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 1ecp_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.673 177.584 0.148 0.000 1.274 1 A CA 0.000 52.181 52.037 0.241 0.000 0.836 1 A CB 0.000 19.087 19.000 0.145 0.000 0.831 2 T N -0.900 113.783 114.554 0.215 0.000 2.864 2 T HA 0.821 5.031 4.350 -0.234 0.000 0.289 2 T C -2.234 172.497 174.700 0.053 0.000 1.082 2 T CA -1.187 60.984 62.100 0.118 0.000 1.009 2 T CB 1.869 70.852 68.868 0.193 0.000 1.234 2 T HN 0.375 nan 8.240 nan 0.000 0.526 3 P HA -0.021 nan 4.420 nan 0.000 0.228 3 P C 0.366 177.463 177.300 -0.339 0.000 1.151 3 P CA 1.183 64.145 63.100 -0.230 0.000 0.770 3 P CB -0.157 31.329 31.700 -0.356 0.000 0.786 4 H N -1.726 117.387 119.070 0.072 0.000 3.170 4 H HA 0.388 4.806 4.556 -0.229 0.000 0.264 4 H C 0.601 176.050 175.328 0.201 0.000 1.113 4 H CA -0.124 55.989 56.048 0.109 0.000 1.194 4 H CB 0.647 30.407 29.762 -0.004 0.000 1.553 4 H HN 0.032 nan 8.280 nan 0.000 0.538 5 I N 2.848 123.578 120.570 0.267 0.000 2.503 5 I HA 0.082 4.111 4.170 -0.234 0.000 0.282 5 I C -0.495 175.743 176.117 0.202 0.000 1.059 5 I CA -0.838 60.585 61.300 0.205 0.000 1.081 5 I CB 1.371 39.434 38.000 0.105 0.000 1.210 5 I HN 0.255 nan 8.210 nan 0.000 0.450 6 N N 6.074 124.849 118.700 0.125 0.000 3.243 6 N HA 0.335 4.934 4.740 -0.234 0.000 0.310 6 N C -0.519 175.057 175.510 0.109 0.000 1.313 6 N CA -0.138 52.976 53.050 0.107 0.000 1.204 6 N CB 0.682 39.200 38.487 0.053 0.000 1.483 6 N HN 0.576 nan 8.380 nan 0.000 0.553 7 A N 0.152 123.102 122.820 0.217 0.000 2.569 7 A HA 0.698 4.878 4.320 -0.234 0.000 0.290 7 A C -0.702 177.180 177.584 0.495 0.000 1.136 7 A CA -0.705 51.472 52.037 0.233 0.000 0.710 7 A CB 1.808 20.868 19.000 0.100 0.000 1.303 7 A HN 0.240 nan 8.150 nan 0.000 0.413 8 E N 0.006 120.435 120.200 0.383 0.000 2.264 8 E HA 0.367 4.577 4.350 -0.234 0.000 0.260 8 E C -0.661 176.184 176.600 0.408 0.000 0.961 8 E CA -0.943 55.660 56.400 0.338 0.000 0.834 8 E CB 1.444 31.238 29.700 0.156 0.000 1.230 8 E HN 0.698 nan 8.360 nan 0.000 0.412 9 M N 1.001 120.736 119.600 0.226 0.000 2.364 9 M HA 0.195 4.535 4.480 -0.234 0.000 0.342 9 M C 0.630 177.042 176.300 0.186 0.000 1.601 9 M CA 1.316 56.741 55.300 0.208 0.000 1.156 9 M CB -0.518 32.108 32.600 0.044 0.000 1.912 9 M HN 0.779 nan 8.290 nan 0.000 0.460 10 G N 2.993 111.933 108.800 0.234 0.000 2.480 10 G HA2 -0.186 3.633 3.960 -0.234 0.000 0.193 10 G HA3 -0.186 3.633 3.960 -0.234 0.000 0.193 10 G C 0.355 175.324 174.900 0.116 0.000 1.004 10 G CA -0.014 45.173 45.100 0.146 0.000 0.696 10 G HN 0.654 nan 8.290 nan 0.000 0.478 11 D N 0.069 120.547 120.400 0.129 0.000 2.347 11 D HA 0.236 4.736 4.640 -0.234 0.000 0.215 11 D C 0.235 176.371 176.300 -0.272 0.000 0.976 11 D CA 0.601 54.556 54.000 -0.075 0.000 0.884 11 D CB 0.074 40.796 40.800 -0.130 0.000 0.915 11 D HN 0.358 nan 8.370 nan 0.000 0.526 12 F N 0.074 120.048 119.950 0.040 0.000 2.508 12 F HA 0.553 4.929 4.527 -0.251 0.000 0.325 12 F C 0.628 176.459 175.800 0.053 0.000 1.090 12 F CA -1.297 56.711 58.000 0.014 0.000 0.945 12 F CB 1.389 40.380 39.000 -0.016 0.000 1.156 12 F HN -0.271 nan 8.300 nan 0.000 0.463 13 A N 1.337 124.289 122.820 0.221 0.000 2.310 13 A HA 0.212 4.391 4.320 -0.234 0.000 0.260 13 A C 1.070 178.751 177.584 0.162 0.000 1.112 13 A CA 0.038 52.167 52.037 0.153 0.000 0.804 13 A CB 0.069 19.137 19.000 0.113 0.000 1.081 13 A HN 0.816 nan 8.150 nan 0.000 0.499 14 D N -0.971 119.499 120.400 0.116 0.000 2.347 14 D HA -0.037 4.462 4.640 -0.234 0.000 0.215 14 D C 0.560 176.912 176.300 0.087 0.000 0.976 14 D CA 1.217 55.277 54.000 0.100 0.000 0.884 14 D CB -0.756 40.091 40.800 0.078 0.000 0.915 14 D HN 0.542 nan 8.370 nan 0.000 0.526 15 V N -2.297 117.669 119.914 0.086 0.000 2.656 15 V HA 0.721 4.701 4.120 -0.234 0.000 0.307 15 V C -0.719 175.424 176.094 0.082 0.000 1.051 15 V CA -1.172 61.170 62.300 0.070 0.000 0.893 15 V CB 2.128 33.981 31.823 0.050 0.000 0.999 15 V HN -0.063 nan 8.190 nan 0.000 0.426 16 V N 5.927 125.885 119.914 0.074 0.000 2.612 16 V HA 0.633 4.613 4.120 -0.234 0.000 0.301 16 V C -0.997 175.133 176.094 0.060 0.000 1.059 16 V CA -0.460 61.890 62.300 0.084 0.000 0.886 16 V CB 1.689 33.575 31.823 0.104 0.000 1.007 16 V HN 0.935 nan 8.190 nan 0.000 0.426 17 L N 7.438 128.687 121.223 0.043 0.000 2.371 17 L HA 0.593 4.792 4.340 -0.234 0.000 0.272 17 L C 0.196 177.098 176.870 0.052 0.000 1.124 17 L CA 0.566 55.421 54.840 0.025 0.000 0.816 17 L CB 1.266 43.307 42.059 -0.029 0.000 1.129 17 L HN 0.635 nan 8.230 nan 0.000 0.448 18 M N 5.009 124.653 119.600 0.074 0.000 2.035 18 M HA 0.371 4.711 4.480 -0.234 0.000 0.286 18 M C -2.482 173.836 176.300 0.029 0.000 0.907 18 M CA -1.433 53.913 55.300 0.076 0.000 0.935 18 M CB 2.013 34.719 32.600 0.178 0.000 1.557 18 M HN 0.284 nan 8.290 nan 0.000 0.426 19 P HA 0.302 nan 4.420 nan 0.000 0.279 19 P C 0.550 177.555 177.300 -0.491 0.000 1.276 19 P CA -0.268 62.779 63.100 -0.088 0.000 0.801 19 P CB 0.800 32.534 31.700 0.057 0.000 1.127 20 G N -0.582 107.999 108.800 -0.366 0.000 2.424 20 G HA2 -0.095 3.724 3.960 -0.234 0.000 0.214 20 G HA3 -0.095 3.724 3.960 -0.234 0.000 0.214 20 G C 0.145 174.883 174.900 -0.270 0.000 1.202 20 G CA 0.563 45.399 45.100 -0.441 0.000 0.793 20 G HN 0.513 nan 8.290 nan 0.000 0.534 21 D N 0.934 121.241 120.400 -0.156 0.000 2.348 21 D HA 0.193 4.692 4.640 -0.234 0.000 0.253 21 D C -0.841 175.420 176.300 -0.065 0.000 1.161 21 D CA -2.343 51.596 54.000 -0.100 0.000 0.876 21 D CB 1.825 42.562 40.800 -0.106 0.000 1.160 21 D HN 0.034 nan 8.370 nan 0.000 0.459 22 P HA -0.159 nan 4.420 nan 0.000 0.218 22 P C 1.556 178.903 177.300 0.078 0.000 1.149 22 P CA 0.512 63.617 63.100 0.009 0.000 0.817 22 P CB 0.425 32.123 31.700 -0.002 0.000 0.785 23 L N -0.252 120.998 121.223 0.044 0.000 2.131 23 L HA -0.050 4.150 4.340 -0.234 0.000 0.210 23 L C 2.869 179.791 176.870 0.087 0.000 1.092 23 L CA 1.661 56.538 54.840 0.062 0.000 0.759 23 L CB -1.151 40.917 42.059 0.015 0.000 0.903 23 L HN -0.135 nan 8.230 nan 0.000 0.435 24 R N -1.133 119.399 120.500 0.053 0.000 2.148 24 R HA -0.022 4.177 4.340 -0.234 0.000 0.223 24 R C 2.248 178.697 176.300 0.249 0.000 1.088 24 R CA 0.920 57.093 56.100 0.121 0.000 0.985 24 R CB -0.280 30.020 30.300 0.001 0.000 0.880 24 R HN 0.374 nan 8.270 nan 0.000 0.451 25 A N 1.178 124.106 122.820 0.180 0.000 1.897 25 A HA -0.160 4.020 4.320 -0.234 0.000 0.215 25 A C 1.991 179.649 177.584 0.123 0.000 1.181 25 A CA 1.121 53.283 52.037 0.208 0.000 0.620 25 A CB -0.262 18.888 19.000 0.250 0.000 0.821 25 A HN 0.153 nan 8.150 nan 0.000 0.443 26 K N -1.575 118.889 120.400 0.107 0.000 2.057 26 K HA -0.218 3.962 4.320 -0.234 0.000 0.207 26 K C 1.910 178.389 176.600 -0.201 0.000 1.049 26 K CA 1.817 57.944 56.287 -0.268 0.000 0.931 26 K CB -0.390 32.115 32.500 0.008 0.000 0.714 26 K HN 0.543 nan 8.250 nan 0.000 0.440 27 Y N 1.600 121.862 120.300 -0.062 0.000 2.070 27 Y HA -0.249 4.155 4.550 -0.244 0.000 0.280 27 Y C 1.872 177.802 175.900 0.051 0.000 1.148 27 Y CA 1.958 60.069 58.100 0.020 0.000 1.125 27 Y CB -0.310 38.230 38.460 0.133 0.000 0.975 27 Y HN 0.008 nan 8.280 nan 0.000 0.492 28 I N 0.292 120.949 120.570 0.145 0.000 2.208 28 I HA -0.382 3.648 4.170 -0.234 0.000 0.245 28 I C 2.706 178.803 176.117 -0.033 0.000 1.097 28 I CA 1.275 62.626 61.300 0.085 0.000 1.363 28 I CB -0.904 37.143 38.000 0.078 0.000 1.051 28 I HN 0.400 nan 8.210 nan 0.000 0.413 29 A N 1.424 124.142 122.820 -0.170 0.000 1.865 29 A HA -0.250 3.930 4.320 -0.234 0.000 0.217 29 A C 2.213 179.659 177.584 -0.231 0.000 1.191 29 A CA 2.158 54.040 52.037 -0.257 0.000 0.623 29 A CB -0.743 17.835 19.000 -0.703 0.000 0.826 29 A HN 0.663 nan 8.150 nan 0.000 0.444 30 E N -1.611 118.410 120.200 -0.298 0.000 2.435 30 E HA -0.018 4.192 4.350 -0.234 0.000 0.195 30 E C 1.331 177.773 176.600 -0.263 0.000 1.029 30 E CA 1.199 57.453 56.400 -0.243 0.000 0.865 30 E CB -0.276 29.288 29.700 -0.227 0.000 0.833 30 E HN 0.466 nan 8.360 nan 0.000 0.510 31 T N -0.255 114.088 114.554 -0.352 0.000 3.033 31 T HA 0.133 4.343 4.350 -0.234 0.000 0.248 31 T C 0.907 175.292 174.700 -0.526 0.000 1.040 31 T CA 0.412 62.209 62.100 -0.504 0.000 1.133 31 T CB -0.049 68.306 68.868 -0.855 0.000 0.895 31 T HN 0.129 nan 8.240 nan 0.000 0.465 32 F N 0.032 119.871 119.950 -0.185 0.000 2.602 32 F HA 0.440 4.827 4.527 -0.234 0.000 0.284 32 F C 0.303 176.126 175.800 0.038 0.000 1.111 32 F CA -0.455 57.515 58.000 -0.049 0.000 1.405 32 F CB 0.149 39.099 39.000 -0.082 0.000 1.121 32 F HN -0.018 nan 8.300 nan 0.000 0.603 33 L N 0.525 121.832 121.223 0.139 0.000 2.399 33 L HA 0.333 4.533 4.340 -0.234 0.000 0.266 33 L C -0.190 176.701 176.870 0.035 0.000 1.114 33 L CA -0.384 54.521 54.840 0.107 0.000 0.804 33 L CB 0.641 42.739 42.059 0.065 0.000 1.146 33 L HN -0.104 nan 8.230 nan 0.000 0.451 34 E N 0.634 120.859 120.200 0.040 0.000 2.183 34 E HA 0.350 4.560 4.350 -0.234 0.000 0.271 34 E C -0.800 175.804 176.600 0.006 0.000 0.919 34 E CA -0.241 56.162 56.400 0.004 0.000 0.781 34 E CB 0.831 30.529 29.700 -0.003 0.000 1.140 34 E HN 0.501 nan 8.360 nan 0.000 0.402 35 D N 1.169 121.565 120.400 -0.006 0.000 2.811 35 D HA -0.225 4.275 4.640 -0.234 0.000 0.231 35 D C -0.817 175.490 176.300 0.011 0.000 1.157 35 D CA 1.134 55.134 54.000 -0.000 0.000 0.716 35 D CB -1.410 39.391 40.800 0.002 0.000 1.077 35 D HN 0.419 nan 8.370 nan 0.000 0.428 36 A N 0.989 123.816 122.820 0.011 0.000 2.404 36 A HA 0.439 4.619 4.320 -0.234 0.000 0.273 36 A C 0.934 178.567 177.584 0.081 0.000 1.144 36 A CA -0.244 51.816 52.037 0.039 0.000 0.806 36 A CB 0.462 19.465 19.000 0.006 0.000 1.080 36 A HN 0.331 nan 8.150 nan 0.000 0.509 37 R N 2.166 122.729 120.500 0.107 0.000 2.778 37 R HA 0.577 4.777 4.340 -0.234 0.000 0.277 37 R C -0.452 175.943 176.300 0.158 0.000 0.977 37 R CA -0.739 55.432 56.100 0.119 0.000 0.950 37 R CB 1.269 31.585 30.300 0.028 0.000 1.165 37 R HN 0.639 nan 8.270 nan 0.000 0.474 38 E N 1.771 122.035 120.200 0.107 0.000 2.217 38 E HA 0.063 4.272 4.350 -0.234 0.000 0.279 38 E C 0.437 176.872 176.600 -0.276 0.000 1.068 38 E CA -0.469 55.790 56.400 -0.234 0.000 0.882 38 E CB 1.108 30.701 29.700 -0.178 0.000 1.039 38 E HN 0.597 nan 8.360 nan 0.000 0.418 39 V N 1.177 120.841 119.914 -0.417 0.000 3.578 39 V HA 0.359 4.339 4.120 -0.234 0.000 0.290 39 V C 0.284 176.182 176.094 -0.327 0.000 1.376 39 V CA -0.167 61.899 62.300 -0.391 0.000 1.083 39 V CB -0.485 30.964 31.823 -0.623 0.000 0.911 39 V HN 0.643 nan 8.190 nan 0.000 0.433 40 N N 0.754 119.260 118.700 -0.323 0.000 2.636 40 N HA 0.352 4.952 4.740 -0.234 0.000 0.261 40 N C -0.951 174.439 175.510 -0.199 0.000 1.195 40 N CA 0.232 53.172 53.050 -0.184 0.000 0.902 40 N CB 1.598 40.042 38.487 -0.072 0.000 1.627 40 N HN 0.415 nan 8.380 nan 0.000 0.491 41 N N 0.686 119.325 118.700 -0.102 0.000 2.093 41 N HA 0.040 4.640 4.740 -0.234 0.000 0.226 41 N C 0.380 175.883 175.510 -0.013 0.000 1.388 41 N CA -0.259 52.745 53.050 -0.077 0.000 0.752 41 N CB 0.414 38.851 38.487 -0.083 0.000 1.240 41 N HN 0.087 nan 8.380 nan 0.000 0.529 42 V N 1.251 121.177 119.914 0.020 0.000 2.277 42 V HA -0.279 3.701 4.120 -0.234 0.000 0.255 42 V C 1.499 177.633 176.094 0.066 0.000 1.074 42 V CA 1.925 64.258 62.300 0.055 0.000 1.058 42 V CB -0.456 31.427 31.823 0.100 0.000 0.656 42 V HN 0.470 nan 8.190 nan 0.000 0.449 43 R N -1.138 119.415 120.500 0.087 0.000 2.727 43 R HA 0.418 4.618 4.340 -0.234 0.000 0.410 43 R C 1.191 177.527 176.300 0.061 0.000 1.101 43 R CA 0.549 56.703 56.100 0.090 0.000 1.045 43 R CB 0.860 31.251 30.300 0.151 0.000 1.380 43 R HN 0.532 nan 8.270 nan 0.000 0.587 44 G N 0.748 109.566 108.800 0.029 0.000 2.234 44 G HA2 -0.272 3.547 3.960 -0.234 0.000 0.260 44 G HA3 -0.272 3.547 3.960 -0.234 0.000 0.260 44 G C 0.432 175.326 174.900 -0.010 0.000 0.987 44 G CA -0.221 44.886 45.100 0.013 0.000 0.625 44 G HN 0.189 nan 8.290 nan 0.000 0.532 45 M N 1.950 121.536 119.600 -0.024 0.000 3.070 45 M HA 0.311 4.650 4.480 -0.234 0.000 0.275 45 M C 0.925 177.139 176.300 -0.144 0.000 1.510 45 M CA -0.146 55.088 55.300 -0.109 0.000 1.608 45 M CB -1.002 31.462 32.600 -0.228 0.000 1.266 45 M HN 0.216 nan 8.290 nan 0.000 0.514 46 L N 1.835 122.993 121.223 -0.107 0.000 2.559 46 L HA 0.188 4.388 4.340 -0.234 0.000 0.274 46 L C 1.070 177.755 176.870 -0.310 0.000 1.205 46 L CA -0.141 54.568 54.840 -0.219 0.000 0.907 46 L CB -0.082 41.981 42.059 0.007 0.000 1.153 46 L HN 0.612 nan 8.230 nan 0.000 0.490 47 G N 3.210 111.675 108.800 -0.559 0.000 2.513 47 G HA2 0.710 4.529 3.960 -0.234 0.000 0.317 47 G HA3 0.710 4.529 3.960 -0.234 0.000 0.317 47 G C -1.281 173.166 174.900 -0.755 0.000 1.277 47 G CA -0.314 44.556 45.100 -0.382 0.000 0.955 47 G HN 0.311 nan 8.290 nan 0.000 0.484 48 F N -0.090 119.803 119.950 -0.094 0.000 2.603 48 F HA 0.710 5.080 4.527 -0.262 0.000 0.317 48 F C 0.250 175.968 175.800 -0.136 0.000 1.066 48 F CA -0.724 57.205 58.000 -0.119 0.000 0.941 48 F CB 3.101 42.068 39.000 -0.054 0.000 1.291 48 F HN 0.341 nan 8.300 nan 0.000 0.472 49 T N 0.711 115.298 114.554 0.055 0.000 2.921 49 T HA 0.730 4.940 4.350 -0.234 0.000 0.297 49 T C -0.214 174.508 174.700 0.037 0.000 1.013 49 T CA -0.794 61.304 62.100 -0.003 0.000 0.990 49 T CB 1.773 70.565 68.868 -0.127 0.000 1.023 49 T HN 0.991 nan 8.240 nan 0.000 0.447 50 G N 1.402 110.232 108.800 0.050 0.000 2.793 50 G HA2 0.793 4.612 3.960 -0.234 0.000 0.248 50 G HA3 0.793 4.612 3.960 -0.234 0.000 0.248 50 G C -0.943 173.994 174.900 0.062 0.000 1.198 50 G CA -0.307 44.822 45.100 0.048 0.000 0.865 50 G HN 0.922 nan 8.290 nan 0.000 0.534 51 T N -2.991 111.607 114.554 0.072 0.000 2.903 51 T HA 0.646 4.855 4.350 -0.234 0.000 0.299 51 T C -1.872 172.922 174.700 0.156 0.000 1.093 51 T CA -0.606 61.549 62.100 0.091 0.000 1.002 51 T CB 2.316 71.212 68.868 0.047 0.000 1.127 51 T HN 1.005 nan 8.240 nan 0.000 0.488 52 Y N 1.611 121.923 120.300 0.021 0.000 2.333 52 Y HA 0.438 4.851 4.550 -0.229 0.000 0.324 52 Y C 0.222 176.133 175.900 0.019 0.000 1.033 52 Y CA -0.914 57.202 58.100 0.027 0.000 1.224 52 Y CB 0.920 39.400 38.460 0.034 0.000 1.120 52 Y HN 0.982 nan 8.280 nan 0.000 0.457 53 K N 4.518 124.706 120.400 -0.353 0.000 3.071 53 K HA -0.230 3.949 4.320 -0.234 0.000 0.265 53 K C 0.905 177.450 176.600 -0.091 0.000 1.060 53 K CA 1.003 57.131 56.287 -0.265 0.000 0.767 53 K CB -1.591 30.714 32.500 -0.326 0.000 1.241 53 K HN 1.380 nan 8.250 nan 0.000 0.486 54 G N 0.077 108.848 108.800 -0.047 0.000 2.184 54 G HA2 -0.364 3.455 3.960 -0.234 0.000 0.264 54 G HA3 -0.364 3.455 3.960 -0.234 0.000 0.264 54 G C 0.014 174.928 174.900 0.022 0.000 0.975 54 G CA 0.548 45.642 45.100 -0.010 0.000 0.642 54 G HN 0.357 nan 8.290 nan 0.000 0.536 55 R N 0.739 121.270 120.500 0.051 0.000 2.312 55 R HA 0.397 4.597 4.340 -0.234 0.000 0.311 55 R C 0.179 176.532 176.300 0.088 0.000 1.004 55 R CA -0.643 55.502 56.100 0.076 0.000 0.902 55 R CB 0.626 30.991 30.300 0.107 0.000 1.073 55 R HN 0.228 nan 8.270 nan 0.000 0.457 56 K N 5.419 125.861 120.400 0.070 0.000 2.349 56 K HA 0.197 4.377 4.320 -0.234 0.000 0.288 56 K C -0.696 175.951 176.600 0.079 0.000 1.058 56 K CA 0.162 56.490 56.287 0.068 0.000 0.953 56 K CB 0.361 32.895 32.500 0.057 0.000 0.997 56 K HN 0.498 nan 8.250 nan 0.000 0.477 57 I N 2.011 122.631 120.570 0.082 0.000 2.769 57 I HA 0.156 4.185 4.170 -0.234 0.000 0.298 57 I C -0.500 175.665 176.117 0.079 0.000 1.128 57 I CA -0.773 60.574 61.300 0.078 0.000 1.031 57 I CB 2.299 40.337 38.000 0.064 0.000 1.235 57 I HN 0.535 nan 8.210 nan 0.000 0.423 58 S N 3.689 119.448 115.700 0.098 0.000 2.607 58 S HA 0.867 5.197 4.470 -0.234 0.000 0.303 58 S C -1.236 173.441 174.600 0.128 0.000 1.086 58 S CA -0.421 57.854 58.200 0.124 0.000 0.995 58 S CB 1.817 65.147 63.200 0.216 0.000 1.084 58 S HN 0.329 nan 8.310 nan 0.000 0.507 59 V N 3.941 123.949 119.914 0.157 0.000 2.733 59 V HA 0.644 4.624 4.120 -0.234 0.000 0.306 59 V C -0.592 175.607 176.094 0.175 0.000 1.084 59 V CA -0.559 61.828 62.300 0.146 0.000 0.905 59 V CB 1.594 33.498 31.823 0.135 0.000 1.010 59 V HN 0.972 nan 8.190 nan 0.000 0.424 60 M N 2.885 122.546 119.600 0.102 0.000 2.413 60 M HA 0.720 5.059 4.480 -0.234 0.000 0.287 60 M C 0.052 176.303 176.300 -0.082 0.000 1.186 60 M CA -0.277 55.036 55.300 0.021 0.000 0.927 60 M CB 2.244 34.852 32.600 0.014 0.000 1.715 60 M HN 0.848 nan 8.290 nan 0.000 0.478 61 G N 0.997 109.705 108.800 -0.152 0.000 2.594 61 G HA2 0.312 4.132 3.960 -0.234 0.000 0.243 61 G HA3 0.312 4.132 3.960 -0.234 0.000 0.243 61 G C -0.205 174.515 174.900 -0.299 0.000 1.229 61 G CA 0.035 44.990 45.100 -0.242 0.000 0.843 61 G HN 1.013 nan 8.290 nan 0.000 0.578 62 H N -1.303 117.718 119.070 -0.081 0.000 3.058 62 H HA 0.444 4.984 4.556 -0.026 0.000 0.266 62 H C 1.044 176.456 175.328 0.140 0.000 1.135 62 H CA -0.274 55.788 56.048 0.024 0.000 1.174 62 H CB -0.295 29.506 29.762 0.066 0.000 1.581 62 H HN 1.299 nan 8.280 nan 0.000 0.553 63 G N 0.976 109.915 108.800 0.232 0.000 2.860 63 G HA2 -0.243 3.577 3.960 -0.234 0.000 0.553 63 G HA3 -0.243 3.577 3.960 -0.234 0.000 0.553 63 G C -0.407 174.653 174.900 0.266 0.000 1.439 63 G CA -0.268 44.966 45.100 0.223 0.000 0.879 63 G HN 0.383 nan 8.290 nan 0.000 0.545 64 M N 1.478 121.161 119.600 0.139 0.000 2.108 64 M HA 0.538 4.877 4.480 -0.234 0.000 0.354 64 M C 0.795 177.136 176.300 0.068 0.000 1.229 64 M CA 0.938 56.298 55.300 0.101 0.000 1.081 64 M CB 0.884 33.508 32.600 0.041 0.000 1.606 64 M HN 2.404 nan 8.290 nan 0.000 0.467 65 G N 2.278 111.106 108.800 0.048 0.000 2.629 65 G HA2 -0.118 3.701 3.960 -0.234 0.000 0.686 65 G HA3 -0.118 3.701 3.960 -0.234 0.000 0.686 65 G C 0.115 174.996 174.900 -0.031 0.000 1.232 65 G CA -0.982 44.126 45.100 0.014 0.000 0.803 65 G HN 0.759 nan 8.290 nan 0.000 0.638 66 I N 1.450 121.990 120.570 -0.048 0.000 2.127 66 I HA -0.113 3.917 4.170 -0.234 0.000 0.241 66 I C 0.612 176.692 176.117 -0.061 0.000 1.075 66 I CA 1.925 63.182 61.300 -0.073 0.000 1.334 66 I CB -0.897 37.060 38.000 -0.072 0.000 1.040 66 I HN 0.518 nan 8.210 nan 0.000 0.405 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.782 179.029 177.300 -0.087 0.000 1.150 67 P CA 1.681 64.747 63.100 -0.057 0.000 0.837 67 P CB 0.006 31.681 31.700 -0.041 0.000 0.786 68 S N 0.013 115.676 115.700 -0.061 0.000 2.335 68 S HA -0.157 4.172 4.470 -0.234 0.000 0.216 68 S C 2.285 176.855 174.600 -0.050 0.000 1.032 68 S CA 1.946 60.108 58.200 -0.063 0.000 1.000 68 S CB -1.257 61.968 63.200 0.042 0.000 0.928 68 S HN 0.419 nan 8.310 nan 0.000 0.434 69 C N 1.230 120.541 119.300 0.019 0.000 2.419 69 C HA 0.121 4.440 4.460 -0.234 0.000 0.281 69 C C 2.709 177.698 174.990 -0.002 0.000 1.336 69 C CA 0.787 59.838 59.018 0.056 0.000 1.770 69 C CB -1.823 25.820 27.740 -0.161 0.000 1.929 69 C HN 0.489 nan 8.230 nan 0.000 0.509 70 S N 1.440 117.106 115.700 -0.057 0.000 2.399 70 S HA -0.017 4.312 4.470 -0.234 0.000 0.231 70 S C 1.693 176.247 174.600 -0.077 0.000 1.022 70 S CA 1.694 59.868 58.200 -0.044 0.000 0.983 70 S CB -0.390 62.785 63.200 -0.041 0.000 0.803 70 S HN 0.724 nan 8.310 nan 0.000 0.480 71 I N 0.016 120.469 120.570 -0.194 0.000 2.162 71 I HA -0.175 3.854 4.170 -0.234 0.000 0.238 71 I C 2.012 177.973 176.117 -0.260 0.000 1.076 71 I CA 1.359 62.464 61.300 -0.325 0.000 1.353 71 I CB -0.444 37.145 38.000 -0.685 0.000 1.063 71 I HN 0.247 nan 8.210 nan 0.000 0.408 72 Y N 1.398 121.634 120.300 -0.107 0.000 2.165 72 Y HA -0.272 4.177 4.550 -0.168 0.000 0.286 72 Y C 3.090 178.949 175.900 -0.067 0.000 1.155 72 Y CA 1.854 59.909 58.100 -0.075 0.000 1.164 72 Y CB -1.551 36.881 38.460 -0.047 0.000 0.978 72 Y HN 0.335 nan 8.280 nan 0.000 0.513 73 T N -1.888 112.729 114.554 0.105 0.000 2.708 73 T HA -0.191 4.018 4.350 -0.234 0.000 0.266 73 T C 2.018 176.717 174.700 -0.001 0.000 1.037 73 T CA 1.336 63.469 62.100 0.056 0.000 1.146 73 T CB -0.229 68.678 68.868 0.065 0.000 0.865 73 T HN 0.011 nan 8.240 nan 0.000 0.435 74 K N 1.554 121.929 120.400 -0.042 0.000 2.020 74 K HA -0.148 4.031 4.320 -0.234 0.000 0.212 74 K C 2.314 178.772 176.600 -0.237 0.000 1.050 74 K CA 2.018 58.185 56.287 -0.199 0.000 0.929 74 K CB -0.569 31.828 32.500 -0.172 0.000 0.714 74 K HN 0.638 nan 8.250 nan 0.000 0.443 75 E N 0.376 120.520 120.200 -0.094 0.000 2.051 75 E HA -0.159 4.050 4.350 -0.234 0.000 0.192 75 E C 2.257 178.908 176.600 0.085 0.000 0.991 75 E CA 1.171 57.569 56.400 -0.003 0.000 0.799 75 E CB -0.141 29.640 29.700 0.134 0.000 0.748 75 E HN 0.220 nan 8.360 nan 0.000 0.449 76 L N 0.837 122.107 121.223 0.079 0.000 2.042 76 L HA -0.223 3.977 4.340 -0.234 0.000 0.210 76 L C 2.397 179.290 176.870 0.038 0.000 1.076 76 L CA 0.597 55.475 54.840 0.064 0.000 0.749 76 L CB -0.420 41.566 42.059 -0.122 0.000 0.893 76 L HN 0.212 nan 8.230 nan 0.000 0.432 77 I N 0.043 120.595 120.570 -0.030 0.000 2.113 77 I HA -0.245 3.784 4.170 -0.234 0.000 0.238 77 I C 2.741 178.808 176.117 -0.084 0.000 1.070 77 I CA 2.385 63.660 61.300 -0.042 0.000 1.332 77 I CB -1.743 36.225 38.000 -0.053 0.000 1.044 77 I HN 0.406 nan 8.210 nan 0.000 0.402 78 T N -2.518 111.920 114.554 -0.194 0.000 3.014 78 T HA -0.002 4.207 4.350 -0.234 0.000 0.263 78 T C 1.271 175.856 174.700 -0.192 0.000 1.078 78 T CA 0.861 62.843 62.100 -0.197 0.000 1.135 78 T CB 0.014 68.698 68.868 -0.307 0.000 0.895 78 T HN 0.234 nan 8.240 nan 0.000 0.480 79 D N -0.291 119.953 120.400 -0.260 0.000 2.454 79 D HA 0.223 4.723 4.640 -0.234 0.000 0.219 79 D C 0.453 176.346 176.300 -0.678 0.000 1.081 79 D CA 0.229 53.934 54.000 -0.491 0.000 0.867 79 D CB 0.225 40.616 40.800 -0.682 0.000 1.054 79 D HN 0.437 nan 8.370 nan 0.000 0.500 80 F N 0.342 120.258 119.950 -0.057 0.000 2.661 80 F HA 0.312 4.706 4.527 -0.222 0.000 0.306 80 F C 1.597 177.403 175.800 0.010 0.000 1.094 80 F CA -0.198 57.793 58.000 -0.016 0.000 1.254 80 F CB 0.648 39.579 39.000 -0.114 0.000 1.040 80 F HN -0.084 nan 8.300 nan 0.000 0.562 81 G N 1.270 110.115 108.800 0.075 0.000 2.258 81 G HA2 -0.286 3.533 3.960 -0.234 0.000 0.274 81 G HA3 -0.286 3.533 3.960 -0.234 0.000 0.274 81 G C 0.154 175.105 174.900 0.086 0.000 1.021 81 G CA 0.214 45.355 45.100 0.068 0.000 0.798 81 G HN 0.172 nan 8.290 nan 0.000 0.507 82 V N 0.518 120.483 119.914 0.085 0.000 2.572 82 V HA 0.168 4.148 4.120 -0.234 0.000 0.291 82 V C 1.545 177.678 176.094 0.064 0.000 1.039 82 V CA 0.595 62.940 62.300 0.075 0.000 1.055 82 V CB 1.364 33.216 31.823 0.048 0.000 0.969 82 V HN 0.380 nan 8.190 nan 0.000 0.482 83 K N 3.343 123.782 120.400 0.066 0.000 2.244 83 K HA 0.203 4.382 4.320 -0.234 0.000 0.200 83 K C 0.245 176.881 176.600 0.060 0.000 1.052 83 K CA 0.595 56.918 56.287 0.061 0.000 0.980 83 K CB 0.389 32.922 32.500 0.055 0.000 0.838 83 K HN 0.504 nan 8.250 nan 0.000 0.481 84 K N 1.312 121.747 120.400 0.058 0.000 2.324 84 K HA 0.447 4.627 4.320 -0.234 0.000 0.253 84 K C -0.689 175.948 176.600 0.061 0.000 0.932 84 K CA -0.515 55.805 56.287 0.055 0.000 0.799 84 K CB 2.306 34.831 32.500 0.042 0.000 1.154 84 K HN -0.135 nan 8.250 nan 0.000 0.425 85 I N 4.156 124.769 120.570 0.072 0.000 2.465 85 I HA 0.407 4.436 4.170 -0.234 0.000 0.291 85 I C -0.380 175.789 176.117 0.088 0.000 1.014 85 I CA -0.635 60.713 61.300 0.081 0.000 1.093 85 I CB 1.565 39.623 38.000 0.096 0.000 1.267 85 I HN 0.581 nan 8.210 nan 0.000 0.431 86 I N 5.917 126.532 120.570 0.075 0.000 2.495 86 I HA 0.306 4.335 4.170 -0.234 0.000 0.277 86 I C 0.342 176.508 176.117 0.081 0.000 1.045 86 I CA -0.592 60.749 61.300 0.069 0.000 1.135 86 I CB 1.291 39.307 38.000 0.026 0.000 1.241 86 I HN 0.562 nan 8.210 nan 0.000 0.469 87 R N 6.227 126.792 120.500 0.108 0.000 2.491 87 R HA 0.463 4.662 4.340 -0.234 0.000 0.283 87 R C -0.926 175.440 176.300 0.110 0.000 1.072 87 R CA -0.224 55.960 56.100 0.140 0.000 1.048 87 R CB 1.024 31.393 30.300 0.115 0.000 0.983 87 R HN 0.447 nan 8.270 nan 0.000 0.450 88 V N 1.795 121.782 119.914 0.121 0.000 2.444 88 V HA 0.918 4.897 4.120 -0.234 0.000 0.294 88 V C 0.072 176.264 176.094 0.164 0.000 1.022 88 V CA -0.080 62.281 62.300 0.102 0.000 0.850 88 V CB 1.143 32.988 31.823 0.037 0.000 0.992 88 V HN 0.985 nan 8.190 nan 0.000 0.426 89 G N 2.870 111.761 108.800 0.151 0.000 2.664 89 G HA2 0.707 4.526 3.960 -0.234 0.000 0.303 89 G HA3 0.707 4.526 3.960 -0.234 0.000 0.303 89 G C -1.045 173.924 174.900 0.114 0.000 1.243 89 G CA -0.268 44.920 45.100 0.146 0.000 0.826 89 G HN 0.837 nan 8.290 nan 0.000 0.498 90 S N -1.761 113.988 115.700 0.082 0.000 2.715 90 S HA 0.831 5.160 4.470 -0.234 0.000 0.307 90 S C -0.367 174.267 174.600 0.057 0.000 1.119 90 S CA -0.019 58.218 58.200 0.061 0.000 0.937 90 S CB 1.264 64.486 63.200 0.036 0.000 1.150 90 S HN 1.724 nan 8.310 nan 0.000 0.521 91 C N -1.050 118.273 119.300 0.037 0.000 3.295 91 C HA 0.948 5.267 4.460 -0.234 0.000 0.341 91 C C 0.046 175.023 174.990 -0.020 0.000 1.418 91 C CA -0.918 58.113 59.018 0.022 0.000 1.240 91 C CB 0.662 28.416 27.740 0.024 0.000 1.562 91 C HN 0.988 nan 8.230 nan 0.000 0.457 92 G N -0.115 108.648 108.800 -0.063 0.000 2.417 92 G HA2 0.838 4.658 3.960 -0.234 0.000 0.334 92 G HA3 0.838 4.658 3.960 -0.234 0.000 0.334 92 G C -0.534 174.245 174.900 -0.201 0.000 1.150 92 G CA -0.000 45.015 45.100 -0.141 0.000 0.923 92 G HN 1.774 nan 8.290 nan 0.000 0.485 93 A N 0.970 123.593 122.820 -0.328 0.000 2.324 93 A HA 0.668 4.848 4.320 -0.234 0.000 0.330 93 A C 0.623 177.776 177.584 -0.717 0.000 1.165 93 A CA -0.534 51.221 52.037 -0.470 0.000 0.813 93 A CB 1.986 20.698 19.000 -0.480 0.000 1.197 93 A HN 1.277 nan 8.150 nan 0.000 0.484 94 V N 3.193 122.822 119.914 -0.476 0.000 2.908 94 V HA 0.243 4.223 4.120 -0.234 0.000 0.240 94 V C 0.678 176.629 176.094 -0.237 0.000 1.117 94 V CA 0.470 62.557 62.300 -0.355 0.000 1.133 94 V CB -0.402 31.315 31.823 -0.176 0.000 0.857 94 V HN 0.707 nan 8.190 nan 0.000 0.478 95 L N 2.163 123.253 121.223 -0.222 0.000 2.513 95 L HA 0.120 4.320 4.340 -0.234 0.000 0.272 95 L C -1.358 175.484 176.870 -0.046 0.000 1.187 95 L CA -0.754 53.973 54.840 -0.188 0.000 0.895 95 L CB 0.321 42.128 42.059 -0.420 0.000 1.147 95 L HN 0.185 nan 8.230 nan 0.000 0.483 96 P HA -0.172 nan 4.420 nan 0.000 0.218 96 P C 0.916 178.239 177.300 0.037 0.000 1.149 96 P CA 1.295 64.435 63.100 0.067 0.000 0.817 96 P CB 0.013 31.727 31.700 0.024 0.000 0.785 97 H N -2.598 116.509 119.070 0.063 0.000 2.553 97 H HA 0.228 4.644 4.556 -0.233 0.000 0.269 97 H C -0.254 175.110 175.328 0.061 0.000 1.011 97 H CA -0.170 55.901 56.048 0.038 0.000 1.150 97 H CB -1.010 28.765 29.762 0.021 0.000 1.339 97 H HN -0.128 nan 8.280 nan 0.000 0.604 98 V N 2.590 122.443 119.914 -0.102 0.000 2.334 98 V HA 0.231 4.211 4.120 -0.234 0.000 0.281 98 V C -0.186 175.973 176.094 0.110 0.000 1.016 98 V CA -0.996 61.288 62.300 -0.026 0.000 0.832 98 V CB 1.139 32.873 31.823 -0.148 0.000 0.999 98 V HN 0.267 nan 8.190 nan 0.000 0.439 99 K N 3.855 124.304 120.400 0.081 0.000 2.090 99 K HA 0.598 4.778 4.320 -0.234 0.000 0.249 99 K C -0.135 176.510 176.600 0.075 0.000 0.995 99 K CA -0.727 55.605 56.287 0.074 0.000 0.914 99 K CB 1.589 34.112 32.500 0.037 0.000 1.057 99 K HN 0.424 nan 8.250 nan 0.000 0.462 100 L N 1.702 122.964 121.223 0.064 0.000 2.483 100 L HA 0.042 4.241 4.340 -0.234 0.000 0.275 100 L C 1.118 178.011 176.870 0.039 0.000 1.220 100 L CA 0.365 55.235 54.840 0.050 0.000 0.833 100 L CB -0.023 42.059 42.059 0.037 0.000 1.102 100 L HN 0.648 nan 8.230 nan 0.000 0.490 101 R N -0.943 119.579 120.500 0.038 0.000 3.785 101 R HA -0.162 4.038 4.340 -0.234 0.000 0.476 101 R C -0.485 175.838 176.300 0.039 0.000 0.905 101 R CA 0.902 57.025 56.100 0.039 0.000 1.412 101 R CB -1.460 28.862 30.300 0.036 0.000 2.077 101 R HN 0.669 nan 8.270 nan 0.000 0.504 102 D N 0.959 121.381 120.400 0.038 0.000 2.424 102 D HA 0.221 4.721 4.640 -0.234 0.000 0.244 102 D C 0.226 176.547 176.300 0.036 0.000 1.134 102 D CA 0.178 54.200 54.000 0.038 0.000 0.881 102 D CB 0.904 41.727 40.800 0.040 0.000 1.191 102 D HN 0.130 nan 8.370 nan 0.000 0.445 103 V N 0.567 120.502 119.914 0.035 0.000 2.364 103 V HA 0.509 4.489 4.120 -0.234 0.000 0.272 103 V C -0.057 176.058 176.094 0.035 0.000 1.036 103 V CA -0.709 61.611 62.300 0.033 0.000 0.880 103 V CB 1.248 33.085 31.823 0.024 0.000 0.991 103 V HN 0.164 nan 8.190 nan 0.000 0.460 104 V N 6.589 126.526 119.914 0.038 0.000 2.483 104 V HA 0.527 4.506 4.120 -0.234 0.000 0.295 104 V C 0.101 176.224 176.094 0.049 0.000 1.035 104 V CA -0.459 61.867 62.300 0.043 0.000 0.896 104 V CB 1.797 33.644 31.823 0.040 0.000 0.986 104 V HN 0.841 nan 8.190 nan 0.000 0.447 105 I N 3.293 123.896 120.570 0.054 0.000 2.354 105 I HA 0.464 4.494 4.170 -0.234 0.000 0.292 105 I C 0.864 177.032 176.117 0.086 0.000 0.989 105 I CA -0.369 60.969 61.300 0.062 0.000 1.188 105 I CB 1.745 39.772 38.000 0.045 0.000 1.342 105 I HN 0.730 nan 8.210 nan 0.000 0.457 106 G N 5.953 114.826 108.800 0.122 0.000 2.530 106 G HA2 0.234 4.053 3.960 -0.234 0.000 0.313 106 G HA3 0.234 4.053 3.960 -0.234 0.000 0.313 106 G C 0.584 175.601 174.900 0.195 0.000 0.971 106 G CA -0.416 44.788 45.100 0.172 0.000 1.237 106 G HN 0.773 nan 8.290 nan 0.000 0.446 107 M N 2.836 122.507 119.600 0.119 0.000 2.236 107 M HA 0.187 4.526 4.480 -0.234 0.000 0.266 107 M C 1.033 177.363 176.300 0.049 0.000 1.070 107 M CA 1.323 56.660 55.300 0.062 0.000 1.137 107 M CB 0.285 32.923 32.600 0.062 0.000 1.378 107 M HN 0.449 nan 8.290 nan 0.000 0.426 108 G N -0.241 108.628 108.800 0.114 0.000 2.658 108 G HA2 0.715 4.535 3.960 -0.234 0.000 0.292 108 G HA3 0.715 4.535 3.960 -0.234 0.000 0.292 108 G C -2.019 172.989 174.900 0.181 0.000 1.320 108 G CA -0.369 44.801 45.100 0.118 0.000 0.933 108 G HN 0.384 nan 8.290 nan 0.000 0.476 109 A N -0.496 122.411 122.820 0.145 0.000 2.456 109 A HA 0.588 4.768 4.320 -0.234 0.000 0.288 109 A C -0.254 177.306 177.584 -0.040 0.000 1.042 109 A CA -0.550 51.517 52.037 0.049 0.000 0.738 109 A CB 0.382 19.366 19.000 -0.026 0.000 1.266 109 A HN 1.028 nan 8.150 nan 0.000 0.407 110 C N 0.561 119.807 119.300 -0.091 0.000 2.403 110 C HA 0.968 5.288 4.460 -0.234 0.000 0.361 110 C C 0.975 175.638 174.990 -0.545 0.000 1.274 110 C CA -0.149 58.750 59.018 -0.199 0.000 2.433 110 C CB 1.282 29.007 27.740 -0.025 0.000 2.323 110 C HN 0.977 nan 8.230 nan 0.000 0.614 111 T N -0.761 113.440 114.554 -0.588 0.000 2.886 111 T HA 0.225 4.435 4.350 -0.234 0.000 0.330 111 T C -0.382 174.067 174.700 -0.419 0.000 1.488 111 T CA -0.339 61.359 62.100 -0.670 0.000 1.054 111 T CB 1.310 69.978 68.868 -0.334 0.000 1.348 111 T HN 0.672 nan 8.240 nan 0.000 0.489 112 D N 1.247 121.457 120.400 -0.315 0.000 2.340 112 D HA 0.203 4.702 4.640 -0.234 0.000 0.220 112 D C 0.863 177.137 176.300 -0.044 0.000 1.039 112 D CA 0.426 54.399 54.000 -0.045 0.000 0.866 112 D CB 0.488 41.341 40.800 0.088 0.000 0.913 112 D HN 0.369 nan 8.370 nan 0.000 0.523 113 S N -0.210 115.439 115.700 -0.085 0.000 2.614 113 S HA 0.171 4.500 4.470 -0.234 0.000 0.265 113 S C 1.019 175.596 174.600 -0.039 0.000 1.303 113 S CA -0.301 57.867 58.200 -0.054 0.000 1.000 113 S CB 1.335 64.495 63.200 -0.067 0.000 0.935 113 S HN -0.093 nan 8.310 nan 0.000 0.551 114 K N 1.241 121.625 120.400 -0.027 0.000 2.358 114 K HA 0.121 4.300 4.320 -0.234 0.000 0.200 114 K C 1.684 178.270 176.600 -0.024 0.000 1.030 114 K CA 0.496 56.771 56.287 -0.019 0.000 1.097 114 K CB -0.004 32.487 32.500 -0.015 0.000 0.862 114 K HN 0.612 nan 8.250 nan 0.000 0.534 115 V N -0.763 119.131 119.914 -0.033 0.000 2.282 115 V HA -0.368 3.612 4.120 -0.234 0.000 0.249 115 V C 1.434 177.496 176.094 -0.054 0.000 1.057 115 V CA 2.145 64.420 62.300 -0.041 0.000 1.032 115 V CB -0.970 30.826 31.823 -0.046 0.000 0.645 115 V HN 0.342 nan 8.190 nan 0.000 0.447 116 N N 0.647 119.320 118.700 -0.045 0.000 2.120 116 N HA -0.138 4.461 4.740 -0.234 0.000 0.188 116 N C 2.036 177.543 175.510 -0.005 0.000 1.024 116 N CA 1.520 54.536 53.050 -0.058 0.000 0.852 116 N CB -0.289 38.221 38.487 0.038 0.000 1.003 116 N HN 0.526 nan 8.380 nan 0.000 0.424 117 R N 0.749 121.262 120.500 0.023 0.000 2.148 117 R HA 0.045 4.244 4.340 -0.234 0.000 0.227 117 R C 2.058 178.358 176.300 -0.000 0.000 1.103 117 R CA 0.700 56.823 56.100 0.038 0.000 0.983 117 R CB -0.192 30.119 30.300 0.018 0.000 0.874 117 R HN 0.317 nan 8.270 nan 0.000 0.451 118 I N 0.413 120.970 120.570 -0.022 0.000 2.353 118 I HA -0.226 3.803 4.170 -0.234 0.000 0.248 118 I C 2.263 178.356 176.117 -0.041 0.000 1.119 118 I CA 1.301 62.580 61.300 -0.036 0.000 1.417 118 I CB -0.180 37.799 38.000 -0.036 0.000 1.078 118 I HN 0.126 nan 8.210 nan 0.000 0.421 119 R N 0.115 120.586 120.500 -0.049 0.000 2.062 119 R HA -0.078 4.122 4.340 -0.234 0.000 0.229 119 R C 1.171 177.492 176.300 0.034 0.000 1.128 119 R CA 1.115 57.176 56.100 -0.064 0.000 0.960 119 R CB -0.234 29.961 30.300 -0.175 0.000 0.855 119 R HN 0.115 nan 8.270 nan 0.000 0.432 120 F N 2.374 122.231 119.950 -0.156 0.000 2.949 120 F HA 0.195 4.582 4.527 -0.233 0.000 0.291 120 F C 0.286 176.045 175.800 -0.068 0.000 1.214 120 F CA -0.713 57.245 58.000 -0.070 0.000 1.381 120 F CB -0.542 38.472 39.000 0.023 0.000 1.066 120 F HN -0.096 nan 8.300 nan 0.000 0.520 121 K N 1.784 122.113 120.400 -0.119 0.000 3.356 121 K HA -0.312 3.867 4.320 -0.234 0.000 0.270 121 K C 0.060 176.398 176.600 -0.436 0.000 0.901 121 K CA 1.009 57.149 56.287 -0.245 0.000 0.688 121 K CB -1.085 31.259 32.500 -0.260 0.000 1.460 121 K HN 0.573 nan 8.250 nan 0.000 0.458 122 D N -0.837 119.427 120.400 -0.226 0.000 2.983 122 D HA -0.224 4.276 4.640 -0.234 0.000 0.225 122 D C 0.091 176.282 176.300 -0.181 0.000 1.174 122 D CA 1.362 55.247 54.000 -0.191 0.000 0.831 122 D CB -0.429 40.256 40.800 -0.193 0.000 1.104 122 D HN 0.538 nan 8.370 nan 0.000 0.421 123 H N 0.008 119.161 119.070 0.139 0.000 2.889 123 H HA 0.389 4.804 4.556 -0.234 0.000 0.279 123 H C 0.044 175.546 175.328 0.290 0.000 1.553 123 H CA -0.261 55.900 56.048 0.188 0.000 1.593 123 H CB 0.482 30.332 29.762 0.147 0.000 1.718 123 H HN -0.159 nan 8.280 nan 0.000 0.901 124 D N 0.749 121.414 120.400 0.442 0.000 2.428 124 D HA 0.129 4.628 4.640 -0.234 0.000 0.221 124 D C -0.730 175.704 176.300 0.223 0.000 1.123 124 D CA -0.142 54.016 54.000 0.263 0.000 0.869 124 D CB -0.183 40.698 40.800 0.134 0.000 1.032 124 D HN 0.146 nan 8.370 nan 0.000 0.506 125 F N 2.180 122.079 119.950 -0.085 0.000 2.405 125 F HA 0.499 4.884 4.527 -0.237 0.000 0.355 125 F C 0.056 175.707 175.800 -0.248 0.000 1.121 125 F CA -1.303 56.416 58.000 -0.469 0.000 1.112 125 F CB 0.959 39.555 39.000 -0.674 0.000 1.126 125 F HN 0.317 nan 8.300 nan 0.000 0.481 126 A N 6.146 128.451 122.820 -0.858 0.000 2.539 126 A HA 0.576 4.756 4.320 -0.234 0.000 0.306 126 A C 0.224 177.367 177.584 -0.735 0.000 1.392 126 A CA -0.143 51.544 52.037 -0.584 0.000 1.060 126 A CB -0.983 17.769 19.000 -0.413 0.000 1.134 126 A HN 1.085 nan 8.150 nan 0.000 0.542 127 A N 3.991 126.625 122.820 -0.310 0.000 2.489 127 A HA 0.466 4.646 4.320 -0.234 0.000 0.289 127 A C 0.404 178.013 177.584 0.042 0.000 1.216 127 A CA -0.011 52.030 52.037 0.006 0.000 0.883 127 A CB -0.982 18.149 19.000 0.219 0.000 1.110 127 A HN 1.172 nan 8.150 nan 0.000 0.523 128 I N -0.577 119.892 120.570 -0.168 0.000 2.797 128 I HA 0.873 4.903 4.170 -0.234 0.000 0.307 128 I C 0.336 176.022 176.117 -0.719 0.000 1.033 128 I CA -1.114 60.003 61.300 -0.304 0.000 1.071 128 I CB 2.070 39.927 38.000 -0.238 0.000 1.255 128 I HN 0.458 nan 8.210 nan 0.000 0.445 129 A N 2.501 124.839 122.820 -0.803 0.000 2.240 129 A HA 0.354 4.533 4.320 -0.234 0.000 0.292 129 A C -0.655 176.739 177.584 -0.317 0.000 1.121 129 A CA -0.309 51.233 52.037 -0.826 0.000 0.851 129 A CB 0.376 19.073 19.000 -0.506 0.000 1.167 129 A HN 0.873 nan 8.150 nan 0.000 0.503 130 D N -1.048 119.241 120.400 -0.186 0.000 2.317 130 D HA 0.253 4.753 4.640 -0.234 0.000 0.252 130 D C 0.655 176.953 176.300 -0.003 0.000 1.174 130 D CA -0.321 53.644 54.000 -0.058 0.000 0.866 130 D CB 0.199 40.979 40.800 -0.034 0.000 1.127 130 D HN 0.336 nan 8.370 nan 0.000 0.467 131 F N 3.780 123.683 119.950 -0.078 0.000 2.065 131 F HA -0.234 4.152 4.527 -0.234 0.000 0.298 131 F C 1.615 177.395 175.800 -0.034 0.000 1.112 131 F CA 1.778 59.745 58.000 -0.055 0.000 1.212 131 F CB -0.189 38.784 39.000 -0.046 0.000 0.975 131 F HN 0.458 nan 8.300 nan 0.000 0.476 132 D N 0.207 120.465 120.400 -0.236 0.000 2.133 132 D HA -0.251 4.249 4.640 -0.234 0.000 0.195 132 D C 2.386 178.532 176.300 -0.256 0.000 0.997 132 D CA 1.955 55.772 54.000 -0.305 0.000 0.840 132 D CB -0.437 40.308 40.800 -0.091 0.000 0.947 132 D HN 0.396 nan 8.370 nan 0.000 0.452 133 M N 0.149 119.657 119.600 -0.154 0.000 2.229 133 M HA -0.114 4.226 4.480 -0.234 0.000 0.264 133 M C 2.301 178.524 176.300 -0.127 0.000 1.063 133 M CA 0.607 55.843 55.300 -0.107 0.000 1.114 133 M CB 0.106 32.674 32.600 -0.053 0.000 1.387 133 M HN -0.110 nan 8.290 nan 0.000 0.420 134 V N 1.164 120.975 119.914 -0.171 0.000 2.244 134 V HA -0.274 3.705 4.120 -0.234 0.000 0.244 134 V C 2.416 178.402 176.094 -0.181 0.000 1.042 134 V CA 2.261 64.478 62.300 -0.138 0.000 1.006 134 V CB -0.961 30.812 31.823 -0.084 0.000 0.641 134 V HN 0.532 nan 8.190 nan 0.000 0.446 135 R N 0.732 121.025 120.500 -0.345 0.000 2.120 135 R HA -0.160 4.039 4.340 -0.234 0.000 0.234 135 R C 1.925 178.123 176.300 -0.170 0.000 1.123 135 R CA 1.911 57.849 56.100 -0.270 0.000 0.975 135 R CB -0.787 29.269 30.300 -0.406 0.000 0.866 135 R HN 0.429 nan 8.270 nan 0.000 0.446 136 N N 1.579 120.174 118.700 -0.174 0.000 2.120 136 N HA -0.119 4.481 4.740 -0.234 0.000 0.188 136 N C 1.834 177.300 175.510 -0.073 0.000 1.024 136 N CA 1.872 54.859 53.050 -0.105 0.000 0.852 136 N CB -0.404 38.026 38.487 -0.094 0.000 1.003 136 N HN 0.424 nan 8.380 nan 0.000 0.424 137 A N 0.526 123.302 122.820 -0.073 0.000 1.873 137 A HA -0.068 4.112 4.320 -0.234 0.000 0.215 137 A C 2.469 180.029 177.584 -0.039 0.000 1.186 137 A CA 1.333 53.340 52.037 -0.050 0.000 0.616 137 A CB -0.792 18.185 19.000 -0.039 0.000 0.823 137 A HN 0.103 nan 8.150 nan 0.000 0.442 138 V N 0.699 120.587 119.914 -0.043 0.000 2.343 138 V HA -0.248 3.732 4.120 -0.234 0.000 0.247 138 V C 2.157 178.238 176.094 -0.022 0.000 1.051 138 V CA 2.290 64.575 62.300 -0.026 0.000 1.036 138 V CB -0.835 30.973 31.823 -0.025 0.000 0.654 138 V HN 0.485 nan 8.190 nan 0.000 0.451 139 D N 0.516 120.896 120.400 -0.033 0.000 2.097 139 D HA -0.102 4.397 4.640 -0.234 0.000 0.197 139 D C 2.284 178.576 176.300 -0.014 0.000 0.984 139 D CA 1.692 55.678 54.000 -0.023 0.000 0.826 139 D CB -0.444 40.338 40.800 -0.031 0.000 0.973 139 D HN 0.412 nan 8.370 nan 0.000 0.460 140 A N 1.212 124.021 122.820 -0.018 0.000 1.908 140 A HA -0.135 4.045 4.320 -0.234 0.000 0.218 140 A C 2.319 179.899 177.584 -0.007 0.000 1.181 140 A CA 2.564 54.595 52.037 -0.011 0.000 0.627 140 A CB -0.835 18.153 19.000 -0.020 0.000 0.818 140 A HN 0.246 nan 8.150 nan 0.000 0.445 141 A N 1.054 123.867 122.820 -0.011 0.000 1.865 141 A HA -0.234 3.946 4.320 -0.234 0.000 0.217 141 A C 2.101 179.687 177.584 0.003 0.000 1.191 141 A CA 2.290 54.324 52.037 -0.005 0.000 0.623 141 A CB -0.656 18.341 19.000 -0.004 0.000 0.826 141 A HN 0.733 nan 8.150 nan 0.000 0.444 142 K N -0.317 120.084 120.400 0.003 0.000 2.209 142 K HA 0.092 4.272 4.320 -0.234 0.000 0.204 142 K C 1.872 178.477 176.600 0.009 0.000 1.048 142 K CA 1.332 57.623 56.287 0.007 0.000 0.940 142 K CB -0.505 31.999 32.500 0.006 0.000 0.729 142 K HN 0.287 nan 8.250 nan 0.000 0.451 143 A N 1.047 123.871 122.820 0.008 0.000 2.070 143 A HA -0.019 4.161 4.320 -0.234 0.000 0.220 143 A C 1.628 179.222 177.584 0.016 0.000 1.159 143 A CA 0.927 52.971 52.037 0.012 0.000 0.656 143 A CB -0.189 18.819 19.000 0.013 0.000 0.800 143 A HN 0.258 nan 8.150 nan 0.000 0.453 144 L N -1.219 120.013 121.223 0.016 0.000 2.700 144 L HA 0.350 4.549 4.340 -0.234 0.000 0.234 144 L C 1.555 178.436 176.870 0.018 0.000 1.156 144 L CA 0.833 55.685 54.840 0.020 0.000 0.946 144 L CB -0.123 41.949 42.059 0.020 0.000 1.216 144 L HN 0.504 nan 8.230 nan 0.000 0.493 145 G N 0.009 108.818 108.800 0.016 0.000 2.168 145 G HA2 -0.295 3.524 3.960 -0.234 0.000 0.263 145 G HA3 -0.295 3.524 3.960 -0.234 0.000 0.263 145 G C 0.442 175.351 174.900 0.016 0.000 0.977 145 G CA 0.260 45.369 45.100 0.015 0.000 0.659 145 G HN 0.328 nan 8.290 nan 0.000 0.533 146 I N 1.679 122.258 120.570 0.015 0.000 2.331 146 I HA 0.348 4.378 4.170 -0.234 0.000 0.292 146 I C -0.593 175.533 176.117 0.015 0.000 0.998 146 I CA -0.800 60.510 61.300 0.016 0.000 1.267 146 I CB 1.251 39.259 38.000 0.014 0.000 1.386 146 I HN 0.194 nan 8.210 nan 0.000 0.476 147 D N 6.050 126.462 120.400 0.019 0.000 2.443 147 D HA 0.492 4.991 4.640 -0.234 0.000 0.221 147 D C -0.091 176.225 176.300 0.026 0.000 1.097 147 D CA -0.454 53.559 54.000 0.021 0.000 0.865 147 D CB 1.262 42.076 40.800 0.022 0.000 1.034 147 D HN 0.504 nan 8.370 nan 0.000 0.511 148 A N 3.466 126.300 122.820 0.023 0.000 2.371 148 A HA 0.445 4.625 4.320 -0.234 0.000 0.257 148 A C 0.349 177.956 177.584 0.037 0.000 1.089 148 A CA -0.781 51.273 52.037 0.028 0.000 0.794 148 A CB 0.446 19.459 19.000 0.020 0.000 1.029 148 A HN 0.557 nan 8.150 nan 0.000 0.488 149 R N 1.282 121.810 120.500 0.046 0.000 2.207 149 R HA 0.442 4.641 4.340 -0.234 0.000 0.334 149 R C -1.280 175.054 176.300 0.057 0.000 1.013 149 R CA -0.450 55.684 56.100 0.058 0.000 0.858 149 R CB 1.255 31.597 30.300 0.070 0.000 1.094 149 R HN 0.424 nan 8.270 nan 0.000 0.457 150 V N 2.989 122.938 119.914 0.059 0.000 2.370 150 V HA 0.703 4.682 4.120 -0.234 0.000 0.279 150 V C 0.675 176.811 176.094 0.070 0.000 1.029 150 V CA -0.231 62.106 62.300 0.062 0.000 0.870 150 V CB 1.177 33.035 31.823 0.059 0.000 0.984 150 V HN 1.074 nan 8.190 nan 0.000 0.451 151 G N 4.118 112.963 108.800 0.075 0.000 2.529 151 G HA2 0.225 4.044 3.960 -0.234 0.000 0.238 151 G HA3 0.225 4.044 3.960 -0.234 0.000 0.238 151 G C -1.360 173.592 174.900 0.088 0.000 1.207 151 G CA -0.685 44.462 45.100 0.079 0.000 0.928 151 G HN 0.432 nan 8.290 nan 0.000 0.495 152 N N 0.483 119.238 118.700 0.092 0.000 2.455 152 N HA 0.647 5.246 4.740 -0.234 0.000 0.280 152 N C -0.256 175.321 175.510 0.112 0.000 1.055 152 N CA -0.166 52.947 53.050 0.103 0.000 0.961 152 N CB 1.252 39.804 38.487 0.110 0.000 1.121 152 N HN 0.389 nan 8.380 nan 0.000 0.476 153 L N 1.090 122.380 121.223 0.112 0.000 2.331 153 L HA 0.578 4.777 4.340 -0.234 0.000 0.268 153 L C -0.684 176.279 176.870 0.155 0.000 1.015 153 L CA -0.985 53.923 54.840 0.113 0.000 0.807 153 L CB 1.174 43.274 42.059 0.068 0.000 1.293 153 L HN 0.383 nan 8.230 nan 0.000 0.451 154 F N 0.083 120.039 119.950 0.010 0.000 2.499 154 F HA 0.367 4.753 4.527 -0.235 0.000 0.333 154 F C -0.384 175.414 175.800 -0.005 0.000 1.138 154 F CA -0.448 57.557 58.000 0.009 0.000 0.945 154 F CB 1.579 40.595 39.000 0.026 0.000 1.181 154 F HN 0.205 nan 8.300 nan 0.000 0.435 155 S N 5.535 121.030 115.700 -0.342 0.000 2.409 155 S HA 0.666 4.995 4.470 -0.234 0.000 0.308 155 S C 0.128 174.580 174.600 -0.247 0.000 1.080 155 S CA -0.519 57.554 58.200 -0.211 0.000 1.081 155 S CB 0.510 63.572 63.200 -0.230 0.000 1.009 155 S HN 0.780 nan 8.310 nan 0.000 0.502 156 A N 2.334 125.193 122.820 0.065 0.000 2.316 156 A HA 0.438 4.618 4.320 -0.234 0.000 0.284 156 A C 0.670 178.304 177.584 0.083 0.000 1.115 156 A CA -0.530 51.614 52.037 0.178 0.000 0.812 156 A CB 0.352 19.531 19.000 0.298 0.000 1.064 156 A HN 0.631 nan 8.150 nan 0.000 0.489 157 D N 0.257 120.703 120.400 0.076 0.000 2.277 157 D HA 0.141 4.640 4.640 -0.234 0.000 0.209 157 D C -0.040 176.319 176.300 0.098 0.000 0.970 157 D CA 1.021 55.056 54.000 0.058 0.000 0.874 157 D CB 0.089 40.910 40.800 0.035 0.000 0.982 157 D HN 0.467 nan 8.370 nan 0.000 0.504 158 L N 0.922 122.215 121.223 0.118 0.000 2.316 158 L HA 0.257 4.456 4.340 -0.234 0.000 0.280 158 L C 0.510 177.475 176.870 0.158 0.000 1.006 158 L CA -0.732 54.196 54.840 0.146 0.000 0.836 158 L CB 1.836 43.965 42.059 0.118 0.000 1.221 158 L HN -0.121 nan 8.230 nan 0.000 0.418 159 F N 3.189 123.150 119.950 0.018 0.000 2.075 159 F HA -0.134 4.256 4.527 -0.229 0.000 0.297 159 F C 0.655 176.346 175.800 -0.181 0.000 1.113 159 F CA 1.254 59.180 58.000 -0.122 0.000 1.218 159 F CB 0.131 38.980 39.000 -0.252 0.000 0.984 159 F HN 0.269 nan 8.300 nan 0.000 0.472 160 Y N 0.803 121.257 120.300 0.257 0.000 2.676 160 Y HA 0.296 4.705 4.550 -0.234 0.000 0.338 160 Y C 0.389 176.339 175.900 0.083 0.000 1.057 160 Y CA -0.581 57.606 58.100 0.145 0.000 1.314 160 Y CB 0.311 38.874 38.460 0.171 0.000 1.164 160 Y HN -0.197 nan 8.280 nan 0.000 0.509 161 S N 4.228 120.007 115.700 0.131 0.000 2.554 161 S HA 0.327 4.657 4.470 -0.234 0.000 0.278 161 S C -1.199 173.428 174.600 0.044 0.000 1.242 161 S CA -1.402 56.833 58.200 0.058 0.000 1.051 161 S CB 0.736 63.908 63.200 -0.046 0.000 0.986 161 S HN 0.547 nan 8.310 nan 0.000 0.502 162 P HA 0.209 nan 4.420 nan 0.000 0.253 162 P C -0.660 176.630 177.300 -0.016 0.000 1.260 162 P CA 0.190 63.302 63.100 0.019 0.000 0.800 162 P CB -0.031 31.682 31.700 0.021 0.000 1.162 163 D N 0.139 120.500 120.400 -0.064 0.000 2.438 163 D HA 0.306 4.805 4.640 -0.234 0.000 0.257 163 D C 1.305 177.475 176.300 -0.217 0.000 1.148 163 D CA -0.568 53.363 54.000 -0.115 0.000 0.902 163 D CB 0.752 41.477 40.800 -0.125 0.000 1.062 163 D HN -0.050 nan 8.370 nan 0.000 0.518 164 G N 2.327 111.056 108.800 -0.119 0.000 2.430 164 G HA2 -0.175 3.644 3.960 -0.234 0.000 0.216 164 G HA3 -0.175 3.644 3.960 -0.234 0.000 0.216 164 G C 1.191 176.018 174.900 -0.123 0.000 1.146 164 G CA 0.195 45.246 45.100 -0.082 0.000 0.793 164 G HN 0.414 nan 8.290 nan 0.000 0.537 165 E N 0.054 120.197 120.200 -0.094 0.000 2.267 165 E HA -0.164 4.046 4.350 -0.234 0.000 0.197 165 E C 2.240 178.763 176.600 -0.130 0.000 0.998 165 E CA 0.759 57.120 56.400 -0.066 0.000 0.830 165 E CB -0.230 29.445 29.700 -0.042 0.000 0.751 165 E HN 0.403 nan 8.360 nan 0.000 0.491 166 M N -0.157 119.270 119.600 -0.289 0.000 2.358 166 M HA -0.106 4.234 4.480 -0.234 0.000 0.264 166 M C 1.361 177.442 176.300 -0.365 0.000 1.064 166 M CA 1.020 56.106 55.300 -0.355 0.000 1.093 166 M CB -0.291 32.025 32.600 -0.475 0.000 1.401 166 M HN -0.046 nan 8.290 nan 0.000 0.440 167 F N 0.042 119.902 119.950 -0.150 0.000 2.206 167 F HA -0.086 4.299 4.527 -0.237 0.000 0.298 167 F C 1.846 177.583 175.800 -0.106 0.000 1.090 167 F CA 1.256 59.159 58.000 -0.162 0.000 1.323 167 F CB -1.270 37.652 39.000 -0.130 0.000 1.028 167 F HN 0.203 nan 8.300 nan 0.000 0.492 168 D N 0.015 120.473 120.400 0.096 0.000 2.097 168 D HA -0.143 4.356 4.640 -0.234 0.000 0.195 168 D C 2.419 178.746 176.300 0.045 0.000 0.989 168 D CA 1.248 55.282 54.000 0.056 0.000 0.827 168 D CB -0.438 40.386 40.800 0.041 0.000 0.966 168 D HN 0.029 nan 8.370 nan 0.000 0.456 169 V N 0.488 120.430 119.914 0.046 0.000 2.407 169 V HA -0.250 3.729 4.120 -0.234 0.000 0.248 169 V C 2.282 178.484 176.094 0.179 0.000 1.055 169 V CA 1.352 63.730 62.300 0.130 0.000 1.049 169 V CB -0.420 31.461 31.823 0.098 0.000 0.662 169 V HN 0.271 nan 8.190 nan 0.000 0.455 170 M N -0.580 119.052 119.600 0.053 0.000 2.117 170 M HA -0.200 4.139 4.480 -0.234 0.000 0.262 170 M C 2.311 178.652 176.300 0.067 0.000 1.065 170 M CA 1.874 57.199 55.300 0.042 0.000 1.114 170 M CB -0.423 32.131 32.600 -0.076 0.000 1.361 170 M HN 0.400 nan 8.290 nan 0.000 0.408 171 E N 1.242 121.463 120.200 0.035 0.000 2.051 171 E HA -0.246 3.963 4.350 -0.234 0.000 0.192 171 E C 1.858 178.447 176.600 -0.018 0.000 0.991 171 E CA 1.570 57.972 56.400 0.005 0.000 0.799 171 E CB 0.012 29.712 29.700 -0.001 0.000 0.748 171 E HN 0.556 nan 8.360 nan 0.000 0.449 172 K N -0.750 119.614 120.400 -0.061 0.000 2.283 172 K HA -0.149 4.031 4.320 -0.234 0.000 0.202 172 K C 0.858 177.217 176.600 -0.401 0.000 1.048 172 K CA 1.194 57.345 56.287 -0.226 0.000 0.948 172 K CB -0.207 32.114 32.500 -0.299 0.000 0.742 172 K HN 0.167 nan 8.250 nan 0.000 0.458 173 Y N 1.245 121.561 120.300 0.028 0.000 2.583 173 Y HA 0.282 4.691 4.550 -0.235 0.000 0.294 173 Y C 1.095 177.023 175.900 0.047 0.000 1.170 173 Y CA -0.047 58.076 58.100 0.038 0.000 1.265 173 Y CB 0.491 38.976 38.460 0.042 0.000 1.119 173 Y HN 0.345 nan 8.280 nan 0.000 0.522 174 G N 1.629 110.484 108.800 0.093 0.000 2.296 174 G HA2 -0.358 3.462 3.960 -0.234 0.000 0.282 174 G HA3 -0.358 3.462 3.960 -0.234 0.000 0.282 174 G C 0.322 175.282 174.900 0.100 0.000 1.014 174 G CA 0.521 45.677 45.100 0.094 0.000 0.812 174 G HN 0.588 nan 8.290 nan 0.000 0.508 175 I N -2.311 118.324 120.570 0.107 0.000 2.556 175 I HA 0.453 4.483 4.170 -0.234 0.000 0.284 175 I C 1.526 177.672 176.117 0.049 0.000 1.114 175 I CA -0.537 60.827 61.300 0.107 0.000 1.418 175 I CB 0.570 38.663 38.000 0.155 0.000 1.394 175 I HN -0.022 nan 8.210 nan 0.000 0.552 176 L N 5.305 126.557 121.223 0.049 0.000 2.179 176 L HA 0.310 4.509 4.340 -0.234 0.000 0.208 176 L C 1.252 178.108 176.870 -0.022 0.000 1.096 176 L CA 0.729 55.573 54.840 0.007 0.000 0.779 176 L CB -0.722 41.358 42.059 0.036 0.000 0.922 176 L HN 0.959 nan 8.230 nan 0.000 0.443 177 G N -1.071 107.739 108.800 0.016 0.000 2.720 177 G HA2 0.502 4.322 3.960 -0.234 0.000 0.295 177 G HA3 0.502 4.322 3.960 -0.234 0.000 0.295 177 G C -1.808 173.130 174.900 0.063 0.000 1.437 177 G CA -0.386 44.715 45.100 0.001 0.000 0.886 177 G HN -0.283 nan 8.290 nan 0.000 0.509 178 V N 1.354 121.294 119.914 0.042 0.000 2.384 178 V HA 0.649 4.628 4.120 -0.234 0.000 0.287 178 V C 0.059 176.210 176.094 0.095 0.000 1.020 178 V CA -0.432 61.942 62.300 0.123 0.000 0.850 178 V CB 0.617 32.494 31.823 0.089 0.000 0.987 178 V HN 1.073 nan 8.190 nan 0.000 0.436 179 E N 4.314 124.588 120.200 0.125 0.000 2.419 179 E HA 0.652 4.861 4.350 -0.234 0.000 0.222 179 E C -0.293 176.364 176.600 0.094 0.000 0.826 179 E CA -0.833 55.623 56.400 0.094 0.000 0.903 179 E CB 1.379 31.115 29.700 0.060 0.000 1.838 179 E HN 0.283 nan 8.360 nan 0.000 0.403 180 M N 0.076 119.709 119.600 0.055 0.000 2.414 180 M HA 0.249 4.588 4.480 -0.234 0.000 0.393 180 M C -0.070 176.198 176.300 -0.054 0.000 1.055 180 M CA 0.015 55.332 55.300 0.029 0.000 0.937 180 M CB 0.991 33.645 32.600 0.089 0.000 1.631 180 M HN 0.657 nan 8.290 nan 0.000 0.567 181 E N -0.816 119.312 120.200 -0.120 0.000 2.655 181 E HA 0.281 4.490 4.350 -0.234 0.000 0.212 181 E C 1.268 177.699 176.600 -0.282 0.000 0.927 181 E CA 0.646 56.924 56.400 -0.204 0.000 1.406 181 E CB -0.100 29.423 29.700 -0.296 0.000 1.385 181 E HN 0.184 nan 8.360 nan 0.000 0.748 182 A N 2.360 124.987 122.820 -0.323 0.000 1.927 182 A HA -0.131 4.049 4.320 -0.234 0.000 0.220 182 A C 2.511 179.662 177.584 -0.723 0.000 1.185 182 A CA 2.869 54.546 52.037 -0.601 0.000 0.639 182 A CB -0.839 17.845 19.000 -0.527 0.000 0.820 182 A HN 0.372 nan 8.150 nan 0.000 0.451 183 A N -0.773 121.815 122.820 -0.386 0.000 1.908 183 A HA 0.087 4.266 4.320 -0.234 0.000 0.218 183 A C 2.446 179.959 177.584 -0.118 0.000 1.181 183 A CA 2.120 54.032 52.037 -0.208 0.000 0.627 183 A CB -1.417 17.483 19.000 -0.167 0.000 0.818 183 A HN 0.802 nan 8.150 nan 0.000 0.445 184 G N -0.001 108.712 108.800 -0.144 0.000 2.404 184 G HA2 -0.159 3.660 3.960 -0.234 0.000 0.215 184 G HA3 -0.159 3.660 3.960 -0.234 0.000 0.215 184 G C 1.526 176.400 174.900 -0.043 0.000 1.174 184 G CA 1.067 46.117 45.100 -0.082 0.000 0.780 184 G HN 0.485 nan 8.290 nan 0.000 0.537 185 I N -0.223 120.286 120.570 -0.102 0.000 2.208 185 I HA -0.210 3.820 4.170 -0.234 0.000 0.245 185 I C 2.474 178.699 176.117 0.180 0.000 1.097 185 I CA 0.960 62.256 61.300 -0.007 0.000 1.363 185 I CB -0.346 37.609 38.000 -0.075 0.000 1.051 185 I HN 0.087 nan 8.210 nan 0.000 0.413 186 Y N 1.206 121.526 120.300 0.033 0.000 2.242 186 Y HA -0.090 4.323 4.550 -0.229 0.000 0.291 186 Y C 2.663 178.628 175.900 0.108 0.000 1.137 186 Y CA 0.775 58.916 58.100 0.067 0.000 1.181 186 Y CB -1.651 36.843 38.460 0.057 0.000 0.989 186 Y HN 0.127 nan 8.280 nan 0.000 0.527 187 G N -0.329 108.612 108.800 0.235 0.000 2.421 187 G HA2 -0.196 3.623 3.960 -0.234 0.000 0.216 187 G HA3 -0.196 3.623 3.960 -0.234 0.000 0.216 187 G C 1.928 176.846 174.900 0.031 0.000 1.171 187 G CA 1.388 46.539 45.100 0.084 0.000 0.775 187 G HN 0.280 nan 8.290 nan 0.000 0.543 188 V N 1.657 121.626 119.914 0.091 0.000 2.332 188 V HA -0.161 3.818 4.120 -0.234 0.000 0.248 188 V C 3.349 179.567 176.094 0.206 0.000 1.055 188 V CA 2.071 64.472 62.300 0.169 0.000 1.038 188 V CB -0.917 31.022 31.823 0.193 0.000 0.651 188 V HN 0.488 nan 8.190 nan 0.000 0.450 189 A N 0.006 122.936 122.820 0.183 0.000 1.908 189 A HA -0.164 4.015 4.320 -0.234 0.000 0.218 189 A C 2.421 180.076 177.584 0.119 0.000 1.181 189 A CA 2.272 54.409 52.037 0.167 0.000 0.627 189 A CB -0.817 18.278 19.000 0.157 0.000 0.818 189 A HN 0.591 nan 8.150 nan 0.000 0.445 190 A N -0.618 122.264 122.820 0.103 0.000 1.930 190 A HA -0.154 4.026 4.320 -0.234 0.000 0.217 190 A C 2.030 179.584 177.584 -0.050 0.000 1.175 190 A CA 1.752 53.835 52.037 0.077 0.000 0.627 190 A CB -0.477 18.650 19.000 0.212 0.000 0.815 190 A HN 0.683 nan 8.150 nan 0.000 0.443 191 E N -1.539 118.558 120.200 -0.172 0.000 2.152 191 E HA -0.115 4.095 4.350 -0.234 0.000 0.192 191 E C 0.599 176.817 176.600 -0.636 0.000 0.983 191 E CA 0.969 57.096 56.400 -0.456 0.000 0.818 191 E CB -0.071 29.236 29.700 -0.655 0.000 0.758 191 E HN 0.618 nan 8.360 nan 0.000 0.467 192 F N -0.614 119.343 119.950 0.012 0.000 2.653 192 F HA 0.360 4.746 4.527 -0.234 0.000 0.304 192 F C 1.030 176.843 175.800 0.023 0.000 1.092 192 F CA 0.326 58.335 58.000 0.015 0.000 1.279 192 F CB 1.270 40.277 39.000 0.012 0.000 1.044 192 F HN 0.076 nan 8.300 nan 0.000 0.564 193 G N 1.257 110.125 108.800 0.114 0.000 2.272 193 G HA2 -0.009 3.810 3.960 -0.234 0.000 0.280 193 G HA3 -0.009 3.810 3.960 -0.234 0.000 0.280 193 G C 0.083 175.043 174.900 0.100 0.000 1.067 193 G CA 0.114 45.269 45.100 0.092 0.000 0.902 193 G HN 0.702 nan 8.290 nan 0.000 0.500 194 A N -0.740 122.147 122.820 0.112 0.000 2.344 194 A HA 0.947 5.126 4.320 -0.234 0.000 0.307 194 A C 0.137 177.767 177.584 0.077 0.000 1.151 194 A CA -0.687 51.407 52.037 0.096 0.000 0.842 194 A CB 1.229 20.297 19.000 0.112 0.000 1.350 194 A HN 0.413 nan 8.150 nan 0.000 0.459 195 K N -0.314 120.125 120.400 0.064 0.000 2.207 195 K HA 0.727 4.907 4.320 -0.234 0.000 0.255 195 K C -0.570 176.065 176.600 0.058 0.000 0.941 195 K CA -0.313 56.000 56.287 0.043 0.000 0.825 195 K CB 2.200 34.717 32.500 0.028 0.000 1.119 195 K HN 0.892 nan 8.250 nan 0.000 0.430 196 A N 1.962 124.810 122.820 0.047 0.000 2.593 196 A HA 0.860 5.039 4.320 -0.234 0.000 0.290 196 A C -1.986 175.661 177.584 0.104 0.000 1.126 196 A CA -0.684 51.424 52.037 0.120 0.000 0.695 196 A CB 1.556 20.703 19.000 0.245 0.000 1.290 196 A HN 0.570 nan 8.150 nan 0.000 0.414 197 L N -0.116 121.245 121.223 0.231 0.000 2.612 197 L HA 0.777 4.976 4.340 -0.234 0.000 0.256 197 L C -0.774 176.251 176.870 0.259 0.000 0.949 197 L CA 0.415 55.395 54.840 0.232 0.000 0.867 197 L CB 2.329 44.437 42.059 0.081 0.000 1.417 197 L HN 1.203 nan 8.230 nan 0.000 0.414 198 T N 2.041 116.758 114.554 0.270 0.000 2.840 198 T HA 0.769 4.978 4.350 -0.234 0.000 0.287 198 T C -0.475 174.287 174.700 0.104 0.000 0.991 198 T CA -0.367 61.815 62.100 0.138 0.000 0.964 198 T CB 0.811 69.698 68.868 0.032 0.000 0.954 198 T HN 0.560 nan 8.240 nan 0.000 0.438 199 I N 2.598 123.211 120.570 0.072 0.000 2.433 199 I HA 0.585 4.614 4.170 -0.234 0.000 0.292 199 I C -0.236 175.915 176.117 0.058 0.000 1.001 199 I CA -0.771 60.560 61.300 0.053 0.000 1.119 199 I CB 1.611 39.625 38.000 0.024 0.000 1.289 199 I HN 0.716 nan 8.210 nan 0.000 0.438 200 C N 3.047 122.381 119.300 0.055 0.000 2.971 200 C HA 0.703 5.022 4.460 -0.234 0.000 0.310 200 C C 0.033 175.056 174.990 0.055 0.000 1.285 200 C CA -0.457 58.598 59.018 0.062 0.000 1.593 200 C CB 2.289 30.062 27.740 0.055 0.000 2.076 200 C HN 0.683 nan 8.230 nan 0.000 0.472 201 T N 1.277 115.869 114.554 0.063 0.000 2.824 201 T HA 0.386 4.596 4.350 -0.234 0.000 0.282 201 T C -0.399 174.326 174.700 0.041 0.000 0.993 201 T CA -0.323 61.811 62.100 0.056 0.000 0.967 201 T CB 1.281 70.195 68.868 0.078 0.000 0.960 201 T HN 0.449 nan 8.240 nan 0.000 0.441 202 V N 3.958 123.890 119.914 0.029 0.000 2.409 202 V HA 0.027 4.007 4.120 -0.234 0.000 0.270 202 V C 1.244 177.350 176.094 0.019 0.000 1.019 202 V CA 0.422 62.729 62.300 0.012 0.000 1.066 202 V CB 0.088 31.916 31.823 0.008 0.000 1.021 202 V HN 1.064 nan 8.190 nan 0.000 0.476 203 S N 2.780 118.487 115.700 0.013 0.000 2.478 203 S HA 0.061 4.391 4.470 -0.234 0.000 0.222 203 S C 0.508 175.116 174.600 0.013 0.000 1.008 203 S CA 0.326 58.535 58.200 0.015 0.000 0.928 203 S CB -0.104 63.105 63.200 0.014 0.000 0.781 203 S HN 1.009 nan 8.310 nan 0.000 0.518 204 D N -0.756 119.644 120.400 -0.000 0.000 2.648 204 D HA 0.075 4.574 4.640 -0.234 0.000 0.244 204 D C -1.633 174.653 176.300 -0.022 0.000 1.244 204 D CA -0.556 53.448 54.000 0.006 0.000 0.772 204 D CB 0.828 41.629 40.800 0.002 0.000 1.379 204 D HN 0.010 nan 8.370 nan 0.000 0.428 205 H N 1.139 120.156 119.070 -0.087 0.000 2.541 205 H HA 0.313 4.729 4.556 -0.233 0.000 0.316 205 H C 1.053 176.273 175.328 -0.181 0.000 1.043 205 H CA -0.400 55.566 56.048 -0.136 0.000 1.232 205 H CB 1.478 31.159 29.762 -0.135 0.000 1.406 205 H HN 0.392 nan 8.280 nan 0.000 0.469 206 I N 3.089 123.481 120.570 -0.296 0.000 2.226 206 I HA -0.283 3.747 4.170 -0.234 0.000 0.245 206 I C 2.393 178.347 176.117 -0.271 0.000 1.100 206 I CA 0.791 61.896 61.300 -0.324 0.000 1.374 206 I CB -0.012 37.586 38.000 -0.670 0.000 1.057 206 I HN 0.484 nan 8.210 nan 0.000 0.413 207 R N 0.943 121.308 120.500 -0.224 0.000 2.124 207 R HA -0.060 4.140 4.340 -0.234 0.000 0.215 207 R C 1.248 177.226 176.300 -0.537 0.000 1.145 207 R CA 1.687 57.649 56.100 -0.229 0.000 0.898 207 R CB -1.567 28.729 30.300 -0.008 0.000 0.790 207 R HN 0.339 nan 8.270 nan 0.000 0.458 208 T N 1.886 116.291 114.554 -0.248 0.000 3.162 208 T HA 0.055 4.265 4.350 -0.234 0.000 0.264 208 T C 0.234 174.783 174.700 -0.253 0.000 0.959 208 T CA -0.351 61.548 62.100 -0.336 0.000 1.118 208 T CB -0.674 68.012 68.868 -0.304 0.000 0.979 208 T HN 0.198 nan 8.240 nan 0.000 0.679 209 H N 2.882 121.949 119.070 -0.006 0.000 4.097 209 H HA 0.079 4.494 4.556 -0.235 0.000 0.198 209 H C 0.128 175.453 175.328 -0.006 0.000 1.028 209 H CA 0.481 56.521 56.048 -0.013 0.000 1.425 209 H CB -0.464 29.283 29.762 -0.024 0.000 1.642 209 H HN 0.728 nan 8.280 nan 0.000 0.711 210 E N 2.626 122.864 120.200 0.064 0.000 2.241 210 E HA 0.232 4.442 4.350 -0.234 0.000 0.263 210 E C -0.517 176.109 176.600 0.043 0.000 0.882 210 E CA -0.747 55.677 56.400 0.040 0.000 0.769 210 E CB 1.773 31.473 29.700 0.001 0.000 1.185 210 E HN 0.409 nan 8.360 nan 0.000 0.415 211 Q N 0.772 120.594 119.800 0.036 0.000 2.226 211 Q HA 0.323 4.522 4.340 -0.234 0.000 0.256 211 Q C -0.310 175.703 176.000 0.021 0.000 0.962 211 Q CA -0.397 55.423 55.803 0.029 0.000 0.887 211 Q CB 1.791 30.546 28.738 0.029 0.000 1.282 211 Q HN 0.371 nan 8.270 nan 0.000 0.449 212 T N 0.681 115.246 114.554 0.018 0.000 2.907 212 T HA 0.325 4.535 4.350 -0.234 0.000 0.298 212 T C -0.135 174.570 174.700 0.009 0.000 1.017 212 T CA -0.440 61.669 62.100 0.015 0.000 1.118 212 T CB 0.242 69.120 68.868 0.017 0.000 0.948 212 T HN 0.716 nan 8.240 nan 0.000 0.531 213 T N 2.159 116.718 114.554 0.008 0.000 2.868 213 T HA 0.497 4.707 4.350 -0.234 0.000 0.292 213 T C 1.767 176.466 174.700 -0.003 0.000 1.028 213 T CA -0.363 61.739 62.100 0.004 0.000 1.059 213 T CB 0.755 69.627 68.868 0.006 0.000 0.991 213 T HN 0.676 nan 8.240 nan 0.000 0.531 214 A N 1.511 124.326 122.820 -0.010 0.000 1.986 214 A HA 0.064 4.244 4.320 -0.234 0.000 0.220 214 A C 2.571 180.147 177.584 -0.014 0.000 1.171 214 A CA 2.062 54.086 52.037 -0.021 0.000 0.640 214 A CB -1.523 17.463 19.000 -0.024 0.000 0.811 214 A HN 1.226 nan 8.150 nan 0.000 0.451 215 A N -0.225 122.595 122.820 -0.000 0.000 1.832 215 A HA -0.157 4.022 4.320 -0.234 0.000 0.214 215 A C 1.903 179.499 177.584 0.020 0.000 1.200 215 A CA 1.501 53.544 52.037 0.010 0.000 0.610 215 A CB -0.670 18.338 19.000 0.013 0.000 0.842 215 A HN 0.592 nan 8.150 nan 0.000 0.444 216 E N -0.743 119.469 120.200 0.020 0.000 2.171 216 E HA -0.248 3.962 4.350 -0.234 0.000 0.197 216 E C 2.263 178.884 176.600 0.036 0.000 0.997 216 E CA 1.172 57.589 56.400 0.029 0.000 0.810 216 E CB -0.205 29.510 29.700 0.024 0.000 0.738 216 E HN 0.537 nan 8.360 nan 0.000 0.467 217 R N 0.607 121.118 120.500 0.019 0.000 2.083 217 R HA -0.187 4.012 4.340 -0.234 0.000 0.237 217 R C 2.423 178.748 176.300 0.042 0.000 1.137 217 R CA 1.399 57.505 56.100 0.009 0.000 0.951 217 R CB 0.091 30.366 30.300 -0.041 0.000 0.851 217 R HN 0.125 nan 8.270 nan 0.000 0.434 218 Q N -0.445 119.376 119.800 0.034 0.000 2.020 218 Q HA -0.121 4.078 4.340 -0.234 0.000 0.202 218 Q C 2.135 178.224 176.000 0.148 0.000 0.982 218 Q CA 2.180 58.031 55.803 0.079 0.000 0.838 218 Q CB -0.533 28.232 28.738 0.046 0.000 0.899 218 Q HN 0.374 nan 8.270 nan 0.000 0.423 219 T N 1.054 115.671 114.554 0.106 0.000 2.665 219 T HA -0.165 4.045 4.350 -0.234 0.000 0.268 219 T C 2.002 176.768 174.700 0.110 0.000 1.035 219 T CA 2.344 64.506 62.100 0.103 0.000 1.151 219 T CB -0.575 68.335 68.868 0.071 0.000 0.862 219 T HN 0.610 nan 8.240 nan 0.000 0.438 220 T N 0.614 115.233 114.554 0.107 0.000 2.777 220 T HA -0.083 4.127 4.350 -0.234 0.000 0.266 220 T C 1.737 176.520 174.700 0.138 0.000 1.040 220 T CA 0.832 62.993 62.100 0.102 0.000 1.141 220 T CB -0.805 68.117 68.868 0.089 0.000 0.868 220 T HN 0.236 nan 8.240 nan 0.000 0.444 221 F N 2.982 122.936 119.950 0.007 0.000 2.069 221 F HA -0.060 4.318 4.527 -0.249 0.000 0.298 221 F C 2.106 177.921 175.800 0.026 0.000 1.113 221 F CA 1.204 59.201 58.000 -0.004 0.000 1.214 221 F CB -1.015 37.960 39.000 -0.041 0.000 0.978 221 F HN 0.204 nan 8.300 nan 0.000 0.474 222 N N -0.209 118.525 118.700 0.057 0.000 2.061 222 N HA -0.230 4.369 4.740 -0.234 0.000 0.193 222 N C 1.469 176.949 175.510 -0.051 0.000 1.030 222 N CA 1.355 54.444 53.050 0.066 0.000 0.856 222 N CB -0.224 38.432 38.487 0.281 0.000 1.023 222 N HN 0.262 nan 8.380 nan 0.000 0.424 223 D N 0.930 121.330 120.400 0.000 0.000 2.104 223 D HA -0.206 4.293 4.640 -0.234 0.000 0.194 223 D C 1.893 178.136 176.300 -0.095 0.000 0.994 223 D CA 0.962 54.952 54.000 -0.017 0.000 0.830 223 D CB -0.283 40.527 40.800 0.017 0.000 0.959 223 D HN 0.315 nan 8.370 nan 0.000 0.452 224 M N 0.196 119.724 119.600 -0.120 0.000 2.086 224 M HA -0.175 4.164 4.480 -0.234 0.000 0.261 224 M C 1.724 177.861 176.300 -0.272 0.000 1.067 224 M CA 1.335 56.547 55.300 -0.146 0.000 1.116 224 M CB 0.076 32.625 32.600 -0.086 0.000 1.348 224 M HN -0.090 nan 8.290 nan 0.000 0.407 225 I N 0.585 120.869 120.570 -0.477 0.000 2.286 225 I HA -0.270 3.760 4.170 -0.234 0.000 0.248 225 I C 2.412 178.167 176.117 -0.604 0.000 1.115 225 I CA 1.330 62.239 61.300 -0.652 0.000 1.392 225 I CB -1.660 35.716 38.000 -1.040 0.000 1.065 225 I HN 0.354 nan 8.210 nan 0.000 0.418 226 K N 1.205 121.321 120.400 -0.473 0.000 2.002 226 K HA -0.104 4.076 4.320 -0.234 0.000 0.209 226 K C 2.172 178.651 176.600 -0.201 0.000 1.048 226 K CA 1.340 57.462 56.287 -0.275 0.000 0.930 226 K CB -0.530 31.934 32.500 -0.059 0.000 0.714 226 K HN 0.273 nan 8.250 nan 0.000 0.438 227 I N 0.900 121.380 120.570 -0.151 0.000 2.151 227 I HA -0.341 3.689 4.170 -0.234 0.000 0.243 227 I C 2.394 178.437 176.117 -0.124 0.000 1.080 227 I CA 1.519 62.758 61.300 -0.102 0.000 1.339 227 I CB -0.391 37.563 38.000 -0.076 0.000 1.039 227 I HN 0.126 nan 8.210 nan 0.000 0.409 228 A N 0.680 123.396 122.820 -0.173 0.000 1.933 228 A HA -0.148 4.032 4.320 -0.234 0.000 0.218 228 A C 2.281 179.750 177.584 -0.192 0.000 1.175 228 A CA 1.447 53.386 52.037 -0.163 0.000 0.628 228 A CB -0.739 18.153 19.000 -0.179 0.000 0.814 228 A HN 0.394 nan 8.150 nan 0.000 0.444 229 L N -0.836 120.201 121.223 -0.311 0.000 2.044 229 L HA -0.118 4.081 4.340 -0.234 0.000 0.205 229 L C 2.630 179.394 176.870 -0.178 0.000 1.075 229 L CA 1.108 55.702 54.840 -0.411 0.000 0.747 229 L CB -0.524 40.937 42.059 -0.997 0.000 0.903 229 L HN 0.288 nan 8.230 nan 0.000 0.435 230 E N 0.263 120.406 120.200 -0.095 0.000 2.110 230 E HA -0.178 4.032 4.350 -0.234 0.000 0.193 230 E C 2.395 178.998 176.600 0.006 0.000 0.988 230 E CA 1.631 58.050 56.400 0.032 0.000 0.804 230 E CB -0.282 29.442 29.700 0.040 0.000 0.745 230 E HN 0.555 nan 8.360 nan 0.000 0.458 231 S N 0.674 116.354 115.700 -0.034 0.000 2.370 231 S HA -0.129 4.200 4.470 -0.234 0.000 0.226 231 S C 2.313 176.899 174.600 -0.022 0.000 1.033 231 S CA 1.348 59.528 58.200 -0.033 0.000 1.011 231 S CB -0.780 62.391 63.200 -0.049 0.000 0.852 231 S HN 0.050 nan 8.310 nan 0.000 0.457 232 V N 2.599 122.499 119.914 -0.023 0.000 2.287 232 V HA -0.167 3.813 4.120 -0.234 0.000 0.248 232 V C 2.592 178.700 176.094 0.023 0.000 1.053 232 V CA 1.973 64.271 62.300 -0.003 0.000 1.027 232 V CB -0.958 30.861 31.823 -0.007 0.000 0.646 232 V HN 0.477 nan 8.190 nan 0.000 0.447 233 L N -0.835 120.417 121.223 0.049 0.000 2.046 233 L HA -0.197 4.002 4.340 -0.234 0.000 0.208 233 L C 2.443 179.333 176.870 0.034 0.000 1.077 233 L CA 1.490 56.368 54.840 0.063 0.000 0.747 233 L CB -0.648 41.473 42.059 0.103 0.000 0.896 233 L HN 0.292 nan 8.230 nan 0.000 0.432 234 L N -0.137 121.099 121.223 0.020 0.000 2.079 234 L HA -0.162 4.038 4.340 -0.234 0.000 0.210 234 L C 2.504 179.372 176.870 -0.003 0.000 1.081 234 L CA 1.355 56.198 54.840 0.004 0.000 0.752 234 L CB -0.989 41.064 42.059 -0.010 0.000 0.896 234 L HN 0.354 nan 8.230 nan 0.000 0.433 235 G N -1.326 107.471 108.800 -0.005 0.000 2.679 235 G HA2 -0.174 3.646 3.960 -0.234 0.000 0.212 235 G HA3 -0.174 3.646 3.960 -0.234 0.000 0.212 235 G C 0.903 175.807 174.900 0.006 0.000 1.137 235 G CA 0.363 45.459 45.100 -0.007 0.000 0.787 235 G HN 0.291 nan 8.290 nan 0.000 0.534 236 D N -0.017 120.392 120.400 0.015 0.000 2.346 236 D HA 0.228 4.727 4.640 -0.234 0.000 0.206 236 D C 1.970 178.279 176.300 0.016 0.000 1.001 236 D CA 0.676 54.688 54.000 0.020 0.000 0.871 236 D CB 0.201 41.018 40.800 0.028 0.000 0.943 236 D HN 0.434 nan 8.370 nan 0.000 0.518 237 K N 0.000 120.408 120.400 0.013 0.000 2.780 237 K HA 0.000 4.179 4.320 -0.234 0.000 0.191 237 K CA 0.000 56.293 56.287 0.010 0.000 0.838 237 K CB 0.000 32.505 32.500 0.008 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543