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 2g7g_1_A DATA FIRST_RESID 9 DATA SEQUENCE LDRERIAEAA LELVDRDGDF RXPDLARHLN VQVSSIYHHA KGRAAVVELV DATA SEQUENCE RHRVVREIDG SAFERLPWDE AFSEWARSYR AAFSRHPTAI RLLATETVRD DATA SEQUENCE PGSLSVYHSA AAGLRGAGFP DDHIXAVITA AENFLLGAAL DAAAPEVXIE DATA SEQUENCE ADSTTTDDAL TRALAAAPRG PERAEQAFEL GLAALLAGFH HLLQECG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.666 176.870 -0.340 0.000 1.165 9 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 9 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 10 D N 1.553 121.732 120.400 -0.368 0.000 2.758 10 D HA 0.424 5.065 4.640 0.002 0.000 0.279 10 D C 0.476 176.545 176.300 -0.385 0.000 1.111 10 D CA -0.705 53.001 54.000 -0.491 0.000 1.109 10 D CB 1.235 41.927 40.800 -0.181 0.000 1.428 10 D HN 0.276 nan 8.370 nan 0.000 0.586 11 R N -0.027 120.341 120.500 -0.219 0.000 2.081 11 R HA -0.120 4.221 4.340 0.002 0.000 0.235 11 R C 2.205 178.457 176.300 -0.081 0.000 1.131 11 R CA 1.613 57.653 56.100 -0.100 0.000 0.960 11 R CB -0.178 30.105 30.300 -0.028 0.000 0.856 11 R HN 0.615 nan 8.270 nan 0.000 0.436 12 E N 0.831 120.991 120.200 -0.067 0.000 2.085 12 E HA -0.275 4.076 4.350 0.002 0.000 0.194 12 E C 2.051 178.613 176.600 -0.063 0.000 0.994 12 E CA 1.348 57.725 56.400 -0.040 0.000 0.801 12 E CB 0.055 29.741 29.700 -0.022 0.000 0.743 12 E HN 0.074 nan 8.360 nan 0.000 0.453 13 R N 0.396 120.846 120.500 -0.084 0.000 2.115 13 R HA -0.032 4.310 4.340 0.002 0.000 0.230 13 R C 2.220 178.465 176.300 -0.092 0.000 1.111 13 R CA 1.069 57.122 56.100 -0.078 0.000 0.976 13 R CB -0.217 30.038 30.300 -0.076 0.000 0.870 13 R HN 0.270 nan 8.270 nan 0.000 0.445 14 I N 0.229 120.733 120.570 -0.110 0.000 2.202 14 I HA -0.198 3.973 4.170 0.002 0.000 0.242 14 I C 2.379 178.406 176.117 -0.151 0.000 1.091 14 I CA 1.246 62.477 61.300 -0.116 0.000 1.368 14 I CB -0.453 37.495 38.000 -0.086 0.000 1.058 14 I HN 0.292 nan 8.210 nan 0.000 0.410 15 A N 0.791 123.538 122.820 -0.122 0.000 1.908 15 A HA -0.299 4.022 4.320 0.002 0.000 0.218 15 A C 2.187 179.669 177.584 -0.169 0.000 1.181 15 A CA 2.295 54.252 52.037 -0.133 0.000 0.627 15 A CB -0.655 18.311 19.000 -0.056 0.000 0.818 15 A HN 0.509 nan 8.150 nan 0.000 0.445 16 E N 0.595 120.713 120.200 -0.135 0.000 2.023 16 E HA -0.110 4.241 4.350 0.002 0.000 0.196 16 E C 1.951 178.444 176.600 -0.178 0.000 1.003 16 E CA 2.181 58.502 56.400 -0.132 0.000 0.809 16 E CB -0.672 28.979 29.700 -0.081 0.000 0.755 16 E HN 0.438 nan 8.360 nan 0.000 0.449 17 A N 0.790 123.486 122.820 -0.205 0.000 1.930 17 A HA 0.055 4.376 4.320 0.002 0.000 0.217 17 A C 2.471 179.800 177.584 -0.425 0.000 1.175 17 A CA 2.118 53.937 52.037 -0.364 0.000 0.627 17 A CB -1.052 17.772 19.000 -0.294 0.000 0.815 17 A HN 0.456 nan 8.150 nan 0.000 0.443 18 A N -0.458 122.133 122.820 -0.381 0.000 1.873 18 A HA -0.023 4.298 4.320 0.002 0.000 0.215 18 A C 2.098 179.455 177.584 -0.378 0.000 1.186 18 A CA 1.700 53.426 52.037 -0.519 0.000 0.616 18 A CB -0.613 17.946 19.000 -0.735 0.000 0.823 18 A HN 0.664 nan 8.150 nan 0.000 0.442 19 L N 0.161 121.205 121.223 -0.299 0.000 2.083 19 L HA -0.122 4.219 4.340 0.002 0.000 0.209 19 L C 2.163 178.941 176.870 -0.153 0.000 1.083 19 L CA 2.570 57.269 54.840 -0.234 0.000 0.752 19 L CB -0.722 41.159 42.059 -0.295 0.000 0.899 19 L HN 0.608 nan 8.230 nan 0.000 0.433 20 E N -0.669 119.434 120.200 -0.160 0.000 2.058 20 E HA -0.238 4.113 4.350 0.002 0.000 0.194 20 E C 2.224 178.778 176.600 -0.077 0.000 0.997 20 E CA 1.677 58.016 56.400 -0.102 0.000 0.801 20 E CB -0.207 29.405 29.700 -0.146 0.000 0.746 20 E HN 0.582 nan 8.360 nan 0.000 0.450 21 L N -0.080 121.065 121.223 -0.129 0.000 2.056 21 L HA -0.162 4.179 4.340 0.002 0.000 0.207 21 L C 2.491 179.384 176.870 0.037 0.000 1.078 21 L CA 0.658 55.481 54.840 -0.028 0.000 0.749 21 L CB -0.303 41.754 42.059 -0.004 0.000 0.901 21 L HN 0.117 nan 8.230 nan 0.000 0.433 22 V N -0.288 119.645 119.914 0.032 0.000 2.407 22 V HA -0.298 3.823 4.120 0.002 0.000 0.248 22 V C 2.124 178.253 176.094 0.058 0.000 1.055 22 V CA 1.808 64.155 62.300 0.078 0.000 1.049 22 V CB -0.527 31.341 31.823 0.075 0.000 0.662 22 V HN 0.434 nan 8.190 nan 0.000 0.455 23 D N -0.419 120.007 120.400 0.042 0.000 2.123 23 D HA -0.180 4.461 4.640 0.002 0.000 0.196 23 D C 2.339 178.670 176.300 0.052 0.000 0.992 23 D CA 1.357 55.398 54.000 0.069 0.000 0.833 23 D CB -0.171 40.683 40.800 0.089 0.000 0.954 23 D HN 0.341 nan 8.370 nan 0.000 0.455 24 R N 0.092 120.619 120.500 0.044 0.000 2.062 24 R HA -0.070 4.272 4.340 0.002 0.000 0.226 24 R C 0.678 177.004 176.300 0.043 0.000 1.125 24 R CA 1.198 57.323 56.100 0.041 0.000 0.966 24 R CB 0.331 30.657 30.300 0.044 0.000 0.861 24 R HN 0.037 nan 8.270 nan 0.000 0.433 25 D N -2.378 118.053 120.400 0.051 0.000 2.449 25 D HA 0.174 4.815 4.640 0.002 0.000 0.210 25 D C 0.911 177.242 176.300 0.050 0.000 1.094 25 D CA 0.860 54.889 54.000 0.049 0.000 0.846 25 D CB 1.340 42.172 40.800 0.053 0.000 1.003 25 D HN 0.460 nan 8.370 nan 0.000 0.504 26 G N 0.983 109.820 108.800 0.062 0.000 2.199 26 G HA2 -0.226 3.736 3.960 0.002 0.000 0.254 26 G HA3 -0.226 3.736 3.960 0.002 0.000 0.254 26 G C 0.143 175.089 174.900 0.077 0.000 0.982 26 G CA 0.521 45.659 45.100 0.064 0.000 0.632 26 G HN 0.405 nan 8.290 nan 0.000 0.529 27 D N -1.217 119.238 120.400 0.092 0.000 2.713 27 D HA 0.651 5.292 4.640 0.002 0.000 0.306 27 D C -0.926 175.478 176.300 0.173 0.000 1.299 27 D CA 0.005 54.064 54.000 0.098 0.000 0.823 27 D CB 1.237 42.029 40.800 -0.013 0.000 1.353 27 D HN 0.582 nan 8.370 nan 0.000 0.447 28 F N -0.917 119.033 119.950 0.001 0.000 2.626 28 F HA 0.756 5.283 4.527 0.000 0.000 0.311 28 F C -0.407 175.397 175.800 0.006 0.000 1.088 28 F CA -0.858 57.139 58.000 -0.003 0.000 0.949 28 F CB 1.327 40.316 39.000 -0.019 0.000 1.322 28 F HN 0.109 nan 8.300 nan 0.000 0.461 32 D N 0.668 121.108 120.400 0.067 0.000 2.117 32 D HA -0.071 4.570 4.640 0.002 0.000 0.198 32 D C 1.847 178.212 176.300 0.109 0.000 0.982 32 D CA 1.115 55.166 54.000 0.085 0.000 0.828 32 D CB 0.270 41.125 40.800 0.092 0.000 0.967 32 D HN 0.094 nan 8.370 nan 0.000 0.464 33 L N 1.431 122.727 121.223 0.122 0.000 2.046 33 L HA -0.115 4.226 4.340 0.002 0.000 0.208 33 L C 2.221 179.130 176.870 0.066 0.000 1.077 33 L CA 1.858 56.745 54.840 0.079 0.000 0.747 33 L CB -0.792 41.316 42.059 0.083 0.000 0.896 33 L HN -0.069 nan 8.230 nan 0.000 0.432 34 A N -0.407 122.440 122.820 0.045 0.000 1.902 34 A HA -0.253 4.068 4.320 0.002 0.000 0.217 34 A C 2.542 180.148 177.584 0.038 0.000 1.181 34 A CA 1.818 53.866 52.037 0.018 0.000 0.623 34 A CB -0.679 18.307 19.000 -0.023 0.000 0.818 34 A HN 0.519 nan 8.150 nan 0.000 0.443 35 R N -1.431 119.098 120.500 0.048 0.000 2.080 35 R HA -0.246 4.095 4.340 0.002 0.000 0.236 35 R C 2.166 178.501 176.300 0.058 0.000 1.137 35 R CA 2.111 58.237 56.100 0.043 0.000 0.943 35 R CB -0.541 29.784 30.300 0.041 0.000 0.846 35 R HN 0.783 nan 8.270 nan 0.000 0.431 36 H N -0.217 118.852 119.070 -0.002 0.000 2.353 36 H HA -0.110 4.447 4.556 0.001 0.000 0.298 36 H C 1.583 176.902 175.328 -0.015 0.000 1.103 36 H CA 1.997 58.040 56.048 -0.008 0.000 1.293 36 H CB 0.012 29.769 29.762 -0.009 0.000 1.372 36 H HN 0.180 nan 8.280 nan 0.000 0.501 37 L N 0.216 121.528 121.223 0.147 0.000 2.591 37 L HA -0.002 4.339 4.340 0.002 0.000 0.228 37 L C 0.649 177.537 176.870 0.030 0.000 1.133 37 L CA 0.217 55.107 54.840 0.083 0.000 0.880 37 L CB -0.110 41.981 42.059 0.054 0.000 1.033 37 L HN 0.442 nan 8.230 nan 0.000 0.450 38 N N 0.557 119.266 118.700 0.015 0.000 2.714 38 N HA -0.180 4.561 4.740 0.002 0.000 0.252 38 N C -0.668 174.847 175.510 0.008 0.000 1.014 38 N CA 0.950 54.001 53.050 0.002 0.000 0.735 38 N CB -0.798 37.683 38.487 -0.009 0.000 0.924 38 N HN 0.274 nan 8.380 nan 0.000 0.540 39 V N -3.638 116.282 119.914 0.010 0.000 3.156 39 V HA 0.615 4.736 4.120 0.002 0.000 0.310 39 V C 0.358 176.447 176.094 -0.009 0.000 1.234 39 V CA -1.117 61.188 62.300 0.008 0.000 1.065 39 V CB 1.677 33.511 31.823 0.019 0.000 1.088 39 V HN 0.170 nan 8.190 nan 0.000 0.451 40 Q N -0.196 119.593 119.800 -0.018 0.000 2.382 40 Q HA 0.439 4.780 4.340 0.002 0.000 0.229 40 Q C 0.951 176.889 176.000 -0.104 0.000 1.006 40 Q CA -0.281 55.492 55.803 -0.050 0.000 0.916 40 Q CB 1.768 30.481 28.738 -0.042 0.000 1.235 40 Q HN 0.597 nan 8.270 nan 0.000 0.512 41 V N 0.894 120.703 119.914 -0.175 0.000 2.343 41 V HA -0.273 3.849 4.120 0.002 0.000 0.247 41 V C 2.181 177.972 176.094 -0.504 0.000 1.051 41 V CA 2.012 64.099 62.300 -0.355 0.000 1.036 41 V CB -0.493 31.077 31.823 -0.422 0.000 0.654 41 V HN 0.864 nan 8.190 nan 0.000 0.451 42 S N -0.137 115.356 115.700 -0.345 0.000 2.393 42 S HA -0.316 4.155 4.470 0.002 0.000 0.234 42 S C 2.266 176.709 174.600 -0.262 0.000 1.064 42 S CA 2.397 60.433 58.200 -0.273 0.000 1.088 42 S CB -0.351 62.773 63.200 -0.126 0.000 0.939 42 S HN 0.658 nan 8.310 nan 0.000 0.448 43 S N 0.610 116.255 115.700 -0.092 0.000 2.383 43 S HA 0.059 4.531 4.470 0.002 0.000 0.227 43 S C 1.735 176.406 174.600 0.118 0.000 1.026 43 S CA 1.136 59.383 58.200 0.078 0.000 0.981 43 S CB -0.332 62.929 63.200 0.102 0.000 0.818 43 S HN 0.499 nan 8.310 nan 0.000 0.472 44 I N 0.347 120.927 120.570 0.016 0.000 2.179 44 I HA -0.204 3.967 4.170 0.002 0.000 0.242 44 I C 1.909 178.138 176.117 0.185 0.000 1.088 44 I CA 1.269 62.621 61.300 0.086 0.000 1.357 44 I CB -0.514 37.482 38.000 -0.007 0.000 1.051 44 I HN 0.273 nan 8.210 nan 0.000 0.409 45 Y N 0.722 120.996 120.300 -0.043 0.000 2.403 45 Y HA -0.220 4.332 4.550 0.003 0.000 0.291 45 Y C 2.531 178.376 175.900 -0.091 0.000 1.143 45 Y CA 0.960 59.009 58.100 -0.086 0.000 1.257 45 Y CB -1.506 36.864 38.460 -0.149 0.000 0.984 45 Y HN 0.366 nan 8.280 nan 0.000 0.550 46 H N -2.388 116.748 119.070 0.110 0.000 2.495 46 H HA -0.054 4.504 4.556 0.002 0.000 0.287 46 H C 1.538 176.732 175.328 -0.224 0.000 1.033 46 H CA 1.057 57.056 56.048 -0.082 0.000 1.307 46 H CB 0.224 29.880 29.762 -0.177 0.000 1.401 46 H HN 0.371 nan 8.280 nan 0.000 0.555 47 H N -1.039 118.132 119.070 0.169 0.000 2.729 47 H HA 0.507 5.064 4.556 0.001 0.000 0.263 47 H C 0.186 175.560 175.328 0.076 0.000 0.961 47 H CA 0.745 56.853 56.048 0.100 0.000 1.217 47 H CB 1.107 30.912 29.762 0.071 0.000 1.447 47 H HN 0.219 nan 8.280 nan 0.000 0.496 48 A N 1.526 124.467 122.820 0.201 0.000 2.550 48 A HA 0.248 4.569 4.320 0.002 0.000 0.282 48 A C -0.668 176.997 177.584 0.135 0.000 1.071 48 A CA -0.752 51.370 52.037 0.143 0.000 0.838 48 A CB 1.031 20.113 19.000 0.137 0.000 1.361 48 A HN 0.001 nan 8.150 nan 0.000 0.408 49 K N 2.067 122.488 120.400 0.034 0.000 2.228 49 K HA 0.457 4.779 4.320 0.002 0.000 0.284 49 K C 0.670 177.163 176.600 -0.178 0.000 1.088 49 K CA 0.920 57.139 56.287 -0.113 0.000 0.941 49 K CB 0.434 32.857 32.500 -0.127 0.000 1.158 49 K HN 1.709 nan 8.250 nan 0.000 0.438 50 G N 1.649 110.290 108.800 -0.265 0.000 2.712 50 G HA2 -0.261 3.700 3.960 0.002 0.000 0.683 50 G HA3 -0.261 3.700 3.960 0.002 0.000 0.683 50 G C 0.452 175.427 174.900 0.124 0.000 1.320 50 G CA -0.216 44.788 45.100 -0.160 0.000 0.847 50 G HN 0.650 nan 8.290 nan 0.000 0.553 51 R N 0.216 120.803 120.500 0.145 0.000 2.103 51 R HA -0.028 4.313 4.340 0.002 0.000 0.242 51 R C 3.082 179.491 176.300 0.183 0.000 1.142 51 R CA 2.823 59.038 56.100 0.191 0.000 0.960 51 R CB -0.625 29.713 30.300 0.063 0.000 0.858 51 R HN 1.258 nan 8.270 nan 0.000 0.439 52 A N 0.656 123.532 122.820 0.093 0.000 1.908 52 A HA -0.140 4.181 4.320 0.002 0.000 0.218 52 A C 2.374 180.016 177.584 0.095 0.000 1.181 52 A CA 1.817 53.903 52.037 0.082 0.000 0.627 52 A CB -0.825 18.198 19.000 0.038 0.000 0.818 52 A HN 0.572 nan 8.150 nan 0.000 0.445 53 A N -0.667 122.202 122.820 0.081 0.000 1.902 53 A HA 0.003 4.324 4.320 0.002 0.000 0.217 53 A C 2.222 179.861 177.584 0.092 0.000 1.181 53 A CA 1.814 53.895 52.037 0.074 0.000 0.623 53 A CB -0.884 18.150 19.000 0.058 0.000 0.818 53 A HN 0.413 nan 8.150 nan 0.000 0.443 54 V N -0.351 119.647 119.914 0.139 0.000 2.427 54 V HA -0.203 3.918 4.120 0.002 0.000 0.248 54 V C 2.557 178.697 176.094 0.077 0.000 1.051 54 V CA 1.793 64.148 62.300 0.092 0.000 1.048 54 V CB -0.716 31.187 31.823 0.134 0.000 0.666 54 V HN 0.368 nan 8.190 nan 0.000 0.456 55 V N -0.076 119.974 119.914 0.227 0.000 2.332 55 V HA -0.226 3.895 4.120 0.002 0.000 0.248 55 V C 2.609 178.769 176.094 0.110 0.000 1.055 55 V CA 1.877 64.302 62.300 0.208 0.000 1.038 55 V CB -0.645 31.316 31.823 0.229 0.000 0.651 55 V HN 0.540 nan 8.190 nan 0.000 0.450 56 E N -0.002 120.257 120.200 0.098 0.000 2.150 56 E HA -0.127 4.224 4.350 0.002 0.000 0.193 56 E C 2.178 178.824 176.600 0.076 0.000 0.985 56 E CA 0.947 57.398 56.400 0.086 0.000 0.814 56 E CB -0.314 29.432 29.700 0.077 0.000 0.752 56 E HN 0.533 nan 8.360 nan 0.000 0.466 57 L N 0.156 121.405 121.223 0.044 0.000 2.093 57 L HA -0.138 4.203 4.340 0.002 0.000 0.208 57 L C 2.470 179.345 176.870 0.009 0.000 1.085 57 L CA 0.602 55.461 54.840 0.032 0.000 0.755 57 L CB -0.425 41.625 42.059 -0.014 0.000 0.904 57 L HN -0.011 nan 8.230 nan 0.000 0.435 58 V N -0.088 119.795 119.914 -0.052 0.000 2.287 58 V HA -0.330 3.792 4.120 0.002 0.000 0.248 58 V C 2.688 178.729 176.094 -0.089 0.000 1.053 58 V CA 1.976 64.212 62.300 -0.108 0.000 1.027 58 V CB -0.674 31.083 31.823 -0.110 0.000 0.646 58 V HN 0.461 nan 8.190 nan 0.000 0.447 59 R N -0.536 119.960 120.500 -0.007 0.000 2.083 59 R HA -0.275 4.066 4.340 0.002 0.000 0.237 59 R C 2.428 178.705 176.300 -0.038 0.000 1.137 59 R CA 2.460 58.563 56.100 0.005 0.000 0.951 59 R CB -0.535 29.822 30.300 0.095 0.000 0.851 59 R HN 0.748 nan 8.270 nan 0.000 0.434 60 H N 0.222 119.258 119.070 -0.057 0.000 2.319 60 H HA -0.159 4.398 4.556 0.002 0.000 0.297 60 H C 2.187 177.450 175.328 -0.108 0.000 1.097 60 H CA 2.465 58.477 56.048 -0.060 0.000 1.285 60 H CB -0.155 29.585 29.762 -0.036 0.000 1.368 60 H HN 0.140 nan 8.280 nan 0.000 0.495 61 R N -0.265 120.067 120.500 -0.281 0.000 2.120 61 R HA -0.079 4.262 4.340 0.002 0.000 0.234 61 R C 2.107 178.182 176.300 -0.374 0.000 1.123 61 R CA 1.331 57.225 56.100 -0.343 0.000 0.975 61 R CB -0.106 30.062 30.300 -0.220 0.000 0.866 61 R HN 0.305 nan 8.270 nan 0.000 0.446 62 V N 0.309 119.985 119.914 -0.396 0.000 2.379 62 V HA -0.150 3.971 4.120 0.002 0.000 0.245 62 V C 1.939 177.735 176.094 -0.496 0.000 1.044 62 V CA 1.643 63.651 62.300 -0.487 0.000 1.036 62 V CB 0.336 31.796 31.823 -0.607 0.000 0.664 62 V HN 0.438 nan 8.190 nan 0.000 0.453 63 V N -1.933 117.723 119.914 -0.431 0.000 3.514 63 V HA 0.213 4.334 4.120 0.002 0.000 0.301 63 V C 2.064 178.015 176.094 -0.238 0.000 1.346 63 V CA 0.569 62.657 62.300 -0.352 0.000 1.156 63 V CB -0.732 30.963 31.823 -0.213 0.000 1.029 63 V HN 0.331 nan 8.190 nan 0.000 0.428 64 R N 1.985 122.306 120.500 -0.299 0.000 2.113 64 R HA -0.253 4.088 4.340 0.002 0.000 0.244 64 R C 2.338 178.559 176.300 -0.133 0.000 1.142 64 R CA 2.516 58.463 56.100 -0.256 0.000 0.953 64 R CB -0.316 29.802 30.300 -0.303 0.000 0.860 64 R HN 0.868 nan 8.270 nan 0.000 0.438 65 E N 0.192 120.312 120.200 -0.134 0.000 2.409 65 E HA -0.107 4.244 4.350 0.002 0.000 0.198 65 E C -0.141 176.434 176.600 -0.043 0.000 1.024 65 E CA 0.423 56.773 56.400 -0.083 0.000 0.861 65 E CB -0.037 29.605 29.700 -0.097 0.000 0.788 65 E HN 0.361 nan 8.360 nan 0.000 0.521 66 I N 2.608 123.155 120.570 -0.038 0.000 2.379 66 I HA 0.060 4.231 4.170 0.002 0.000 0.290 66 I C -0.215 175.974 176.117 0.120 0.000 1.063 66 I CA -0.370 60.958 61.300 0.047 0.000 1.351 66 I CB 0.504 38.546 38.000 0.069 0.000 1.410 66 I HN 0.009 nan 8.210 nan 0.000 0.505 67 D N 5.291 125.781 120.400 0.150 0.000 2.317 67 D HA 0.262 4.903 4.640 0.002 0.000 0.234 67 D C 0.960 177.412 176.300 0.254 0.000 1.112 67 D CA -0.284 53.809 54.000 0.154 0.000 0.840 67 D CB 1.835 42.693 40.800 0.097 0.000 1.078 67 D HN 0.638 nan 8.370 nan 0.000 0.486 68 G N 1.654 110.599 108.800 0.241 0.000 2.623 68 G HA2 -0.149 3.812 3.960 0.002 0.000 0.214 68 G HA3 -0.149 3.812 3.960 0.002 0.000 0.214 68 G C 1.334 176.383 174.900 0.248 0.000 1.138 68 G CA 0.605 45.865 45.100 0.268 0.000 0.794 68 G HN 0.515 nan 8.290 nan 0.000 0.535 69 S N 0.701 116.491 115.700 0.150 0.000 2.547 69 S HA 0.271 4.742 4.470 0.002 0.000 0.235 69 S C 2.387 177.048 174.600 0.102 0.000 0.980 69 S CA 1.059 59.325 58.200 0.111 0.000 0.941 69 S CB -0.053 63.188 63.200 0.069 0.000 0.763 69 S HN 0.441 nan 8.310 nan 0.000 0.532 70 A N 1.165 124.033 122.820 0.080 0.000 1.972 70 A HA 0.087 4.408 4.320 0.002 0.000 0.219 70 A C 1.671 179.234 177.584 -0.035 0.000 1.169 70 A CA 1.117 53.151 52.037 -0.006 0.000 0.635 70 A CB -1.098 17.863 19.000 -0.064 0.000 0.810 70 A HN 0.565 nan 8.150 nan 0.000 0.446 71 F N 0.382 120.366 119.950 0.057 0.000 2.250 71 F HA -0.154 4.374 4.527 0.002 0.000 0.301 71 F C 2.221 178.051 175.800 0.051 0.000 1.077 71 F CA 1.738 59.774 58.000 0.060 0.000 1.348 71 F CB -0.235 38.775 39.000 0.017 0.000 1.040 71 F HN 0.351 nan 8.300 nan 0.000 0.509 72 E N -0.703 119.601 120.200 0.173 0.000 2.481 72 E HA -0.021 4.331 4.350 0.002 0.000 0.195 72 E C 1.769 178.415 176.600 0.077 0.000 1.047 72 E CA 0.282 56.745 56.400 0.106 0.000 0.867 72 E CB 0.072 29.811 29.700 0.065 0.000 0.858 72 E HN 0.422 nan 8.360 nan 0.000 0.513 73 R N -0.554 119.984 120.500 0.064 0.000 2.453 73 R HA 0.304 4.645 4.340 0.002 0.000 0.233 73 R C 0.109 176.426 176.300 0.029 0.000 0.895 73 R CA 0.067 56.190 56.100 0.038 0.000 1.028 73 R CB 0.981 31.296 30.300 0.025 0.000 1.255 73 R HN -0.030 nan 8.270 nan 0.000 0.571 74 L N 1.113 122.353 121.223 0.028 0.000 2.376 74 L HA 0.516 4.857 4.340 0.002 0.000 0.258 74 L C -2.466 174.430 176.870 0.043 0.000 1.013 74 L CA -2.548 52.296 54.840 0.007 0.000 0.822 74 L CB 2.151 44.185 42.059 -0.041 0.000 1.388 74 L HN -0.217 nan 8.230 nan 0.000 0.413 75 P HA -0.090 nan 4.420 nan 0.000 0.268 75 P C 0.509 177.846 177.300 0.061 0.000 1.208 75 P CA -0.206 62.930 63.100 0.061 0.000 0.777 75 P CB 0.272 31.953 31.700 -0.032 0.000 0.875 76 W N 3.853 125.253 121.300 0.166 0.000 2.325 76 W HA -0.208 4.453 4.660 0.002 0.000 0.299 76 W C 0.668 177.344 176.519 0.263 0.000 1.215 76 W CA 2.025 59.547 57.345 0.296 0.000 1.244 76 W CB -1.624 28.061 29.460 0.375 0.000 1.140 76 W HN 0.334 nan 8.180 nan 0.000 0.523 77 D N 0.425 120.235 120.400 -0.984 0.000 2.183 77 D HA -0.170 4.472 4.640 0.002 0.000 0.205 77 D C 1.663 177.775 176.300 -0.312 0.000 0.962 77 D CA 1.404 54.820 54.000 -0.973 0.000 0.849 77 D CB -1.025 38.945 40.800 -1.384 0.000 0.978 77 D HN 0.323 nan 8.370 nan 0.000 0.488 78 E N 0.811 120.857 120.200 -0.256 0.000 2.077 78 E HA -0.088 4.263 4.350 0.002 0.000 0.193 78 E C 2.224 178.764 176.600 -0.101 0.000 0.989 78 E CA 1.244 57.566 56.400 -0.131 0.000 0.800 78 E CB -0.148 29.483 29.700 -0.115 0.000 0.746 78 E HN 0.376 nan 8.360 nan 0.000 0.452 79 A N 0.824 123.538 122.820 -0.175 0.000 1.902 79 A HA -0.185 4.136 4.320 0.002 0.000 0.217 79 A C 1.970 179.280 177.584 -0.457 0.000 1.181 79 A CA 1.016 52.799 52.037 -0.423 0.000 0.623 79 A CB -0.749 17.794 19.000 -0.761 0.000 0.818 79 A HN 0.294 nan 8.150 nan 0.000 0.443 80 F N 0.699 120.455 119.950 -0.323 0.000 2.095 80 F HA -0.185 4.343 4.527 0.002 0.000 0.298 80 F C 2.875 178.835 175.800 0.267 0.000 1.104 80 F CA 1.925 60.037 58.000 0.187 0.000 1.232 80 F CB -0.181 39.045 39.000 0.377 0.000 0.987 80 F HN 0.275 nan 8.300 nan 0.000 0.475 81 S N -0.254 115.644 115.700 0.330 0.000 2.368 81 S HA -0.186 4.286 4.470 0.002 0.000 0.225 81 S C 2.060 176.749 174.600 0.148 0.000 1.030 81 S CA 1.492 59.823 58.200 0.220 0.000 0.999 81 S CB -0.420 62.842 63.200 0.103 0.000 0.844 81 S HN 0.403 nan 8.310 nan 0.000 0.459 82 E N 0.326 120.575 120.200 0.082 0.000 2.051 82 E HA -0.155 4.196 4.350 0.002 0.000 0.192 82 E C 1.576 178.238 176.600 0.104 0.000 0.991 82 E CA 1.246 57.686 56.400 0.066 0.000 0.799 82 E CB -0.756 28.954 29.700 0.017 0.000 0.748 82 E HN 0.851 nan 8.360 nan 0.000 0.449 83 W N 1.957 123.214 121.300 -0.071 0.000 2.335 83 W HA -0.202 4.459 4.660 0.002 0.000 0.311 83 W C 2.417 178.971 176.519 0.058 0.000 1.213 83 W CA 2.590 59.927 57.345 -0.012 0.000 1.274 83 W CB -0.538 28.906 29.460 -0.028 0.000 1.148 83 W HN 0.055 nan 8.180 nan 0.000 0.498 84 A N 0.907 123.618 122.820 -0.181 0.000 1.908 84 A HA -0.222 4.099 4.320 0.002 0.000 0.218 84 A C 2.035 179.584 177.584 -0.059 0.000 1.181 84 A CA 2.124 53.960 52.037 -0.336 0.000 0.627 84 A CB -0.849 18.197 19.000 0.076 0.000 0.818 84 A HN 0.451 nan 8.150 nan 0.000 0.445 85 R N -0.462 120.102 120.500 0.106 0.000 2.081 85 R HA -0.067 4.274 4.340 0.002 0.000 0.235 85 R C 2.543 178.825 176.300 -0.029 0.000 1.131 85 R CA 1.531 57.696 56.100 0.109 0.000 0.960 85 R CB -0.453 29.944 30.300 0.161 0.000 0.856 85 R HN 0.480 nan 8.270 nan 0.000 0.436 86 S N 0.093 115.770 115.700 -0.039 0.000 2.382 86 S HA -0.188 4.283 4.470 0.002 0.000 0.228 86 S C 1.600 176.153 174.600 -0.079 0.000 1.027 86 S CA 1.191 59.358 58.200 -0.056 0.000 0.991 86 S CB -0.296 62.890 63.200 -0.024 0.000 0.823 86 S HN 0.384 nan 8.310 nan 0.000 0.469 87 Y N 2.022 122.145 120.300 -0.296 0.000 2.163 87 Y HA -0.104 4.448 4.550 0.002 0.000 0.288 87 Y C 2.623 178.474 175.900 -0.082 0.000 1.136 87 Y CA 1.712 59.668 58.100 -0.240 0.000 1.147 87 Y CB -0.160 37.925 38.460 -0.625 0.000 0.987 87 Y HN 0.050 nan 8.280 nan 0.000 0.509 88 R N 0.384 120.925 120.500 0.069 0.000 2.094 88 R HA -0.260 4.081 4.340 0.002 0.000 0.239 88 R C 2.340 178.570 176.300 -0.118 0.000 1.137 88 R CA 1.732 57.774 56.100 -0.096 0.000 0.943 88 R CB -0.700 29.328 30.300 -0.453 0.000 0.850 88 R HN 0.462 nan 8.270 nan 0.000 0.433 89 A N 0.560 123.296 122.820 -0.141 0.000 1.877 89 A HA -0.134 4.187 4.320 0.002 0.000 0.216 89 A C 2.395 179.899 177.584 -0.133 0.000 1.186 89 A CA 1.846 53.802 52.037 -0.136 0.000 0.620 89 A CB -0.964 17.968 19.000 -0.114 0.000 0.822 89 A HN 0.587 nan 8.150 nan 0.000 0.443 90 A N -1.078 121.648 122.820 -0.157 0.000 1.873 90 A HA -0.088 4.233 4.320 0.002 0.000 0.218 90 A C 1.981 179.396 177.584 -0.282 0.000 1.193 90 A CA 1.778 53.660 52.037 -0.259 0.000 0.629 90 A CB -0.835 17.921 19.000 -0.407 0.000 0.826 90 A HN 0.492 nan 8.150 nan 0.000 0.447 91 F N 0.794 120.632 119.950 -0.188 0.000 2.325 91 F HA -0.085 4.443 4.527 0.001 0.000 0.299 91 F C 2.867 178.604 175.800 -0.105 0.000 1.090 91 F CA 1.370 59.288 58.000 -0.137 0.000 1.392 91 F CB -0.198 38.697 39.000 -0.175 0.000 1.053 91 F HN 0.345 nan 8.300 nan 0.000 0.521 92 S N 0.341 116.046 115.700 0.009 0.000 2.474 92 S HA -0.134 4.337 4.470 0.002 0.000 0.235 92 S C 1.920 176.447 174.600 -0.123 0.000 0.997 92 S CA 0.587 58.751 58.200 -0.061 0.000 0.949 92 S CB -0.455 62.680 63.200 -0.109 0.000 0.766 92 S HN 0.396 nan 8.310 nan 0.000 0.517 93 R N -0.010 120.375 120.500 -0.191 0.000 2.193 93 R HA 0.103 4.444 4.340 0.002 0.000 0.213 93 R C 0.123 176.048 176.300 -0.625 0.000 1.055 93 R CA 0.986 56.849 56.100 -0.396 0.000 0.995 93 R CB -0.148 29.866 30.300 -0.477 0.000 0.893 93 R HN 0.625 nan 8.270 nan 0.000 0.459 94 H N -0.388 118.637 119.070 -0.076 0.000 2.439 94 H HA 0.160 4.717 4.556 0.001 0.000 0.230 94 H C -1.884 173.450 175.328 0.010 0.000 1.420 94 H CA -1.569 54.449 56.048 -0.050 0.000 1.305 94 H CB 0.962 30.668 29.762 -0.093 0.000 1.667 94 H HN 0.009 nan 8.280 nan 0.000 0.515 95 P HA -0.126 nan 4.420 nan 0.000 0.222 95 P C 1.037 178.384 177.300 0.078 0.000 1.147 95 P CA 1.144 64.284 63.100 0.066 0.000 0.790 95 P CB 0.346 32.055 31.700 0.015 0.000 0.780 96 T N -0.709 113.892 114.554 0.078 0.000 3.085 96 T HA 0.144 4.495 4.350 0.002 0.000 0.263 96 T C 1.794 176.548 174.700 0.090 0.000 1.127 96 T CA 0.921 63.064 62.100 0.071 0.000 1.103 96 T CB -0.285 68.618 68.868 0.058 0.000 0.921 96 T HN 0.099 nan 8.240 nan 0.000 0.510 97 A N 0.550 123.442 122.820 0.120 0.000 2.218 97 A HA 0.333 4.654 4.320 0.002 0.000 0.209 97 A C 2.018 179.698 177.584 0.160 0.000 1.168 97 A CA 0.042 52.154 52.037 0.123 0.000 0.804 97 A CB -0.514 18.539 19.000 0.088 0.000 0.834 97 A HN 0.481 nan 8.150 nan 0.000 0.482 98 I N -0.720 119.946 120.570 0.159 0.000 2.202 98 I HA -0.238 3.933 4.170 0.002 0.000 0.242 98 I C 2.714 178.876 176.117 0.074 0.000 1.091 98 I CA 1.320 62.697 61.300 0.129 0.000 1.368 98 I CB -0.271 37.770 38.000 0.068 0.000 1.058 98 I HN 0.385 nan 8.210 nan 0.000 0.410 99 R N 1.146 121.683 120.500 0.062 0.000 2.094 99 R HA -0.252 4.090 4.340 0.002 0.000 0.239 99 R C 2.423 178.759 176.300 0.060 0.000 1.137 99 R CA 2.060 58.189 56.100 0.048 0.000 0.943 99 R CB -0.712 29.612 30.300 0.041 0.000 0.850 99 R HN 0.255 nan 8.270 nan 0.000 0.433 100 L N 1.319 122.588 121.223 0.077 0.000 2.012 100 L HA -0.159 4.182 4.340 0.002 0.000 0.210 100 L C 2.258 179.189 176.870 0.102 0.000 1.073 100 L CA 1.729 56.621 54.840 0.086 0.000 0.748 100 L CB -0.433 41.692 42.059 0.109 0.000 0.891 100 L HN 0.248 nan 8.230 nan 0.000 0.431 101 L N -0.738 120.564 121.223 0.131 0.000 2.217 101 L HA -0.030 4.311 4.340 0.002 0.000 0.211 101 L C 2.472 179.419 176.870 0.127 0.000 1.107 101 L CA 0.768 55.705 54.840 0.161 0.000 0.783 101 L CB -0.770 41.446 42.059 0.261 0.000 0.919 101 L HN 0.365 nan 8.230 nan 0.000 0.442 102 A N -0.394 122.475 122.820 0.080 0.000 2.167 102 A HA -0.067 4.254 4.320 0.002 0.000 0.214 102 A C 1.869 179.488 177.584 0.058 0.000 1.151 102 A CA 1.493 53.562 52.037 0.054 0.000 0.735 102 A CB -0.502 18.508 19.000 0.016 0.000 0.802 102 A HN 0.450 nan 8.150 nan 0.000 0.467 103 T N -3.244 111.345 114.554 0.059 0.000 3.200 103 T HA 0.310 4.662 4.350 0.002 0.000 0.284 103 T C -0.377 174.350 174.700 0.046 0.000 1.009 103 T CA -0.394 61.733 62.100 0.046 0.000 0.907 103 T CB 0.258 69.147 68.868 0.035 0.000 1.120 103 T HN 0.123 nan 8.240 nan 0.000 0.534 104 E N 1.858 122.096 120.200 0.063 0.000 2.234 104 E HA 0.356 4.707 4.350 0.002 0.000 0.266 104 E C -0.593 176.047 176.600 0.067 0.000 0.877 104 E CA -0.534 55.903 56.400 0.061 0.000 0.758 104 E CB 1.899 31.644 29.700 0.076 0.000 1.170 104 E HN 0.174 nan 8.360 nan 0.000 0.415 105 T N 1.393 115.975 114.554 0.047 0.000 2.891 105 T HA 0.035 4.386 4.350 0.002 0.000 0.296 105 T C 0.550 175.286 174.700 0.060 0.000 1.025 105 T CA 0.025 62.147 62.100 0.038 0.000 1.149 105 T CB 0.139 69.019 68.868 0.019 0.000 1.007 105 T HN 0.111 nan 8.240 nan 0.000 0.528 106 V N 6.064 126.017 119.914 0.066 0.000 2.470 106 V HA 0.198 4.319 4.120 0.002 0.000 0.276 106 V C 1.255 177.399 176.094 0.083 0.000 1.040 106 V CA 0.205 62.572 62.300 0.112 0.000 1.008 106 V CB 0.630 32.562 31.823 0.182 0.000 0.990 106 V HN 0.847 nan 8.190 nan 0.000 0.477 107 R N 1.552 122.107 120.500 0.092 0.000 2.517 107 R HA 0.146 4.487 4.340 0.002 0.000 0.265 107 R C 0.112 176.462 176.300 0.083 0.000 0.921 107 R CA -0.473 55.669 56.100 0.071 0.000 1.054 107 R CB 0.452 30.780 30.300 0.047 0.000 1.340 107 R HN 0.775 nan 8.270 nan 0.000 0.551 108 D N 2.659 123.122 120.400 0.105 0.000 2.520 108 D HA -0.014 4.627 4.640 0.002 0.000 0.243 108 D C -1.593 174.772 176.300 0.109 0.000 1.160 108 D CA -1.187 52.873 54.000 0.101 0.000 0.877 108 D CB 1.252 42.133 40.800 0.134 0.000 1.150 108 D HN -0.147 nan 8.370 nan 0.000 0.494 109 P HA -0.102 nan 4.420 nan 0.000 0.215 109 P C 1.371 178.733 177.300 0.103 0.000 1.157 109 P CA 1.592 64.736 63.100 0.074 0.000 0.874 109 P CB 0.007 31.728 31.700 0.035 0.000 0.790 110 G N -0.790 108.077 108.800 0.112 0.000 2.446 110 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 110 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 110 G C 1.682 176.670 174.900 0.146 0.000 1.168 110 G CA 1.238 46.428 45.100 0.150 0.000 0.771 110 G HN 0.210 nan 8.290 nan 0.000 0.551 111 S N 0.511 116.309 115.700 0.163 0.000 2.356 111 S HA -0.015 4.456 4.470 0.002 0.000 0.223 111 S C 2.318 177.056 174.600 0.229 0.000 1.032 111 S CA 0.914 59.214 58.200 0.167 0.000 1.005 111 S CB -0.303 63.037 63.200 0.234 0.000 0.867 111 S HN 0.312 nan 8.310 nan 0.000 0.449 112 L N 1.188 122.576 121.223 0.275 0.000 2.042 112 L HA -0.148 4.193 4.340 0.002 0.000 0.210 112 L C 2.748 179.766 176.870 0.246 0.000 1.076 112 L CA 1.293 56.315 54.840 0.304 0.000 0.749 112 L CB -0.685 41.482 42.059 0.180 0.000 0.893 112 L HN 0.348 nan 8.230 nan 0.000 0.432 113 S N -0.326 115.481 115.700 0.178 0.000 2.370 113 S HA -0.172 4.299 4.470 0.002 0.000 0.226 113 S C 1.973 176.642 174.600 0.114 0.000 1.033 113 S CA 1.539 59.832 58.200 0.155 0.000 1.011 113 S CB -0.175 63.096 63.200 0.117 0.000 0.852 113 S HN 0.202 nan 8.310 nan 0.000 0.457 114 V N 0.630 120.586 119.914 0.070 0.000 2.343 114 V HA -0.162 3.960 4.120 0.002 0.000 0.247 114 V C 2.031 178.063 176.094 -0.102 0.000 1.051 114 V CA 2.042 64.339 62.300 -0.004 0.000 1.036 114 V CB -1.004 30.823 31.823 0.007 0.000 0.654 114 V HN 0.601 nan 8.190 nan 0.000 0.451 115 Y N -0.377 119.955 120.300 0.054 0.000 2.181 115 Y HA -0.293 4.258 4.550 0.002 0.000 0.288 115 Y C 2.629 178.517 175.900 -0.020 0.000 1.146 115 Y CA 2.202 60.291 58.100 -0.018 0.000 1.164 115 Y CB -0.536 37.940 38.460 0.026 0.000 0.982 115 Y HN 0.346 nan 8.280 nan 0.000 0.515 116 H N -0.754 118.361 119.070 0.076 0.000 2.319 116 H HA -0.178 4.379 4.556 0.002 0.000 0.299 116 H C 2.228 177.522 175.328 -0.057 0.000 1.092 116 H CA 1.264 57.318 56.048 0.010 0.000 1.302 116 H CB 0.137 29.917 29.762 0.030 0.000 1.373 116 H HN 0.245 nan 8.280 nan 0.000 0.497 117 S N 0.348 115.996 115.700 -0.087 0.000 2.356 117 S HA -0.173 4.298 4.470 0.002 0.000 0.223 117 S C 2.388 176.778 174.600 -0.350 0.000 1.032 117 S CA 0.926 59.026 58.200 -0.167 0.000 1.005 117 S CB -0.374 62.810 63.200 -0.026 0.000 0.867 117 S HN 0.616 nan 8.310 nan 0.000 0.449 118 A N 1.581 124.043 122.820 -0.596 0.000 1.898 118 A HA 0.140 4.461 4.320 0.002 0.000 0.216 118 A C 2.368 179.510 177.584 -0.738 0.000 1.181 118 A CA 1.692 52.954 52.037 -1.291 0.000 0.620 118 A CB -1.144 17.159 19.000 -1.161 0.000 0.819 118 A HN 0.509 nan 8.150 nan 0.000 0.442 119 A N -0.008 122.606 122.820 -0.343 0.000 1.883 119 A HA 0.105 4.427 4.320 0.002 0.000 0.217 119 A C 2.529 180.041 177.584 -0.121 0.000 1.186 119 A CA 2.339 54.273 52.037 -0.172 0.000 0.624 119 A CB -1.116 17.864 19.000 -0.033 0.000 0.822 119 A HN 1.104 nan 8.150 nan 0.000 0.444 120 A N -0.662 122.114 122.820 -0.073 0.000 1.933 120 A HA 0.140 4.461 4.320 0.002 0.000 0.218 120 A C 2.399 179.964 177.584 -0.031 0.000 1.175 120 A CA 1.913 53.935 52.037 -0.026 0.000 0.628 120 A CB -1.338 17.637 19.000 -0.041 0.000 0.814 120 A HN 0.745 nan 8.150 nan 0.000 0.444 121 G N -0.229 108.511 108.800 -0.100 0.000 2.418 121 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 121 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 121 G C 1.535 176.500 174.900 0.109 0.000 1.158 121 G CA 1.032 46.179 45.100 0.078 0.000 0.771 121 G HN 0.435 nan 8.290 nan 0.000 0.545 122 L N -0.494 120.692 121.223 -0.062 0.000 2.156 122 L HA 0.102 4.443 4.340 0.002 0.000 0.208 122 L C 2.876 179.807 176.870 0.102 0.000 1.095 122 L CA 0.752 55.598 54.840 0.010 0.000 0.770 122 L CB -0.286 41.609 42.059 -0.274 0.000 0.914 122 L HN 0.152 nan 8.230 nan 0.000 0.439 123 R N 0.455 120.970 120.500 0.025 0.000 2.081 123 R HA -0.137 4.205 4.340 0.002 0.000 0.235 123 R C 2.269 178.585 176.300 0.027 0.000 1.131 123 R CA 1.552 57.669 56.100 0.028 0.000 0.960 123 R CB -0.539 29.770 30.300 0.014 0.000 0.856 123 R HN 0.345 nan 8.270 nan 0.000 0.436 124 G N -0.582 108.247 108.800 0.049 0.000 2.432 124 G HA2 -0.248 3.714 3.960 0.002 0.000 0.219 124 G HA3 -0.248 3.714 3.960 0.002 0.000 0.219 124 G C 1.394 176.326 174.900 0.052 0.000 1.135 124 G CA 0.693 45.829 45.100 0.060 0.000 0.767 124 G HN 0.477 nan 8.290 nan 0.000 0.550 125 A N -0.607 122.242 122.820 0.048 0.000 2.067 125 A HA 0.450 4.771 4.320 0.002 0.000 0.217 125 A C 2.041 179.483 177.584 -0.236 0.000 1.156 125 A CA 1.640 53.641 52.037 -0.060 0.000 0.683 125 A CB -0.241 18.617 19.000 -0.237 0.000 0.808 125 A HN 1.563 nan 8.150 nan 0.000 0.455 126 G N -2.663 106.016 108.800 -0.202 0.000 2.205 126 G HA2 -0.140 3.822 3.960 0.002 0.000 0.180 126 G HA3 -0.140 3.822 3.960 0.002 0.000 0.180 126 G C -0.064 174.630 174.900 -0.343 0.000 1.004 126 G CA -0.273 44.672 45.100 -0.259 0.000 0.670 126 G HN 0.235 nan 8.290 nan 0.000 0.496 127 F N 3.134 122.933 119.950 -0.251 0.000 2.538 127 F HA 0.393 4.922 4.527 0.002 0.000 0.371 127 F C -0.781 174.922 175.800 -0.162 0.000 1.087 127 F CA -1.417 56.430 58.000 -0.255 0.000 1.250 127 F CB 0.595 39.413 39.000 -0.302 0.000 1.110 127 F HN -0.062 nan 8.300 nan 0.000 0.570 128 P HA 0.052 nan 4.420 nan 0.000 0.274 128 P C -0.042 177.317 177.300 0.098 0.000 1.231 128 P CA -0.249 62.870 63.100 0.031 0.000 0.790 128 P CB 1.021 32.730 31.700 0.016 0.000 0.951 129 D N 0.952 121.388 120.400 0.059 0.000 2.149 129 D HA -0.181 4.460 4.640 0.002 0.000 0.198 129 D C 1.214 177.539 176.300 0.040 0.000 0.990 129 D CA 1.598 55.619 54.000 0.036 0.000 0.839 129 D CB -0.521 40.287 40.800 0.013 0.000 0.948 129 D HN 0.550 nan 8.370 nan 0.000 0.460 130 D N -0.991 119.451 120.400 0.071 0.000 2.378 130 D HA -0.122 4.519 4.640 0.002 0.000 0.227 130 D C 1.133 177.394 176.300 -0.064 0.000 1.012 130 D CA 0.838 54.844 54.000 0.010 0.000 0.905 130 D CB -0.483 40.315 40.800 -0.003 0.000 0.895 130 D HN 0.295 nan 8.370 nan 0.000 0.532 131 H N -0.593 118.464 119.070 -0.021 0.000 2.750 131 H HA 0.399 4.956 4.556 0.002 0.000 0.263 131 H C 0.978 176.244 175.328 -0.103 0.000 0.964 131 H CA -0.346 55.683 56.048 -0.032 0.000 1.205 131 H CB 0.596 30.368 29.762 0.016 0.000 1.454 131 H HN 0.053 nan 8.280 nan 0.000 0.503 135 V N 1.470 121.299 119.914 -0.142 0.000 2.255 135 V HA -0.281 3.840 4.120 0.002 0.000 0.247 135 V C 2.399 178.423 176.094 -0.115 0.000 1.051 135 V CA 2.574 64.651 62.300 -0.372 0.000 1.018 135 V CB -0.751 30.553 31.823 -0.864 0.000 0.641 135 V HN 0.600 nan 8.190 nan 0.000 0.445 136 I N -0.202 120.319 120.570 -0.080 0.000 2.226 136 I HA -0.231 3.940 4.170 0.002 0.000 0.245 136 I C 2.515 178.740 176.117 0.181 0.000 1.100 136 I CA 1.921 63.243 61.300 0.037 0.000 1.374 136 I CB -0.623 37.367 38.000 -0.016 0.000 1.057 136 I HN 0.322 nan 8.210 nan 0.000 0.413 137 T N 0.664 115.297 114.554 0.132 0.000 2.821 137 T HA -0.092 4.259 4.350 0.002 0.000 0.267 137 T C 2.062 176.877 174.700 0.191 0.000 1.046 137 T CA 1.250 63.441 62.100 0.152 0.000 1.139 137 T CB -0.272 68.648 68.868 0.087 0.000 0.871 137 T HN 0.457 nan 8.240 nan 0.000 0.454 138 A N 1.683 124.637 122.820 0.224 0.000 1.883 138 A HA 0.091 4.412 4.320 0.002 0.000 0.217 138 A C 2.667 180.477 177.584 0.375 0.000 1.186 138 A CA 1.943 54.158 52.037 0.296 0.000 0.624 138 A CB -1.227 18.010 19.000 0.395 0.000 0.822 138 A HN 0.503 nan 8.150 nan 0.000 0.444 139 A N -0.303 122.821 122.820 0.506 0.000 1.883 139 A HA -0.218 4.104 4.320 0.002 0.000 0.217 139 A C 1.945 179.709 177.584 0.298 0.000 1.186 139 A CA 1.770 54.149 52.037 0.570 0.000 0.624 139 A CB -0.658 18.837 19.000 0.825 0.000 0.822 139 A HN 0.641 nan 8.150 nan 0.000 0.444 140 E N -0.214 120.095 120.200 0.183 0.000 2.085 140 E HA -0.206 4.145 4.350 0.002 0.000 0.194 140 E C 1.858 178.473 176.600 0.025 0.000 0.994 140 E CA 1.104 57.465 56.400 -0.064 0.000 0.801 140 E CB -0.250 29.491 29.700 0.068 0.000 0.743 140 E HN 0.557 nan 8.360 nan 0.000 0.453 141 N N 0.760 119.536 118.700 0.126 0.000 2.036 141 N HA -0.202 4.539 4.740 0.002 0.000 0.195 141 N C 1.631 177.224 175.510 0.137 0.000 1.037 141 N CA 1.058 54.180 53.050 0.120 0.000 0.855 141 N CB -0.650 37.925 38.487 0.147 0.000 1.033 141 N HN 0.148 nan 8.380 nan 0.000 0.423 142 F N 1.561 121.553 119.950 0.069 0.000 2.126 142 F HA -0.059 4.469 4.527 0.003 0.000 0.299 142 F C 2.040 177.881 175.800 0.069 0.000 1.096 142 F CA 1.119 59.167 58.000 0.081 0.000 1.255 142 F CB -0.334 38.736 39.000 0.116 0.000 0.997 142 F HN -0.041 nan 8.300 nan 0.000 0.479 143 L N -0.355 120.840 121.223 -0.047 0.000 2.156 143 L HA -0.183 4.158 4.340 0.002 0.000 0.208 143 L C 2.438 179.229 176.870 -0.131 0.000 1.095 143 L CA 0.841 55.579 54.840 -0.170 0.000 0.770 143 L CB -0.710 41.198 42.059 -0.251 0.000 0.914 143 L HN 0.217 nan 8.230 nan 0.000 0.439 144 L N -0.416 120.755 121.223 -0.086 0.000 2.056 144 L HA -0.102 4.239 4.340 0.002 0.000 0.207 144 L C 2.707 179.509 176.870 -0.114 0.000 1.078 144 L CA 1.336 56.110 54.840 -0.110 0.000 0.749 144 L CB -1.130 40.855 42.059 -0.123 0.000 0.901 144 L HN 0.303 nan 8.230 nan 0.000 0.433 145 G N -0.340 108.385 108.800 -0.124 0.000 2.440 145 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 145 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 145 G C 1.734 176.518 174.900 -0.192 0.000 1.154 145 G CA 0.838 45.862 45.100 -0.128 0.000 0.767 145 G HN 0.471 nan 8.290 nan 0.000 0.552 146 A N 0.891 123.509 122.820 -0.337 0.000 1.968 146 A HA 0.412 4.733 4.320 0.002 0.000 0.217 146 A C 2.762 180.206 177.584 -0.235 0.000 1.169 146 A CA 1.871 53.705 52.037 -0.337 0.000 0.638 146 A CB -0.565 18.139 19.000 -0.494 0.000 0.812 146 A HN 0.697 nan 8.150 nan 0.000 0.446 147 A N 0.083 122.792 122.820 -0.185 0.000 1.902 147 A HA -0.046 4.275 4.320 0.002 0.000 0.217 147 A C 2.138 179.676 177.584 -0.077 0.000 1.181 147 A CA 1.460 53.431 52.037 -0.111 0.000 0.623 147 A CB -0.621 18.372 19.000 -0.011 0.000 0.818 147 A HN 0.464 nan 8.150 nan 0.000 0.443 148 L N -0.638 120.546 121.223 -0.065 0.000 2.012 148 L HA -0.228 4.113 4.340 0.002 0.000 0.210 148 L C 2.400 179.239 176.870 -0.052 0.000 1.073 148 L CA 1.849 56.662 54.840 -0.045 0.000 0.748 148 L CB -0.629 41.410 42.059 -0.034 0.000 0.891 148 L HN 0.369 nan 8.230 nan 0.000 0.431 149 D N -0.230 120.129 120.400 -0.067 0.000 2.218 149 D HA -0.152 4.489 4.640 0.002 0.000 0.204 149 D C 2.058 178.325 176.300 -0.054 0.000 0.976 149 D CA 1.157 55.126 54.000 -0.052 0.000 0.853 149 D CB 0.177 40.949 40.800 -0.048 0.000 0.939 149 D HN 0.292 nan 8.370 nan 0.000 0.481 150 A N -0.080 122.691 122.820 -0.083 0.000 2.016 150 A HA 0.218 4.539 4.320 0.002 0.000 0.217 150 A C 2.155 179.699 177.584 -0.066 0.000 1.162 150 A CA 1.387 53.373 52.037 -0.085 0.000 0.662 150 A CB -0.383 18.535 19.000 -0.135 0.000 0.812 150 A HN 0.242 nan 8.150 nan 0.000 0.450 151 A N -0.716 122.068 122.820 -0.060 0.000 2.218 151 A HA 0.613 4.935 4.320 0.002 0.000 0.209 151 A C 1.314 178.878 177.584 -0.034 0.000 1.168 151 A CA 0.696 52.704 52.037 -0.048 0.000 0.804 151 A CB -0.623 18.352 19.000 -0.043 0.000 0.834 151 A HN 0.792 nan 8.150 nan 0.000 0.482 152 A N 0.729 123.531 122.820 -0.030 0.000 2.287 152 A HA 0.582 4.903 4.320 0.002 0.000 0.273 152 A C -2.187 175.387 177.584 -0.017 0.000 1.091 152 A CA -1.328 50.697 52.037 -0.020 0.000 0.817 152 A CB -0.450 18.541 19.000 -0.016 0.000 1.069 152 A HN 0.229 nan 8.150 nan 0.000 0.492 153 P HA 0.078 nan 4.420 nan 0.000 0.267 153 P C 0.185 177.482 177.300 -0.006 0.000 1.201 153 P CA 0.151 63.246 63.100 -0.008 0.000 0.775 153 P CB 0.358 32.055 31.700 -0.005 0.000 0.854 154 E N -0.257 119.940 120.200 -0.005 0.000 2.208 154 E HA -0.017 4.334 4.350 0.002 0.000 0.193 154 E C 0.532 177.133 176.600 0.003 0.000 0.988 154 E CA 0.590 56.989 56.400 -0.001 0.000 0.828 154 E CB 0.091 29.790 29.700 -0.002 0.000 0.763 154 E HN 0.175 nan 8.360 nan 0.000 0.478 158 E N 5.185 125.389 120.200 0.006 0.000 2.145 158 E HA 0.772 5.123 4.350 0.002 0.000 0.262 158 E C -0.967 175.636 176.600 0.005 0.000 0.883 158 E CA -0.615 55.788 56.400 0.005 0.000 0.748 158 E CB 1.600 31.302 29.700 0.004 0.000 1.140 158 E HN 0.619 nan 8.360 nan 0.000 0.417 159 A N 3.961 126.784 122.820 0.005 0.000 2.305 159 A HA 0.338 4.659 4.320 0.002 0.000 0.322 159 A C -0.615 176.972 177.584 0.005 0.000 1.187 159 A CA -0.667 51.373 52.037 0.005 0.000 0.825 159 A CB 1.122 20.125 19.000 0.006 0.000 1.164 159 A HN 0.603 nan 8.150 nan 0.000 0.498 160 D N 1.627 122.030 120.400 0.004 0.000 2.485 160 D HA 0.509 5.150 4.640 0.002 0.000 0.229 160 D C -0.540 175.762 176.300 0.004 0.000 1.101 160 D CA 0.342 54.345 54.000 0.004 0.000 0.906 160 D CB 0.522 41.324 40.800 0.003 0.000 1.019 160 D HN 0.304 nan 8.370 nan 0.000 0.516 161 S N 0.966 116.668 115.700 0.004 0.000 2.634 161 S HA 0.343 4.815 4.470 0.002 0.000 0.296 161 S C 0.837 175.439 174.600 0.003 0.000 1.104 161 S CA -0.658 57.544 58.200 0.003 0.000 0.920 161 S CB 1.966 65.168 63.200 0.004 0.000 1.111 161 S HN 0.302 nan 8.310 nan 0.000 0.493 162 T N 1.331 115.887 114.554 0.003 0.000 3.022 162 T HA 0.141 4.492 4.350 0.002 0.000 0.250 162 T C 0.712 175.414 174.700 0.003 0.000 1.060 162 T CA 0.402 62.503 62.100 0.003 0.000 1.013 162 T CB -0.354 68.515 68.868 0.002 0.000 0.982 162 T HN 0.814 nan 8.240 nan 0.000 0.508 163 T N 0.022 114.578 114.554 0.003 0.000 2.910 163 T HA 0.398 4.749 4.350 0.002 0.000 0.293 163 T C 1.251 175.953 174.700 0.003 0.000 1.015 163 T CA 0.161 62.263 62.100 0.003 0.000 1.094 163 T CB 1.490 70.360 68.868 0.003 0.000 0.968 163 T HN 0.170 nan 8.240 nan 0.000 0.521 164 T N -2.186 112.370 114.554 0.003 0.000 2.964 164 T HA 0.185 4.536 4.350 0.002 0.000 0.250 164 T C 0.612 175.314 174.700 0.003 0.000 0.982 164 T CA -0.147 61.955 62.100 0.003 0.000 0.959 164 T CB 0.181 69.051 68.868 0.003 0.000 1.141 164 T HN 0.487 nan 8.240 nan 0.000 0.494 165 D N 2.752 123.154 120.400 0.003 0.000 2.398 165 D HA 0.143 4.784 4.640 0.002 0.000 0.210 165 D C 0.418 176.720 176.300 0.003 0.000 1.094 165 D CA -0.060 53.942 54.000 0.003 0.000 0.839 165 D CB 0.063 40.865 40.800 0.003 0.000 0.963 165 D HN 0.732 nan 8.370 nan 0.000 0.506 166 D N 0.078 120.481 120.400 0.004 0.000 2.360 166 D HA 0.095 4.736 4.640 0.002 0.000 0.242 166 D C 1.120 177.422 176.300 0.004 0.000 1.184 166 D CA -0.363 53.639 54.000 0.004 0.000 0.930 166 D CB 1.596 42.399 40.800 0.004 0.000 1.161 166 D HN -0.091 nan 8.370 nan 0.000 0.447 167 A N 0.827 123.650 122.820 0.005 0.000 1.930 167 A HA -0.125 4.196 4.320 0.002 0.000 0.217 167 A C 2.077 179.664 177.584 0.006 0.000 1.175 167 A CA 0.948 52.988 52.037 0.005 0.000 0.627 167 A CB -0.611 18.392 19.000 0.005 0.000 0.815 167 A HN 0.526 nan 8.150 nan 0.000 0.443 168 L N -0.346 120.880 121.223 0.006 0.000 2.023 168 L HA -0.066 4.275 4.340 0.002 0.000 0.205 168 L C 2.483 179.357 176.870 0.007 0.000 1.073 168 L CA 2.783 57.628 54.840 0.007 0.000 0.745 168 L CB -1.209 40.854 42.059 0.007 0.000 0.900 168 L HN 0.367 nan 8.230 nan 0.000 0.435 169 T N 0.051 114.609 114.554 0.006 0.000 2.620 169 T HA -0.294 4.057 4.350 0.002 0.000 0.267 169 T C 2.001 176.705 174.700 0.006 0.000 1.044 169 T CA 2.136 64.239 62.100 0.006 0.000 1.161 169 T CB -0.341 68.530 68.868 0.005 0.000 0.862 169 T HN 0.341 nan 8.240 nan 0.000 0.438 170 R N 0.751 121.254 120.500 0.005 0.000 2.091 170 R HA -0.006 4.335 4.340 0.002 0.000 0.238 170 R C 2.856 179.160 176.300 0.006 0.000 1.136 170 R CA 1.352 57.456 56.100 0.005 0.000 0.959 170 R CB -0.537 29.766 30.300 0.005 0.000 0.856 170 R HN 0.420 nan 8.270 nan 0.000 0.437 171 A N 1.090 123.914 122.820 0.007 0.000 1.898 171 A HA -0.099 4.222 4.320 0.002 0.000 0.216 171 A C 2.167 179.757 177.584 0.010 0.000 1.181 171 A CA 1.039 53.081 52.037 0.009 0.000 0.620 171 A CB -0.446 18.560 19.000 0.010 0.000 0.819 171 A HN 0.176 nan 8.150 nan 0.000 0.442 172 L N -0.894 120.335 121.223 0.010 0.000 2.201 172 L HA -0.143 4.198 4.340 0.002 0.000 0.212 172 L C 2.930 179.806 176.870 0.009 0.000 1.105 172 L CA 0.870 55.716 54.840 0.010 0.000 0.775 172 L CB -0.325 41.739 42.059 0.009 0.000 0.913 172 L HN 0.443 nan 8.230 nan 0.000 0.440 173 A N -0.416 122.409 122.820 0.008 0.000 1.970 173 A HA 0.084 4.405 4.320 0.002 0.000 0.216 173 A C 2.291 179.880 177.584 0.007 0.000 1.170 173 A CA 1.198 53.239 52.037 0.007 0.000 0.645 173 A CB -0.347 18.657 19.000 0.006 0.000 0.816 173 A HN 0.337 nan 8.150 nan 0.000 0.447 174 A N -0.849 121.975 122.820 0.008 0.000 2.275 174 A HA 0.643 4.964 4.320 0.002 0.000 0.212 174 A C 1.201 178.791 177.584 0.010 0.000 1.201 174 A CA 0.639 52.680 52.037 0.008 0.000 0.843 174 A CB -0.563 18.441 19.000 0.007 0.000 0.873 174 A HN 0.781 nan 8.150 nan 0.000 0.492 175 A N 0.818 123.645 122.820 0.011 0.000 2.302 175 A HA 0.621 4.942 4.320 0.002 0.000 0.285 175 A C -2.500 175.093 177.584 0.015 0.000 1.105 175 A CA -1.552 50.494 52.037 0.015 0.000 0.816 175 A CB -0.182 18.828 19.000 0.017 0.000 1.067 175 A HN 0.184 nan 8.150 nan 0.000 0.489 176 P HA 0.214 nan 4.420 nan 0.000 0.267 176 P C -0.291 177.019 177.300 0.016 0.000 1.200 176 P CA 0.295 63.406 63.100 0.018 0.000 0.772 176 P CB 0.428 32.142 31.700 0.024 0.000 0.855 177 R N 0.825 121.333 120.500 0.013 0.000 2.797 177 R HA 0.694 5.035 4.340 0.002 0.000 0.251 177 R C 0.882 177.188 176.300 0.010 0.000 1.107 177 R CA -0.168 55.938 56.100 0.011 0.000 1.084 177 R CB 0.412 30.717 30.300 0.008 0.000 1.205 177 R HN 0.702 nan 8.270 nan 0.000 0.515 178 G N 0.650 109.454 108.800 0.007 0.000 2.564 178 G HA2 -0.261 3.700 3.960 0.002 0.000 0.273 178 G HA3 -0.261 3.700 3.960 0.002 0.000 0.273 178 G C -1.789 173.114 174.900 0.005 0.000 1.242 178 G CA -0.139 44.963 45.100 0.004 0.000 0.951 178 G HN 0.511 nan 8.290 nan 0.000 0.564 179 P HA 0.075 nan 4.420 nan 0.000 0.222 179 P C 1.527 178.835 177.300 0.015 0.000 1.147 179 P CA 1.421 64.522 63.100 0.002 0.000 0.790 179 P CB 0.050 31.748 31.700 -0.003 0.000 0.780 180 E N -0.538 119.673 120.200 0.019 0.000 2.268 180 E HA -0.149 4.202 4.350 0.002 0.000 0.195 180 E C 2.006 178.629 176.600 0.038 0.000 0.995 180 E CA 0.533 56.951 56.400 0.031 0.000 0.836 180 E CB -0.353 29.363 29.700 0.025 0.000 0.763 180 E HN 0.306 nan 8.360 nan 0.000 0.491 181 R N 0.807 121.325 120.500 0.030 0.000 2.082 181 R HA -0.128 4.213 4.340 0.002 0.000 0.234 181 R C 2.188 178.517 176.300 0.048 0.000 1.136 181 R CA 1.624 57.744 56.100 0.034 0.000 0.935 181 R CB -0.228 30.086 30.300 0.023 0.000 0.842 181 R HN 0.119 nan 8.270 nan 0.000 0.430 182 A N 1.194 124.038 122.820 0.040 0.000 1.933 182 A HA -0.144 4.177 4.320 0.002 0.000 0.218 182 A C 1.944 179.592 177.584 0.106 0.000 1.175 182 A CA 1.467 53.534 52.037 0.050 0.000 0.628 182 A CB -0.367 18.639 19.000 0.009 0.000 0.814 182 A HN 0.431 nan 8.150 nan 0.000 0.444 183 E N -0.317 119.944 120.200 0.102 0.000 2.077 183 E HA -0.236 4.115 4.350 0.002 0.000 0.193 183 E C 2.108 178.819 176.600 0.186 0.000 0.989 183 E CA 1.298 57.801 56.400 0.172 0.000 0.800 183 E CB -0.455 29.315 29.700 0.118 0.000 0.746 183 E HN 0.837 nan 8.360 nan 0.000 0.452 184 Q N 0.356 120.225 119.800 0.115 0.000 2.061 184 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 184 Q C 2.072 178.134 176.000 0.103 0.000 0.984 184 Q CA 1.654 57.509 55.803 0.087 0.000 0.846 184 Q CB -0.063 28.710 28.738 0.057 0.000 0.902 184 Q HN 0.223 nan 8.270 nan 0.000 0.421 185 A N 0.219 123.117 122.820 0.130 0.000 1.930 185 A HA -0.172 4.150 4.320 0.002 0.000 0.217 185 A C 1.794 179.536 177.584 0.265 0.000 1.175 185 A CA 1.199 53.331 52.037 0.158 0.000 0.627 185 A CB -0.855 18.228 19.000 0.138 0.000 0.815 185 A HN 0.603 nan 8.150 nan 0.000 0.443 186 F N 1.192 121.226 119.950 0.140 0.000 2.075 186 F HA -0.130 4.398 4.527 0.002 0.000 0.297 186 F C 2.178 178.143 175.800 0.275 0.000 1.113 186 F CA 2.056 60.188 58.000 0.220 0.000 1.218 186 F CB -0.300 38.744 39.000 0.073 0.000 0.984 186 F HN 0.233 nan 8.300 nan 0.000 0.472 187 E N 0.764 120.866 120.200 -0.162 0.000 2.077 187 E HA -0.236 4.115 4.350 0.002 0.000 0.193 187 E C 2.438 178.931 176.600 -0.177 0.000 0.989 187 E CA 1.501 57.735 56.400 -0.277 0.000 0.800 187 E CB -0.956 28.697 29.700 -0.078 0.000 0.746 187 E HN 0.543 nan 8.360 nan 0.000 0.452 188 L N 0.473 121.657 121.223 -0.064 0.000 2.056 188 L HA -0.066 4.275 4.340 0.002 0.000 0.207 188 L C 2.303 179.106 176.870 -0.112 0.000 1.078 188 L CA 1.765 56.568 54.840 -0.062 0.000 0.749 188 L CB -0.517 41.535 42.059 -0.012 0.000 0.901 188 L HN 0.139 nan 8.230 nan 0.000 0.433 189 G N -0.153 108.605 108.800 -0.070 0.000 2.408 189 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 189 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 189 G C 1.491 176.001 174.900 -0.650 0.000 1.150 189 G CA 0.838 45.759 45.100 -0.299 0.000 0.776 189 G HN 0.336 nan 8.290 nan 0.000 0.542 190 L N 1.375 122.320 121.223 -0.463 0.000 2.017 190 L HA 0.140 4.481 4.340 0.002 0.000 0.208 190 L C 3.046 179.758 176.870 -0.263 0.000 1.073 190 L CA 2.187 56.805 54.840 -0.370 0.000 0.745 190 L CB -0.690 41.145 42.059 -0.374 0.000 0.894 190 L HN 0.226 nan 8.230 nan 0.000 0.432 191 A N -0.784 121.900 122.820 -0.226 0.000 1.930 191 A HA -0.039 4.283 4.320 0.002 0.000 0.217 191 A C 2.413 179.893 177.584 -0.173 0.000 1.175 191 A CA 1.593 53.532 52.037 -0.163 0.000 0.627 191 A CB -1.026 17.899 19.000 -0.125 0.000 0.815 191 A HN 0.555 nan 8.150 nan 0.000 0.443 192 A N -0.755 121.937 122.820 -0.213 0.000 1.898 192 A HA 0.041 4.362 4.320 0.002 0.000 0.216 192 A C 2.042 179.454 177.584 -0.286 0.000 1.181 192 A CA 1.578 53.491 52.037 -0.207 0.000 0.620 192 A CB -0.509 18.374 19.000 -0.195 0.000 0.819 192 A HN 0.424 nan 8.150 nan 0.000 0.442 193 L N -0.214 120.763 121.223 -0.411 0.000 2.046 193 L HA -0.084 4.257 4.340 0.002 0.000 0.208 193 L C 2.405 178.881 176.870 -0.656 0.000 1.077 193 L CA 1.502 55.965 54.840 -0.628 0.000 0.747 193 L CB -0.696 40.999 42.059 -0.607 0.000 0.896 193 L HN 0.402 nan 8.230 nan 0.000 0.432 194 L N -1.353 119.688 121.223 -0.302 0.000 2.083 194 L HA -0.192 4.149 4.340 0.002 0.000 0.209 194 L C 2.596 179.504 176.870 0.063 0.000 1.083 194 L CA 1.130 55.923 54.840 -0.078 0.000 0.752 194 L CB -0.793 41.203 42.059 -0.104 0.000 0.899 194 L HN 0.298 nan 8.230 nan 0.000 0.433 195 A N 0.299 123.110 122.820 -0.014 0.000 1.902 195 A HA -0.141 4.181 4.320 0.002 0.000 0.217 195 A C 2.401 180.055 177.584 0.116 0.000 1.181 195 A CA 1.794 53.878 52.037 0.079 0.000 0.623 195 A CB -1.246 17.760 19.000 0.011 0.000 0.818 195 A HN 0.444 nan 8.150 nan 0.000 0.443 196 G N -1.153 107.620 108.800 -0.045 0.000 2.418 196 G HA2 -0.122 3.839 3.960 0.002 0.000 0.217 196 G HA3 -0.122 3.839 3.960 0.002 0.000 0.217 196 G C 1.284 176.300 174.900 0.193 0.000 1.158 196 G CA 1.080 46.161 45.100 -0.031 0.000 0.771 196 G HN 0.386 nan 8.290 nan 0.000 0.545 197 F N 0.424 120.499 119.950 0.208 0.000 2.186 197 F HA 0.027 4.555 4.527 0.002 0.000 0.299 197 F C 2.277 178.324 175.800 0.411 0.000 1.090 197 F CA 0.703 58.885 58.000 0.303 0.000 1.307 197 F CB -1.174 37.975 39.000 0.250 0.000 1.019 197 F HN 0.339 nan 8.300 nan 0.000 0.489 198 H N -1.249 118.148 119.070 0.545 0.000 2.387 198 H HA -0.192 4.366 4.556 0.002 0.000 0.299 198 H C 2.443 177.882 175.328 0.185 0.000 1.090 198 H CA 1.631 57.910 56.048 0.385 0.000 1.332 198 H CB -0.231 29.730 29.762 0.331 0.000 1.386 198 H HN 0.225 nan 8.280 nan 0.000 0.516 199 H N 1.008 120.093 119.070 0.025 0.000 2.321 199 H HA -0.144 4.413 4.556 0.002 0.000 0.300 199 H C 2.658 177.945 175.328 -0.068 0.000 1.087 199 H CA 1.416 57.409 56.048 -0.092 0.000 1.319 199 H CB -0.236 29.513 29.762 -0.022 0.000 1.379 199 H HN 0.424 nan 8.280 nan 0.000 0.501 200 L N 0.281 121.606 121.223 0.170 0.000 2.051 200 L HA -0.234 4.107 4.340 0.002 0.000 0.214 200 L C 2.421 179.202 176.870 -0.149 0.000 1.076 200 L CA 1.213 56.102 54.840 0.082 0.000 0.758 200 L CB -0.248 41.967 42.059 0.259 0.000 0.890 200 L HN 0.193 nan 8.230 nan 0.000 0.433 201 L N -0.414 120.656 121.223 -0.255 0.000 2.109 201 L HA -0.181 4.160 4.340 0.002 0.000 0.207 201 L C 2.545 179.219 176.870 -0.326 0.000 1.086 201 L CA 1.620 56.185 54.840 -0.457 0.000 0.760 201 L CB -0.538 41.188 42.059 -0.554 0.000 0.910 201 L HN 0.327 nan 8.230 nan 0.000 0.437 202 Q N -0.741 118.857 119.800 -0.337 0.000 2.084 202 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 202 Q C 2.023 177.860 176.000 -0.271 0.000 0.978 202 Q CA 1.871 57.476 55.803 -0.331 0.000 0.844 202 Q CB -0.179 28.276 28.738 -0.471 0.000 0.898 202 Q HN 0.542 nan 8.270 nan 0.000 0.426 203 E N -0.269 119.766 120.200 -0.276 0.000 2.160 203 E HA -0.178 4.173 4.350 0.002 0.000 0.195 203 E C 1.557 178.061 176.600 -0.161 0.000 0.991 203 E CA 0.956 57.244 56.400 -0.187 0.000 0.810 203 E CB -0.046 29.580 29.700 -0.124 0.000 0.742 203 E HN 0.341 nan 8.360 nan 0.000 0.466 204 C N 0.504 119.684 119.300 -0.200 0.000 2.626 204 C HA 0.314 4.775 4.460 0.002 0.000 0.266 204 C C 1.166 176.059 174.990 -0.161 0.000 1.317 204 C CA 0.263 59.165 59.018 -0.193 0.000 1.716 204 C CB -1.461 26.121 27.740 -0.263 0.000 1.819 204 C HN 0.607 nan 8.230 nan 0.000 0.578 205 G N 0.000 108.709 108.800 -0.152 0.000 5.446 205 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 205 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 205 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925