0.059 0.000 2.295 146 L HA 0.538 4.878 4.340 0.000 0.000 0.281 146 L C 0.026 176.939 176.870 0.072 0.000 1.018 146 L CA -0.785 54.036 54.840 -0.031 0.000 0.841 146 L CB 1.002 42.681 42.059 -0.634 0.000 1.218 146 L HN 0.445 nan 8.230 nan 0.000 0.424 147 K N 1.240 121.847 120.400 0.345 0.000 2.166 147 K HA 0.779 5.099 4.320 0.000 0.000 0.245 147 K C 0.651 177.491 176.600 0.401 0.000 0.967 147 K CA -0.198 56.282 56.287 0.321 0.000 0.863 147 K CB 2.088 34.726 32.500 0.230 0.000 1.107 147 K HN 0.705 nan 8.250 nan 0.000 0.436 148 G N 0.451 109.411 108.800 0.268 0.000 2.870 148 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 148 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 148 G C -0.551 174.365 174.900 0.027 0.000 0.973 148 G CA -0.579 44.581 45.100 0.100 0.000 0.807 148 G HN 0.515 nan 8.290 nan 0.000 0.573 149 H N 0.632 119.806 119.070 0.173 0.000 2.482 149 H HA 0.510 5.066 4.556 0.000 0.000 0.344 149 H C 1.368 176.737 175.328 0.067 0.000 1.151 149 H CA 0.855 56.967 56.048 0.107 0.000 1.300 149 H CB 1.793 31.640 29.762 0.141 0.000 1.494 149 H HN 0.046 nan 8.280 nan 0.000 0.542 150 T N 0.827 115.501 114.554 0.199 0.000 2.809 150 T HA -0.094 4.256 4.350 0.000 0.000 0.260 150 T C 1.239 175.987 174.700 0.080 0.000 1.039 150 T CA 1.050 63.214 62.100 0.107 0.000 1.141 150 T CB 0.292 69.200 68.868 0.067 0.000 0.869 150 T HN 0.573 nan 8.240 nan 0.000 0.437 151 D N -0.509 119.923 120.400 0.053 0.000 2.856 151 D HA 0.253 4.893 4.640 0.000 0.000 0.283 151 D C 0.132 176.431 176.300 -0.002 0.000 1.051 151 D CA 0.395 54.403 54.000 0.014 0.000 0.965 151 D CB 1.107 41.900 40.800 -0.012 0.000 1.201 151 D HN 0.134 nan 8.370 nan 0.000 0.474 152 S N -0.650 115.020 115.700 -0.051 0.000 2.558 152 S HA 0.337 4.807 4.470 0.000 0.000 0.277 152 S C -1.450 173.059 174.600 -0.150 0.000 1.143 152 S CA -0.622 57.543 58.200 -0.057 0.000 0.865 152 S CB 1.820 65.003 63.200 -0.028 0.000 1.102 152 S HN -0.071 nan 8.310 nan 0.000 0.454 153 V N 3.740 123.590 119.914 -0.107 0.000 2.328 153 V HA 0.382 4.502 4.120 0.000 0.000 0.278 153 V C 0.496 176.544 176.094 -0.076 0.000 1.021 153 V CA -0.231 61.981 62.300 -0.145 0.000 0.838 153 V CB 1.228 33.027 31.823 -0.040 0.000 0.999 153 V HN 0.916 nan 8.190 nan 0.000 0.447 154 Q N 1.853 121.612 119.800 -0.070 0.000 2.349 154 Q HA 0.181 4.521 4.340 0.000 0.000 0.209 154 Q C 0.211 176.206 176.000 -0.009 0.000 0.920 154 Q CA 0.701 56.491 55.803 -0.020 0.000 0.901 154 Q CB 0.556 29.302 28.738 0.013 0.000 1.021 154 Q HN 0.875 nan 8.270 nan 0.000 0.519 155 D N -1.579 118.817 120.400 -0.006 0.000 2.552 155 D HA 0.564 5.204 4.640 0.000 0.000 0.239 155 D C -1.415 174.883 176.300 -0.002 0.000 1.139 155 D CA -0.565 53.436 54.000 0.003 0.000 0.914 155 D CB 1.727 42.542 40.800 0.024 0.000 1.461 155 D HN -0.086 nan 8.370 nan 0.000 0.462 156 I N 0.318 120.870 120.570 -0.029 0.000 2.802 156 I HA 0.548 4.718 4.170 0.000 0.000 0.298 156 I C -1.064 174.995 176.117 -0.097 0.000 1.176 156 I CA -0.785 60.465 61.300 -0.083 0.000 1.025 156 I CB 2.302 40.205 38.000 -0.161 0.000 1.243 156 I HN 0.193 nan 8.210 nan 0.000 0.424 157 S N 4.329 119.953 115.700 -0.127 0.000 2.626 157 S HA 0.562 5.032 4.470 0.000 0.000 0.275 157 S C -1.226 173.340 174.600 -0.056 0.000 1.175 157 S CA -0.480 57.677 58.200 -0.071 0.000 0.982 157 S CB 0.601 63.824 63.200 0.037 0.000 1.093 157 S HN 0.438 nan 8.310 nan 0.000 0.472 158 F N 3.618 123.550 119.950 -0.031 0.000 2.382 158 F HA 0.292 4.819 4.527 0.000 0.000 0.331 158 F C 1.319 177.100 175.800 -0.031 0.000 1.121 158 F CA -0.590 57.353 58.000 -0.095 0.000 1.183 158 F CB 0.779 39.676 39.000 -0.172 0.000 1.207 158 F HN 0.704 nan 8.300 nan 0.000 0.555 159 D N 1.342 121.861 120.400 0.199 0.000 2.398 159 D HA -0.048 4.592 4.640 0.000 0.000 0.247 159 D C 0.987 177.350 176.300 0.105 0.000 1.227 159 D CA -0.144 53.932 54.000 0.127 0.000 0.980 159 D CB 0.226 41.079 40.800 0.087 0.000 1.106 159 D HN 0.762 nan 8.370 nan 0.000 0.493 160 H N -0.142 118.944 119.070 0.027 0.000 2.352 160 H HA -0.146 4.410 4.556 0.000 0.000 0.299 160 H C 1.580 176.890 175.328 -0.030 0.000 1.097 160 H CA 1.847 57.902 56.048 0.012 0.000 1.311 160 H CB 0.291 30.067 29.762 0.023 0.000 1.377 160 H HN 0.430 nan 8.280 nan 0.000 0.504 161 S N -0.420 115.137 115.700 -0.238 0.000 2.419 161 S HA -0.002 4.468 4.470 0.000 0.000 0.233 161 S C 1.685 176.113 174.600 -0.287 0.000 1.016 161 S CA 0.794 58.818 58.200 -0.293 0.000 0.974 161 S CB -0.255 62.876 63.200 -0.115 0.000 0.786 161 S HN 0.793 nan 8.310 nan 0.000 0.492 162 G N 1.000 109.570 108.800 -0.383 0.000 2.160 162 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 162 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 162 G C 0.481 175.170 174.900 -0.352 0.000 1.022 162 G CA 0.611 45.252 45.100 -0.766 0.000 0.741 162 G HN 0.501 nan 8.290 nan 0.000 0.508 163 K N -1.380 118.928 120.400 -0.154 0.000 2.425 163 K HA 0.471 4.791 4.320 0.000 0.000 0.201 163 K C 0.596 177.247 176.600 0.085 0.000 1.128 163 K CA 0.176 56.474 56.287 0.019 0.000 1.000 163 K CB 0.493 33.008 32.500 0.026 0.000 0.961 163 K HN 0.376 nan 8.250 nan 0.000 0.555 164 L N 1.348 122.604 121.223 0.055 0.000 2.362 164 L HA 0.506 4.846 4.340 0.000 0.000 0.271 164 L C -1.312 175.672 176.870 0.191 0.000 1.002 164 L CA -1.072 53.848 54.840 0.133 0.000 0.818 164 L CB 1.825 43.948 42.059 0.106 0.000 1.298 164 L HN -0.144 nan 8.230 nan 0.000 0.420 165 L N 2.687 124.048 121.223 0.230 0.000 2.376 165 L HA 0.877 5.217 4.340 0.000 0.000 0.275 165 L C -0.467 176.549 176.870 0.243 0.000 0.987 165 L CA -0.278 54.663 54.840 0.170 0.000 0.828 165 L CB 1.581 43.635 42.059 -0.010 0.000 1.249 165 L HN 0.678 nan 8.230 nan 0.000 0.409 166 A N 3.343 126.255 122.820 0.152 0.000 2.306 166 A HA 0.849 5.169 4.320 0.000 0.000 0.314 166 A C -0.220 177.478 177.584 0.191 0.000 1.164 166 A CA 0.103 52.253 52.037 0.188 0.000 0.822 166 A CB 0.867 19.933 19.000 0.109 0.000 1.130 166 A HN 0.924 nan 8.150 nan 0.000 0.496 167 S N -0.092 115.794 115.700 0.309 0.000 2.671 167 S HA 0.762 5.232 4.470 0.000 0.000 0.299 167 S C -0.688 174.061 174.600 0.248 0.000 1.116 167 S CA -0.692 57.696 58.200 0.314 0.000 0.912 167 S CB 1.443 64.988 63.200 0.576 0.000 1.130 167 S HN 1.013 nan 8.310 nan 0.000 0.501 168 C N 1.038 120.416 119.300 0.130 0.000 2.698 168 C HA 0.944 5.404 4.460 0.000 0.000 0.309 168 C C -0.047 174.832 174.990 -0.185 0.000 1.186 168 C CA -0.079 58.943 59.018 0.007 0.000 1.474 168 C CB 1.446 29.192 27.740 0.009 0.000 2.020 168 C HN 1.051 nan 8.230 nan 0.000 0.474 169 S N 1.021 116.602 115.700 -0.199 0.000 2.671 169 S HA 0.712 5.182 4.470 0.000 0.000 0.277 169 S C 0.210 174.731 174.600 -0.131 0.000 1.165 169 S CA 0.369 58.395 58.200 -0.290 0.000 0.822 169 S CB 1.352 64.194 63.200 -0.597 0.000 1.150 169 S HN 1.183 nan 8.310 nan 0.000 0.479 170 A N 0.960 123.716 122.820 -0.108 0.000 2.259 170 A HA 0.157 4.477 4.320 0.000 0.000 0.208 170 A C 0.989 178.527 177.584 -0.076 0.000 1.201 170 A CA 0.805 52.799 52.037 -0.071 0.000 0.824 170 A CB -0.610 18.364 19.000 -0.045 0.000 0.838 170 A HN 0.792 nan 8.150 nan 0.000 0.485 171 D N -0.499 119.863 120.400 -0.064 0.000 2.347 171 D HA -0.007 4.633 4.640 0.000 0.000 0.213 171 D C 0.735 177.000 176.300 -0.058 0.000 0.985 171 D CA 0.764 54.741 54.000 -0.038 0.000 0.879 171 D CB -0.342 40.469 40.800 0.018 0.000 0.919 171 D HN 0.523 nan 8.370 nan 0.000 0.526 172 M N -0.384 119.182 119.600 -0.057 0.000 3.005 172 M HA -0.128 4.352 4.480 0.000 0.000 0.219 172 M C -0.642 175.613 176.300 -0.075 0.000 0.552 172 M CA 0.483 55.769 55.300 -0.023 0.000 0.818 172 M CB -2.373 30.230 32.600 0.005 0.000 2.929 172 M HN -0.090 nan 8.290 nan 0.000 0.384 173 T N 0.667 115.153 114.554 -0.113 0.000 2.944 173 T HA 0.849 5.199 4.350 0.000 0.000 0.284 173 T C 0.242 174.865 174.700 -0.128 0.000 1.010 173 T CA -0.655 61.314 62.100 -0.218 0.000 1.025 173 T CB 2.169 70.956 68.868 -0.135 0.000 1.079 173 T HN 0.303 nan 8.240 nan 0.000 0.516 174 I N 1.386 121.810 120.570 -0.243 0.000 2.583 174 I HA 0.267 4.437 4.170 0.000 0.000 0.276 174 I C -0.040 175.973 176.117 -0.173 0.000 1.089 174 I CA -0.808 60.388 61.300 -0.173 0.000 1.103 174 I CB 1.079 38.863 38.000 -0.361 0.000 1.209 174 I HN 0.338 nan 8.210 nan 0.000 0.484 175 K N 5.732 126.082 120.400 -0.083 0.000 2.298 175 K HA 0.451 4.771 4.320 0.000 0.000 0.280 175 K C -0.628 175.830 176.600 -0.236 0.000 1.032 175 K CA -0.377 55.705 56.287 -0.342 0.000 0.958 175 K CB 1.848 33.919 32.500 -0.714 0.000 0.978 175 K HN 0.494 nan 8.250 nan 0.000 0.472 176 L N 4.130 125.162 121.223 -0.318 0.000 2.287 176 L HA 0.370 4.710 4.340 0.000 0.000 0.287 176 L C -1.260 175.518 176.870 -0.153 0.000 1.022 176 L CA -0.732 54.046 54.840 -0.103 0.000 0.814 176 L CB 0.598 42.612 42.059 -0.074 0.000 1.217 176 L HN 0.556 nan 8.230 nan 0.000 0.420 177 W N 2.739 124.052 121.300 0.022 0.000 2.706 177 W HA 0.367 5.027 4.660 0.000 0.000 0.346 177 W C -0.203 176.391 176.519 0.124 0.000 1.071 177 W CA -0.742 56.639 57.345 0.061 0.000 1.206 177 W CB 0.862 30.396 29.460 0.123 0.000 1.413 177 W HN 0.350 nan 8.180 nan 0.000 0.542 178 D N 0.854 121.469 120.400 0.357 0.000 2.198 178 D HA 0.140 4.780 4.640 0.000 0.000 0.245 178 D C -0.657 175.889 176.300 0.410 0.000 1.079 178 D CA -0.503 53.670 54.000 0.289 0.000 0.854 178 D CB 0.978 41.869 40.800 0.151 0.000 1.148 178 D HN 0.234 nan 8.370 nan 0.000 0.456 179 F N 1.804 121.823 119.950 0.114 0.000 2.660 179 F HA 0.181 4.708 4.527 0.000 0.000 0.297 179 F C 2.115 177.904 175.800 -0.018 0.000 1.132 179 F CA -0.170 57.867 58.000 0.060 0.000 1.372 179 F CB 0.006 39.036 39.000 0.051 0.000 1.003 179 F HN 0.487 nan 8.300 nan 0.000 0.524 180 Q N -0.401 119.460 119.800 0.102 0.000 2.439 180 Q HA -0.006 4.334 4.340 0.000 0.000 0.211 180 Q C 1.836 177.821 176.000 -0.025 0.000 0.978 180 Q CA 1.180 56.997 55.803 0.024 0.000 0.897 180 Q CB 0.013 28.780 28.738 0.047 0.000 0.956 180 Q HN 0.655 nan 8.270 nan 0.000 0.483 181 G N -1.205 107.575 108.800 -0.033 0.000 3.288 181 G HA2 -0.233 3.727 3.960 0.000 0.000 0.195 181 G HA3 -0.233 3.727 3.960 0.000 0.000 0.195 181 G C 0.261 175.201 174.900 0.065 0.000 1.093 181 G CA 0.071 45.080 45.100 -0.152 0.000 0.852 181 G HN 0.307 nan 8.290 nan 0.000 0.453 182 F N 1.827 121.761 119.950 -0.026 0.000 2.373 182 F HA 0.498 5.025 4.527 0.000 0.000 0.253 182 F C 0.789 176.697 175.800 0.180 0.000 0.954 182 F CA 0.461 58.490 58.000 0.050 0.000 1.136 182 F CB -0.475 38.537 39.000 0.020 0.000 1.342 182 F HN 0.057 nan 8.300 nan 0.000 0.701 183 E N 1.221 121.402 120.200 -0.031 0.000 2.415 183 E HA 0.000 4.350 4.350 0.000 0.000 0.262 183 E C -0.116 176.385 176.600 -0.165 0.000 1.038 183 E CA -0.105 56.099 56.400 -0.326 0.000 0.921 183 E CB 0.686 30.257 29.700 -0.215 0.000 0.950 183 E HN 0.298 nan 8.360 nan 0.000 0.438 184 C N 2.856 121.932 119.300 -0.374 0.000 2.689 184 C HA 0.153 4.613 4.460 0.000 0.000 0.409 184 C C 1.716 176.508 174.990 -0.330 0.000 1.293 184 C CA -0.233 58.458 59.018 -0.546 0.000 2.136 184 C CB -0.829 26.378 27.740 -0.889 0.000 2.719 184 C HN 0.751 nan 8.230 nan 0.000 0.644 185 I N 1.482 121.879 120.570 -0.288 0.000 3.132 185 I HA 0.280 4.450 4.170 0.000 0.000 0.255 185 I C 1.204 177.215 176.117 -0.176 0.000 1.118 185 I CA 0.224 61.422 61.300 -0.170 0.000 1.463 185 I CB -0.138 37.806 38.000 -0.093 0.000 1.356 185 I HN 0.582 nan 8.210 nan 0.000 0.463 186 R N -0.505 119.873 120.500 -0.203 0.000 2.837 186 R HA 0.535 4.875 4.340 0.000 0.000 0.271 186 R C -1.189 174.980 176.300 -0.218 0.000 0.993 186 R CA -0.370 55.633 56.100 -0.162 0.000 0.931 186 R CB 2.507 32.745 30.300 -0.103 0.000 1.206 186 R HN -0.151 nan 8.270 nan 0.000 0.474 187 T N 2.223 116.690 114.554 -0.145 0.000 2.824 187 T HA 0.490 4.840 4.350 0.000 0.000 0.282 187 T C -0.917 173.767 174.700 -0.026 0.000 0.993 187 T CA -0.523 61.493 62.100 -0.140 0.000 0.967 187 T CB 0.944 69.764 68.868 -0.081 0.000 0.960 187 T HN 0.329 nan 8.240 nan 0.000 0.441 188 M N 4.091 123.577 119.600 -0.191 0.000 2.167 188 M HA 0.401 4.881 4.480 0.000 0.000 0.333 188 M C -0.470 175.633 176.300 -0.329 0.000 1.030 188 M CA -0.518 54.617 55.300 -0.275 0.000 0.963 188 M CB 1.255 33.425 32.600 -0.716 0.000 1.589 188 M HN 0.519 nan 8.290 nan 0.000 0.431 189 H N 1.562 120.559 119.070 -0.122 0.000 2.466 189 H HA 0.649 5.205 4.556 0.000 0.000 0.338 189 H C 0.275 175.761 175.328 0.263 0.000 1.091 189 H CA -0.331 55.731 56.048 0.024 0.000 1.207 189 H CB 1.880 31.665 29.762 0.039 0.000 1.466 189 H HN 0.963 nan 8.280 nan 0.000 0.493 190 G N 1.953 110.983 108.800 0.384 0.000 4.253 190 G HA2 -0.099 3.861 3.960 0.000 0.000 0.169 190 G HA3 -0.099 3.861 3.960 0.000 0.000 0.169 190 G C -0.252 174.765 174.900 0.195 0.000 1.295 190 G CA -0.379 44.939 45.100 0.363 0.000 1.021 190 G HN 0.521 nan 8.290 nan 0.000 0.381 191 H N 1.571 120.818 119.070 0.295 0.000 3.134 191 H HA 0.063 4.619 4.556 0.000 0.000 0.326 191 H C 0.220 175.609 175.328 0.102 0.000 1.017 191 H CA 1.038 57.187 56.048 0.169 0.000 1.359 191 H CB 1.100 30.956 29.762 0.158 0.000 1.300 191 H HN 0.266 nan 8.280 nan 0.000 0.596 192 D N 0.526 121.058 120.400 0.221 0.000 2.339 192 D HA 0.064 4.704 4.640 0.000 0.000 0.217 192 D C 0.526 176.891 176.300 0.109 0.000 1.050 192 D CA 0.728 54.807 54.000 0.132 0.000 0.856 192 D CB 0.476 41.342 40.800 0.110 0.000 0.922 192 D HN 0.567 nan 8.370 nan 0.000 0.518 193 H N -1.137 117.924 119.070 -0.014 0.000 2.947 193 H HA 0.229 4.785 4.556 0.000 0.000 0.290 193 H C -0.476 174.765 175.328 -0.145 0.000 1.430 193 H CA -0.971 55.011 56.048 -0.111 0.000 1.189 193 H CB 0.842 30.483 29.762 -0.203 0.000 1.875 193 H HN -0.301 nan 8.280 nan 0.000 0.568 194 N N 0.723 119.422 118.700 -0.003 0.000 1.960 194 N HA -0.114 4.626 4.740 0.000 0.000 0.299 194 N C -1.096 174.358 175.510 -0.095 0.000 1.267 194 N CA 0.667 53.691 53.050 -0.043 0.000 0.802 194 N CB 0.263 38.733 38.487 -0.028 0.000 1.031 194 N HN 0.303 nan 8.380 nan 0.000 0.490 195 V N 3.175 123.053 119.914 -0.061 0.000 2.313 195 V HA 0.159 4.279 4.120 0.000 0.000 0.278 195 V C 0.933 177.028 176.094 0.002 0.000 1.017 195 V CA -0.419 61.834 62.300 -0.078 0.000 0.823 195 V CB 0.983 32.800 31.823 -0.010 0.000 1.010 195 V HN 0.796 nan 8.190 nan 0.000 0.443 196 S N 1.743 117.475 115.700 0.053 0.000 2.568 196 S HA 0.354 4.824 4.470 0.000 0.000 0.232 196 S C 0.381 175.028 174.600 0.078 0.000 0.975 196 S CA -0.205 58.065 58.200 0.116 0.000 0.949 196 S CB 0.435 63.796 63.200 0.269 0.000 0.829 196 S HN 0.613 nan 8.310 nan 0.000 0.479 197 S N -0.228 115.509 115.700 0.062 0.000 2.542 197 S HA 0.678 5.148 4.470 0.000 0.000 0.276 197 S C -1.655 172.996 174.600 0.085 0.000 1.148 197 S CA -0.434 57.803 58.200 0.063 0.000 0.886 197 S CB 1.851 65.086 63.200 0.059 0.000 1.109 197 S HN 0.376 nan 8.310 nan 0.000 0.458 198 V N 2.953 122.917 119.914 0.084 0.000 3.114 198 V HA 0.969 5.089 4.120 0.000 0.000 0.308 198 V C -1.524 174.631 176.094 0.101 0.000 1.168 198 V CA -0.137 62.226 62.300 0.106 0.000 1.015 198 V CB 2.459 34.337 31.823 0.093 0.000 1.050 198 V HN 1.263 nan 8.190 nan 0.000 0.433 199 S N 4.159 119.932 115.700 0.122 0.000 2.543 199 S HA 0.639 5.109 4.470 0.000 0.000 0.273 199 S C -1.162 173.520 174.600 0.136 0.000 1.152 199 S CA -0.571 57.702 58.200 0.121 0.000 0.910 199 S CB 1.362 64.638 63.200 0.127 0.000 1.105 199 S HN 0.619 nan 8.310 nan 0.000 0.465 200 I N 3.452 124.098 120.570 0.127 0.000 2.395 200 I HA 0.245 4.415 4.170 0.000 0.000 0.289 200 I C 0.567 176.762 176.117 0.129 0.000 1.023 200 I CA -0.361 61.019 61.300 0.133 0.000 1.350 200 I CB 0.856 38.932 38.000 0.127 0.000 1.409 200 I HN 0.568 nan 8.210 nan 0.000 0.507 201 M N 7.510 127.192 119.600 0.136 0.000 2.228 201 M HA 0.207 4.687 4.480 0.000 0.000 0.326 201 M C -1.411 174.945 176.300 0.093 0.000 1.122 201 M CA -1.365 54.004 55.300 0.116 0.000 1.161 201 M CB -0.032 32.654 32.600 0.143 0.000 1.437 201 M HN 0.286 nan 8.290 nan 0.000 0.465 202 P HA -0.170 nan 4.420 nan 0.000 0.211 202 P C -0.290 177.036 177.300 0.044 0.000 1.181 202 P CA 1.425 64.545 63.100 0.034 0.000 0.929 202 P CB -0.368 31.326 31.700 -0.009 0.000 0.789 203 N N 0.378 119.104 118.700 0.043 0.000 2.394 203 N HA 0.101 4.841 4.740 0.000 0.000 0.288 203 N C 0.770 176.307 175.510 0.045 0.000 1.272 203 N CA 0.398 53.474 53.050 0.043 0.000 1.004 203 N CB -1.208 37.307 38.487 0.047 0.000 1.393 203 N HN 0.053 nan 8.380 nan 0.000 0.488 204 G N 1.069 109.900 108.800 0.051 0.000 3.106 204 G HA2 -0.149 3.811 3.960 0.000 0.000 0.230 204 G HA3 -0.149 3.811 3.960 0.000 0.000 0.230 204 G C -0.115 174.782 174.900 -0.004 0.000 0.949 204 G CA -0.212 44.917 45.100 0.048 0.000 1.827 204 G HN 0.571 nan 8.290 nan 0.000 0.573 205 D N -1.205 119.159 120.400 -0.061 0.000 2.474 205 D HA 0.124 4.764 4.640 0.000 0.000 0.213 205 D C 0.455 176.450 176.300 -0.508 0.000 1.120 205 D CA 0.201 54.044 54.000 -0.263 0.000 0.836 205 D CB 0.707 41.309 40.800 -0.329 0.000 1.019 205 D HN 0.392 nan 8.370 nan 0.000 0.507 206 H N -0.449 118.676 119.070 0.092 0.000 3.016 206 H HA 0.500 5.056 4.556 0.000 0.000 0.362 206 H C -0.641 174.777 175.328 0.151 0.000 1.233 206 H CA -0.534 55.589 56.048 0.124 0.000 1.124 206 H CB 2.178 32.008 29.762 0.113 0.000 1.850 206 H HN -0.185 nan 8.280 nan 0.000 0.549 207 I N 1.657 122.446 120.570 0.365 0.000 2.545 207 I HA 0.302 4.472 4.170 0.000 0.000 0.292 207 I C -0.452 175.896 176.117 0.386 0.000 1.040 207 I CA -0.947 60.545 61.300 0.320 0.000 1.068 207 I CB 2.200 40.364 38.000 0.273 0.000 1.251 207 I HN 0.127 nan 8.210 nan 0.000 0.424 208 V N 3.984 124.072 119.914 0.289 0.000 2.555 208 V HA 0.740 4.860 4.120 0.000 0.000 0.302 208 V C -0.107 176.156 176.094 0.282 0.000 1.038 208 V CA -0.524 61.938 62.300 0.269 0.000 0.887 208 V CB 1.469 33.374 31.823 0.137 0.000 0.991 208 V HN 0.826 nan 8.190 nan 0.000 0.434 209 S N 2.455 118.370 115.700 0.359 0.000 2.627 209 S HA 0.982 5.452 4.470 0.000 0.000 0.283 209 S C -0.742 174.029 174.600 0.285 0.000 1.127 209 S CA -0.196 58.215 58.200 0.352 0.000 0.863 209 S CB 2.322 65.847 63.200 0.543 0.000 1.121 209 S HN 1.827 nan 8.310 nan 0.000 0.479 210 A N 0.659 123.557 122.820 0.131 0.000 2.486 210 A HA 0.909 5.229 4.320 0.000 0.000 0.300 210 A C -0.411 177.075 177.584 -0.164 0.000 1.048 210 A CA -0.561 51.481 52.037 0.009 0.000 0.696 210 A CB 1.637 20.660 19.000 0.039 0.000 1.278 210 A HN 1.442 nan 8.150 nan 0.000 0.405 211 S N -0.073 115.485 115.700 -0.237 0.000 2.638 211 S HA 0.471 4.941 4.470 0.000 0.000 0.274 211 S C 0.607 175.033 174.600 -0.290 0.000 1.157 211 S CA -0.602 57.392 58.200 -0.344 0.000 0.826 211 S CB 1.411 64.162 63.200 -0.748 0.000 1.139 211 S HN 0.659 nan 8.310 nan 0.000 0.474 212 R N 0.672 120.830 120.500 -0.569 0.000 2.241 212 R HA -0.086 4.254 4.340 0.000 0.000 0.224 212 R C 0.651 176.708 176.300 -0.405 0.000 1.101 212 R CA 1.238 56.819 56.100 -0.865 0.000 0.995 212 R CB -0.659 28.891 30.300 -1.251 0.000 0.870 212 R HN 0.650 nan 8.270 nan 0.000 0.463 213 D N 0.953 121.230 120.400 -0.205 0.000 2.263 213 D HA -0.223 4.417 4.640 0.000 0.000 0.193 213 D C 0.428 176.720 176.300 -0.012 0.000 1.013 213 D CA 1.620 55.600 54.000 -0.034 0.000 0.892 213 D CB 0.002 40.853 40.800 0.084 0.000 0.909 213 D HN 0.167 nan 8.370 nan 0.000 0.449 214 K N -2.277 118.111 120.400 -0.020 0.000 3.379 214 K HA -0.119 4.201 4.320 0.000 0.000 0.300 214 K C -0.599 176.083 176.600 0.136 0.000 1.302 214 K CA 0.722 57.051 56.287 0.071 0.000 0.877 214 K CB -1.994 30.557 32.500 0.086 0.000 1.343 214 K HN 0.141 nan 8.250 nan 0.000 0.488 215 T N 0.552 115.173 114.554 0.113 0.000 2.907 215 T HA 0.713 5.063 4.350 0.000 0.000 0.292 215 T C -0.231 174.579 174.700 0.182 0.000 1.043 215 T CA -0.654 61.547 62.100 0.169 0.000 1.003 215 T CB 1.895 70.899 68.868 0.227 0.000 1.084 215 T HN 0.127 nan 8.240 nan 0.000 0.483 216 I N 2.310 122.970 120.570 0.150 0.000 2.436 216 I HA 0.429 4.599 4.170 0.000 0.000 0.289 216 I C -0.153 176.096 176.117 0.220 0.000 1.010 216 I CA -0.812 60.563 61.300 0.125 0.000 1.098 216 I CB 1.665 39.530 38.000 -0.225 0.000 1.266 216 I HN 0.285 nan 8.210 nan 0.000 0.434 217 K N 6.661 127.191 120.400 0.215 0.000 2.203 217 K HA 0.652 4.972 4.320 0.000 0.000 0.251 217 K C -0.960 175.573 176.600 -0.112 0.000 0.944 217 K CA -0.907 55.317 56.287 -0.106 0.000 0.829 217 K CB 2.710 34.920 32.500 -0.483 0.000 1.125 217 K HN 0.459 nan 8.250 nan 0.000 0.430 218 M N 2.649 122.057 119.600 -0.319 0.000 2.125 218 M HA 0.301 4.781 4.480 0.000 0.000 0.321 218 M C -1.818 174.346 176.300 -0.227 0.000 0.983 218 M CA -0.558 54.673 55.300 -0.115 0.000 0.934 218 M CB 0.931 33.513 32.600 -0.030 0.000 1.542 218 M HN 0.546 nan 8.290 nan 0.000 0.424 219 W N 1.943 123.320 121.300 0.127 0.000 2.573 219 W HA 0.432 5.092 4.660 0.000 0.000 0.326 219 W C 0.119 176.780 176.519 0.238 0.000 1.049 219 W CA -0.547 56.886 57.345 0.148 0.000 1.220 219 W CB 0.734 30.259 29.460 0.108 0.000 1.373 219 W HN 0.511 nan 8.180 nan 0.000 0.507 220 E N 1.400 121.865 120.200 0.441 0.000 2.257 220 E HA 0.123 4.473 4.350 0.000 0.000 0.278 220 E C 0.703 177.388 176.600 0.142 0.000 1.049 220 E CA -0.146 56.438 56.400 0.307 0.000 0.876 220 E CB 1.119 30.951 29.700 0.220 0.000 1.035 220 E HN 0.442 nan 8.360 nan 0.000 0.419 221 V N 4.654 124.594 119.914 0.043 0.000 2.332 221 V HA -0.317 3.803 4.120 0.000 0.000 0.248 221 V C 1.898 177.979 176.094 -0.021 0.000 1.055 221 V CA 2.349 64.662 62.300 0.022 0.000 1.038 221 V CB -0.580 31.241 31.823 -0.005 0.000 0.651 221 V HN 0.775 nan 8.190 nan 0.000 0.450 222 Q N 0.300 120.062 119.800 -0.064 0.000 2.360 222 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 222 Q C 1.189 177.109 176.000 -0.133 0.000 0.915 222 Q CA 0.992 56.746 55.803 -0.082 0.000 0.943 222 Q CB -0.047 28.645 28.738 -0.078 0.000 1.064 222 Q HN 0.677 nan 8.270 nan 0.000 0.511 223 T N -5.135 109.312 114.554 -0.179 0.000 3.087 223 T HA 0.363 4.713 4.350 0.000 0.000 0.283 223 T C 1.336 175.892 174.700 -0.240 0.000 0.956 223 T CA -0.005 61.869 62.100 -0.377 0.000 0.894 223 T CB 0.688 69.058 68.868 -0.831 0.000 1.160 223 T HN 0.381 nan 8.240 nan 0.000 0.532 224 G N 1.522 110.313 108.800 -0.015 0.000 2.212 224 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 224 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 224 G C 0.043 175.185 174.900 0.405 0.000 1.002 224 G CA 0.232 45.425 45.100 0.155 0.000 0.729 224 G HN 0.730 nan 8.290 nan 0.000 0.517 225 Y N -1.096 119.336 120.300 0.219 0.000 2.346 225 Y HA 0.316 4.866 4.550 0.000 0.000 0.330 225 Y C 1.461 177.488 175.900 0.212 0.000 1.178 225 Y CA -0.779 57.433 58.100 0.187 0.000 1.331 225 Y CB 0.853 39.370 38.460 0.095 0.000 1.253 225 Y HN 0.231 nan 8.280 nan 0.000 0.529 226 C N 4.953 124.343 119.300 0.150 0.000 2.499 226 C HA 0.324 4.784 4.460 0.000 0.000 0.386 226 C C 1.110 175.951 174.990 -0.249 0.000 1.293 226 C CA -0.322 58.449 59.018 -0.411 0.000 1.884 226 C CB -1.017 26.272 27.740 -0.752 0.000 2.509 226 C HN 0.798 nan 8.230 nan 0.000 0.566 227 V N 4.595 124.351 119.914 -0.263 0.000 3.151 227 V HA 0.285 4.405 4.120 0.000 0.000 0.241 227 V C 0.595 176.547 176.094 -0.237 0.000 1.173 227 V CA 0.797 63.001 62.300 -0.161 0.000 1.154 227 V CB -0.557 31.221 31.823 -0.075 0.000 0.898 227 V HN 0.788 nan 8.190 nan 0.000 0.473 228 K N -0.178 120.033 120.400 -0.316 0.000 2.469 228 K HA 0.670 4.990 4.320 0.000 0.000 0.254 228 K C -1.305 175.047 176.600 -0.414 0.000 0.939 228 K CA -0.317 55.738 56.287 -0.386 0.000 0.812 228 K CB 2.649 34.872 32.500 -0.461 0.000 1.301 228 K HN 0.006 nan 8.250 nan 0.000 0.433 229 T N 2.049 116.345 114.554 -0.430 0.000 2.881 229 T HA 0.437 4.787 4.350 0.000 0.000 0.291 229 T C -1.296 173.198 174.700 -0.343 0.000 0.990 229 T CA -0.576 61.347 62.100 -0.296 0.000 0.976 229 T CB 0.205 68.944 68.868 -0.215 0.000 0.970 229 T HN 0.243 nan 8.240 nan 0.000 0.438 230 F N 3.503 123.293 119.950 -0.265 0.000 2.368 230 F HA 0.299 4.826 4.527 0.000 0.000 0.362 230 F C 1.354 177.020 175.800 -0.223 0.000 1.137 230 F CA -0.873 56.896 58.000 -0.385 0.000 1.161 230 F CB 0.311 38.747 39.000 -0.940 0.000 1.265 230 F HN 0.353 nan 8.300 nan 0.000 0.530 231 T N 0.678 115.282 114.554 0.082 0.000 2.869 231 T HA 0.645 4.995 4.350 0.000 0.000 0.295 231 T C 0.735 175.635 174.700 0.334 0.000 0.987 231 T CA -0.192 62.006 62.100 0.163 0.000 1.109 231 T CB 1.772 70.700 68.868 0.100 0.000 0.932 231 T HN 0.783 nan 8.240 nan 0.000 0.518 232 G N 1.523 110.538 108.800 0.359 0.000 3.364 232 G HA2 0.230 4.190 3.960 0.000 0.000 0.137 232 G HA3 0.230 4.190 3.960 0.000 0.000 0.137 232 G C -0.701 174.310 174.900 0.185 0.000 1.298 232 G CA -0.668 44.669 45.100 0.395 0.000 1.341 232 G HN 0.746 nan 8.290 nan 0.000 0.718 233 H N 0.681 119.895 119.070 0.239 0.000 2.745 233 H HA 0.551 5.107 4.556 0.000 0.000 0.373 233 H C 1.067 176.453 175.328 0.097 0.000 1.226 233 H CA -0.200 55.923 56.048 0.126 0.000 1.435 233 H CB 0.911 30.741 29.762 0.114 0.000 1.461 233 H HN 0.162 nan 8.280 nan 0.000 0.616 234 R N 0.428 121.044 120.500 0.194 0.000 2.317 234 R HA 0.100 4.440 4.340 0.000 0.000 0.208 234 R C -0.454 175.905 176.300 0.098 0.000 0.914 234 R CA 0.387 56.557 56.100 0.117 0.000 1.060 234 R CB 0.135 30.479 30.300 0.075 0.000 1.015 234 R HN 0.672 nan 8.270 nan 0.000 0.498 235 E N -1.360 118.910 120.200 0.116 0.000 2.433 235 E HA 0.079 4.429 4.350 0.000 0.000 0.273 235 E C -0.865 175.804 176.600 0.115 0.000 0.950 235 E CA -0.969 55.486 56.400 0.091 0.000 0.796 235 E CB 0.507 30.247 29.700 0.066 0.000 1.330 235 E HN -0.096 nan 8.360 nan 0.000 0.455 236 W N 2.012 123.246 121.300 -0.110 0.000 2.700 236 W HA -0.101 4.559 4.660 0.000 0.000 0.320 236 W C -0.834 175.569 176.519 -0.194 0.000 0.942 236 W CA 0.381 57.641 57.345 -0.142 0.000 1.117 236 W CB -0.066 29.307 29.460 -0.145 0.000 1.086 236 W HN 0.063 nan 8.180 nan 0.000 0.541 237 V N 9.415 129.528 119.914 0.332 0.000 2.435 237 V HA 0.333 4.453 4.120 0.000 0.000 0.290 237 V C 1.127 177.325 176.094 0.174 0.000 1.030 237 V CA -0.604 61.723 62.300 0.046 0.000 0.881 237 V CB 1.530 33.314 31.823 -0.066 0.000 0.983 237 V HN 0.541 nan 8.190 nan 0.000 0.445 238 R N 2.762 123.242 120.500 -0.033 0.000 2.225 238 R HA 0.413 4.753 4.340 0.000 0.000 0.194 238 R C 0.008 176.296 176.300 -0.021 0.000 0.957 238 R CA 0.383 56.442 56.100 -0.069 0.000 1.042 238 R CB 0.635 30.785 30.300 -0.250 0.000 1.004 238 R HN 0.636 nan 8.270 nan 0.000 0.509 239 M N 0.455 120.043 119.600 -0.020 0.000 2.414 239 M HA 0.243 4.723 4.480 0.000 0.000 0.287 239 M C -1.967 174.352 176.300 0.031 0.000 1.181 239 M CA -0.610 54.693 55.300 0.005 0.000 0.933 239 M CB 2.608 35.196 32.600 -0.019 0.000 1.732 239 M HN -0.192 nan 8.290 nan 0.000 0.486 240 V N 1.735 121.683 119.914 0.057 0.000 2.789 240 V HA 0.838 4.958 4.120 0.000 0.000 0.311 240 V C -0.962 175.205 176.094 0.121 0.000 1.073 240 V CA -0.868 61.478 62.300 0.076 0.000 0.921 240 V CB 2.013 33.860 31.823 0.041 0.000 1.009 240 V HN 0.840 nan 8.190 nan 0.000 0.426 241 R N 2.500 123.115 120.500 0.192 0.000 2.621 241 R HA 0.648 4.988 4.340 0.000 0.000 0.284 241 R C -3.105 173.429 176.300 0.391 0.000 0.998 241 R CA -2.071 54.208 56.100 0.298 0.000 0.895 241 R CB 2.700 33.219 30.300 0.365 0.000 1.195 241 R HN 0.465 nan 8.270 nan 0.000 0.450 242 P HA 0.178 nan 4.420 nan 0.000 0.276 242 P C -0.709 176.459 177.300 -0.220 0.000 1.261 242 P CA -0.644 62.491 63.100 0.059 0.000 0.800 242 P CB 0.597 32.318 31.700 0.034 0.000 1.066 243 N N -0.286 118.114 118.700 -0.500 0.000 2.421 243 N HA 0.050 4.790 4.740 0.000 0.000 0.285 243 N C 1.103 176.312 175.510 -0.501 0.000 1.027 243 N CA -0.491 51.945 53.050 -1.023 0.000 0.918 243 N CB 0.800 38.662 38.487 -1.043 0.000 1.152 243 N HN 0.288 nan 8.380 nan 0.000 0.485 244 Q N 1.734 121.283 119.800 -0.418 0.000 2.188 244 Q HA -0.335 4.005 4.340 0.000 0.000 0.217 244 Q C 0.348 176.250 176.000 -0.163 0.000 1.018 244 Q CA 2.403 58.085 55.803 -0.201 0.000 0.910 244 Q CB -0.287 28.363 28.738 -0.146 0.000 0.979 244 Q HN 0.851 nan 8.270 nan 0.000 0.413 245 D N -1.661 118.625 120.400 -0.189 0.000 2.310 245 D HA -0.061 4.579 4.640 0.000 0.000 0.212 245 D C 1.208 177.446 176.300 -0.104 0.000 0.965 245 D CA 1.477 55.397 54.000 -0.134 0.000 0.879 245 D CB -0.358 40.361 40.800 -0.135 0.000 0.921 245 D HN 0.607 nan 8.370 nan 0.000 0.510 246 G N -0.947 107.779 108.800 -0.123 0.000 2.225 246 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 246 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 246 G C 1.323 176.192 174.900 -0.051 0.000 0.988 246 G CA 1.104 46.165 45.100 -0.065 0.000 0.625 246 G HN 0.425 nan 8.290 nan 0.000 0.527 247 T N -0.792 113.715 114.554 -0.077 0.000 2.995 247 T HA 0.490 4.840 4.350 0.000 0.000 0.269 247 T C 1.008 175.698 174.700 -0.018 0.000 1.091 247 T CA 1.227 63.303 62.100 -0.040 0.000 1.128 247 T CB 0.434 69.272 68.868 -0.050 0.000 0.891 247 T HN 0.495 nan 8.240 nan 0.000 0.492 248 L N -0.362 120.820 121.223 -0.069 0.000 2.350 248 L HA 0.719 5.059 4.340 0.000 0.000 0.260 248 L C -1.358 175.544 176.870 0.053 0.000 1.015 248 L CA -1.444 53.396 54.840 -0.000 0.000 0.821 248 L CB 2.435 44.463 42.059 -0.051 0.000 1.370 248 L HN -0.035 nan 8.230 nan 0.000 0.416 249 I N 1.114 121.807 120.570 0.205 0.000 2.533 249 I HA 0.635 4.805 4.170 0.000 0.000 0.290 249 I C -0.580 175.804 176.117 0.444 0.000 1.056 249 I CA -0.166 61.281 61.300 0.245 0.000 1.057 249 I CB 2.102 40.078 38.000 -0.041 0.000 1.240 249 I HN 0.568 nan 8.210 nan 0.000 0.423 250 A N 4.921 128.019 122.820 0.464 0.000 2.271 250 A HA 0.791 5.111 4.320 0.000 0.000 0.317 250 A C -0.222 177.475 177.584 0.189 0.000 1.245 250 A CA -0.290 51.909 52.037 0.270 0.000 0.857 250 A CB 0.705 19.686 19.000 -0.033 0.000 1.175 250 A HN 0.700 nan 8.150 nan 0.000 0.512 251 S N 0.666 116.520 115.700 0.257 0.000 2.739 251 S HA 0.784 5.254 4.470 0.000 0.000 0.306 251 S C -0.431 174.253 174.600 0.141 0.000 1.115 251 S CA -0.593 57.764 58.200 0.262 0.000 0.985 251 S CB 1.519 65.073 63.200 0.590 0.000 1.133 251 S HN 1.806 nan 8.310 nan 0.000 0.541 252 C N 1.497 120.815 119.300 0.029 0.000 3.046 252 C HA 0.825 5.285 4.460 0.000 0.000 0.388 252 C C -0.550 174.318 174.990 -0.203 0.000 1.041 252 C CA 0.473 59.441 59.018 -0.084 0.000 1.241 252 C CB 0.536 28.220 27.740 -0.092 0.000 1.638 252 C HN 1.448 nan 8.230 nan 0.000 0.539 253 S N 3.829 119.391 115.700 -0.230 0.000 2.688 253 S HA 0.506 4.976 4.470 0.000 0.000 0.275 253 S C 0.106 174.558 174.600 -0.246 0.000 1.175 253 S CA -0.330 57.699 58.200 -0.285 0.000 0.818 253 S CB 1.299 64.219 63.200 -0.467 0.000 1.157 253 S HN 0.767 nan 8.310 nan 0.000 0.482 254 N N 1.319 119.890 118.700 -0.213 0.000 2.463 254 N HA 0.054 4.794 4.740 0.000 0.000 0.181 254 N C 0.681 176.105 175.510 -0.143 0.000 1.078 254 N CA 1.064 53.980 53.050 -0.223 0.000 0.902 254 N CB -0.152 38.239 38.487 -0.161 0.000 0.970 254 N HN 0.720 nan 8.380 nan 0.000 0.451 255 D N 0.394 120.755 120.400 -0.064 0.000 2.338 255 D HA -0.084 4.556 4.640 0.000 0.000 0.239 255 D C -0.237 176.050 176.300 -0.022 0.000 1.095 255 D CA 0.145 54.137 54.000 -0.012 0.000 0.888 255 D CB -0.324 40.514 40.800 0.064 0.000 0.899 255 D HN 0.116 nan 8.370 nan 0.000 0.525 256 Q N -1.736 118.017 119.800 -0.078 0.000 2.489 256 Q HA -0.152 4.188 4.340 0.000 0.000 0.259 256 Q C -0.490 175.515 176.000 0.008 0.000 0.934 256 Q CA 1.221 56.987 55.803 -0.062 0.000 1.131 256 Q CB -2.265 26.465 28.738 -0.014 0.000 1.472 256 Q HN 0.316 nan 8.270 nan 0.000 0.560 257 T N -0.476 114.080 114.554 0.003 0.000 2.908 257 T HA 0.675 5.025 4.350 0.000 0.000 0.290 257 T C -0.786 173.904 174.700 -0.017 0.000 1.034 257 T CA -0.538 61.570 62.100 0.014 0.000 1.010 257 T CB 1.673 70.573 68.868 0.053 0.000 1.068 257 T HN 0.014 nan 8.240 nan 0.000 0.481 258 V N 4.438 124.266 119.914 -0.143 0.000 2.409 258 V HA 0.558 4.678 4.120 0.000 0.000 0.291 258 V C -0.033 175.916 176.094 -0.241 0.000 1.020 258 V CA -0.868 61.308 62.300 -0.207 0.000 0.848 258 V CB 1.481 33.026 31.823 -0.462 0.000 0.990 258 V HN 0.713 nan 8.190 nan 0.000 0.430 259 R N 3.030 123.453 120.500 -0.129 0.000 2.589 259 R HA 0.749 5.089 4.340 0.000 0.000 0.293 259 R C -1.366 174.764 176.300 -0.283 0.000 0.963 259 R CA -0.745 55.128 56.100 -0.378 0.000 0.905 259 R CB 2.514 32.365 30.300 -0.748 0.000 1.144 259 R HN 0.486 nan 8.270 nan 0.000 0.459 260 V N 3.708 123.419 119.914 -0.340 0.000 2.357 260 V HA 0.338 4.458 4.120 0.000 0.000 0.284 260 V C -1.009 175.042 176.094 -0.072 0.000 1.018 260 V CA -0.720 61.551 62.300 -0.048 0.000 0.841 260 V CB 0.780 32.622 31.823 0.032 0.000 0.991 260 V HN 0.637 nan 8.190 nan 0.000 0.437 261 W N 3.265 124.582 121.300 0.028 0.000 2.639 261 W HA 0.687 5.347 4.660 0.000 0.000 0.347 261 W C -0.333 176.234 176.519 0.080 0.000 1.067 261 W CA -1.276 56.096 57.345 0.045 0.000 1.218 261 W CB 0.804 30.276 29.460 0.020 0.000 1.393 261 W HN 0.209 nan 8.180 nan 0.000 0.557 262 V N 3.120 123.254 119.914 0.366 0.000 2.427 262 V HA -0.053 4.067 4.120 0.000 0.000 0.268 262 V C 0.978 177.252 176.094 0.300 0.000 1.046 262 V CA -0.116 62.333 62.300 0.247 0.000 0.970 262 V CB 0.747 32.674 31.823 0.173 0.000 1.001 262 V HN 0.711 nan 8.190 nan 0.000 0.476 263 V N 5.484 125.532 119.914 0.223 0.000 2.392 263 V HA -0.245 3.875 4.120 0.000 0.000 0.249 263 V C 2.265 178.456 176.094 0.161 0.000 1.059 263 V CA 2.737 65.182 62.300 0.241 0.000 1.051 263 V CB -0.093 31.809 31.823 0.131 0.000 0.658 263 V HN 1.000 nan 8.190 nan 0.000 0.455 264 A N -0.722 122.155 122.820 0.096 0.000 1.855 264 A HA -0.087 4.233 4.320 0.000 0.000 0.213 264 A C 2.209 179.804 177.584 0.018 0.000 1.195 264 A CA 1.899 53.958 52.037 0.036 0.000 0.610 264 A CB -0.719 18.299 19.000 0.029 0.000 0.837 264 A HN 0.568 nan 8.150 nan 0.000 0.444 265 T N 0.053 114.637 114.554 0.050 0.000 3.081 265 T HA 0.098 4.448 4.350 0.000 0.000 0.250 265 T C 0.834 175.554 174.700 0.034 0.000 1.100 265 T CA 0.559 62.678 62.100 0.031 0.000 1.038 265 T CB -0.119 68.775 68.868 0.042 0.000 0.962 265 T HN 0.744 nan 8.240 nan 0.000 0.516 266 K N 1.537 121.984 120.400 0.079 0.000 2.971 266 K HA -0.322 3.998 4.320 0.000 0.000 0.265 266 K C -0.140 176.636 176.600 0.293 0.000 1.052 266 K CA 1.515 57.892 56.287 0.149 0.000 0.780 266 K CB -2.269 30.040 32.500 -0.318 0.000 1.214 266 K HN 0.752 nan 8.250 nan 0.000 0.478 267 E N 0.542 120.878 120.200 0.227 0.000 2.369 267 E HA 0.319 4.669 4.350 0.000 0.000 0.255 267 E C -0.006 176.731 176.600 0.228 0.000 1.172 267 E CA -0.414 56.098 56.400 0.187 0.000 0.932 267 E CB 1.317 31.073 29.700 0.093 0.000 1.040 267 E HN 0.465 nan 8.360 nan 0.000 0.454 268 C N 2.720 122.051 119.300 0.052 0.000 2.344 268 C HA 0.464 4.924 4.460 0.000 0.000 0.326 268 C C 0.934 175.845 174.990 -0.132 0.000 1.201 268 C CA -0.794 58.149 59.018 -0.125 0.000 1.410 268 C CB 0.779 28.148 27.740 -0.618 0.000 2.070 268 C HN 0.871 nan 8.230 nan 0.000 0.445 269 K N 2.717 123.078 120.400 -0.066 0.000 2.103 269 K HA 0.027 4.347 4.320 0.000 0.000 0.207 269 K C 0.939 177.487 176.600 -0.086 0.000 1.048 269 K CA 1.625 57.886 56.287 -0.043 0.000 0.930 269 K CB 0.063 32.568 32.500 0.009 0.000 0.716 269 K HN 0.921 nan 8.250 nan 0.000 0.444 270 A N 0.989 123.716 122.820 -0.154 0.000 2.515 270 A HA 0.397 4.717 4.320 0.000 0.000 0.298 270 A C -1.488 175.926 177.584 -0.282 0.000 1.059 270 A CA -0.637 51.295 52.037 -0.175 0.000 0.698 270 A CB 1.768 20.690 19.000 -0.130 0.000 1.289 270 A HN 0.100 nan 8.150 nan 0.000 0.404 271 E N 2.025 122.077 120.200 -0.246 0.000 2.182 271 E HA 0.536 4.886 4.350 0.000 0.000 0.258 271 E C -1.562 174.903 176.600 -0.227 0.000 0.879 271 E CA -0.401 55.837 56.400 -0.270 0.000 0.754 271 E CB 0.912 30.470 29.700 -0.237 0.000 1.162 271 E HN 0.627 nan 8.360 nan 0.000 0.419 272 L N 5.318 126.343 121.223 -0.330 0.000 2.261 272 L HA 0.397 4.737 4.340 0.000 0.000 0.289 272 L C 1.494 178.235 176.870 -0.215 0.000 1.059 272 L CA -0.384 54.205 54.840 -0.418 0.000 0.816 272 L CB 0.854 42.215 42.059 -1.164 0.000 1.191 272 L HN 0.522 nan 8.230 nan 0.000 0.431 273 R N 1.029 121.532 120.500 0.006 0.000 2.225 273 R HA 0.059 4.399 4.340 0.000 0.000 0.194 273 R C 0.493 176.885 176.300 0.153 0.000 0.957 273 R CA 0.192 56.328 56.100 0.060 0.000 1.042 273 R CB 0.562 30.878 30.300 0.027 0.000 1.004 273 R HN 0.586 nan 8.270 nan 0.000 0.509 274 E N 1.258 121.604 120.200 0.244 0.000 2.441 274 E HA -0.029 4.321 4.350 0.000 0.000 0.210 274 E C -0.392 176.259 176.600 0.084 0.000 1.306 274 E CA 0.337 56.817 56.400 0.133 0.000 1.307 274 E CB -0.302 29.422 29.700 0.040 0.000 1.297 274 E HN 0.197 nan 8.360 nan 0.000 0.440 275 H N 0.494 119.651 119.070 0.144 0.000 2.479 275 H HA 0.276 4.832 4.556 0.000 0.000 0.335 275 H C 1.304 176.657 175.328 0.041 0.000 1.142 275 H CA -0.245 55.855 56.048 0.086 0.000 1.234 275 H CB 1.023 30.840 29.762 0.092 0.000 1.503 275 H HN 0.070 nan 8.280 nan 0.000 0.510 276 R N 0.945 121.578 120.500 0.222 0.000 2.254 276 R HA 0.095 4.435 4.340 0.000 0.000 0.195 276 R C 0.537 176.922 176.300 0.143 0.000 0.957 276 R CA 0.364 56.538 56.100 0.123 0.000 1.024 276 R CB 0.759 31.102 30.300 0.071 0.000 0.952 276 R HN 0.569 nan 8.270 nan 0.000 0.484 277 H N -0.792 118.243 119.070 -0.059 0.000 2.960 277 H HA 0.192 4.748 4.556 0.000 0.000 0.323 277 H C -0.708 174.454 175.328 -0.276 0.000 1.326 277 H CA -1.000 54.946 56.048 -0.171 0.000 1.124 277 H CB 2.332 31.964 29.762 -0.217 0.000 1.853 277 H HN -0.269 nan 8.280 nan 0.000 0.536 278 V N 2.461 122.006 119.914 -0.615 0.000 2.726 278 V HA -0.114 4.006 4.120 0.000 0.000 0.304 278 V C 0.213 175.995 176.094 -0.520 0.000 1.115 278 V CA 0.446 62.403 62.300 -0.572 0.000 1.264 278 V CB -0.049 31.331 31.823 -0.738 0.000 0.867 278 V HN 0.287 nan 8.190 nan 0.000 0.498 279 V N 5.123 124.773 119.914 -0.440 0.000 2.465 279 V HA 0.312 4.432 4.120 0.000 0.000 0.279 279 V C 0.854 176.745 176.094 -0.338 0.000 1.045 279 V CA -0.388 61.659 62.300 -0.423 0.000 0.938 279 V CB 1.265 32.905 31.823 -0.305 0.000 0.986 279 V HN 0.955 nan 8.190 nan 0.000 0.467 280 E N 1.335 121.363 120.200 -0.287 0.000 2.473 280 E HA 0.201 4.551 4.350 0.000 0.000 0.204 280 E C -0.228 176.285 176.600 -0.144 0.000 0.994 280 E CA 0.281 56.545 56.400 -0.227 0.000 0.945 280 E CB 1.200 30.784 29.700 -0.194 0.000 0.990 280 E HN 0.689 nan 8.360 nan 0.000 0.493 281 C N 0.981 120.207 119.300 -0.122 0.000 2.783 281 C HA 0.624 5.084 4.460 0.000 0.000 0.312 281 C C -1.049 173.902 174.990 -0.066 0.000 1.182 281 C CA -0.639 58.334 59.018 -0.074 0.000 1.432 281 C CB 1.026 28.727 27.740 -0.065 0.000 1.933 281 C HN 0.176 nan 8.230 nan 0.000 0.473 282 I N 1.858 122.396 120.570 -0.054 0.000 2.722 282 I HA 0.611 4.781 4.170 0.000 0.000 0.292 282 I C -0.428 175.661 176.117 -0.048 0.000 1.267 282 I CA -0.171 61.077 61.300 -0.086 0.000 1.036 282 I CB 1.962 39.868 38.000 -0.156 0.000 1.281 282 I HN 0.414 nan 8.210 nan 0.000 0.423 283 S N 2.666 118.334 115.700 -0.054 0.000 2.549 283 S HA 0.600 5.070 4.470 0.000 0.000 0.280 283 S C -1.584 173.046 174.600 0.050 0.000 1.109 283 S CA -0.532 57.713 58.200 0.076 0.000 0.905 283 S CB 1.422 64.721 63.200 0.165 0.000 1.081 283 S HN 0.494 nan 8.310 nan 0.000 0.477 284 W N 1.858 123.274 121.300 0.193 0.000 2.375 284 W HA 0.666 5.326 4.660 0.000 0.000 0.336 284 W C 0.369 176.990 176.519 0.170 0.000 1.160 284 W CA -0.539 56.906 57.345 0.167 0.000 1.266 284 W CB 0.674 30.189 29.460 0.090 0.000 1.195 284 W HN 0.706 nan 8.180 nan 0.000 0.599 285 A N 4.054 127.070 122.820 0.326 0.000 2.363 285 A HA 0.583 4.903 4.320 0.000 0.000 0.270 285 A C -1.973 175.584 177.584 -0.046 0.000 1.121 285 A CA -0.895 51.080 52.037 -0.103 0.000 0.800 285 A CB 0.010 18.902 19.000 -0.180 0.000 1.052 285 A HN 0.501 nan 8.150 nan 0.000 0.493 286 P HA 0.230 nan 4.420 nan 0.000 0.307 286 P C -0.423 176.852 177.300 -0.041 0.000 1.371 286 P CA -0.274 62.802 63.100 -0.039 0.000 0.850 286 P CB -0.019 31.690 31.700 0.015 0.000 2.144 287 E N 0.466 120.661 120.200 -0.008 0.000 2.467 287 E HA 0.282 4.632 4.350 0.000 0.000 0.321 287 E C -0.354 176.279 176.600 0.054 0.000 1.388 287 E CA -0.111 56.296 56.400 0.012 0.000 1.508 287 E CB -1.150 28.553 29.700 0.006 0.000 1.250 287 E HN 0.237 nan 8.360 nan 0.000 0.500 288 S N -0.646 115.112 115.700 0.097 0.000 2.795 288 S HA 0.045 4.515 4.470 0.000 0.000 0.230 288 S C 0.496 175.299 174.600 0.340 0.000 0.749 288 S CA -0.618 57.749 58.200 0.278 0.000 1.066 288 S CB -0.237 63.116 63.200 0.256 0.000 1.466 288 S HN 0.135 nan 8.310 nan 0.000 0.502 289 S N 1.517 117.350 115.700 0.221 0.000 2.660 289 S HA 0.062 4.532 4.470 0.000 0.000 0.228 289 S C 1.261 176.041 174.600 0.301 0.000 0.966 289 S CA 0.409 58.773 58.200 0.274 0.000 0.940 289 S CB -0.885 62.329 63.200 0.024 0.000 0.773 289 S HN 0.843 nan 8.310 nan 0.000 0.535 290 Y N 2.274 122.664 120.300 0.149 0.000 2.333 290 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 290 Y C 2.182 178.150 175.900 0.114 0.000 1.144 290 Y CA 1.081 59.244 58.100 0.105 0.000 1.228 290 Y CB -0.999 37.495 38.460 0.056 0.000 0.985 290 Y HN 0.331 nan 8.280 nan 0.000 0.542 291 S N -0.210 114.977 115.700 -0.856 0.000 2.441 291 S HA -0.329 4.141 4.470 0.000 0.000 0.242 291 S C 2.066 176.420 174.600 -0.409 0.000 1.018 291 S CA 1.386 59.100 58.200 -0.810 0.000 0.988 291 S CB -1.218 61.973 63.200 -0.014 0.000 0.778 291 S HN 0.620 nan 8.310 nan 0.000 0.498 292 S N 1.837 117.404 115.700 -0.223 0.000 2.407 292 S HA -0.257 4.213 4.470 0.000 0.000 0.244 292 S C 1.505 176.011 174.600 -0.156 0.000 1.077 292 S CA 1.751 59.860 58.200 -0.151 0.000 1.159 292 S CB -0.912 62.290 63.200 0.004 0.000 1.045 292 S HN 0.651 nan 8.310 nan 0.000 0.438 293 I N 0.837 121.317 120.570 -0.150 0.000 2.600 293 I HA -0.442 3.728 4.170 0.000 0.000 0.230 293 I C 2.091 178.141 176.117 -0.112 0.000 0.913 293 I CA 2.193 63.427 61.300 -0.110 0.000 1.228 293 I CB -0.327 37.620 38.000 -0.088 0.000 0.943 293 I HN 0.302 nan 8.210 nan 0.000 0.391 294 S N -1.267 114.337 115.700 -0.160 0.000 2.399 294 S HA -0.162 4.308 4.470 0.000 0.000 0.231 294 S C 0.959 175.500 174.600 -0.098 0.000 1.022 294 S CA 1.176 59.303 58.200 -0.122 0.000 0.983 294 S CB -0.172 62.951 63.200 -0.129 0.000 0.803 294 S HN 0.540 nan 8.310 nan 0.000 0.480 295 E N -0.466 119.665 120.200 -0.114 0.000 2.908 295 E HA 0.500 4.850 4.350 0.000 0.000 0.291 295 E C -0.685 175.859 176.600 -0.092 0.000 1.154 295 E CA -0.153 56.187 56.400 -0.099 0.000 0.784 295 E CB 0.824 30.457 29.700 -0.112 0.000 1.500 295 E HN 0.242 nan 8.360 nan 0.000 0.382 296 A N 2.372 125.154 122.820 -0.062 0.000 2.508 296 A HA 0.251 4.571 4.320 0.000 0.000 0.250 296 A C 0.790 178.364 177.584 -0.018 0.000 1.208 296 A CA 0.012 52.026 52.037 -0.038 0.000 0.960 296 A CB 0.499 19.482 19.000 -0.028 0.000 1.099 296 A HN 0.420 nan 8.150 nan 0.000 0.542 297 T N -1.453 113.087 114.554 -0.023 0.000 2.914 297 T HA 0.625 4.975 4.350 0.000 0.000 0.313 297 T C 1.361 176.054 174.700 -0.011 0.000 1.137 297 T CA 0.436 62.528 62.100 -0.014 0.000 0.946 297 T CB 0.733 69.592 68.868 -0.015 0.000 1.558 297 T HN 1.278 nan 8.240 nan 0.000 0.565 298 G N -0.324 108.472 108.800 -0.008 0.000 1.829 298 G HA2 0.148 4.108 3.960 0.000 0.000 0.214 298 G HA3 0.148 4.108 3.960 0.000 0.000 0.214 298 G C -0.061 174.839 174.900 0.000 0.000 1.627 298 G CA 0.266 45.364 45.100 -0.004 0.000 1.390 298 G HN 1.083 nan 8.290 nan 0.000 0.458 299 S N -0.252 115.452 115.700 0.005 0.000 2.580 299 S HA 0.660 5.130 4.470 0.000 0.000 0.281 299 S C 0.117 174.724 174.600 0.011 0.000 1.129 299 S CA 1.306 59.510 58.200 0.007 0.000 0.862 299 S CB 0.629 63.832 63.200 0.005 0.000 1.090 299 S HN 2.455 nan 8.310 nan 0.000 0.451 309 P HA 0.708 nan 4.420 nan 0.000 0.305 309 P C -1.424 175.868 177.300 -0.014 0.000 1.378 309 P CA -0.641 62.290 63.100 -0.282 0.000 0.926 309 P CB 1.174 32.901 31.700 0.045 0.000 1.051 310 F N 3.035 123.134 119.950 0.249 0.000 2.495 310 F HA 0.646 5.173 4.527 0.000 0.000 0.327 310 F C 0.523 176.439 175.800 0.194 0.000 1.103 310 F CA -1.271 56.852 58.000 0.204 0.000 0.949 310 F CB 2.129 41.218 39.000 0.149 0.000 1.142 310 F HN 0.153 nan 8.300 nan 0.000 0.457 311 L N 1.648 123.033 121.223 0.270 0.000 2.371 311 L HA 0.772 5.112 4.340 0.000 0.000 0.262 311 L C -1.694 175.303 176.870 0.212 0.000 1.006 311 L CA -1.048 53.819 54.840 0.044 0.000 0.818 311 L CB 2.266 43.977 42.059 -0.581 0.000 1.354 311 L HN 0.559 nan 8.230 nan 0.000 0.415 312 L N 1.896 123.194 121.223 0.125 0.000 2.344 312 L HA 0.758 5.098 4.340 0.000 0.000 0.272 312 L C 0.185 177.116 176.870 0.102 0.000 1.035 312 L CA -0.505 54.394 54.840 0.098 0.000 0.807 312 L CB 1.803 43.803 42.059 -0.098 0.000 1.237 312 L HN 0.974 nan 8.230 nan 0.000 0.442 313 S N 0.030 115.850 115.700 0.201 0.000 2.595 313 S HA 0.896 5.366 4.470 0.000 0.000 0.281 313 S C -0.571 174.114 174.600 0.141 0.000 1.117 313 S CA -0.544 57.777 58.200 0.201 0.000 0.873 313 S CB 2.228 65.694 63.200 0.443 0.000 1.108 313 S HN 0.836 nan 8.310 nan 0.000 0.477 314 G N -0.104 108.722 108.800 0.043 0.000 2.533 314 G HA2 0.722 4.682 3.960 0.000 0.000 0.304 314 G HA3 0.722 4.682 3.960 0.000 0.000 0.304 314 G C -1.097 173.717 174.900 -0.145 0.000 1.263 314 G CA -0.669 44.420 45.100 -0.019 0.000 0.964 314 G HN 1.021 nan 8.290 nan 0.000 0.479 315 S N -1.207 114.404 115.700 -0.149 0.000 2.685 315 S HA 0.433 4.903 4.470 0.000 0.000 0.282 315 S C 0.834 175.314 174.600 -0.200 0.000 1.159 315 S CA -0.726 57.289 58.200 -0.308 0.000 0.833 315 S CB 1.539 64.418 63.200 -0.536 0.000 1.151 315 S HN 0.518 nan 8.310 nan 0.000 0.485 316 R N 0.468 120.758 120.500 -0.350 0.000 2.339 316 R HA 0.047 4.387 4.340 0.000 0.000 0.199 316 R C 0.287 176.510 176.300 -0.128 0.000 1.018 316 R CA 0.593 56.388 56.100 -0.508 0.000 1.036 316 R CB -0.263 29.322 30.300 -1.192 0.000 0.899 316 R HN 0.522 nan 8.270 nan 0.000 0.473 317 D N 1.038 121.403 120.400 -0.058 0.000 2.263 317 D HA -0.105 4.535 4.640 0.000 0.000 0.208 317 D C 0.326 176.656 176.300 0.050 0.000 0.971 317 D CA 0.979 54.990 54.000 0.018 0.000 0.867 317 D CB 0.167 41.021 40.800 0.089 0.000 0.929 317 D HN 0.015 nan 8.370 nan 0.000 0.492 318 K N -2.241 118.199 120.400 0.066 0.000 3.470 318 K HA -0.118 4.202 4.320 0.000 0.000 0.305 318 K C -0.432 176.203 176.600 0.060 0.000 1.363 318 K CA 1.166 57.505 56.287 0.087 0.000 0.927 318 K CB -2.301 30.257 32.500 0.097 0.000 1.355 318 K HN 0.270 nan 8.250 nan 0.000 0.466 319 T N -0.894 113.686 114.554 0.044 0.000 3.155 319 T HA 0.584 4.934 4.350 0.000 0.000 0.384 319 T C 0.156 174.838 174.700 -0.029 0.000 1.351 319 T CA -0.740 61.362 62.100 0.004 0.000 1.198 319 T CB 0.078 68.966 68.868 0.032 0.000 1.106 319 T HN 0.169 nan 8.240 nan 0.000 0.564 320 I N 3.737 124.194 120.570 -0.187 0.000 2.818 320 I HA 0.041 4.211 4.170 0.000 0.000 0.285 320 I C 1.049 176.990 176.117 -0.294 0.000 1.160 320 I CA 0.322 61.462 61.300 -0.266 0.000 1.370 320 I CB 0.099 37.780 38.000 -0.531 0.000 1.440 320 I HN 0.396 nan 8.210 nan 0.000 0.555 321 K N 6.709 126.986 120.400 -0.205 0.000 2.109 321 K HA 0.641 4.961 4.320 0.000 0.000 0.243 321 K C -0.358 175.993 176.600 -0.414 0.000 1.006 321 K CA -0.791 55.245 56.287 -0.418 0.000 0.917 321 K CB 1.570 33.688 32.500 -0.636 0.000 1.081 321 K HN 0.471 nan 8.250 nan 0.000 0.468 322 M N 1.570 120.758 119.600 -0.687 0.000 2.324 322 M HA 0.301 4.781 4.480 0.000 0.000 0.288 322 M C -2.165 173.827 176.300 -0.513 0.000 1.097 322 M CA -0.510 54.538 55.300 -0.420 0.000 0.928 322 M CB 1.668 34.100 32.600 -0.280 0.000 1.648 322 M HN 0.583 nan 8.290 nan 0.000 0.460 323 W N 1.810 123.068 121.300 -0.070 0.000 3.129 323 W HA 0.442 5.102 4.660 0.000 0.000 0.333 323 W C -0.807 175.746 176.519 0.058 0.000 1.141 323 W CA -1.010 56.309 57.345 -0.043 0.000 1.224 323 W CB 0.600 30.030 29.460 -0.049 0.000 1.393 323 W HN 0.543 nan 8.180 nan 0.000 0.499 324 D N 0.561 121.129 120.400 0.280 0.000 2.198 324 D HA 0.379 5.019 4.640 0.000 0.000 0.245 324 D C 0.417 176.897 176.300 0.300 0.000 1.079 324 D CA -0.701 53.543 54.000 0.407 0.000 0.854 324 D CB 1.993 42.993 40.800 0.334 0.000 1.148 324 D HN 0.194 nan 8.370 nan 0.000 0.456 325 V N 1.745 121.820 119.914 0.268 0.000 2.992 325 V HA -0.052 4.068 4.120 0.000 0.000 0.250 325 V C 2.126 178.291 176.094 0.119 0.000 1.090 325 V CA 0.835 63.225 62.300 0.152 0.000 1.101 325 V CB -1.021 30.867 31.823 0.108 0.000 0.743 325 V HN 0.639 nan 8.190 nan 0.000 0.468 326 S N 2.457 118.242 115.700 0.141 0.000 2.407 326 S HA -0.272 4.198 4.470 0.000 0.000 0.235 326 S C 1.945 176.594 174.600 0.082 0.000 1.036 326 S CA 2.225 60.486 58.200 0.101 0.000 1.013 326 S CB -1.017 62.248 63.200 0.110 0.000 0.820 326 S HN 0.849 nan 8.310 nan 0.000 0.476 327 T N -2.507 112.106 114.554 0.098 0.000 3.040 327 T HA 0.454 4.804 4.350 0.000 0.000 0.252 327 T C 1.615 176.357 174.700 0.069 0.000 1.064 327 T CA 0.616 62.761 62.100 0.076 0.000 1.110 327 T CB -0.467 68.448 68.868 0.080 0.000 0.921 327 T HN 1.035 nan 8.240 nan 0.000 0.480 328 G N 1.356 110.208 108.800 0.087 0.000 2.198 328 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 328 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 328 G C -0.234 174.752 174.900 0.143 0.000 1.025 328 G CA 0.450 45.601 45.100 0.085 0.000 0.769 328 G HN 0.605 nan 8.290 nan 0.000 0.507 329 M N 0.045 119.741 119.600 0.160 0.000 2.364 329 M HA 0.578 5.059 4.480 0.000 0.000 0.334 329 M C 0.443 176.819 176.300 0.126 0.000 1.107 329 M CA -1.122 54.250 55.300 0.119 0.000 0.988 329 M CB 1.578 34.205 32.600 0.045 0.000 1.673 329 M HN 0.561 nan 8.290 nan 0.000 0.441 330 C N 6.775 126.058 119.300 -0.028 0.000 2.373 330 C HA 0.362 4.822 4.460 0.000 0.000 0.354 330 C C 1.314 176.107 174.990 -0.330 0.000 1.249 330 C CA -0.704 58.078 59.018 -0.392 0.000 1.784 330 C CB -1.149 26.051 27.740 -0.900 0.000 2.408 330 C HN 0.948 nan 8.230 nan 0.000 0.542 331 L N 5.173 126.207 121.223 -0.315 0.000 1.913 331 L HA 0.063 4.403 4.340 0.000 0.000 0.215 331 L C 1.689 178.404 176.870 -0.260 0.000 1.117 331 L CA 1.269 55.962 54.840 -0.245 0.000 0.798 331 L CB -1.237 40.681 42.059 -0.234 0.000 0.893 331 L HN 0.671 nan 8.230 nan 0.000 0.440 332 M N -0.428 119.011 119.600 -0.268 0.000 1.855 332 M HA 0.208 4.688 4.480 0.000 0.000 0.221 332 M C -0.431 175.682 176.300 -0.311 0.000 1.275 332 M CA 0.406 55.567 55.300 -0.232 0.000 0.937 332 M CB 0.465 32.961 32.600 -0.174 0.000 1.279 332 M HN 0.159 nan 8.290 nan 0.000 0.490 333 T N 1.598 116.001 114.554 -0.252 0.000 3.842 333 T HA 0.380 4.730 4.350 0.000 0.000 0.336 333 T C -0.871 173.702 174.700 -0.211 0.000 0.900 333 T CA -0.632 61.302 62.100 -0.276 0.000 1.022 333 T CB 0.724 69.441 68.868 -0.251 0.000 1.068 333 T HN 0.422 nan 8.240 nan 0.000 0.464 334 L N 3.087 124.126 121.223 -0.306 0.000 2.278 334 L HA 0.479 4.819 4.340 0.000 0.000 0.287 334 L C 0.295 177.050 176.870 -0.191 0.000 1.072 334 L CA -0.879 53.750 54.840 -0.352 0.000 0.819 334 L CB 0.979 42.421 42.059 -1.029 0.000 1.176 334 L HN 0.326 nan 8.230 nan 0.000 0.435 335 V N 4.035 123.994 119.914 0.076 0.000 2.389 335 V HA 0.232 4.352 4.120 0.000 0.000 0.264 335 V C 1.096 177.390 176.094 0.334 0.000 1.049 335 V CA -0.090 62.290 62.300 0.132 0.000 0.932 335 V CB 0.864 32.736 31.823 0.082 0.000 1.011 335 V HN 0.930 nan 8.190 nan 0.000 0.475 336 G N 3.509 112.473 108.800 0.274 0.000 2.516 336 G HA2 0.184 4.144 3.960 0.000 0.000 0.276 336 G HA3 0.184 4.144 3.960 0.000 0.000 0.276 336 G C 0.585 175.742 174.900 0.428 0.000 1.390 336 G CA -0.184 45.193 45.100 0.462 0.000 1.050 336 G HN 0.737 nan 8.290 nan 0.000 0.519 337 H N -1.157 118.057 119.070 0.240 0.000 3.144 337 H HA 0.075 4.631 4.556 0.000 0.000 0.319 337 H C 1.022 176.400 175.328 0.083 0.000 1.080 337 H CA 1.191 57.304 56.048 0.107 0.000 1.433 337 H CB 0.468 30.270 29.762 0.068 0.000 1.687 337 H HN 0.468 nan 8.280 nan 0.000 0.879 338 D N -1.597 118.932 120.400 0.216 0.000 2.331 338 D HA 0.146 4.786 4.640 0.000 0.000 0.300 338 D C -0.016 176.328 176.300 0.074 0.000 1.090 338 D CA -0.033 54.034 54.000 0.112 0.000 0.905 338 D CB 1.212 42.062 40.800 0.084 0.000 1.600 338 D HN 0.155 nan 8.370 nan 0.000 0.511 339 N N -1.370 117.368 118.700 0.063 0.000 3.167 339 N HA 0.230 4.970 4.740 0.000 0.000 0.323 339 N C -1.272 174.332 175.510 0.157 0.000 1.478 339 N CA -0.822 52.245 53.050 0.029 0.000 0.753 339 N CB 0.826 39.208 38.487 -0.176 0.000 1.721 339 N HN -0.199 nan 8.380 nan 0.000 0.618 340 W N 1.543 122.755 121.300 -0.146 0.000 2.435 340 W HA 0.079 4.739 4.660 0.000 0.000 0.337 340 W C -0.389 176.061 176.519 -0.115 0.000 1.300 340 W CA -0.715 56.552 57.345 -0.130 0.000 1.298 340 W CB -0.882 28.472 29.460 -0.177 0.000 1.217 340 W HN -0.001 nan 8.180 nan 0.000 0.565 341 V N 6.737 126.719 119.914 0.113 0.000 2.498 341 V HA 0.275 4.395 4.120 0.000 0.000 0.279 341 V C 1.107 177.207 176.094 0.012 0.000 1.048 341 V CA -0.581 61.743 62.300 0.041 0.000 0.967 341 V CB 1.316 33.141 31.823 0.004 0.000 0.988 341 V HN 0.476 nan 8.190 nan 0.000 0.473 342 R N 2.672 123.183 120.500 0.019 0.000 2.310 342 R HA 0.298 4.638 4.340 0.000 0.000 0.199 342 R C 0.708 177.010 176.300 0.003 0.000 0.891 342 R CA 0.613 56.723 56.100 0.016 0.000 1.060 342 R CB 1.014 31.344 30.300 0.050 0.000 1.188 342 R HN 0.757 nan 8.270 nan 0.000 0.607 343 G N 0.594 109.396 108.800 0.003 0.000 2.566 343 G HA2 0.540 4.500 3.960 0.000 0.000 0.311 343 G HA3 0.540 4.500 3.960 0.000 0.000 0.311 343 G C -1.308 173.578 174.900 -0.023 0.000 1.322 343 G CA -0.230 44.872 45.100 0.003 0.000 0.969 343 G HN -0.095 nan 8.290 nan 0.000 0.490 344 V N 3.603 123.499 119.914 -0.030 0.000 2.532 344 V HA 0.422 4.542 4.120 0.000 0.000 0.294 344 V C -0.123 175.940 176.094 -0.052 0.000 1.036 344 V CA -0.582 61.668 62.300 -0.084 0.000 0.876 344 V CB 1.158 32.921 31.823 -0.100 0.000 1.012 344 V HN 0.693 nan 8.190 nan 0.000 0.432 345 L N 3.238 124.418 121.223 -0.071 0.000 2.755 345 L HA 0.731 5.071 4.340 0.000 0.000 0.243 345 L C -1.174 175.691 176.870 -0.008 0.000 1.579 345 L CA -0.810 54.050 54.840 0.034 0.000 1.669 345 L CB 1.905 44.019 42.059 0.092 0.000 2.294 345 L HN 0.567 nan 8.230 nan 0.000 0.588 346 F N -0.608 119.430 119.950 0.148 0.000 3.127 346 F HA 0.155 4.682 4.527 0.000 0.000 0.356 346 F C -0.007 175.962 175.800 0.282 0.000 1.208 346 F CA -0.833 57.270 58.000 0.173 0.000 1.250 346 F CB 0.691 39.780 39.000 0.148 0.000 1.581 346 F HN 0.440 nan 8.300 nan 0.000 0.691 347 H N 1.572 120.919 119.070 0.462 0.000 3.120 347 H HA -0.076 4.480 4.556 0.000 0.000 0.356 347 H C 1.165 176.784 175.328 0.486 0.000 1.184 347 H CA 1.614 57.945 56.048 0.471 0.000 1.371 347 H CB 0.955 31.038 29.762 0.535 0.000 1.290 347 H HN 0.598 nan 8.280 nan 0.000 0.602 348 S N 1.502 117.064 115.700 -0.230 0.000 2.356 348 S HA -0.089 4.381 4.470 0.000 0.000 0.223 348 S C 1.566 176.155 174.600 -0.018 0.000 1.032 348 S CA 1.056 59.200 58.200 -0.094 0.000 1.005 348 S CB -0.494 62.617 63.200 -0.150 0.000 0.867 348 S HN 0.842 nan 8.310 nan 0.000 0.449 349 G N 0.043 108.874 108.800 0.051 0.000 2.820 349 G HA2 0.396 4.356 3.960 0.000 0.000 0.158 349 G HA3 0.396 4.356 3.960 0.000 0.000 0.158 349 G C 0.603 175.658 174.900 0.258 0.000 1.715 349 G CA 0.468 45.678 45.100 0.183 0.000 1.057 349 G HN 0.572 nan 8.290 nan 0.000 0.525 350 G N -1.590 107.380 108.800 0.283 0.000 4.956 350 G HA2 0.272 4.232 3.960 0.000 0.000 0.263 350 G HA3 0.272 4.232 3.960 0.000 0.000 0.263 350 G C 0.901 176.110 174.900 0.516 0.000 0.958 350 G CA 0.239 45.621 45.100 0.471 0.000 0.749 350 G HN 0.479 nan 8.290 nan 0.000 0.356 351 K N -0.132 120.311 120.400 0.072 0.000 2.155 351 K HA 0.260 4.580 4.320 0.000 0.000 0.203 351 K C 0.160 176.554 176.600 -0.343 0.000 1.052 351 K CA 0.689 56.693 56.287 -0.472 0.000 0.948 351 K CB 0.095 31.862 32.500 -1.222 0.000 0.728 351 K HN 0.398 nan 8.250 nan 0.000 0.448 352 F N -0.350 119.927 119.950 0.545 0.000 2.639 352 F HA 0.558 5.085 4.527 0.000 0.000 0.339 352 F C -0.297 175.690 175.800 0.312 0.000 1.071 352 F CA -1.467 56.768 58.000 0.392 0.000 0.994 352 F CB 1.499 40.547 39.000 0.080 0.000 1.341 352 F HN -0.315 nan 8.300 nan 0.000 0.498 353 I N 2.431 123.215 120.570 0.357 0.000 2.571 353 I HA 0.231 4.401 4.170 0.000 0.000 0.286 353 I C -1.282 174.902 176.117 0.112 0.000 1.134 353 I CA -0.317 60.981 61.300 -0.003 0.000 1.052 353 I CB 1.707 39.516 38.000 -0.318 0.000 1.237 353 I HN 0.269 nan 8.210 nan 0.000 0.435 354 L N 4.940 126.178 121.223 0.025 0.000 2.357 354 L HA 0.692 5.032 4.340 0.000 0.000 0.273 354 L C 0.283 177.166 176.870 0.022 0.000 1.080 354 L CA -0.237 54.616 54.840 0.021 0.000 0.803 354 L CB 1.739 43.743 42.059 -0.091 0.000 1.174 354 L HN 0.712 nan 8.230 nan 0.000 0.443 355 S N 1.015 116.753 115.700 0.063 0.000 2.596 355 S HA 0.728 5.198 4.470 0.000 0.000 0.270 355 S C -0.829 173.772 174.600 0.001 0.000 1.155 355 S CA -0.800 57.415 58.200 0.026 0.000 0.827 355 S CB 1.859 65.073 63.200 0.024 0.000 1.130 355 S HN 0.904 nan 8.310 nan 0.000 0.467 356 C N 0.530 119.830 119.300 -0.001 0.000 3.090 356 C HA 1.077 5.537 4.460 0.000 0.000 0.305 356 C C 0.083 175.084 174.990 0.019 0.000 1.292 356 C CA 0.233 59.250 59.018 -0.003 0.000 1.482 356 C CB 0.683 28.438 27.740 0.025 0.000 1.897 356 C HN 1.949 nan 8.230 nan 0.000 0.469 357 A N 0.988 123.827 122.820 0.031 0.000 2.791 357 A HA 0.721 5.042 4.320 0.000 0.000 0.309 357 A C -0.318 177.291 177.584 0.041 0.000 1.200 357 A CA -0.058 52.004 52.037 0.041 0.000 0.635 357 A CB -0.074 18.952 19.000 0.043 0.000 1.393 357 A HN 0.702 nan 8.150 nan 0.000 0.557 358 D N 1.275 121.634 120.400 -0.067 0.000 2.363 358 D HA 0.032 4.672 4.640 0.000 0.000 0.226 358 D C 0.305 176.560 176.300 -0.076 0.000 1.020 358 D CA 0.930 54.771 54.000 -0.264 0.000 0.892 358 D CB 0.027 40.254 40.800 -0.955 0.000 0.900 358 D HN 0.565 nan 8.370 nan 0.000 0.531 359 D N 0.780 121.182 120.400 0.003 0.000 2.413 359 D HA -0.069 4.571 4.640 0.000 0.000 0.237 359 D C 0.641 176.990 176.300 0.082 0.000 1.171 359 D CA -0.107 53.920 54.000 0.044 0.000 0.839 359 D CB -0.052 40.790 40.800 0.070 0.000 0.950 359 D HN 0.103 nan 8.370 nan 0.000 0.499 360 K N -0.982 119.504 120.400 0.144 0.000 2.905 360 K HA -0.216 4.104 4.320 0.000 0.000 0.256 360 K C -0.992 175.664 176.600 0.093 0.000 1.008 360 K CA 1.430 57.817 56.287 0.166 0.000 0.752 360 K CB -2.543 30.052 32.500 0.159 0.000 1.216 360 K HN 0.159 nan 8.250 nan 0.000 0.479 361 T N 0.582 115.156 114.554 0.033 0.000 2.841 361 T HA 0.570 4.920 4.350 0.000 0.000 0.283 361 T C -1.150 173.471 174.700 -0.132 0.000 1.000 361 T CA -0.533 61.526 62.100 -0.068 0.000 0.977 361 T CB 1.286 70.095 68.868 -0.098 0.000 0.979 361 T HN 0.398 nan 8.240 nan 0.000 0.446 362 L N 4.519 125.619 121.223 -0.204 0.000 2.272 362 L HA 0.740 5.080 4.340 0.000 0.000 0.289 362 L C -0.633 176.059 176.870 -0.297 0.000 1.032 362 L CA -0.337 54.362 54.840 -0.234 0.000 0.810 362 L CB 0.558 42.428 42.059 -0.315 0.000 1.205 362 L HN 0.544 nan 8.230 nan 0.000 0.422 363 R N 3.940 124.280 120.500 -0.265 0.000 2.637 363 R HA 0.768 5.108 4.340 0.000 0.000 0.291 363 R C -1.236 174.956 176.300 -0.180 0.000 0.963 363 R CA -0.903 55.002 56.100 -0.326 0.000 0.901 363 R CB 1.904 31.883 30.300 -0.536 0.000 1.160 363 R HN 0.425 nan 8.270 nan 0.000 0.457 364 V N 3.043 122.795 119.914 -0.270 0.000 2.347 364 V HA 0.328 4.448 4.120 0.000 0.000 0.280 364 V C -0.713 175.276 176.094 -0.175 0.000 1.021 364 V CA -0.576 61.617 62.300 -0.178 0.000 0.847 364 V CB 0.373 32.025 31.823 -0.284 0.000 0.990 364 V HN 0.616 nan 8.190 nan 0.000 0.444 365 W N 2.392 123.695 121.300 0.005 0.000 2.225 365 W HA 0.562 5.222 4.660 0.000 0.000 0.377 365 W C 0.327 176.991 176.519 0.242 0.000 1.418 365 W CA -0.421 56.978 57.345 0.090 0.000 1.562 365 W CB 0.571 30.062 29.460 0.051 0.000 1.297 365 W HN 0.360 nan 8.180 nan 0.000 0.686 366 D N -0.213 120.508 120.400 0.535 0.000 2.823 366 D HA 0.032 4.672 4.640 0.000 0.000 0.255 366 D C 0.041 176.546 176.300 0.342 0.000 1.257 366 D CA -0.477 53.767 54.000 0.407 0.000 0.803 366 D CB -0.268 40.681 40.800 0.248 0.000 1.384 366 D HN 0.421 nan 8.370 nan 0.000 0.541 367 Y N 0.404 120.817 120.300 0.188 0.000 2.583 367 Y HA 0.185 4.735 4.550 0.000 0.000 0.293 367 Y C 1.130 177.065 175.900 0.059 0.000 1.157 367 Y CA -0.175 57.984 58.100 0.099 0.000 1.315 367 Y CB 0.087 38.582 38.460 0.058 0.000 1.021 367 Y HN -0.071 nan 8.280 nan 0.000 0.536 368 K N 4.268 124.436 120.400 -0.386 0.000 2.250 368 K HA -0.118 4.202 4.320 0.000 0.000 0.277 368 K C -0.083 176.484 176.600 -0.056 0.000 1.091 368 K CA 0.755 56.898 56.287 -0.240 0.000 1.046 368 K CB -0.835 31.555 32.500 -0.185 0.000 0.982 368 K HN 0.856 nan 8.250 nan 0.000 0.429 369 N N 4.561 123.235 118.700 -0.042 0.000 2.727 369 N HA -0.236 4.505 4.740 0.000 0.000 0.251 369 N C -0.456 175.085 175.510 0.052 0.000 1.040 369 N CA 1.042 54.094 53.050 0.003 0.000 0.712 369 N CB -0.883 37.603 38.487 -0.002 0.000 0.912 369 N HN 0.908 nan 8.380 nan 0.000 0.545 370 K N -2.082 118.374 120.400 0.093 0.000 3.599 370 K HA -0.298 4.022 4.320 0.000 0.000 0.317 370 K C 0.373 177.105 176.600 0.219 0.000 0.781 370 K CA 2.182 58.555 56.287 0.144 0.000 1.375 370 K CB -1.017 31.532 32.500 0.082 0.000 1.412 370 K HN 0.656 nan 8.250 nan 0.000 0.455 371 R N 0.967 121.551 120.500 0.141 0.000 2.505 371 R HA -0.103 4.237 4.340 0.000 0.000 0.274 371 R C 0.450 176.796 176.300 0.076 0.000 0.955 371 R CA 0.813 56.967 56.100 0.089 0.000 1.109 371 R CB 0.144 30.470 30.300 0.044 0.000 0.890 371 R HN 0.425 nan 8.270 nan 0.000 0.415 372 C N 6.217 125.403 119.300 -0.190 0.000 2.281 372 C HA 0.273 4.733 4.460 0.000 0.000 0.336 372 C C 1.600 176.379 174.990 -0.351 0.000 1.217 372 C CA -0.661 57.976 59.018 -0.635 0.000 1.730 372 C CB -0.853 26.231 27.740 -1.093 0.000 2.338 372 C HN 1.027 nan 8.230 nan 0.000 0.521 373 M N 4.189 123.632 119.600 -0.263 0.000 2.435 373 M HA 0.320 4.800 4.480 0.000 0.000 0.265 373 M C 0.340 176.533 176.300 -0.178 0.000 1.104 373 M CA 1.229 56.441 55.300 -0.146 0.000 1.140 373 M CB -0.027 32.545 32.600 -0.045 0.000 1.372 373 M HN 0.563 nan 8.290 nan 0.000 0.456 374 K N -0.514 119.744 120.400 -0.238 0.000 2.575 374 K HA 0.483 4.803 4.320 0.000 0.000 0.279 374 K C -1.665 174.818 176.600 -0.195 0.000 0.969 374 K CA -0.412 55.755 56.287 -0.200 0.000 0.868 374 K CB 2.250 34.629 32.500 -0.201 0.000 1.457 374 K HN 0.011 nan 8.250 nan 0.000 0.426 375 T N 2.555 117.028 114.554 -0.135 0.000 2.841 375 T HA 0.507 4.857 4.350 0.000 0.000 0.285 375 T C -1.212 173.405 174.700 -0.139 0.000 0.991 375 T CA -0.579 61.466 62.100 -0.091 0.000 0.966 375 T CB 0.537 69.439 68.868 0.056 0.000 0.962 375 T HN 0.380 nan 8.240 nan 0.000 0.438 376 L N 3.958 125.055 121.223 -0.209 0.000 2.316 376 L HA 0.446 4.786 4.340 0.000 0.000 0.280 376 L C -0.290 176.451 176.870 -0.215 0.000 1.006 376 L CA -0.906 53.777 54.840 -0.261 0.000 0.836 376 L CB 1.048 42.828 42.059 -0.464 0.000 1.221 376 L HN 0.565 nan 8.230 nan 0.000 0.418 377 N N 2.673 121.302 118.700 -0.119 0.000 2.406 377 N HA 0.186 4.926 4.740 0.000 0.000 0.265 377 N C 0.604 176.079 175.510 -0.059 0.000 1.203 377 N CA 0.092 53.109 53.050 -0.055 0.000 0.945 377 N CB 1.636 40.120 38.487 -0.006 0.000 1.165 377 N HN 0.686 nan 8.380 nan 0.000 0.485 378 A N 3.001 125.767 122.820 -0.091 0.000 1.881 378 A HA 0.088 4.408 4.320 0.000 0.000 0.210 378 A C 0.481 178.012 177.584 -0.089 0.000 1.239 378 A CA 0.920 52.892 52.037 -0.109 0.000 0.629 378 A CB 0.037 18.889 19.000 -0.246 0.000 0.906 378 A HN 0.557 nan 8.150 nan 0.000 0.460 379 H N -1.191 117.969 119.070 0.150 0.000 2.797 379 H HA 0.386 4.942 4.556 0.000 0.000 0.362 379 H C -0.156 175.233 175.328 0.100 0.000 1.183 379 H CA -0.294 55.834 56.048 0.134 0.000 1.197 379 H CB 1.295 31.133 29.762 0.127 0.000 1.835 379 H HN 0.451 nan 8.280 nan 0.000 0.567 380 E N -0.003 120.351 120.200 0.257 0.000 2.479 380 E HA 0.035 4.385 4.350 0.000 0.000 0.193 380 E C 0.251 176.933 176.600 0.138 0.000 1.049 380 E CA 0.299 56.788 56.400 0.147 0.000 0.870 380 E CB 0.964 30.732 29.700 0.113 0.000 0.944 380 E HN 0.309 nan 8.360 nan 0.000 0.492 381 H N -0.048 119.051 119.070 0.048 0.000 2.905 381 H HA 0.192 4.748 4.556 0.000 0.000 0.280 381 H C -1.195 174.144 175.328 0.019 0.000 1.445 381 H CA -1.939 54.085 56.048 -0.040 0.000 1.165 381 H CB 0.616 30.272 29.762 -0.176 0.000 1.857 381 H HN -0.046 nan 8.280 nan 0.000 0.567 382 F N 0.556 120.873 119.950 0.611 0.000 2.563 382 F HA 0.408 4.935 4.527 0.000 0.000 0.363 382 F C 0.179 176.014 175.800 0.058 0.000 1.123 382 F CA -0.797 57.329 58.000 0.209 0.000 1.307 382 F CB -0.280 38.803 39.000 0.139 0.000 1.115 382 F HN 0.002 nan 8.300 nan 0.000 0.592 383 V N 3.553 123.647 119.914 0.299 0.000 2.385 383 V HA 0.119 4.239 4.120 0.000 0.000 0.269 383 V C 0.532 176.710 176.094 0.140 0.000 1.043 383 V CA -0.001 62.414 62.300 0.192 0.000 0.906 383 V CB 0.887 32.853 31.823 0.238 0.000 0.995 383 V HN 1.082 nan 8.190 nan 0.000 0.467 384 T N 1.312 115.909 114.554 0.073 0.000 3.015 384 T HA 0.164 4.514 4.350 0.000 0.000 0.250 384 T C 0.498 175.220 174.700 0.036 0.000 1.057 384 T CA 0.436 62.569 62.100 0.055 0.000 1.066 384 T CB 0.256 69.131 68.868 0.011 0.000 0.959 384 T HN 0.721 nan 8.240 nan 0.000 0.488 385 S N 1.071 116.793 115.700 0.038 0.000 2.567 385 S HA 0.719 5.189 4.470 0.000 0.000 0.270 385 S C -1.576 173.058 174.600 0.056 0.000 1.152 385 S CA -1.351 56.870 58.200 0.034 0.000 0.835 385 S CB 1.988 65.192 63.200 0.007 0.000 1.115 385 S HN 0.552 nan 8.310 nan 0.000 0.459 386 L N -0.785 120.472 121.223 0.056 0.000 2.465 386 L HA 0.966 5.306 4.340 0.000 0.000 0.257 386 L C -2.136 174.789 176.870 0.092 0.000 0.988 386 L CA -0.520 54.368 54.840 0.080 0.000 0.827 386 L CB 2.344 44.455 42.059 0.086 0.000 1.397 386 L HN 0.701 nan 8.230 nan 0.000 0.410 387 D N 1.024 121.489 120.400 0.108 0.000 2.661 387 D HA 0.537 5.177 4.640 0.000 0.000 0.228 387 D C -2.026 174.557 176.300 0.472 0.000 1.183 387 D CA -0.064 54.063 54.000 0.212 0.000 0.844 387 D CB 3.036 43.874 40.800 0.064 0.000 1.555 387 D HN 0.480 nan 8.370 nan 0.000 0.453 388 F N 1.902 122.102 119.950 0.416 0.000 2.507 388 F HA 0.296 4.823 4.527 0.000 0.000 0.325 388 F C -0.248 175.870 175.800 0.530 0.000 1.116 388 F CA -0.651 57.637 58.000 0.480 0.000 0.930 388 F CB 1.418 40.628 39.000 0.350 0.000 1.146 388 F HN 0.325 nan 8.300 nan 0.000 0.447 389 H N 5.614 124.573 119.070 -0.185 0.000 2.819 389 H HA 0.132 4.688 4.556 0.000 0.000 0.303 389 H C 0.945 176.214 175.328 -0.098 0.000 1.058 389 H CA -0.080 55.752 56.048 -0.360 0.000 1.471 389 H CB 0.986 30.163 29.762 -0.975 0.000 1.480 389 H HN 0.699 nan 8.280 nan 0.000 0.517 390 K N 2.863 123.296 120.400 0.055 0.000 2.589 390 K HA -0.097 4.223 4.320 0.000 0.000 0.195 390 K C 0.372 176.867 176.600 -0.174 0.000 1.040 390 K CA 1.224 57.511 56.287 0.000 0.000 0.950 390 K CB 0.357 32.913 32.500 0.093 0.000 0.781 390 K HN 0.608 nan 8.250 nan 0.000 0.486 391 T N -2.080 112.234 114.554 -0.401 0.000 3.231 391 T HA 0.174 4.524 4.350 0.000 0.000 0.269 391 T C -0.879 173.835 174.700 0.024 0.000 0.849 391 T CA -0.046 61.896 62.100 -0.264 0.000 0.837 391 T CB 0.704 69.407 68.868 -0.275 0.000 1.254 391 T HN 0.157 nan 8.240 nan 0.000 0.640 392 A N 2.366 125.129 122.820 -0.095 0.000 2.380 392 A HA 0.769 5.089 4.320 0.000 0.000 0.315 392 A C -2.710 174.596 177.584 -0.462 0.000 1.101 392 A CA -1.806 50.297 52.037 0.111 0.000 0.771 392 A CB 1.158 20.331 19.000 0.289 0.000 1.287 392 A HN -0.008 nan 8.150 nan 0.000 0.436 393 P HA 0.219 nan 4.420 nan 0.000 0.225 393 P C -1.407 175.077 177.300 -1.359 0.000 1.768 393 P CA 0.657 62.781 63.100 -1.627 0.000 0.943 393 P CB -0.886 30.121 31.700 -1.154 0.000 1.936 394 Y N -0.808 119.165 120.300 -0.546 0.000 2.524 394 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 394 Y C 0.219 176.160 175.900 0.068 0.000 1.005 394 Y CA -1.414 56.584 58.100 -0.171 0.000 1.025 394 Y CB 2.308 40.681 38.460 -0.145 0.000 1.275 394 Y HN -0.203 nan 8.280 nan 0.000 0.460 395 V N 2.039 122.275 119.914 0.538 0.000 2.540 395 V HA 0.732 4.852 4.120 0.000 0.000 0.302 395 V C -0.537 175.875 176.094 0.531 0.000 1.035 395 V CA -1.108 61.571 62.300 0.632 0.000 0.873 395 V CB 1.297 33.475 31.823 0.591 0.000 0.992 395 V HN 0.584 nan 8.190 nan 0.000 0.428 396 V N 0.699 120.762 119.914 0.248 0.000 2.483 396 V HA 0.887 5.007 4.120 0.000 0.000 0.295 396 V C -0.106 176.077 176.094 0.148 0.000 1.035 396 V CA -0.240 62.102 62.300 0.070 0.000 0.896 396 V CB 1.457 33.077 31.823 -0.339 0.000 0.986 396 V HN 0.930 nan 8.190 nan 0.000 0.447 397 T N 2.608 117.310 114.554 0.247 0.000 2.912 397 T HA 0.812 5.162 4.350 0.000 0.000 0.299 397 T C -0.212 174.661 174.700 0.289 0.000 1.052 397 T CA 0.070 62.369 62.100 0.331 0.000 0.996 397 T CB 1.553 70.788 68.868 0.611 0.000 1.070 397 T HN 1.463 nan 8.240 nan 0.000 0.465 398 G N 2.008 110.912 108.800 0.174 0.000 2.732 398 G HA2 0.585 4.545 3.960 0.000 0.000 0.295 398 G HA3 0.585 4.545 3.960 0.000 0.000 0.295 398 G C -0.499 174.314 174.900 -0.145 0.000 1.456 398 G CA -0.332 44.758 45.100 -0.017 0.000 1.050 398 G HN 0.911 nan 8.290 nan 0.000 0.525 399 S N 0.037 115.479 115.700 -0.429 0.000 2.921 399 S HA 0.626 5.096 4.470 0.000 0.000 0.315 399 S C 0.387 174.789 174.600 -0.330 0.000 1.087 399 S CA -0.448 57.505 58.200 -0.411 0.000 0.877 399 S CB 1.463 64.214 63.200 -0.749 0.000 1.340 399 S HN 0.540 nan 8.310 nan 0.000 0.622 400 V N 1.875 121.593 119.914 -0.327 0.000 3.660 400 V HA 0.092 4.212 4.120 0.000 0.000 0.276 400 V C 0.850 176.741 176.094 -0.339 0.000 1.317 400 V CA 0.806 62.867 62.300 -0.397 0.000 1.097 400 V CB -0.413 30.992 31.823 -0.697 0.000 0.863 400 V HN 0.921 nan 8.190 nan 0.000 0.438 401 D N 0.695 120.960 120.400 -0.225 0.000 2.371 401 D HA -0.144 4.496 4.640 0.000 0.000 0.234 401 D C 0.697 176.942 176.300 -0.093 0.000 1.049 401 D CA 0.046 53.983 54.000 -0.104 0.000 0.907 401 D CB -0.551 40.243 40.800 -0.009 0.000 0.891 401 D HN 0.618 nan 8.370 nan 0.000 0.531 402 Q N -0.632 119.084 119.800 -0.140 0.000 2.463 402 Q HA -0.172 4.168 4.340 0.000 0.000 0.299 402 Q C -0.450 175.521 176.000 -0.048 0.000 1.353 402 Q CA 1.043 56.794 55.803 -0.086 0.000 0.828 402 Q CB -2.915 25.816 28.738 -0.012 0.000 1.157 402 Q HN 0.606 nan 8.270 nan 0.000 0.436 403 T N -3.889 110.592 114.554 -0.122 0.000 2.907 403 T HA 0.779 5.129 4.350 0.000 0.000 0.290 403 T C -0.306 174.311 174.700 -0.138 0.000 1.066 403 T CA -0.895 61.147 62.100 -0.096 0.000 1.012 403 T CB 2.551 71.406 68.868 -0.022 0.000 1.184 403 T HN 0.096 nan 8.240 nan 0.000 0.522 404 V N 1.602 121.397 119.914 -0.198 0.000 2.419 404 V HA 0.441 4.561 4.120 0.000 0.000 0.287 404 V C -0.373 175.594 176.094 -0.212 0.000 1.017 404 V CA -0.745 61.419 62.300 -0.227 0.000 0.844 404 V CB 1.401 32.934 31.823 -0.484 0.000 1.011 404 V HN 0.813 nan 8.190 nan 0.000 0.429 405 K N 3.617 124.005 120.400 -0.021 0.000 2.185 405 K HA 0.682 5.002 4.320 0.000 0.000 0.269 405 K C -0.900 175.436 176.600 -0.440 0.000 0.987 405 K CA -0.544 55.590 56.287 -0.256 0.000 0.865 405 K CB 2.200 34.532 32.500 -0.279 0.000 1.090 405 K HN 0.447 nan 8.250 nan 0.000 0.450 406 V N 3.509 123.097 119.914 -0.543 0.000 2.394 406 V HA 0.366 4.486 4.120 0.000 0.000 0.282 406 V C -0.893 174.919 176.094 -0.470 0.000 1.031 406 V CA -0.903 61.204 62.300 -0.322 0.000 0.881 406 V CB 0.430 32.211 31.823 -0.070 0.000 0.982 406 V HN 0.672 nan 8.190 nan 0.000 0.451 407 W N 2.116 123.511 121.300 0.157 0.000 2.666 407 W HA 0.663 5.323 4.660 0.000 0.000 0.334 407 W C 0.289 176.937 176.519 0.215 0.000 1.051 407 W CA -0.558 56.872 57.345 0.142 0.000 1.224 407 W CB 1.177 30.692 29.460 0.092 0.000 1.405 407 W HN 0.470 nan 8.180 nan 0.000 0.513 408 E N 0.000 120.409 120.200 0.349 0.000 2.725 408 E HA 0.000 4.350 4.350 0.000 0.000 0.291 408 E CA 0.000 56.489 56.400 0.148 0.000 0.976 408 E CB 0.000 29.777 29.700 0.129 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440