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 2v1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.851 174.900 -0.082 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 L N 1.447 122.580 121.223 -0.151 0.000 2.343 2 L HA 0.614 4.957 4.340 0.005 0.000 0.275 2 L C 1.316 178.090 176.870 -0.160 0.000 1.056 2 L CA -0.385 54.226 54.840 -0.381 0.000 0.804 2 L CB 1.652 43.004 42.059 -1.178 0.000 1.203 2 L HN 0.804 nan 8.230 nan 0.000 0.440 3 S N -0.024 115.599 115.700 -0.128 0.000 2.608 3 S HA 0.132 4.605 4.470 0.005 0.000 0.261 3 S C 0.648 175.303 174.600 0.092 0.000 1.314 3 S CA -0.578 57.623 58.200 0.002 0.000 0.992 3 S CB 0.612 63.803 63.200 -0.015 0.000 0.935 3 S HN 0.618 nan 8.310 nan 0.000 0.564 4 D N 1.716 122.206 120.400 0.150 0.000 2.123 4 D HA -0.051 4.593 4.640 0.005 0.000 0.196 4 D C 2.090 178.479 176.300 0.148 0.000 0.992 4 D CA 1.699 55.818 54.000 0.198 0.000 0.833 4 D CB -1.034 39.843 40.800 0.129 0.000 0.954 4 D HN 0.788 nan 8.370 nan 0.000 0.455 5 G N 0.888 109.733 108.800 0.075 0.000 2.418 5 G HA2 -0.266 3.697 3.960 0.005 0.000 0.217 5 G HA3 -0.266 3.697 3.960 0.005 0.000 0.217 5 G C 1.563 176.481 174.900 0.030 0.000 1.158 5 G CA 0.579 45.708 45.100 0.048 0.000 0.771 5 G HN 0.299 nan 8.290 nan 0.000 0.545 6 E N -0.395 119.787 120.200 -0.030 0.000 2.077 6 E HA -0.134 4.220 4.350 0.005 0.000 0.193 6 E C 2.205 178.749 176.600 -0.094 0.000 0.989 6 E CA 0.792 57.122 56.400 -0.117 0.000 0.800 6 E CB -0.221 29.332 29.700 -0.246 0.000 0.746 6 E HN 0.709 nan 8.360 nan 0.000 0.452 7 W N 1.505 122.809 121.300 0.008 0.000 2.342 7 W HA -0.202 4.461 4.660 0.005 0.000 0.297 7 W C 2.597 179.122 176.519 0.011 0.000 1.213 7 W CA 0.941 58.289 57.345 0.005 0.000 1.251 7 W CB -0.056 29.404 29.460 0.001 0.000 1.136 7 W HN 0.175 nan 8.180 nan 0.000 0.526 8 Q N 0.050 119.993 119.800 0.238 0.000 2.084 8 Q HA -0.262 4.082 4.340 0.005 0.000 0.202 8 Q C 2.290 178.362 176.000 0.120 0.000 0.978 8 Q CA 1.369 57.263 55.803 0.151 0.000 0.844 8 Q CB -0.173 28.627 28.738 0.104 0.000 0.898 8 Q HN 0.245 nan 8.270 nan 0.000 0.426 9 Q N -0.371 119.485 119.800 0.093 0.000 2.084 9 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 9 Q C 2.268 178.334 176.000 0.110 0.000 0.978 9 Q CA 1.353 57.203 55.803 0.078 0.000 0.844 9 Q CB -0.375 28.387 28.738 0.042 0.000 0.898 9 Q HN 0.304 nan 8.270 nan 0.000 0.426 10 V N 1.448 121.434 119.914 0.120 0.000 2.287 10 V HA -0.259 3.864 4.120 0.005 0.000 0.248 10 V C 2.405 178.617 176.094 0.196 0.000 1.053 10 V CA 1.599 63.992 62.300 0.155 0.000 1.027 10 V CB -0.602 31.329 31.823 0.179 0.000 0.646 10 V HN 0.288 nan 8.190 nan 0.000 0.447 11 L N -0.125 121.216 121.223 0.197 0.000 2.291 11 L HA -0.091 4.252 4.340 0.005 0.000 0.214 11 L C 2.304 179.272 176.870 0.163 0.000 1.120 11 L CA 1.385 56.336 54.840 0.184 0.000 0.799 11 L CB -0.669 41.471 42.059 0.135 0.000 0.925 11 L HN 0.425 nan 8.230 nan 0.000 0.446 12 N N 0.136 118.908 118.700 0.119 0.000 2.106 12 N HA -0.149 4.594 4.740 0.005 0.000 0.188 12 N C 1.780 177.316 175.510 0.043 0.000 1.029 12 N CA 1.083 54.177 53.050 0.072 0.000 0.848 12 N CB 0.002 38.524 38.487 0.059 0.000 1.007 12 N HN -0.039 nan 8.380 nan 0.000 0.423 13 V N 0.049 120.003 119.914 0.066 0.000 2.332 13 V HA -0.228 3.895 4.120 0.005 0.000 0.248 13 V C 1.952 178.015 176.094 -0.051 0.000 1.055 13 V CA 1.551 63.843 62.300 -0.013 0.000 1.038 13 V CB -0.741 31.114 31.823 0.052 0.000 0.651 13 V HN 0.547 nan 8.190 nan 0.000 0.450 14 W N 1.063 122.289 121.300 -0.123 0.000 2.392 14 W HA -0.127 4.537 4.660 0.007 0.000 0.279 14 W C 2.129 178.550 176.519 -0.163 0.000 1.225 14 W CA 1.244 58.502 57.345 -0.144 0.000 1.233 14 W CB -0.299 29.113 29.460 -0.080 0.000 1.122 14 W HN 0.398 nan 8.180 nan 0.000 0.561 15 G N 0.985 109.744 108.800 -0.067 0.000 2.450 15 G HA2 -0.314 3.649 3.960 0.005 0.000 0.220 15 G HA3 -0.314 3.649 3.960 0.005 0.000 0.220 15 G C 1.562 176.297 174.900 -0.275 0.000 1.130 15 G CA 0.997 46.012 45.100 -0.141 0.000 0.760 15 G HN 0.255 nan 8.290 nan 0.000 0.557 16 K N -0.126 120.060 120.400 -0.358 0.000 2.026 16 K HA -0.012 4.311 4.320 0.005 0.000 0.208 16 K C 2.581 178.813 176.600 -0.615 0.000 1.048 16 K CA 1.112 57.135 56.287 -0.439 0.000 0.929 16 K CB -0.301 31.779 32.500 -0.700 0.000 0.713 16 K HN 0.220 nan 8.250 nan 0.000 0.439 17 V N 2.015 121.353 119.914 -0.961 0.000 2.343 17 V HA -0.231 3.893 4.120 0.005 0.000 0.247 17 V C 1.907 177.475 176.094 -0.878 0.000 1.051 17 V CA 1.783 63.256 62.300 -1.378 0.000 1.036 17 V CB -0.462 30.331 31.823 -1.716 0.000 0.654 17 V HN 0.335 nan 8.190 nan 0.000 0.451 18 E N 0.298 120.069 120.200 -0.715 0.000 2.265 18 E HA -0.147 4.206 4.350 0.005 0.000 0.196 18 E C 2.214 178.686 176.600 -0.213 0.000 0.996 18 E CA 1.056 57.227 56.400 -0.381 0.000 0.832 18 E CB -0.254 29.302 29.700 -0.239 0.000 0.756 18 E HN 0.626 nan 8.360 nan 0.000 0.491 19 A N 1.201 123.902 122.820 -0.198 0.000 2.066 19 A HA -0.119 4.204 4.320 0.005 0.000 0.218 19 A C 0.998 178.559 177.584 -0.039 0.000 1.157 19 A CA 1.063 53.049 52.037 -0.086 0.000 0.670 19 A CB 0.311 19.281 19.000 -0.049 0.000 0.804 19 A HN 0.102 nan 8.150 nan 0.000 0.453 20 D N -1.716 118.666 120.400 -0.031 0.000 2.823 20 D HA 0.201 4.844 4.640 0.005 0.000 0.255 20 D C 0.307 176.652 176.300 0.075 0.000 1.257 20 D CA -0.495 53.537 54.000 0.054 0.000 0.803 20 D CB -0.223 40.650 40.800 0.121 0.000 1.384 20 D HN -0.006 nan 8.370 nan 0.000 0.541 21 I N 1.884 122.428 120.570 -0.044 0.000 2.226 21 I HA -0.042 4.131 4.170 0.005 0.000 0.245 21 I C 2.052 178.165 176.117 -0.007 0.000 1.100 21 I CA 1.858 63.112 61.300 -0.077 0.000 1.374 21 I CB 0.002 37.954 38.000 -0.080 0.000 1.057 21 I HN 0.345 nan 8.210 nan 0.000 0.413 22 A N 0.043 122.864 122.820 0.002 0.000 1.902 22 A HA -0.064 4.260 4.320 0.005 0.000 0.217 22 A C 2.412 179.990 177.584 -0.009 0.000 1.181 22 A CA 1.654 53.692 52.037 0.002 0.000 0.623 22 A CB -1.674 17.328 19.000 0.003 0.000 0.818 22 A HN 0.498 nan 8.150 nan 0.000 0.443 23 G N -1.311 107.483 108.800 -0.011 0.000 2.404 23 G HA2 -0.183 3.780 3.960 0.005 0.000 0.215 23 G HA3 -0.183 3.780 3.960 0.005 0.000 0.215 23 G C 1.379 176.211 174.900 -0.114 0.000 1.174 23 G CA 1.216 46.273 45.100 -0.072 0.000 0.780 23 G HN 0.671 nan 8.290 nan 0.000 0.537 24 H N 0.221 119.226 119.070 -0.108 0.000 2.353 24 H HA 0.018 4.577 4.556 0.004 0.000 0.300 24 H C 2.826 178.092 175.328 -0.103 0.000 1.090 24 H CA 1.458 57.434 56.048 -0.120 0.000 1.327 24 H CB -0.333 29.323 29.762 -0.177 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.072 108.744 108.800 0.027 0.000 2.421 25 G HA2 -0.317 3.647 3.960 0.005 0.000 0.216 25 G HA3 -0.317 3.647 3.960 0.005 0.000 0.216 25 G C 1.572 176.436 174.900 -0.061 0.000 1.171 25 G CA 0.781 45.873 45.100 -0.014 0.000 0.775 25 G HN 0.432 nan 8.290 nan 0.000 0.543 26 Q N 0.166 119.925 119.800 -0.068 0.000 2.061 26 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 26 Q C 2.392 178.315 176.000 -0.129 0.000 0.984 26 Q CA 1.757 57.498 55.803 -0.104 0.000 0.846 26 Q CB -0.208 28.480 28.738 -0.083 0.000 0.902 26 Q HN 0.629 nan 8.270 nan 0.000 0.421 27 E N -0.489 119.645 120.200 -0.111 0.000 2.106 27 E HA -0.144 4.209 4.350 0.005 0.000 0.192 27 E C 2.118 178.664 176.600 -0.091 0.000 0.984 27 E CA 1.180 57.518 56.400 -0.104 0.000 0.806 27 E CB 0.123 29.753 29.700 -0.117 0.000 0.750 27 E HN 0.218 nan 8.360 nan 0.000 0.458 28 V N 1.544 121.411 119.914 -0.078 0.000 2.295 28 V HA -0.253 3.870 4.120 0.005 0.000 0.246 28 V C 2.301 178.292 176.094 -0.172 0.000 1.049 28 V CA 1.474 63.737 62.300 -0.063 0.000 1.024 28 V CB -0.367 31.447 31.823 -0.015 0.000 0.648 28 V HN 0.263 nan 8.190 nan 0.000 0.447 29 L N -0.845 120.208 121.223 -0.282 0.000 2.093 29 L HA -0.142 4.202 4.340 0.005 0.000 0.208 29 L C 2.325 178.743 176.870 -0.754 0.000 1.085 29 L CA 1.499 55.957 54.840 -0.636 0.000 0.755 29 L CB -0.441 41.209 42.059 -0.681 0.000 0.904 29 L HN 0.272 nan 8.230 nan 0.000 0.435 30 I N -0.433 119.911 120.570 -0.378 0.000 2.315 30 I HA -0.273 3.901 4.170 0.005 0.000 0.248 30 I C 2.793 178.821 176.117 -0.149 0.000 1.117 30 I CA 0.830 62.007 61.300 -0.205 0.000 1.404 30 I CB -0.211 37.718 38.000 -0.118 0.000 1.071 30 I HN 0.220 nan 8.210 nan 0.000 0.419 31 R N 1.430 121.846 120.500 -0.140 0.000 2.073 31 R HA -0.203 4.141 4.340 0.005 0.000 0.234 31 R C 2.149 178.396 176.300 -0.089 0.000 1.134 31 R CA 1.669 57.708 56.100 -0.102 0.000 0.952 31 R CB -0.856 29.413 30.300 -0.052 0.000 0.850 31 R HN 0.243 nan 8.270 nan 0.000 0.433 32 L N -0.356 120.797 121.223 -0.118 0.000 1.989 32 L HA -0.086 4.257 4.340 0.005 0.000 0.211 32 L C 1.875 178.792 176.870 0.079 0.000 1.071 32 L CA 1.833 56.661 54.840 -0.021 0.000 0.749 32 L CB -0.667 41.303 42.059 -0.148 0.000 0.890 32 L HN 0.152 nan 8.230 nan 0.000 0.431 33 F N -0.147 119.786 119.950 -0.029 0.000 2.186 33 F HA -0.114 4.417 4.527 0.007 0.000 0.299 33 F C 2.730 178.477 175.800 -0.090 0.000 1.090 33 F CA 1.423 59.388 58.000 -0.057 0.000 1.307 33 F CB -1.924 37.008 39.000 -0.113 0.000 1.019 33 F HN 0.330 nan 8.300 nan 0.000 0.489 34 T N -2.821 111.775 114.554 0.071 0.000 2.896 34 T HA 0.035 4.388 4.350 0.005 0.000 0.263 34 T C 2.341 176.955 174.700 -0.143 0.000 1.050 34 T CA 1.115 63.194 62.100 -0.036 0.000 1.140 34 T CB -1.021 67.813 68.868 -0.055 0.000 0.877 34 T HN 0.234 nan 8.240 nan 0.000 0.457 35 G N 0.464 109.124 108.800 -0.233 0.000 2.464 35 G HA2 -0.006 3.957 3.960 0.005 0.000 0.217 35 G HA3 -0.006 3.957 3.960 0.005 0.000 0.217 35 G C 0.636 175.004 174.900 -0.887 0.000 1.138 35 G CA 0.145 44.914 45.100 -0.551 0.000 0.793 35 G HN 0.691 nan 8.290 nan 0.000 0.539 36 H N -0.454 118.498 119.070 -0.197 0.000 2.538 36 H HA 0.201 4.760 4.556 0.005 0.000 0.239 36 H C -2.089 173.189 175.328 -0.085 0.000 1.401 36 H CA -1.321 54.584 56.048 -0.238 0.000 1.499 36 H CB 1.790 31.258 29.762 -0.490 0.000 1.624 36 H HN 0.101 nan 8.280 nan 0.000 0.524 37 P HA -0.209 nan 4.420 nan 0.000 0.218 37 P C 1.815 179.139 177.300 0.040 0.000 1.146 37 P CA 1.158 64.270 63.100 0.021 0.000 0.813 37 P CB 0.403 32.098 31.700 -0.008 0.000 0.778 38 E N -0.001 120.234 120.200 0.058 0.000 2.204 38 E HA -0.192 4.161 4.350 0.005 0.000 0.195 38 E C 1.435 178.079 176.600 0.074 0.000 0.990 38 E CA 2.103 58.559 56.400 0.093 0.000 0.821 38 E CB -1.647 28.154 29.700 0.170 0.000 0.750 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.330 114.217 114.554 -0.012 0.000 2.867 39 T HA -0.107 4.247 4.350 0.005 0.000 0.268 39 T C 2.026 176.909 174.700 0.305 0.000 1.057 39 T CA 0.939 63.075 62.100 0.060 0.000 1.136 39 T CB -0.445 68.496 68.868 0.122 0.000 0.874 39 T HN 0.122 nan 8.240 nan 0.000 0.466 40 L N 1.399 122.678 121.223 0.092 0.000 2.127 40 L HA -0.017 4.327 4.340 0.005 0.000 0.211 40 L C 2.366 179.268 176.870 0.053 0.000 1.089 40 L CA 1.709 56.416 54.840 -0.222 0.000 0.757 40 L CB -0.629 41.184 42.059 -0.410 0.000 0.899 40 L HN 0.147 nan 8.230 nan 0.000 0.434 41 E N -0.349 119.907 120.200 0.094 0.000 2.338 41 E HA -0.135 4.218 4.350 0.005 0.000 0.197 41 E C 1.802 178.476 176.600 0.124 0.000 1.007 41 E CA 0.427 56.887 56.400 0.101 0.000 0.849 41 E CB -0.144 29.615 29.700 0.098 0.000 0.774 41 E HN 0.453 nan 8.360 nan 0.000 0.506 42 K N -0.096 120.406 120.400 0.170 0.000 2.432 42 K HA 0.033 4.356 4.320 0.005 0.000 0.196 42 K C 0.133 176.646 176.600 -0.146 0.000 1.038 42 K CA 0.178 56.492 56.287 0.045 0.000 0.986 42 K CB -0.038 32.506 32.500 0.073 0.000 0.782 42 K HN 0.076 nan 8.250 nan 0.000 0.485 43 F N 1.476 121.444 119.950 0.031 0.000 2.307 43 F HA 0.155 4.686 4.527 0.006 0.000 0.369 43 F C 0.953 176.699 175.800 -0.089 0.000 1.076 43 F CA -0.745 57.228 58.000 -0.045 0.000 1.149 43 F CB 1.127 40.159 39.000 0.053 0.000 1.410 43 F HN -0.156 nan 8.300 nan 0.000 0.481 44 D N 1.480 121.899 120.400 0.033 0.000 2.190 44 D HA -0.208 4.435 4.640 0.005 0.000 0.200 44 D C 1.990 178.288 176.300 -0.003 0.000 0.992 44 D CA 1.382 55.391 54.000 0.013 0.000 0.854 44 D CB 0.112 40.905 40.800 -0.012 0.000 0.936 44 D HN 0.553 nan 8.370 nan 0.000 0.462 45 K N -0.652 119.683 120.400 -0.109 0.000 2.444 45 K HA 0.019 4.343 4.320 0.005 0.000 0.193 45 K C 0.571 177.019 176.600 -0.253 0.000 1.024 45 K CA 0.392 56.544 56.287 -0.224 0.000 1.077 45 K CB 0.088 32.352 32.500 -0.393 0.000 0.833 45 K HN 0.001 nan 8.250 nan 0.000 0.517 46 F N 1.147 121.139 119.950 0.069 0.000 2.746 46 F HA 0.368 4.899 4.527 0.007 0.000 0.320 46 F C 1.253 176.876 175.800 -0.296 0.000 1.097 46 F CA -0.858 57.028 58.000 -0.190 0.000 1.195 46 F CB 0.558 39.313 39.000 -0.408 0.000 1.056 46 F HN -0.133 nan 8.300 nan 0.000 0.562 47 K N 0.376 120.804 120.400 0.047 0.000 2.211 47 K HA -0.173 4.150 4.320 0.005 0.000 0.204 47 K C 1.953 178.544 176.600 -0.016 0.000 1.047 47 K CA 1.479 57.766 56.287 -0.000 0.000 0.935 47 K CB -0.344 32.185 32.500 0.048 0.000 0.728 47 K HN 0.458 nan 8.250 nan 0.000 0.452 48 H N 0.070 119.151 119.070 0.017 0.000 2.547 48 H HA 0.020 4.580 4.556 0.006 0.000 0.272 48 H C 0.388 175.724 175.328 0.013 0.000 0.989 48 H CA 0.164 56.221 56.048 0.015 0.000 1.214 48 H CB -0.431 29.344 29.762 0.022 0.000 1.389 48 H HN 0.058 nan 8.280 nan 0.000 0.577 49 L N 2.537 123.435 121.223 -0.542 0.000 2.515 49 L HA 0.056 4.399 4.340 0.005 0.000 0.281 49 L C 0.979 177.748 176.870 -0.168 0.000 1.131 49 L CA -0.114 54.513 54.840 -0.356 0.000 0.905 49 L CB 0.617 42.447 42.059 -0.381 0.000 1.246 49 L HN 0.023 nan 8.230 nan 0.000 0.463 50 K N 1.230 121.580 120.400 -0.084 0.000 2.361 50 K HA 0.131 4.454 4.320 0.005 0.000 0.194 50 K C 0.664 177.238 176.600 -0.043 0.000 1.032 50 K CA 0.277 56.534 56.287 -0.049 0.000 1.048 50 K CB 0.573 33.063 32.500 -0.016 0.000 0.842 50 K HN 0.704 nan 8.250 nan 0.000 0.526 51 T N -3.701 110.826 114.554 -0.045 0.000 2.864 51 T HA 0.255 4.608 4.350 0.005 0.000 0.299 51 T C 0.875 175.552 174.700 -0.039 0.000 1.166 51 T CA -0.807 61.272 62.100 -0.035 0.000 1.007 51 T CB 2.392 71.247 68.868 -0.022 0.000 1.219 51 T HN -0.007 nan 8.240 nan 0.000 0.506 52 E N 0.531 120.711 120.200 -0.033 0.000 2.153 52 E HA -0.090 4.264 4.350 0.005 0.000 0.194 52 E C 2.200 178.781 176.600 -0.032 0.000 0.988 52 E CA 1.276 57.657 56.400 -0.032 0.000 0.811 52 E CB -0.458 29.223 29.700 -0.032 0.000 0.746 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 A N 1.097 123.902 122.820 -0.025 0.000 1.908 53 A HA -0.243 4.081 4.320 0.005 0.000 0.218 53 A C 1.919 179.493 177.584 -0.016 0.000 1.181 53 A CA 1.740 53.766 52.037 -0.020 0.000 0.627 53 A CB -0.501 18.491 19.000 -0.013 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.445 54 E N -0.685 119.505 120.200 -0.017 0.000 2.077 54 E HA -0.170 4.183 4.350 0.005 0.000 0.193 54 E C 2.110 178.695 176.600 -0.026 0.000 0.989 54 E CA 1.419 57.814 56.400 -0.009 0.000 0.800 54 E CB -0.271 29.423 29.700 -0.011 0.000 0.746 54 E HN 0.674 nan 8.360 nan 0.000 0.452 55 M N 0.631 120.199 119.600 -0.053 0.000 2.080 55 M HA -0.177 4.306 4.480 0.005 0.000 0.260 55 M C 2.094 178.358 176.300 -0.059 0.000 1.068 55 M CA 1.288 56.544 55.300 -0.073 0.000 1.109 55 M CB -0.152 32.416 32.600 -0.054 0.000 1.342 55 M HN -0.097 nan 8.290 nan 0.000 0.405 56 K N 0.327 120.700 120.400 -0.044 0.000 2.147 56 K HA -0.048 4.275 4.320 0.005 0.000 0.205 56 K C 1.877 178.464 176.600 -0.023 0.000 1.049 56 K CA 1.551 57.814 56.287 -0.040 0.000 0.936 56 K CB -0.425 32.054 32.500 -0.036 0.000 0.722 56 K HN 0.346 nan 8.250 nan 0.000 0.446 57 A N 0.973 123.788 122.820 -0.008 0.000 2.208 57 A HA -0.002 4.321 4.320 0.005 0.000 0.209 57 A C 1.142 178.745 177.584 0.030 0.000 1.161 57 A CA 0.103 52.146 52.037 0.010 0.000 0.782 57 A CB 0.015 19.025 19.000 0.017 0.000 0.816 57 A HN 0.143 nan 8.150 nan 0.000 0.477 58 S N 0.641 116.359 115.700 0.030 0.000 2.422 58 S HA 0.166 4.639 4.470 0.005 0.000 0.283 58 S C 0.846 175.489 174.600 0.071 0.000 1.163 58 S CA -0.484 57.762 58.200 0.075 0.000 1.054 58 S CB 0.172 63.419 63.200 0.079 0.000 0.967 58 S HN 0.410 nan 8.310 nan 0.000 0.499 59 E N 3.750 124.003 120.200 0.088 0.000 2.208 59 E HA -0.113 4.240 4.350 0.005 0.000 0.193 59 E C 1.179 177.854 176.600 0.125 0.000 0.988 59 E CA 0.892 57.341 56.400 0.082 0.000 0.828 59 E CB -0.146 29.595 29.700 0.068 0.000 0.763 59 E HN 0.813 nan 8.360 nan 0.000 0.478 60 D N 0.223 120.736 120.400 0.190 0.000 2.183 60 D HA -0.114 4.529 4.640 0.005 0.000 0.203 60 D C 1.871 178.407 176.300 0.393 0.000 0.969 60 D CA 0.237 54.405 54.000 0.281 0.000 0.842 60 D CB 0.066 41.053 40.800 0.312 0.000 0.957 60 D HN 0.028 nan 8.370 nan 0.000 0.484 61 L N 0.965 122.341 121.223 0.255 0.000 2.046 61 L HA -0.073 4.270 4.340 0.005 0.000 0.208 61 L C 2.058 178.937 176.870 0.016 0.000 1.077 61 L CA 1.775 56.562 54.840 -0.087 0.000 0.747 61 L CB -0.636 41.179 42.059 -0.407 0.000 0.896 61 L HN -0.079 nan 8.230 nan 0.000 0.432 62 K N -0.353 120.067 120.400 0.034 0.000 2.063 62 K HA -0.272 4.051 4.320 0.005 0.000 0.208 62 K C 2.325 178.969 176.600 0.075 0.000 1.048 62 K CA 1.840 58.144 56.287 0.029 0.000 0.928 62 K CB -0.176 32.338 32.500 0.023 0.000 0.713 62 K HN 0.321 nan 8.250 nan 0.000 0.442 63 K N -0.307 120.169 120.400 0.126 0.000 2.032 63 K HA -0.261 4.062 4.320 0.005 0.000 0.209 63 K C 2.177 178.887 176.600 0.183 0.000 1.048 63 K CA 2.044 58.417 56.287 0.144 0.000 0.927 63 K CB -0.274 32.325 32.500 0.165 0.000 0.712 63 K HN 0.267 nan 8.250 nan 0.000 0.441 64 H N -0.486 118.698 119.070 0.189 0.000 2.387 64 H HA -0.012 4.548 4.556 0.005 0.000 0.299 64 H C 1.823 177.238 175.328 0.145 0.000 1.090 64 H CA 1.973 58.156 56.048 0.224 0.000 1.332 64 H CB -0.465 29.535 29.762 0.398 0.000 1.386 64 H HN 0.403 nan 8.280 nan 0.000 0.516 65 G N -1.271 107.566 108.800 0.062 0.000 2.442 65 G HA2 -0.274 3.689 3.960 0.005 0.000 0.219 65 G HA3 -0.274 3.689 3.960 0.005 0.000 0.219 65 G C 1.772 176.659 174.900 -0.021 0.000 1.141 65 G CA 1.307 46.397 45.100 -0.017 0.000 0.763 65 G HN 0.442 nan 8.290 nan 0.000 0.554 66 T N 0.690 115.246 114.554 0.003 0.000 2.746 66 T HA -0.098 4.256 4.350 0.005 0.000 0.267 66 T C 2.556 177.259 174.700 0.005 0.000 1.039 66 T CA 1.184 63.291 62.100 0.012 0.000 1.142 66 T CB -0.237 68.648 68.868 0.029 0.000 0.866 66 T HN 0.064 nan 8.240 nan 0.000 0.444 67 V N 1.175 121.074 119.914 -0.025 0.000 2.295 67 V HA -0.151 3.972 4.120 0.005 0.000 0.246 67 V C 2.643 178.705 176.094 -0.053 0.000 1.049 67 V CA 1.347 63.627 62.300 -0.034 0.000 1.024 67 V CB -0.666 31.132 31.823 -0.043 0.000 0.648 67 V HN 0.307 nan 8.190 nan 0.000 0.447 68 V N -0.251 119.580 119.914 -0.138 0.000 2.261 68 V HA -0.253 3.870 4.120 0.005 0.000 0.246 68 V C 2.262 178.373 176.094 0.029 0.000 1.047 68 V CA 2.072 64.341 62.300 -0.052 0.000 1.015 68 V CB -0.505 31.288 31.823 -0.050 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.522 120.737 121.223 0.060 0.000 2.217 69 L HA -0.118 4.225 4.340 0.005 0.000 0.211 69 L C 2.558 179.574 176.870 0.243 0.000 1.107 69 L CA 1.493 56.441 54.840 0.181 0.000 0.783 69 L CB -0.902 41.239 42.059 0.136 0.000 0.919 69 L HN 0.382 nan 8.230 nan 0.000 0.442 70 T N 0.094 114.728 114.554 0.133 0.000 2.777 70 T HA -0.129 4.224 4.350 0.005 0.000 0.266 70 T C 2.052 176.798 174.700 0.076 0.000 1.040 70 T CA 1.305 63.480 62.100 0.125 0.000 1.141 70 T CB -0.097 68.817 68.868 0.077 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.303 124.150 122.820 0.045 0.000 1.873 71 A HA 0.006 4.330 4.320 0.005 0.000 0.215 71 A C 2.228 179.773 177.584 -0.064 0.000 1.186 71 A CA 1.219 53.264 52.037 0.014 0.000 0.616 71 A CB -0.811 18.214 19.000 0.041 0.000 0.823 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.226 121.382 121.223 -0.112 0.000 2.046 72 L HA -0.023 4.320 4.340 0.005 0.000 0.208 72 L C 2.384 178.961 176.870 -0.489 0.000 1.077 72 L CA 2.336 56.974 54.840 -0.337 0.000 0.747 72 L CB -1.106 40.744 42.059 -0.348 0.000 0.896 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 G N -1.094 107.481 108.800 -0.375 0.000 2.418 73 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 73 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 73 G C 1.527 176.217 174.900 -0.351 0.000 1.158 73 G CA 0.603 45.343 45.100 -0.601 0.000 0.771 73 G HN 0.600 nan 8.290 nan 0.000 0.545 74 G N 0.982 109.692 108.800 -0.151 0.000 2.418 74 G HA2 -0.174 3.789 3.960 0.005 0.000 0.217 74 G HA3 -0.174 3.789 3.960 0.005 0.000 0.217 74 G C 1.777 176.604 174.900 -0.122 0.000 1.158 74 G CA 0.842 45.884 45.100 -0.098 0.000 0.771 74 G HN 0.447 nan 8.290 nan 0.000 0.545 75 I N 0.348 120.833 120.570 -0.143 0.000 2.179 75 I HA -0.124 4.049 4.170 0.005 0.000 0.242 75 I C 2.708 178.760 176.117 -0.109 0.000 1.088 75 I CA 0.694 61.940 61.300 -0.089 0.000 1.357 75 I CB -0.198 37.740 38.000 -0.102 0.000 1.051 75 I HN 0.120 nan 8.210 nan 0.000 0.409 76 L N 0.409 121.474 121.223 -0.263 0.000 2.083 76 L HA -0.221 4.123 4.340 0.005 0.000 0.209 76 L C 2.328 179.039 176.870 -0.264 0.000 1.083 76 L CA 1.458 56.160 54.840 -0.231 0.000 0.752 76 L CB -0.592 41.193 42.059 -0.457 0.000 0.899 76 L HN 0.195 nan 8.230 nan 0.000 0.433 77 K N -0.224 120.017 120.400 -0.265 0.000 2.442 77 K HA -0.091 4.233 4.320 0.005 0.000 0.198 77 K C 1.653 178.112 176.600 -0.235 0.000 1.042 77 K CA 0.490 56.647 56.287 -0.216 0.000 0.958 77 K CB 0.085 32.499 32.500 -0.143 0.000 0.766 77 K HN 0.126 nan 8.250 nan 0.000 0.474 78 K N 0.903 121.169 120.400 -0.224 0.000 2.459 78 K HA 0.015 4.338 4.320 0.005 0.000 0.193 78 K C -0.017 176.349 176.600 -0.389 0.000 1.030 78 K CA 0.310 56.477 56.287 -0.199 0.000 1.026 78 K CB 0.139 32.603 32.500 -0.060 0.000 0.809 78 K HN 0.089 nan 8.250 nan 0.000 0.504 79 K N 0.089 119.999 120.400 -0.817 0.000 3.156 79 K HA -0.257 4.066 4.320 0.005 0.000 0.266 79 K C 0.675 176.607 176.600 -1.113 0.000 0.966 79 K CA 0.325 55.489 56.287 -1.873 0.000 0.719 79 K CB -1.904 29.630 32.500 -1.609 0.000 1.333 79 K HN 0.523 nan 8.250 nan 0.000 0.468 80 G N -0.070 108.370 108.800 -0.601 0.000 2.241 80 G HA2 -0.290 3.673 3.960 0.005 0.000 0.244 80 G HA3 -0.290 3.673 3.960 0.005 0.000 0.244 80 G C -0.044 174.332 174.900 -0.873 0.000 0.998 80 G CA 0.226 45.008 45.100 -0.530 0.000 0.621 80 G HN 0.577 nan 8.290 nan 0.000 0.519 81 H N 1.520 120.339 119.070 -0.418 0.000 2.640 81 H HA 0.257 4.816 4.556 0.005 0.000 0.220 81 H C 1.149 176.382 175.328 -0.159 0.000 1.852 81 H CA 0.793 56.680 56.048 -0.269 0.000 1.275 81 H CB -0.760 28.890 29.762 -0.186 0.000 1.675 81 H HN 0.860 nan 8.280 nan 0.000 0.523 82 H N -0.785 118.293 119.070 0.013 0.000 2.567 82 H HA 0.103 4.662 4.556 0.005 0.000 0.267 82 H C 1.236 176.574 175.328 0.017 0.000 1.148 82 H CA -0.119 55.934 56.048 0.009 0.000 1.031 82 H CB 0.676 30.442 29.762 0.007 0.000 1.691 82 H HN 0.235 nan 8.280 nan 0.000 0.588 83 E N 2.689 123.016 120.200 0.212 0.000 2.070 83 E HA -0.194 4.159 4.350 0.005 0.000 0.197 83 E C 2.333 178.992 176.600 0.098 0.000 1.004 83 E CA 2.167 58.659 56.400 0.153 0.000 0.805 83 E CB -0.256 29.496 29.700 0.085 0.000 0.744 83 E HN 0.523 nan 8.360 nan 0.000 0.451 84 A N -0.014 122.853 122.820 0.078 0.000 1.972 84 A HA -0.165 4.158 4.320 0.005 0.000 0.219 84 A C 2.020 179.635 177.584 0.051 0.000 1.169 84 A CA 1.812 53.881 52.037 0.053 0.000 0.635 84 A CB -0.528 18.496 19.000 0.039 0.000 0.810 84 A HN 0.309 nan 8.150 nan 0.000 0.446 85 E N -0.971 119.268 120.200 0.064 0.000 2.122 85 E HA -0.002 4.351 4.350 0.005 0.000 0.190 85 E C 1.821 178.442 176.600 0.036 0.000 0.977 85 E CA 0.650 57.080 56.400 0.050 0.000 0.820 85 E CB -0.173 29.559 29.700 0.052 0.000 0.770 85 E HN 0.444 nan 8.360 nan 0.000 0.462 86 L N 0.984 122.219 121.223 0.020 0.000 2.127 86 L HA 0.026 4.370 4.340 0.005 0.000 0.203 86 L C 2.000 178.853 176.870 -0.028 0.000 1.080 86 L CA 1.651 56.462 54.840 -0.048 0.000 0.768 86 L CB -0.336 41.620 42.059 -0.172 0.000 0.924 86 L HN -0.061 nan 8.230 nan 0.000 0.444 87 K N 0.019 120.424 120.400 0.008 0.000 2.020 87 K HA -0.168 4.155 4.320 0.005 0.000 0.212 87 K C -0.601 176.013 176.600 0.023 0.000 1.050 87 K CA 2.127 58.422 56.287 0.014 0.000 0.929 87 K CB -1.136 31.380 32.500 0.026 0.000 0.714 87 K HN 0.286 nan 8.250 nan 0.000 0.443 88 P HA -0.167 nan 4.420 nan 0.000 0.217 88 P C 1.551 178.898 177.300 0.078 0.000 1.150 88 P CA 1.333 64.460 63.100 0.045 0.000 0.832 88 P CB -0.048 31.680 31.700 0.047 0.000 0.787 89 L N -0.630 120.643 121.223 0.082 0.000 2.056 89 L HA -0.097 4.246 4.340 0.005 0.000 0.207 89 L C 2.782 179.733 176.870 0.135 0.000 1.078 89 L CA 1.458 56.378 54.840 0.133 0.000 0.749 89 L CB -1.131 40.959 42.059 0.053 0.000 0.901 89 L HN -0.063 nan 8.230 nan 0.000 0.433 90 A N -0.411 122.429 122.820 0.033 0.000 1.908 90 A HA -0.263 4.060 4.320 0.005 0.000 0.218 90 A C 2.193 179.887 177.584 0.182 0.000 1.181 90 A CA 1.670 53.756 52.037 0.081 0.000 0.627 90 A CB -0.465 18.531 19.000 -0.006 0.000 0.818 90 A HN 0.498 nan 8.150 nan 0.000 0.445 91 Q N -0.877 118.973 119.800 0.084 0.000 2.123 91 Q HA -0.110 4.233 4.340 0.005 0.000 0.199 91 Q C 2.446 178.413 176.000 -0.055 0.000 0.966 91 Q CA 1.452 57.260 55.803 0.007 0.000 0.845 91 Q CB -0.265 28.469 28.738 -0.006 0.000 0.907 91 Q HN 0.698 nan 8.270 nan 0.000 0.439 92 S N 0.098 115.802 115.700 0.005 0.000 2.382 92 S HA -0.192 4.282 4.470 0.005 0.000 0.228 92 S C 1.612 176.069 174.600 -0.239 0.000 1.027 92 S CA 1.245 59.371 58.200 -0.123 0.000 0.991 92 S CB -0.098 63.108 63.200 0.010 0.000 0.823 92 S HN 0.434 nan 8.310 nan 0.000 0.469 93 H N 0.704 119.753 119.070 -0.036 0.000 2.428 93 H HA 0.335 4.895 4.556 0.005 0.000 0.296 93 H C 2.306 177.463 175.328 -0.286 0.000 1.062 93 H CA 1.224 57.298 56.048 0.043 0.000 1.350 93 H CB -0.415 29.485 29.762 0.231 0.000 1.403 93 H HN 0.505 nan 8.280 nan 0.000 0.533 94 A N -0.073 122.476 122.820 -0.450 0.000 1.874 94 A HA -0.122 4.202 4.320 0.005 0.000 0.214 94 A C 2.451 179.390 177.584 -1.075 0.000 1.189 94 A CA 1.860 53.049 52.037 -1.413 0.000 0.615 94 A CB -0.794 17.488 19.000 -1.198 0.000 0.830 94 A HN 0.544 nan 8.150 nan 0.000 0.443 95 T N -2.741 111.477 114.554 -0.561 0.000 2.939 95 T HA 0.053 4.407 4.350 0.005 0.000 0.254 95 T C 1.880 176.384 174.700 -0.326 0.000 1.041 95 T CA 1.453 63.327 62.100 -0.377 0.000 1.142 95 T CB -0.040 68.683 68.868 -0.243 0.000 0.874 95 T HN 0.409 nan 8.240 nan 0.000 0.452 96 K N -0.368 119.792 120.400 -0.400 0.000 2.172 96 K HA 0.056 4.379 4.320 0.005 0.000 0.203 96 K C 2.343 178.723 176.600 -0.366 0.000 1.040 96 K CA 0.373 56.411 56.287 -0.415 0.000 0.974 96 K CB 0.110 32.264 32.500 -0.577 0.000 0.857 96 K HN 0.338 nan 8.250 nan 0.000 0.464 97 H N 1.239 120.157 119.070 -0.253 0.000 2.525 97 H HA 0.133 4.693 4.556 0.006 0.000 0.275 97 H C -0.066 175.162 175.328 -0.166 0.000 0.984 97 H CA 0.607 56.506 56.048 -0.248 0.000 1.264 97 H CB 0.439 29.974 29.762 -0.379 0.000 1.432 97 H HN 0.092 nan 8.280 nan 0.000 0.549 98 K N 0.514 120.833 120.400 -0.135 0.000 3.239 98 K HA -0.130 4.193 4.320 0.005 0.000 0.270 98 K C -0.619 176.092 176.600 0.186 0.000 1.049 98 K CA 0.232 56.504 56.287 -0.025 0.000 0.769 98 K CB -2.104 30.446 32.500 0.084 0.000 1.305 98 K HN 0.250 nan 8.250 nan 0.000 0.469 99 I N 2.284 122.954 120.570 0.167 0.000 2.291 99 I HA 0.168 4.342 4.170 0.005 0.000 0.290 99 I C -1.566 174.755 176.117 0.340 0.000 1.050 99 I CA -2.666 58.789 61.300 0.258 0.000 1.245 99 I CB 0.366 38.602 38.000 0.395 0.000 1.405 99 I HN -0.064 nan 8.210 nan 0.000 0.478 100 P HA 0.063 nan 4.420 nan 0.000 0.269 100 P C 1.206 178.539 177.300 0.055 0.000 1.215 100 P CA -0.218 62.839 63.100 -0.073 0.000 0.780 100 P CB 1.500 32.915 31.700 -0.475 0.000 0.898 101 I N 1.870 122.542 120.570 0.171 0.000 2.423 101 I HA -0.270 3.903 4.170 0.005 0.000 0.254 101 I C 2.232 178.294 176.117 -0.092 0.000 1.151 101 I CA 1.800 63.123 61.300 0.037 0.000 1.421 101 I CB -0.474 37.514 38.000 -0.020 0.000 1.079 101 I HN 0.260 nan 8.210 nan 0.000 0.431 102 K N 0.018 120.310 120.400 -0.180 0.000 2.074 102 K HA -0.240 4.083 4.320 0.005 0.000 0.209 102 K C 1.907 178.193 176.600 -0.523 0.000 1.048 102 K CA 1.902 57.971 56.287 -0.364 0.000 0.926 102 K CB -0.485 31.806 32.500 -0.348 0.000 0.713 102 K HN 0.374 nan 8.250 nan 0.000 0.444 103 Y N 0.274 120.346 120.300 -0.380 0.000 2.352 103 Y HA -0.031 4.523 4.550 0.006 0.000 0.292 103 Y C 1.918 177.808 175.900 -0.017 0.000 1.136 103 Y CA 0.541 58.538 58.100 -0.173 0.000 1.227 103 Y CB -0.532 38.012 38.460 0.140 0.000 0.991 103 Y HN 0.010 nan 8.280 nan 0.000 0.545 104 L N -0.265 121.038 121.223 0.133 0.000 2.156 104 L HA -0.155 4.188 4.340 0.005 0.000 0.208 104 L C 2.479 179.405 176.870 0.093 0.000 1.095 104 L CA 1.272 56.187 54.840 0.126 0.000 0.770 104 L CB -0.368 41.706 42.059 0.026 0.000 0.914 104 L HN 0.181 nan 8.230 nan 0.000 0.439 105 E N 0.332 120.521 120.200 -0.017 0.000 2.051 105 E HA -0.233 4.121 4.350 0.005 0.000 0.192 105 E C 2.225 178.901 176.600 0.127 0.000 0.991 105 E CA 1.405 57.809 56.400 0.007 0.000 0.799 105 E CB -0.015 29.629 29.700 -0.093 0.000 0.748 105 E HN 0.290 nan 8.360 nan 0.000 0.449 106 F N 1.113 121.075 119.950 0.019 0.000 2.095 106 F HA -0.179 4.351 4.527 0.005 0.000 0.298 106 F C 2.447 178.266 175.800 0.031 0.000 1.104 106 F CA 0.863 58.812 58.000 -0.084 0.000 1.232 106 F CB -0.847 37.935 39.000 -0.364 0.000 0.987 106 F HN 0.135 nan 8.300 nan 0.000 0.475 107 I N -1.019 119.713 120.570 0.270 0.000 2.439 107 I HA -0.246 3.927 4.170 0.005 0.000 0.251 107 I C 2.241 178.465 176.117 0.178 0.000 1.139 107 I CA 0.829 62.251 61.300 0.204 0.000 1.438 107 I CB -0.196 37.927 38.000 0.206 0.000 1.085 107 I HN 0.010 nan 8.210 nan 0.000 0.427 108 S N 0.707 116.519 115.700 0.187 0.000 2.356 108 S HA -0.202 4.271 4.470 0.005 0.000 0.223 108 S C 1.530 176.235 174.600 0.174 0.000 1.032 108 S CA 1.596 59.897 58.200 0.168 0.000 1.005 108 S CB -0.338 62.961 63.200 0.166 0.000 0.867 108 S HN 0.498 nan 8.310 nan 0.000 0.449 109 D N 1.710 122.225 120.400 0.192 0.000 2.117 109 D HA -0.016 4.628 4.640 0.005 0.000 0.197 109 D C 2.120 178.547 176.300 0.210 0.000 0.987 109 D CA 1.206 55.328 54.000 0.204 0.000 0.829 109 D CB -0.497 40.433 40.800 0.218 0.000 0.961 109 D HN 0.375 nan 8.370 nan 0.000 0.460 110 A N 0.605 123.537 122.820 0.186 0.000 1.940 110 A HA -0.156 4.167 4.320 0.005 0.000 0.219 110 A C 2.371 180.060 177.584 0.174 0.000 1.176 110 A CA 0.936 53.070 52.037 0.162 0.000 0.631 110 A CB -0.712 18.352 19.000 0.106 0.000 0.814 110 A HN 0.212 nan 8.150 nan 0.000 0.446 111 I N -0.063 120.598 120.570 0.151 0.000 2.179 111 I HA -0.239 3.934 4.170 0.005 0.000 0.242 111 I C 2.167 178.364 176.117 0.134 0.000 1.088 111 I CA 0.912 62.288 61.300 0.127 0.000 1.357 111 I CB -0.258 37.816 38.000 0.123 0.000 1.051 111 I HN 0.252 nan 8.210 nan 0.000 0.409 112 I N 0.277 120.968 120.570 0.202 0.000 2.226 112 I HA -0.322 3.852 4.170 0.005 0.000 0.245 112 I C 2.600 178.911 176.117 0.324 0.000 1.100 112 I CA 1.891 63.367 61.300 0.292 0.000 1.374 112 I CB -1.604 36.596 38.000 0.334 0.000 1.057 112 I HN 0.358 nan 8.210 nan 0.000 0.413 113 H N 0.932 120.129 119.070 0.211 0.000 2.321 113 H HA -0.106 4.456 4.556 0.010 0.000 0.300 113 H C 2.199 177.614 175.328 0.144 0.000 1.087 113 H CA 1.996 58.160 56.048 0.194 0.000 1.319 113 H CB -0.033 29.802 29.762 0.120 0.000 1.379 113 H HN 0.018 nan 8.280 nan 0.000 0.501 114 V N 0.593 120.584 119.914 0.128 0.000 2.407 114 V HA -0.236 3.888 4.120 0.005 0.000 0.248 114 V C 2.634 178.706 176.094 -0.037 0.000 1.055 114 V CA 1.727 64.039 62.300 0.020 0.000 1.049 114 V CB -0.588 31.264 31.823 0.048 0.000 0.662 114 V HN 0.409 nan 8.190 nan 0.000 0.455 115 L N -1.034 120.154 121.223 -0.059 0.000 2.017 115 L HA -0.191 4.153 4.340 0.005 0.000 0.208 115 L C 2.676 179.491 176.870 -0.092 0.000 1.073 115 L CA 1.585 56.304 54.840 -0.201 0.000 0.745 115 L CB -0.831 40.717 42.059 -0.853 0.000 0.894 115 L HN 0.397 nan 8.230 nan 0.000 0.432 116 H N -1.428 117.686 119.070 0.073 0.000 2.389 116 H HA -0.130 4.426 4.556 0.000 0.000 0.299 116 H C 2.597 177.892 175.328 -0.055 0.000 1.081 116 H CA 1.692 57.806 56.048 0.111 0.000 1.345 116 H CB -0.027 29.794 29.762 0.099 0.000 1.393 116 H HN 0.251 nan 8.280 nan 0.000 0.520 117 S N 0.293 115.944 115.700 -0.081 0.000 2.383 117 S HA -0.083 4.391 4.470 0.005 0.000 0.227 117 S C 1.894 176.398 174.600 -0.161 0.000 1.026 117 S CA 1.030 59.133 58.200 -0.161 0.000 0.981 117 S CB 0.134 63.185 63.200 -0.249 0.000 0.818 117 S HN 0.360 nan 8.310 nan 0.000 0.472 118 K N -0.516 119.742 120.400 -0.236 0.000 2.361 118 K HA 0.092 4.416 4.320 0.005 0.000 0.196 118 K C 0.085 176.275 176.600 -0.683 0.000 1.039 118 K CA 0.557 56.550 56.287 -0.489 0.000 1.001 118 K CB 0.110 32.205 32.500 -0.676 0.000 0.795 118 K HN 0.488 nan 8.250 nan 0.000 0.495 119 H N 0.430 119.476 119.070 -0.041 0.000 2.716 119 H HA 0.185 4.743 4.556 0.002 0.000 0.230 119 H C -2.643 172.721 175.328 0.060 0.000 1.401 119 H CA -1.897 54.148 56.048 -0.005 0.000 1.168 119 H CB 0.442 30.184 29.762 -0.033 0.000 1.935 119 H HN 0.054 nan 8.280 nan 0.000 0.538 120 P HA 0.061 nan 4.420 nan 0.000 0.271 120 P C 1.201 178.580 177.300 0.131 0.000 1.220 120 P CA 1.046 64.227 63.100 0.135 0.000 0.768 120 P CB 1.188 32.921 31.700 0.054 0.000 0.848 121 G N 2.971 111.868 108.800 0.162 0.000 2.179 121 G HA2 -0.260 3.703 3.960 0.005 0.000 0.260 121 G HA3 -0.260 3.703 3.960 0.005 0.000 0.260 121 G C 0.485 175.461 174.900 0.128 0.000 0.977 121 G CA 0.507 45.678 45.100 0.119 0.000 0.641 121 G HN 0.576 nan 8.290 nan 0.000 0.533 122 D N -1.186 119.318 120.400 0.173 0.000 2.535 122 D HA 0.371 5.014 4.640 0.005 0.000 0.229 122 D C -0.299 176.125 176.300 0.206 0.000 1.238 122 D CA -0.512 53.579 54.000 0.152 0.000 0.824 122 D CB -0.034 40.847 40.800 0.135 0.000 1.045 122 D HN 0.133 nan 8.370 nan 0.000 0.500 123 F N 0.815 120.778 119.950 0.021 0.000 2.564 123 F HA 0.608 5.134 4.527 -0.002 0.000 0.368 123 F C 0.388 176.197 175.800 0.014 0.000 1.127 123 F CA -1.193 56.765 58.000 -0.070 0.000 1.170 123 F CB 0.387 39.217 39.000 -0.283 0.000 1.397 123 F HN -0.100 nan 8.300 nan 0.000 0.493 124 G N 1.922 110.720 108.800 -0.002 0.000 2.634 124 G HA2 0.384 4.347 3.960 0.005 0.000 0.255 124 G HA3 0.384 4.347 3.960 0.005 0.000 0.255 124 G C 0.849 175.637 174.900 -0.187 0.000 1.205 124 G CA -0.059 45.005 45.100 -0.060 0.000 0.884 124 G HN 0.819 nan 8.290 nan 0.000 0.549 125 A N 0.173 122.925 122.820 -0.113 0.000 1.902 125 A HA -0.098 4.226 4.320 0.005 0.000 0.217 125 A C 2.075 179.579 177.584 -0.132 0.000 1.181 125 A CA 2.307 54.269 52.037 -0.125 0.000 0.623 125 A CB -0.515 18.443 19.000 -0.069 0.000 0.818 125 A HN 0.709 nan 8.150 nan 0.000 0.443 126 D N 0.557 120.903 120.400 -0.091 0.000 2.117 126 D HA -0.042 4.601 4.640 0.005 0.000 0.197 126 D C 1.833 178.085 176.300 -0.080 0.000 0.987 126 D CA 1.610 55.569 54.000 -0.070 0.000 0.829 126 D CB -0.876 39.901 40.800 -0.037 0.000 0.961 126 D HN 0.383 nan 8.370 nan 0.000 0.460 127 A N 0.416 123.183 122.820 -0.089 0.000 1.902 127 A HA -0.237 4.086 4.320 0.005 0.000 0.217 127 A C 2.306 179.825 177.584 -0.108 0.000 1.181 127 A CA 1.922 53.947 52.037 -0.019 0.000 0.623 127 A CB -0.960 18.109 19.000 0.115 0.000 0.818 127 A HN 0.361 nan 8.150 nan 0.000 0.443 128 Q N -0.544 118.939 119.800 -0.528 0.000 2.084 128 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 128 Q C 2.058 177.975 176.000 -0.137 0.000 0.978 128 Q CA 1.753 57.243 55.803 -0.522 0.000 0.844 128 Q CB -0.569 27.803 28.738 -0.609 0.000 0.898 128 Q HN 0.575 nan 8.270 nan 0.000 0.426 129 G N 0.352 109.078 108.800 -0.123 0.000 2.446 129 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 129 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 129 G C 1.447 176.308 174.900 -0.065 0.000 1.168 129 G CA 1.077 46.133 45.100 -0.073 0.000 0.771 129 G HN 0.519 nan 8.290 nan 0.000 0.551 130 A N 0.086 122.867 122.820 -0.065 0.000 1.873 130 A HA 0.042 4.365 4.320 0.005 0.000 0.215 130 A C 2.342 179.882 177.584 -0.073 0.000 1.186 130 A CA 2.294 54.274 52.037 -0.096 0.000 0.616 130 A CB -0.398 18.557 19.000 -0.075 0.000 0.823 130 A HN 0.384 nan 8.150 nan 0.000 0.442 131 M N 0.127 119.750 119.600 0.039 0.000 2.159 131 M HA -0.095 4.389 4.480 0.005 0.000 0.263 131 M C 1.951 178.289 176.300 0.064 0.000 1.063 131 M CA 2.380 57.737 55.300 0.096 0.000 1.110 131 M CB -1.080 31.678 32.600 0.263 0.000 1.374 131 M HN 0.367 nan 8.290 nan 0.000 0.411 132 T N 0.455 115.043 114.554 0.057 0.000 2.708 132 T HA -0.150 4.203 4.350 0.005 0.000 0.266 132 T C 1.818 176.521 174.700 0.004 0.000 1.037 132 T CA 1.667 63.796 62.100 0.048 0.000 1.146 132 T CB -0.173 68.718 68.868 0.039 0.000 0.865 132 T HN 0.440 nan 8.240 nan 0.000 0.435 133 K N 0.989 121.356 120.400 -0.054 0.000 2.063 133 K HA -0.025 4.299 4.320 0.005 0.000 0.208 133 K C 2.645 179.180 176.600 -0.108 0.000 1.048 133 K CA 1.258 57.485 56.287 -0.099 0.000 0.928 133 K CB -0.287 32.106 32.500 -0.178 0.000 0.713 133 K HN 0.289 nan 8.250 nan 0.000 0.442 134 A N 1.275 124.007 122.820 -0.146 0.000 1.898 134 A HA -0.116 4.207 4.320 0.005 0.000 0.216 134 A C 2.096 179.719 177.584 0.065 0.000 1.181 134 A CA 1.207 53.190 52.037 -0.091 0.000 0.620 134 A CB -0.540 18.408 19.000 -0.087 0.000 0.819 134 A HN 0.156 nan 8.150 nan 0.000 0.442 135 L N -0.882 120.377 121.223 0.059 0.000 2.141 135 L HA -0.156 4.187 4.340 0.005 0.000 0.209 135 L C 2.520 179.495 176.870 0.174 0.000 1.094 135 L CA 1.337 56.252 54.840 0.125 0.000 0.763 135 L CB -0.522 41.600 42.059 0.104 0.000 0.908 135 L HN 0.453 nan 8.230 nan 0.000 0.437 136 E N 0.058 120.316 120.200 0.096 0.000 2.072 136 E HA -0.247 4.106 4.350 0.005 0.000 0.191 136 E C 2.094 178.736 176.600 0.070 0.000 0.985 136 E CA 0.995 57.435 56.400 0.067 0.000 0.801 136 E CB -0.107 29.610 29.700 0.029 0.000 0.750 136 E HN 0.241 nan 8.360 nan 0.000 0.452 137 L N 0.644 121.923 121.223 0.094 0.000 2.017 137 L HA -0.161 4.182 4.340 0.005 0.000 0.208 137 L C 2.101 179.076 176.870 0.175 0.000 1.073 137 L CA 1.554 56.473 54.840 0.132 0.000 0.745 137 L CB -0.590 41.576 42.059 0.178 0.000 0.894 137 L HN 0.096 nan 8.230 nan 0.000 0.432 138 F N 0.575 120.546 119.950 0.034 0.000 2.065 138 F HA -0.281 4.250 4.527 0.006 0.000 0.298 138 F C 2.771 178.506 175.800 -0.107 0.000 1.112 138 F CA 2.313 60.265 58.000 -0.080 0.000 1.212 138 F CB -0.460 38.488 39.000 -0.087 0.000 0.975 138 F HN 0.086 nan 8.300 nan 0.000 0.476 139 R N 0.481 120.894 120.500 -0.145 0.000 2.081 139 R HA -0.209 4.134 4.340 0.005 0.000 0.235 139 R C 2.405 178.551 176.300 -0.258 0.000 1.131 139 R CA 1.771 57.702 56.100 -0.282 0.000 0.960 139 R CB -0.722 29.540 30.300 -0.063 0.000 0.856 139 R HN 0.474 nan 8.270 nan 0.000 0.436 140 N N -0.051 118.573 118.700 -0.128 0.000 2.188 140 N HA -0.147 4.597 4.740 0.005 0.000 0.184 140 N C 0.671 176.115 175.510 -0.111 0.000 1.018 140 N CA 1.409 54.401 53.050 -0.096 0.000 0.858 140 N CB 0.006 38.474 38.487 -0.033 0.000 0.989 140 N HN 0.226 nan 8.380 nan 0.000 0.426 141 D N 0.890 121.227 120.400 -0.105 0.000 2.144 141 D HA -0.028 4.615 4.640 0.005 0.000 0.200 141 D C 2.030 178.214 176.300 -0.192 0.000 0.978 141 D CA 0.431 54.382 54.000 -0.082 0.000 0.833 141 D CB -0.114 40.714 40.800 0.046 0.000 0.961 141 D HN 0.371 nan 8.370 nan 0.000 0.470 142 I N 1.060 121.406 120.570 -0.374 0.000 2.226 142 I HA -0.255 3.919 4.170 0.005 0.000 0.245 142 I C 2.416 178.258 176.117 -0.458 0.000 1.100 142 I CA 0.958 61.964 61.300 -0.490 0.000 1.374 142 I CB -0.204 37.338 38.000 -0.764 0.000 1.057 142 I HN -0.070 nan 8.210 nan 0.000 0.413 143 A N 0.796 123.391 122.820 -0.375 0.000 1.940 143 A HA -0.206 4.118 4.320 0.005 0.000 0.219 143 A C 2.537 180.086 177.584 -0.059 0.000 1.176 143 A CA 1.939 53.843 52.037 -0.223 0.000 0.631 143 A CB -0.785 18.127 19.000 -0.147 0.000 0.814 143 A HN 0.452 nan 8.150 nan 0.000 0.446 144 A N -0.344 122.440 122.820 -0.060 0.000 1.902 144 A HA -0.135 4.188 4.320 0.005 0.000 0.217 144 A C 2.076 179.680 177.584 0.033 0.000 1.181 144 A CA 1.763 53.797 52.037 -0.006 0.000 0.623 144 A CB -0.308 18.686 19.000 -0.011 0.000 0.818 144 A HN 0.365 nan 8.150 nan 0.000 0.443 145 K N -0.919 119.496 120.400 0.025 0.000 2.057 145 K HA -0.096 4.228 4.320 0.005 0.000 0.206 145 K C 1.804 178.532 176.600 0.214 0.000 1.050 145 K CA 1.165 57.503 56.287 0.085 0.000 0.935 145 K CB -0.708 31.826 32.500 0.057 0.000 0.715 145 K HN 0.576 nan 8.250 nan 0.000 0.439 146 Y N 1.821 122.133 120.300 0.019 0.000 2.181 146 Y HA -0.166 4.388 4.550 0.006 0.000 0.288 146 Y C 2.496 178.443 175.900 0.078 0.000 1.146 146 Y CA 0.911 59.067 58.100 0.093 0.000 1.164 146 Y CB -0.590 37.953 38.460 0.138 0.000 0.982 146 Y HN 0.105 nan 8.280 nan 0.000 0.515 147 K N 0.589 121.108 120.400 0.200 0.000 2.057 147 K HA -0.248 4.076 4.320 0.005 0.000 0.207 147 K C 2.133 178.780 176.600 0.077 0.000 1.049 147 K CA 1.707 58.057 56.287 0.104 0.000 0.931 147 K CB -0.210 32.328 32.500 0.062 0.000 0.714 147 K HN 0.370 nan 8.250 nan 0.000 0.440 148 E N 0.575 120.820 120.200 0.075 0.000 2.070 148 E HA -0.219 4.134 4.350 0.005 0.000 0.197 148 E C 1.773 178.402 176.600 0.047 0.000 1.004 148 E CA 1.570 58.000 56.400 0.051 0.000 0.805 148 E CB -0.084 29.644 29.700 0.047 0.000 0.744 148 E HN 0.386 nan 8.360 nan 0.000 0.451 149 L N -0.617 120.645 121.223 0.064 0.000 2.554 149 L HA 0.142 4.485 4.340 0.005 0.000 0.226 149 L C 1.501 178.404 176.870 0.055 0.000 1.137 149 L CA 0.364 55.231 54.840 0.044 0.000 0.863 149 L CB -0.045 42.026 42.059 0.021 0.000 0.985 149 L HN 0.418 nan 8.230 nan 0.000 0.451 150 G N 0.556 109.394 108.800 0.063 0.000 2.198 150 G HA2 -0.353 3.610 3.960 0.005 0.000 0.260 150 G HA3 -0.353 3.610 3.960 0.005 0.000 0.260 150 G C 0.068 174.995 174.900 0.046 0.000 1.025 150 G CA -0.016 45.108 45.100 0.041 0.000 0.769 150 G HN 0.256 nan 8.290 nan 0.000 0.507 151 F N 0.599 120.484 119.950 -0.108 0.000 2.410 151 F HA 0.617 5.147 4.527 0.005 0.000 0.348 151 F C 1.018 176.721 175.800 -0.161 0.000 1.106 151 F CA -0.590 57.290 58.000 -0.201 0.000 1.163 151 F CB 1.192 39.938 39.000 -0.423 0.000 1.129 151 F HN 0.037 nan 8.300 nan 0.000 0.516 152 Q N 3.821 122.998 119.800 -1.038 0.000 2.534 152 Q HA 0.375 4.718 4.340 0.005 0.000 0.252 152 Q C 0.498 175.795 176.000 -1.172 0.000 0.850 152 Q CA 0.640 55.950 55.803 -0.821 0.000 0.974 152 Q CB 1.213 29.709 28.738 -0.403 0.000 1.205 152 Q HN 0.871 nan 8.270 nan 0.000 0.593 153 G N 0.000 107.994 108.800 -1.344 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.647 45.100 -0.756 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925