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 2v1g_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 0.000 174.850 174.900 -0.083 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 L N 1.345 122.474 121.223 -0.158 0.000 2.343 2 L HA 0.613 4.956 4.340 0.005 0.000 0.275 2 L C 1.358 178.126 176.870 -0.170 0.000 1.056 2 L CA -0.389 54.215 54.840 -0.394 0.000 0.804 2 L CB 1.641 42.978 42.059 -1.203 0.000 1.203 2 L HN 0.813 nan 8.230 nan 0.000 0.440 3 S N 0.023 115.643 115.700 -0.132 0.000 2.600 3 S HA 0.109 4.582 4.470 0.005 0.000 0.265 3 S C 0.684 175.337 174.600 0.089 0.000 1.325 3 S CA -0.566 57.633 58.200 -0.002 0.000 1.002 3 S CB 0.568 63.758 63.200 -0.018 0.000 0.921 3 S HN 0.621 nan 8.310 nan 0.000 0.554 4 D N 1.866 122.354 120.400 0.147 0.000 2.133 4 D HA -0.077 4.566 4.640 0.005 0.000 0.195 4 D C 2.099 178.485 176.300 0.144 0.000 0.997 4 D CA 1.809 55.923 54.000 0.189 0.000 0.840 4 D CB -1.081 39.792 40.800 0.122 0.000 0.947 4 D HN 0.791 nan 8.370 nan 0.000 0.452 5 G N 0.810 109.652 108.800 0.071 0.000 2.418 5 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 5 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 5 G C 1.561 176.477 174.900 0.026 0.000 1.158 5 G CA 0.634 45.761 45.100 0.045 0.000 0.771 5 G HN 0.307 nan 8.290 nan 0.000 0.545 6 E N -0.419 119.760 120.200 -0.035 0.000 2.072 6 E HA -0.129 4.224 4.350 0.005 0.000 0.191 6 E C 2.198 178.739 176.600 -0.097 0.000 0.985 6 E CA 0.766 57.093 56.400 -0.122 0.000 0.801 6 E CB -0.216 29.332 29.700 -0.253 0.000 0.750 6 E HN 0.711 nan 8.360 nan 0.000 0.452 7 W N 1.510 122.814 121.300 0.006 0.000 2.363 7 W HA -0.196 4.466 4.660 0.005 0.000 0.296 7 W C 2.603 179.129 176.519 0.011 0.000 1.212 7 W CA 0.958 58.305 57.345 0.003 0.000 1.260 7 W CB -0.040 29.419 29.460 -0.002 0.000 1.131 7 W HN 0.167 nan 8.180 nan 0.000 0.530 8 Q N 0.501 120.444 119.800 0.238 0.000 2.084 8 Q HA -0.276 4.067 4.340 0.005 0.000 0.202 8 Q C 2.098 178.170 176.000 0.121 0.000 0.978 8 Q CA 1.877 57.771 55.803 0.152 0.000 0.844 8 Q CB -0.222 28.578 28.738 0.104 0.000 0.898 8 Q HN 0.427 nan 8.270 nan 0.000 0.426 9 Q N -0.572 119.284 119.800 0.093 0.000 2.084 9 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 9 Q C 2.228 178.295 176.000 0.112 0.000 0.978 9 Q CA 1.676 57.525 55.803 0.078 0.000 0.844 9 Q CB -0.050 28.712 28.738 0.039 0.000 0.898 9 Q HN 0.248 nan 8.270 nan 0.000 0.426 10 V N 1.494 121.482 119.914 0.123 0.000 2.287 10 V HA -0.270 3.853 4.120 0.005 0.000 0.248 10 V C 2.175 178.392 176.094 0.206 0.000 1.053 10 V CA 1.717 64.115 62.300 0.163 0.000 1.027 10 V CB -0.518 31.419 31.823 0.190 0.000 0.646 10 V HN 0.361 nan 8.190 nan 0.000 0.447 11 L N -0.048 121.298 121.223 0.205 0.000 2.313 11 L HA -0.086 4.256 4.340 0.005 0.000 0.214 11 L C 2.317 179.286 176.870 0.165 0.000 1.119 11 L CA 1.327 56.282 54.840 0.192 0.000 0.809 11 L CB -0.671 41.473 42.059 0.140 0.000 0.933 11 L HN 0.427 nan 8.230 nan 0.000 0.449 12 N N 0.224 118.996 118.700 0.121 0.000 2.106 12 N HA -0.147 4.596 4.740 0.005 0.000 0.188 12 N C 1.771 177.306 175.510 0.041 0.000 1.029 12 N CA 1.134 54.227 53.050 0.071 0.000 0.848 12 N CB -0.034 38.488 38.487 0.058 0.000 1.007 12 N HN -0.033 nan 8.380 nan 0.000 0.423 13 V N 0.023 119.977 119.914 0.068 0.000 2.332 13 V HA -0.226 3.897 4.120 0.005 0.000 0.248 13 V C 1.995 178.056 176.094 -0.055 0.000 1.055 13 V CA 1.575 63.870 62.300 -0.009 0.000 1.038 13 V CB -0.748 31.116 31.823 0.068 0.000 0.651 13 V HN 0.532 nan 8.190 nan 0.000 0.450 14 W N 1.048 122.277 121.300 -0.118 0.000 2.374 14 W HA -0.136 4.529 4.660 0.007 0.000 0.288 14 W C 2.167 178.591 176.519 -0.158 0.000 1.218 14 W CA 1.358 58.619 57.345 -0.140 0.000 1.245 14 W CB -0.336 29.076 29.460 -0.078 0.000 1.126 14 W HN 0.398 nan 8.180 nan 0.000 0.545 15 G N 0.911 109.673 108.800 -0.062 0.000 2.450 15 G HA2 -0.308 3.655 3.960 0.005 0.000 0.220 15 G HA3 -0.308 3.655 3.960 0.005 0.000 0.220 15 G C 1.553 176.294 174.900 -0.265 0.000 1.130 15 G CA 0.994 46.014 45.100 -0.133 0.000 0.760 15 G HN 0.271 nan 8.290 nan 0.000 0.557 16 K N -0.016 120.177 120.400 -0.344 0.000 2.057 16 K HA 0.029 4.352 4.320 0.005 0.000 0.206 16 K C 2.524 178.778 176.600 -0.578 0.000 1.050 16 K CA 0.953 56.988 56.287 -0.421 0.000 0.935 16 K CB -0.261 31.849 32.500 -0.650 0.000 0.715 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 V N 2.145 121.515 119.914 -0.907 0.000 2.343 17 V HA -0.216 3.907 4.120 0.005 0.000 0.247 17 V C 1.896 177.457 176.094 -0.888 0.000 1.051 17 V CA 1.754 63.239 62.300 -1.359 0.000 1.036 17 V CB -0.467 30.342 31.823 -1.691 0.000 0.654 17 V HN 0.323 nan 8.190 nan 0.000 0.451 18 E N 0.284 120.057 120.200 -0.711 0.000 2.333 18 E HA -0.138 4.215 4.350 0.005 0.000 0.198 18 E C 2.189 178.661 176.600 -0.214 0.000 1.007 18 E CA 0.996 57.165 56.400 -0.385 0.000 0.845 18 E CB -0.244 29.312 29.700 -0.240 0.000 0.766 18 E HN 0.625 nan 8.360 nan 0.000 0.507 19 A N 1.145 123.846 122.820 -0.198 0.000 2.066 19 A HA -0.116 4.207 4.320 0.005 0.000 0.218 19 A C 0.971 178.534 177.584 -0.035 0.000 1.157 19 A CA 1.017 53.004 52.037 -0.083 0.000 0.670 19 A CB 0.333 19.305 19.000 -0.047 0.000 0.804 19 A HN 0.100 nan 8.150 nan 0.000 0.453 20 D N -1.733 118.653 120.400 -0.024 0.000 2.823 20 D HA 0.198 4.841 4.640 0.005 0.000 0.255 20 D C 0.294 176.643 176.300 0.082 0.000 1.257 20 D CA -0.486 53.548 54.000 0.058 0.000 0.803 20 D CB -0.249 40.624 40.800 0.121 0.000 1.384 20 D HN -0.002 nan 8.370 nan 0.000 0.541 21 I N 1.837 122.384 120.570 -0.039 0.000 2.226 21 I HA -0.055 4.117 4.170 0.005 0.000 0.245 21 I C 2.072 178.186 176.117 -0.004 0.000 1.100 21 I CA 1.836 63.093 61.300 -0.072 0.000 1.374 21 I CB 0.080 38.036 38.000 -0.074 0.000 1.057 21 I HN 0.357 nan 8.210 nan 0.000 0.413 22 A N 0.040 122.862 122.820 0.004 0.000 1.902 22 A HA -0.070 4.253 4.320 0.005 0.000 0.217 22 A C 2.416 179.995 177.584 -0.009 0.000 1.181 22 A CA 1.653 53.691 52.037 0.002 0.000 0.623 22 A CB -1.684 17.318 19.000 0.003 0.000 0.818 22 A HN 0.494 nan 8.150 nan 0.000 0.443 23 G N -1.269 107.524 108.800 -0.011 0.000 2.404 23 G HA2 -0.206 3.757 3.960 0.005 0.000 0.215 23 G HA3 -0.206 3.757 3.960 0.005 0.000 0.215 23 G C 1.390 176.221 174.900 -0.115 0.000 1.174 23 G CA 1.271 46.328 45.100 -0.073 0.000 0.780 23 G HN 0.677 nan 8.290 nan 0.000 0.537 24 H N 0.140 119.144 119.070 -0.111 0.000 2.353 24 H HA 0.037 4.595 4.556 0.004 0.000 0.300 24 H C 2.823 178.087 175.328 -0.106 0.000 1.090 24 H CA 1.413 57.387 56.048 -0.123 0.000 1.327 24 H CB -0.305 29.352 29.762 -0.175 0.000 1.383 24 H HN 0.358 nan 8.280 nan 0.000 0.508 25 G N -0.082 108.733 108.800 0.026 0.000 2.402 25 G HA2 -0.301 3.662 3.960 0.005 0.000 0.216 25 G HA3 -0.301 3.662 3.960 0.005 0.000 0.216 25 G C 1.567 176.427 174.900 -0.067 0.000 1.162 25 G CA 0.724 45.815 45.100 -0.016 0.000 0.777 25 G HN 0.424 nan 8.290 nan 0.000 0.539 26 Q N 0.225 119.981 119.800 -0.073 0.000 2.030 26 Q HA -0.168 4.175 4.340 0.005 0.000 0.204 26 Q C 2.380 178.297 176.000 -0.137 0.000 0.986 26 Q CA 1.809 57.545 55.803 -0.111 0.000 0.843 26 Q CB -0.225 28.461 28.738 -0.088 0.000 0.904 26 Q HN 0.629 nan 8.270 nan 0.000 0.420 27 E N -0.465 119.665 120.200 -0.116 0.000 2.106 27 E HA -0.146 4.207 4.350 0.005 0.000 0.192 27 E C 2.130 178.671 176.600 -0.099 0.000 0.984 27 E CA 1.206 57.541 56.400 -0.110 0.000 0.806 27 E CB 0.107 29.734 29.700 -0.121 0.000 0.750 27 E HN 0.215 nan 8.360 nan 0.000 0.458 28 V N 1.554 121.417 119.914 -0.085 0.000 2.295 28 V HA -0.257 3.866 4.120 0.005 0.000 0.246 28 V C 2.310 178.294 176.094 -0.183 0.000 1.049 28 V CA 1.483 63.740 62.300 -0.071 0.000 1.024 28 V CB -0.381 31.429 31.823 -0.022 0.000 0.648 28 V HN 0.266 nan 8.190 nan 0.000 0.447 29 L N -0.802 120.244 121.223 -0.294 0.000 2.056 29 L HA -0.165 4.178 4.340 0.005 0.000 0.207 29 L C 2.337 178.750 176.870 -0.762 0.000 1.078 29 L CA 1.595 56.041 54.840 -0.657 0.000 0.749 29 L CB -0.462 41.172 42.059 -0.707 0.000 0.901 29 L HN 0.275 nan 8.230 nan 0.000 0.433 30 I N -0.502 119.837 120.570 -0.384 0.000 2.315 30 I HA -0.272 3.901 4.170 0.005 0.000 0.248 30 I C 2.785 178.811 176.117 -0.152 0.000 1.117 30 I CA 0.819 61.995 61.300 -0.206 0.000 1.404 30 I CB -0.222 37.706 38.000 -0.120 0.000 1.071 30 I HN 0.217 nan 8.210 nan 0.000 0.419 31 R N 1.411 121.823 120.500 -0.146 0.000 2.073 31 R HA -0.201 4.142 4.340 0.005 0.000 0.234 31 R C 2.152 178.397 176.300 -0.091 0.000 1.134 31 R CA 1.645 57.680 56.100 -0.109 0.000 0.952 31 R CB -0.825 29.437 30.300 -0.063 0.000 0.850 31 R HN 0.244 nan 8.270 nan 0.000 0.433 32 L N -0.369 120.784 121.223 -0.117 0.000 1.989 32 L HA -0.084 4.259 4.340 0.005 0.000 0.211 32 L C 1.852 178.774 176.870 0.087 0.000 1.071 32 L CA 1.837 56.670 54.840 -0.012 0.000 0.749 32 L CB -0.673 41.300 42.059 -0.143 0.000 0.890 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N -0.150 119.783 119.950 -0.029 0.000 2.186 33 F HA -0.103 4.428 4.527 0.006 0.000 0.299 33 F C 2.714 178.461 175.800 -0.087 0.000 1.090 33 F CA 1.408 59.374 58.000 -0.055 0.000 1.307 33 F CB -1.891 37.044 39.000 -0.109 0.000 1.019 33 F HN 0.333 nan 8.300 nan 0.000 0.489 34 T N -2.981 111.615 114.554 0.071 0.000 2.942 34 T HA 0.060 4.413 4.350 0.005 0.000 0.265 34 T C 2.322 176.936 174.700 -0.143 0.000 1.062 34 T CA 1.063 63.142 62.100 -0.035 0.000 1.139 34 T CB -0.941 67.894 68.868 -0.055 0.000 0.883 34 T HN 0.229 nan 8.240 nan 0.000 0.468 35 G N 0.423 109.082 108.800 -0.234 0.000 2.464 35 G HA2 0.009 3.972 3.960 0.005 0.000 0.217 35 G HA3 0.009 3.972 3.960 0.005 0.000 0.217 35 G C 0.618 174.992 174.900 -0.878 0.000 1.138 35 G CA 0.100 44.869 45.100 -0.551 0.000 0.793 35 G HN 0.686 nan 8.290 nan 0.000 0.539 36 H N -0.431 118.525 119.070 -0.191 0.000 2.538 36 H HA 0.199 4.758 4.556 0.004 0.000 0.239 36 H C -2.102 173.176 175.328 -0.083 0.000 1.401 36 H CA -1.320 54.589 56.048 -0.232 0.000 1.499 36 H CB 1.797 31.273 29.762 -0.475 0.000 1.624 36 H HN 0.097 nan 8.280 nan 0.000 0.524 37 P HA -0.209 nan 4.420 nan 0.000 0.219 37 P C 1.817 179.139 177.300 0.037 0.000 1.146 37 P CA 1.155 64.268 63.100 0.021 0.000 0.808 37 P CB 0.399 32.094 31.700 -0.008 0.000 0.779 38 E N -0.013 120.219 120.200 0.054 0.000 2.209 38 E HA -0.195 4.157 4.350 0.005 0.000 0.196 38 E C 1.440 178.078 176.600 0.063 0.000 0.993 38 E CA 2.123 58.575 56.400 0.086 0.000 0.819 38 E CB -1.649 28.148 29.700 0.162 0.000 0.745 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.392 114.151 114.554 -0.019 0.000 2.904 39 T HA -0.095 4.258 4.350 0.005 0.000 0.267 39 T C 2.027 176.903 174.700 0.294 0.000 1.059 39 T CA 0.910 63.044 62.100 0.057 0.000 1.137 39 T CB -0.421 68.518 68.868 0.119 0.000 0.879 39 T HN 0.126 nan 8.240 nan 0.000 0.467 40 L N 1.339 122.607 121.223 0.076 0.000 2.131 40 L HA 0.001 4.344 4.340 0.005 0.000 0.210 40 L C 2.363 179.242 176.870 0.016 0.000 1.092 40 L CA 1.709 56.387 54.840 -0.270 0.000 0.759 40 L CB -0.620 41.175 42.059 -0.440 0.000 0.903 40 L HN 0.122 nan 8.230 nan 0.000 0.435 41 E N -0.287 119.956 120.200 0.073 0.000 2.338 41 E HA -0.136 4.217 4.350 0.005 0.000 0.197 41 E C 1.840 178.510 176.600 0.116 0.000 1.007 41 E CA 0.440 56.892 56.400 0.086 0.000 0.849 41 E CB -0.139 29.614 29.700 0.089 0.000 0.774 41 E HN 0.450 nan 8.360 nan 0.000 0.506 42 K N -0.157 120.342 120.400 0.166 0.000 2.432 42 K HA 0.028 4.351 4.320 0.005 0.000 0.196 42 K C 0.177 176.706 176.600 -0.118 0.000 1.038 42 K CA 0.189 56.511 56.287 0.059 0.000 0.986 42 K CB -0.042 32.515 32.500 0.095 0.000 0.782 42 K HN 0.078 nan 8.250 nan 0.000 0.485 43 F N 1.589 121.556 119.950 0.028 0.000 2.293 43 F HA 0.148 4.678 4.527 0.006 0.000 0.370 43 F C 0.998 176.742 175.800 -0.094 0.000 1.090 43 F CA -0.710 57.264 58.000 -0.043 0.000 1.133 43 F CB 1.093 40.132 39.000 0.065 0.000 1.360 43 F HN -0.151 nan 8.300 nan 0.000 0.489 44 D N 1.570 121.986 120.400 0.027 0.000 2.190 44 D HA -0.207 4.436 4.640 0.005 0.000 0.200 44 D C 1.981 178.275 176.300 -0.011 0.000 0.992 44 D CA 1.400 55.405 54.000 0.008 0.000 0.854 44 D CB 0.111 40.902 40.800 -0.016 0.000 0.936 44 D HN 0.555 nan 8.370 nan 0.000 0.462 45 K N -0.692 119.634 120.400 -0.123 0.000 2.487 45 K HA 0.019 4.342 4.320 0.005 0.000 0.192 45 K C 0.644 177.092 176.600 -0.254 0.000 1.027 45 K CA 0.440 56.588 56.287 -0.233 0.000 1.054 45 K CB 0.075 32.333 32.500 -0.404 0.000 0.824 45 K HN 0.016 nan 8.250 nan 0.000 0.510 46 F N 1.157 121.142 119.950 0.059 0.000 2.746 46 F HA 0.363 4.895 4.527 0.007 0.000 0.320 46 F C 1.351 176.971 175.800 -0.299 0.000 1.097 46 F CA -0.882 57.005 58.000 -0.188 0.000 1.195 46 F CB 0.482 39.254 39.000 -0.380 0.000 1.056 46 F HN -0.146 nan 8.300 nan 0.000 0.562 47 K N 0.445 120.864 120.400 0.031 0.000 2.160 47 K HA -0.201 4.122 4.320 0.005 0.000 0.206 47 K C 1.995 178.581 176.600 -0.024 0.000 1.047 47 K CA 1.666 57.946 56.287 -0.011 0.000 0.930 47 K CB -0.390 32.134 32.500 0.040 0.000 0.720 47 K HN 0.464 nan 8.250 nan 0.000 0.450 48 H N 0.071 119.151 119.070 0.016 0.000 2.546 48 H HA -0.000 4.559 4.556 0.005 0.000 0.277 48 H C 0.394 175.731 175.328 0.015 0.000 1.004 48 H CA 0.245 56.301 56.048 0.015 0.000 1.231 48 H CB -0.423 29.351 29.762 0.021 0.000 1.382 48 H HN 0.077 nan 8.280 nan 0.000 0.580 49 L N 2.669 123.553 121.223 -0.564 0.000 2.462 49 L HA 0.049 4.392 4.340 0.005 0.000 0.283 49 L C 0.834 177.602 176.870 -0.170 0.000 1.166 49 L CA -0.195 54.419 54.840 -0.376 0.000 0.964 49 L CB 0.534 42.364 42.059 -0.381 0.000 1.294 49 L HN 0.013 nan 8.230 nan 0.000 0.449 50 K N 0.880 121.230 120.400 -0.083 0.000 2.400 50 K HA 0.184 4.507 4.320 0.005 0.000 0.194 50 K C 0.395 176.971 176.600 -0.039 0.000 1.033 50 K CA 0.310 56.569 56.287 -0.046 0.000 1.021 50 K CB 0.464 32.958 32.500 -0.011 0.000 0.808 50 K HN 0.430 nan 8.250 nan 0.000 0.505 51 T N -0.397 114.132 114.554 -0.042 0.000 2.896 51 T HA 0.134 4.487 4.350 0.005 0.000 0.297 51 T C 0.826 175.504 174.700 -0.037 0.000 1.108 51 T CA -0.696 61.385 62.100 -0.032 0.000 1.004 51 T CB 2.717 71.573 68.868 -0.019 0.000 1.159 51 T HN 0.032 nan 8.240 nan 0.000 0.499 52 E N 0.950 121.131 120.200 -0.031 0.000 2.153 52 E HA -0.120 4.233 4.350 0.005 0.000 0.194 52 E C 2.087 178.670 176.600 -0.030 0.000 0.988 52 E CA 1.263 57.644 56.400 -0.031 0.000 0.811 52 E CB -0.124 29.557 29.700 -0.032 0.000 0.746 52 E HN 0.683 nan 8.360 nan 0.000 0.466 53 A N 1.190 123.996 122.820 -0.023 0.000 1.902 53 A HA -0.231 4.092 4.320 0.005 0.000 0.217 53 A C 1.933 179.509 177.584 -0.013 0.000 1.181 53 A CA 1.674 53.701 52.037 -0.017 0.000 0.623 53 A CB -0.495 18.498 19.000 -0.011 0.000 0.818 53 A HN 0.337 nan 8.150 nan 0.000 0.443 54 E N -0.657 119.536 120.200 -0.012 0.000 2.110 54 E HA -0.184 4.169 4.350 0.005 0.000 0.193 54 E C 2.103 178.692 176.600 -0.018 0.000 0.988 54 E CA 1.410 57.810 56.400 -0.001 0.000 0.804 54 E CB -0.286 29.413 29.700 -0.001 0.000 0.745 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.517 120.089 119.600 -0.046 0.000 2.080 55 M HA -0.194 4.289 4.480 0.005 0.000 0.260 55 M C 2.352 178.620 176.300 -0.053 0.000 1.068 55 M CA 1.350 56.611 55.300 -0.065 0.000 1.109 55 M CB -0.171 32.399 32.600 -0.051 0.000 1.342 55 M HN -0.130 nan 8.290 nan 0.000 0.405 56 K N 0.710 121.086 120.400 -0.040 0.000 2.148 56 K HA -0.028 4.295 4.320 0.005 0.000 0.204 56 K C 1.654 178.242 176.600 -0.020 0.000 1.050 56 K CA 1.511 57.775 56.287 -0.038 0.000 0.942 56 K CB -0.236 32.243 32.500 -0.035 0.000 0.724 56 K HN 0.290 nan 8.250 nan 0.000 0.446 57 A N -0.301 122.516 122.820 -0.004 0.000 2.208 57 A HA 0.071 4.394 4.320 0.005 0.000 0.209 57 A C 0.855 178.460 177.584 0.035 0.000 1.161 57 A CA 0.418 52.464 52.037 0.014 0.000 0.782 57 A CB -0.236 18.777 19.000 0.021 0.000 0.816 57 A HN 0.230 nan 8.150 nan 0.000 0.477 58 S N 0.498 116.220 115.700 0.038 0.000 2.422 58 S HA 0.190 4.663 4.470 0.005 0.000 0.283 58 S C 0.804 175.451 174.600 0.078 0.000 1.163 58 S CA -0.501 57.750 58.200 0.085 0.000 1.054 58 S CB 0.246 63.507 63.200 0.102 0.000 0.967 58 S HN 0.399 nan 8.310 nan 0.000 0.499 59 E N 3.732 123.988 120.200 0.093 0.000 2.208 59 E HA -0.094 4.259 4.350 0.005 0.000 0.193 59 E C 1.174 177.851 176.600 0.128 0.000 0.988 59 E CA 0.791 57.241 56.400 0.084 0.000 0.828 59 E CB -0.169 29.572 29.700 0.069 0.000 0.763 59 E HN 0.815 nan 8.360 nan 0.000 0.478 60 D N 0.335 120.849 120.400 0.191 0.000 2.178 60 D HA -0.120 4.523 4.640 0.005 0.000 0.202 60 D C 1.875 178.416 176.300 0.401 0.000 0.974 60 D CA 0.267 54.434 54.000 0.278 0.000 0.841 60 D CB 0.064 41.042 40.800 0.298 0.000 0.953 60 D HN 0.039 nan 8.370 nan 0.000 0.478 61 L N 0.819 122.211 121.223 0.281 0.000 2.056 61 L HA -0.054 4.289 4.340 0.005 0.000 0.207 61 L C 2.064 178.943 176.870 0.014 0.000 1.078 61 L CA 1.754 56.555 54.840 -0.065 0.000 0.749 61 L CB -0.571 41.253 42.059 -0.391 0.000 0.901 61 L HN -0.098 nan 8.230 nan 0.000 0.433 62 K N -0.418 120.003 120.400 0.036 0.000 2.057 62 K HA -0.252 4.071 4.320 0.005 0.000 0.207 62 K C 2.314 178.958 176.600 0.073 0.000 1.049 62 K CA 1.667 57.971 56.287 0.027 0.000 0.931 62 K CB -0.161 32.351 32.500 0.020 0.000 0.714 62 K HN 0.294 nan 8.250 nan 0.000 0.440 63 K N -0.412 120.064 120.400 0.127 0.000 2.032 63 K HA -0.258 4.065 4.320 0.005 0.000 0.209 63 K C 2.141 178.850 176.600 0.181 0.000 1.048 63 K CA 2.016 58.389 56.287 0.143 0.000 0.927 63 K CB -0.247 32.352 32.500 0.166 0.000 0.712 63 K HN 0.275 nan 8.250 nan 0.000 0.441 64 H N -0.494 118.690 119.070 0.191 0.000 2.389 64 H HA 0.005 4.563 4.556 0.005 0.000 0.299 64 H C 1.808 177.220 175.328 0.140 0.000 1.081 64 H CA 1.920 58.103 56.048 0.225 0.000 1.345 64 H CB -0.418 29.588 29.762 0.407 0.000 1.393 64 H HN 0.389 nan 8.280 nan 0.000 0.520 65 G N -1.187 107.646 108.800 0.055 0.000 2.440 65 G HA2 -0.273 3.690 3.960 0.005 0.000 0.218 65 G HA3 -0.273 3.690 3.960 0.005 0.000 0.218 65 G C 1.767 176.652 174.900 -0.025 0.000 1.154 65 G CA 1.291 46.377 45.100 -0.024 0.000 0.767 65 G HN 0.442 nan 8.290 nan 0.000 0.552 66 T N 0.735 115.289 114.554 0.001 0.000 2.746 66 T HA -0.108 4.245 4.350 0.005 0.000 0.267 66 T C 2.551 177.252 174.700 0.002 0.000 1.039 66 T CA 1.215 63.322 62.100 0.011 0.000 1.142 66 T CB -0.262 68.623 68.868 0.028 0.000 0.866 66 T HN 0.062 nan 8.240 nan 0.000 0.444 67 V N 1.164 121.059 119.914 -0.032 0.000 2.295 67 V HA -0.155 3.968 4.120 0.005 0.000 0.246 67 V C 2.642 178.700 176.094 -0.060 0.000 1.049 67 V CA 1.372 63.646 62.300 -0.043 0.000 1.024 67 V CB -0.661 31.126 31.823 -0.060 0.000 0.648 67 V HN 0.311 nan 8.190 nan 0.000 0.447 68 V N -0.297 119.531 119.914 -0.143 0.000 2.261 68 V HA -0.243 3.880 4.120 0.005 0.000 0.246 68 V C 2.252 178.364 176.094 0.029 0.000 1.047 68 V CA 2.028 64.296 62.300 -0.053 0.000 1.015 68 V CB -0.494 31.302 31.823 -0.045 0.000 0.642 68 V HN 0.437 nan 8.190 nan 0.000 0.446 69 L N -0.514 120.746 121.223 0.062 0.000 2.217 69 L HA -0.116 4.227 4.340 0.005 0.000 0.211 69 L C 2.569 179.589 176.870 0.250 0.000 1.107 69 L CA 1.480 56.435 54.840 0.193 0.000 0.783 69 L CB -0.917 41.231 42.059 0.148 0.000 0.919 69 L HN 0.379 nan 8.230 nan 0.000 0.442 70 T N 0.153 114.788 114.554 0.135 0.000 2.746 70 T HA -0.150 4.203 4.350 0.005 0.000 0.267 70 T C 2.058 176.800 174.700 0.071 0.000 1.039 70 T CA 1.361 63.535 62.100 0.124 0.000 1.142 70 T CB -0.128 68.785 68.868 0.075 0.000 0.866 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.314 124.158 122.820 0.041 0.000 1.877 71 A HA -0.002 4.321 4.320 0.005 0.000 0.216 71 A C 2.235 179.777 177.584 -0.070 0.000 1.186 71 A CA 1.254 53.298 52.037 0.011 0.000 0.620 71 A CB -0.829 18.197 19.000 0.042 0.000 0.822 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 L N 0.241 121.392 121.223 -0.121 0.000 2.046 72 L HA -0.028 4.315 4.340 0.005 0.000 0.208 72 L C 2.378 178.932 176.870 -0.526 0.000 1.077 72 L CA 2.350 56.976 54.840 -0.357 0.000 0.747 72 L CB -1.140 40.698 42.059 -0.369 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -1.134 107.404 108.800 -0.436 0.000 2.418 73 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 73 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 73 G C 1.526 176.193 174.900 -0.389 0.000 1.158 73 G CA 0.584 45.264 45.100 -0.700 0.000 0.771 73 G HN 0.599 nan 8.290 nan 0.000 0.545 74 G N 0.990 109.686 108.800 -0.173 0.000 2.418 74 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 74 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 74 G C 1.769 176.592 174.900 -0.130 0.000 1.158 74 G CA 0.821 45.856 45.100 -0.108 0.000 0.771 74 G HN 0.448 nan 8.290 nan 0.000 0.545 75 I N 0.329 120.807 120.570 -0.153 0.000 2.179 75 I HA -0.128 4.045 4.170 0.005 0.000 0.242 75 I C 2.715 178.762 176.117 -0.117 0.000 1.088 75 I CA 0.718 61.959 61.300 -0.097 0.000 1.357 75 I CB -0.213 37.722 38.000 -0.108 0.000 1.051 75 I HN 0.121 nan 8.210 nan 0.000 0.409 76 L N 0.438 121.495 121.223 -0.276 0.000 2.083 76 L HA -0.218 4.125 4.340 0.005 0.000 0.209 76 L C 2.365 179.077 176.870 -0.264 0.000 1.083 76 L CA 1.453 56.150 54.840 -0.238 0.000 0.752 76 L CB -0.606 41.177 42.059 -0.459 0.000 0.899 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.136 120.101 120.400 -0.271 0.000 2.442 77 K HA -0.104 4.219 4.320 0.005 0.000 0.198 77 K C 1.658 178.117 176.600 -0.235 0.000 1.042 77 K CA 0.551 56.708 56.287 -0.216 0.000 0.958 77 K CB 0.050 32.462 32.500 -0.146 0.000 0.766 77 K HN 0.162 nan 8.250 nan 0.000 0.474 78 K N 0.893 121.159 120.400 -0.223 0.000 2.459 78 K HA 0.009 4.332 4.320 0.005 0.000 0.193 78 K C 0.014 176.376 176.600 -0.397 0.000 1.030 78 K CA 0.306 56.474 56.287 -0.199 0.000 1.026 78 K CB 0.138 32.602 32.500 -0.059 0.000 0.809 78 K HN 0.078 nan 8.250 nan 0.000 0.504 79 K N -0.011 119.896 120.400 -0.821 0.000 3.148 79 K HA -0.254 4.069 4.320 0.005 0.000 0.267 79 K C 0.686 176.595 176.600 -1.151 0.000 0.996 79 K CA 0.269 55.421 56.287 -1.891 0.000 0.737 79 K CB -1.884 29.649 32.500 -1.611 0.000 1.308 79 K HN 0.507 nan 8.250 nan 0.000 0.470 80 G N -0.151 108.276 108.800 -0.621 0.000 2.268 80 G HA2 -0.313 3.650 3.960 0.005 0.000 0.240 80 G HA3 -0.313 3.650 3.960 0.005 0.000 0.240 80 G C -0.035 174.339 174.900 -0.876 0.000 1.010 80 G CA 0.271 45.028 45.100 -0.572 0.000 0.618 80 G HN 0.568 nan 8.290 nan 0.000 0.516 81 H N 1.582 120.405 119.070 -0.411 0.000 2.768 81 H HA 0.245 4.804 4.556 0.005 0.000 0.219 81 H C 1.245 176.480 175.328 -0.155 0.000 1.898 81 H CA 0.861 56.754 56.048 -0.259 0.000 1.313 81 H CB -0.825 28.827 29.762 -0.183 0.000 1.701 81 H HN 0.870 nan 8.280 nan 0.000 0.534 82 H N -0.878 118.202 119.070 0.016 0.000 2.662 82 H HA 0.101 4.660 4.556 0.004 0.000 0.268 82 H C 1.296 176.638 175.328 0.023 0.000 1.152 82 H CA -0.112 55.943 56.048 0.012 0.000 1.072 82 H CB 0.682 30.450 29.762 0.009 0.000 1.660 82 H HN 0.231 nan 8.280 nan 0.000 0.584 83 E N 2.733 123.066 120.200 0.222 0.000 2.070 83 E HA -0.208 4.145 4.350 0.005 0.000 0.197 83 E C 2.340 179.002 176.600 0.103 0.000 1.004 83 E CA 2.221 58.717 56.400 0.161 0.000 0.805 83 E CB -0.284 29.472 29.700 0.093 0.000 0.744 83 E HN 0.517 nan 8.360 nan 0.000 0.451 84 A N 0.005 122.874 122.820 0.082 0.000 1.933 84 A HA -0.174 4.149 4.320 0.005 0.000 0.218 84 A C 2.031 179.648 177.584 0.054 0.000 1.175 84 A CA 1.842 53.912 52.037 0.055 0.000 0.628 84 A CB -0.559 18.465 19.000 0.041 0.000 0.814 84 A HN 0.319 nan 8.150 nan 0.000 0.444 85 E N -0.661 119.579 120.200 0.066 0.000 2.112 85 E HA 0.025 4.378 4.350 0.005 0.000 0.190 85 E C 1.900 178.524 176.600 0.040 0.000 0.979 85 E CA 0.789 57.220 56.400 0.052 0.000 0.814 85 E CB -0.193 29.538 29.700 0.053 0.000 0.762 85 E HN 0.601 nan 8.360 nan 0.000 0.460 86 L N 0.506 121.744 121.223 0.025 0.000 2.162 86 L HA -0.004 4.339 4.340 0.005 0.000 0.205 86 L C 2.220 179.077 176.870 -0.021 0.000 1.086 86 L CA 1.064 55.878 54.840 -0.042 0.000 0.778 86 L CB -0.040 41.911 42.059 -0.179 0.000 0.928 86 L HN -0.015 nan 8.230 nan 0.000 0.446 87 K N 0.293 120.701 120.400 0.014 0.000 2.020 87 K HA -0.176 4.147 4.320 0.005 0.000 0.212 87 K C -0.620 175.998 176.600 0.030 0.000 1.050 87 K CA 2.076 58.375 56.287 0.020 0.000 0.929 87 K CB -1.080 31.438 32.500 0.030 0.000 0.714 87 K HN 0.292 nan 8.250 nan 0.000 0.443 88 P HA -0.172 nan 4.420 nan 0.000 0.217 88 P C 1.599 178.950 177.300 0.085 0.000 1.150 88 P CA 1.323 64.452 63.100 0.049 0.000 0.832 88 P CB -0.055 31.675 31.700 0.051 0.000 0.787 89 L N -0.692 120.587 121.223 0.094 0.000 2.056 89 L HA -0.113 4.230 4.340 0.005 0.000 0.207 89 L C 2.748 179.716 176.870 0.163 0.000 1.078 89 L CA 1.496 56.429 54.840 0.155 0.000 0.749 89 L CB -1.040 41.067 42.059 0.080 0.000 0.901 89 L HN -0.051 nan 8.230 nan 0.000 0.433 90 A N -0.525 122.330 122.820 0.058 0.000 1.902 90 A HA -0.253 4.070 4.320 0.005 0.000 0.217 90 A C 2.169 179.864 177.584 0.185 0.000 1.181 90 A CA 1.552 53.653 52.037 0.108 0.000 0.623 90 A CB -0.437 18.576 19.000 0.021 0.000 0.818 90 A HN 0.485 nan 8.150 nan 0.000 0.443 91 Q N -0.893 118.956 119.800 0.082 0.000 2.123 91 Q HA -0.106 4.237 4.340 0.005 0.000 0.199 91 Q C 2.430 178.389 176.000 -0.068 0.000 0.966 91 Q CA 1.416 57.216 55.803 -0.006 0.000 0.845 91 Q CB -0.234 28.496 28.738 -0.014 0.000 0.907 91 Q HN 0.680 nan 8.270 nan 0.000 0.439 92 S N 0.001 115.702 115.700 0.002 0.000 2.368 92 S HA -0.183 4.290 4.470 0.005 0.000 0.224 92 S C 1.615 176.084 174.600 -0.219 0.000 1.029 92 S CA 1.202 59.330 58.200 -0.120 0.000 0.988 92 S CB -0.084 63.134 63.200 0.030 0.000 0.838 92 S HN 0.435 nan 8.310 nan 0.000 0.462 93 H N 0.723 119.791 119.070 -0.003 0.000 2.428 93 H HA 0.301 4.860 4.556 0.005 0.000 0.296 93 H C 2.269 177.447 175.328 -0.249 0.000 1.062 93 H CA 1.267 57.360 56.048 0.075 0.000 1.350 93 H CB -0.395 29.506 29.762 0.231 0.000 1.403 93 H HN 0.491 nan 8.280 nan 0.000 0.533 94 A N -0.063 122.489 122.820 -0.448 0.000 1.843 94 A HA -0.135 4.188 4.320 0.005 0.000 0.213 94 A C 2.505 179.425 177.584 -1.107 0.000 1.202 94 A CA 1.933 53.119 52.037 -1.418 0.000 0.607 94 A CB -0.956 17.210 19.000 -1.391 0.000 0.847 94 A HN 0.542 nan 8.150 nan 0.000 0.445 95 T N -2.234 111.960 114.554 -0.601 0.000 2.851 95 T HA -0.032 4.321 4.350 0.005 0.000 0.262 95 T C 1.912 176.404 174.700 -0.345 0.000 1.043 95 T CA 1.647 63.505 62.100 -0.402 0.000 1.140 95 T CB -0.124 68.588 68.868 -0.261 0.000 0.872 95 T HN 0.429 nan 8.240 nan 0.000 0.446 96 K N -0.318 119.829 120.400 -0.421 0.000 2.141 96 K HA 0.026 4.349 4.320 0.005 0.000 0.202 96 K C 2.331 178.683 176.600 -0.414 0.000 1.045 96 K CA 0.576 56.590 56.287 -0.455 0.000 0.971 96 K CB 0.062 32.174 32.500 -0.648 0.000 0.795 96 K HN 0.383 nan 8.250 nan 0.000 0.459 97 H N 1.086 120.000 119.070 -0.259 0.000 2.562 97 H HA 0.156 4.715 4.556 0.005 0.000 0.267 97 H C -0.122 175.106 175.328 -0.167 0.000 0.959 97 H CA 0.520 56.418 56.048 -0.250 0.000 1.204 97 H CB 0.534 30.068 29.762 -0.380 0.000 1.430 97 H HN 0.090 nan 8.280 nan 0.000 0.545 98 K N 0.616 120.932 120.400 -0.139 0.000 3.244 98 K HA -0.130 4.193 4.320 0.005 0.000 0.270 98 K C -0.613 176.102 176.600 0.192 0.000 1.016 98 K CA 0.249 56.526 56.287 -0.016 0.000 0.754 98 K CB -2.052 30.499 32.500 0.085 0.000 1.326 98 K HN 0.244 nan 8.250 nan 0.000 0.465 99 I N 2.082 122.749 120.570 0.162 0.000 2.306 99 I HA 0.187 4.360 4.170 0.005 0.000 0.288 99 I C -1.678 174.648 176.117 0.348 0.000 1.036 99 I CA -2.729 58.724 61.300 0.255 0.000 1.221 99 I CB 0.469 38.697 38.000 0.381 0.000 1.385 99 I HN -0.084 nan 8.210 nan 0.000 0.472 100 P HA 0.078 nan 4.420 nan 0.000 0.269 100 P C 1.218 178.548 177.300 0.051 0.000 1.215 100 P CA -0.230 62.834 63.100 -0.060 0.000 0.780 100 P CB 1.441 32.864 31.700 -0.462 0.000 0.898 101 I N 1.812 122.476 120.570 0.158 0.000 2.423 101 I HA -0.263 3.910 4.170 0.005 0.000 0.254 101 I C 2.179 178.224 176.117 -0.120 0.000 1.151 101 I CA 1.787 63.087 61.300 0.000 0.000 1.421 101 I CB -0.511 37.451 38.000 -0.064 0.000 1.079 101 I HN 0.252 nan 8.210 nan 0.000 0.431 102 K N 0.008 120.288 120.400 -0.201 0.000 2.113 102 K HA -0.244 4.079 4.320 0.005 0.000 0.208 102 K C 1.892 178.141 176.600 -0.585 0.000 1.047 102 K CA 1.907 57.956 56.287 -0.396 0.000 0.928 102 K CB -0.484 31.796 32.500 -0.367 0.000 0.716 102 K HN 0.377 nan 8.250 nan 0.000 0.446 103 Y N 0.287 120.340 120.300 -0.412 0.000 2.373 103 Y HA -0.003 4.550 4.550 0.005 0.000 0.293 103 Y C 1.864 177.738 175.900 -0.044 0.000 1.129 103 Y CA 0.535 58.512 58.100 -0.204 0.000 1.226 103 Y CB -0.464 38.073 38.460 0.128 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.325 120.960 121.223 0.103 0.000 2.156 104 L HA -0.145 4.197 4.340 0.005 0.000 0.208 104 L C 2.438 179.350 176.870 0.070 0.000 1.095 104 L CA 1.301 56.199 54.840 0.097 0.000 0.770 104 L CB -0.423 41.628 42.059 -0.014 0.000 0.914 104 L HN 0.175 nan 8.230 nan 0.000 0.439 105 E N 0.572 120.748 120.200 -0.041 0.000 2.051 105 E HA -0.230 4.123 4.350 0.005 0.000 0.192 105 E C 2.230 178.902 176.600 0.121 0.000 0.991 105 E CA 1.434 57.830 56.400 -0.007 0.000 0.799 105 E CB -0.020 29.618 29.700 -0.103 0.000 0.748 105 E HN 0.297 nan 8.360 nan 0.000 0.449 106 F N 1.113 121.072 119.950 0.014 0.000 2.095 106 F HA -0.174 4.356 4.527 0.005 0.000 0.298 106 F C 2.449 178.268 175.800 0.031 0.000 1.104 106 F CA 0.847 58.797 58.000 -0.085 0.000 1.232 106 F CB -0.843 37.938 39.000 -0.366 0.000 0.987 106 F HN 0.135 nan 8.300 nan 0.000 0.475 107 I N -1.016 119.715 120.570 0.269 0.000 2.439 107 I HA -0.241 3.932 4.170 0.005 0.000 0.251 107 I C 2.240 178.464 176.117 0.179 0.000 1.139 107 I CA 0.802 62.224 61.300 0.203 0.000 1.438 107 I CB -0.197 37.926 38.000 0.204 0.000 1.085 107 I HN 0.008 nan 8.210 nan 0.000 0.427 108 S N 0.744 116.556 115.700 0.187 0.000 2.356 108 S HA -0.204 4.269 4.470 0.005 0.000 0.223 108 S C 1.522 176.227 174.600 0.174 0.000 1.032 108 S CA 1.620 59.921 58.200 0.169 0.000 1.005 108 S CB -0.345 62.955 63.200 0.167 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.736 122.251 120.400 0.192 0.000 2.117 109 D HA -0.021 4.622 4.640 0.005 0.000 0.197 109 D C 2.123 178.548 176.300 0.208 0.000 0.987 109 D CA 1.222 55.344 54.000 0.204 0.000 0.829 109 D CB -0.510 40.422 40.800 0.220 0.000 0.961 109 D HN 0.382 nan 8.370 nan 0.000 0.460 110 A N 0.613 123.543 122.820 0.184 0.000 1.933 110 A HA -0.152 4.171 4.320 0.005 0.000 0.218 110 A C 2.372 180.055 177.584 0.166 0.000 1.175 110 A CA 0.919 53.049 52.037 0.155 0.000 0.628 110 A CB -0.707 18.352 19.000 0.099 0.000 0.814 110 A HN 0.209 nan 8.150 nan 0.000 0.444 111 I N -0.059 120.599 120.570 0.145 0.000 2.226 111 I HA -0.236 3.936 4.170 0.005 0.000 0.245 111 I C 2.169 178.360 176.117 0.123 0.000 1.100 111 I CA 0.887 62.258 61.300 0.120 0.000 1.374 111 I CB -0.253 37.817 38.000 0.117 0.000 1.057 111 I HN 0.253 nan 8.210 nan 0.000 0.413 112 I N 0.291 120.976 120.570 0.191 0.000 2.226 112 I HA -0.327 3.846 4.170 0.005 0.000 0.245 112 I C 2.602 178.904 176.117 0.308 0.000 1.100 112 I CA 1.910 63.375 61.300 0.275 0.000 1.374 112 I CB -1.591 36.606 38.000 0.328 0.000 1.057 112 I HN 0.355 nan 8.210 nan 0.000 0.413 113 H N 0.893 120.085 119.070 0.204 0.000 2.321 113 H HA -0.106 4.456 4.556 0.010 0.000 0.300 113 H C 2.200 177.608 175.328 0.133 0.000 1.087 113 H CA 1.970 58.132 56.048 0.189 0.000 1.319 113 H CB -0.011 29.820 29.762 0.115 0.000 1.379 113 H HN 0.020 nan 8.280 nan 0.000 0.501 114 V N 0.562 120.558 119.914 0.137 0.000 2.407 114 V HA -0.230 3.893 4.120 0.005 0.000 0.248 114 V C 2.622 178.688 176.094 -0.046 0.000 1.055 114 V CA 1.683 63.997 62.300 0.024 0.000 1.049 114 V CB -0.576 31.272 31.823 0.042 0.000 0.662 114 V HN 0.410 nan 8.190 nan 0.000 0.455 115 L N -0.997 120.182 121.223 -0.074 0.000 2.046 115 L HA -0.198 4.145 4.340 0.005 0.000 0.208 115 L C 2.676 179.473 176.870 -0.123 0.000 1.077 115 L CA 1.599 56.303 54.840 -0.227 0.000 0.747 115 L CB -0.821 40.689 42.059 -0.914 0.000 0.896 115 L HN 0.405 nan 8.230 nan 0.000 0.432 116 H N -1.466 117.634 119.070 0.050 0.000 2.357 116 H HA -0.129 4.427 4.556 -0.001 0.000 0.301 116 H C 2.598 177.883 175.328 -0.071 0.000 1.082 116 H CA 1.696 57.801 56.048 0.096 0.000 1.342 116 H CB -0.034 29.774 29.762 0.077 0.000 1.389 116 H HN 0.252 nan 8.280 nan 0.000 0.511 117 S N 0.323 115.966 115.700 -0.094 0.000 2.383 117 S HA -0.087 4.386 4.470 0.005 0.000 0.227 117 S C 1.880 176.373 174.600 -0.179 0.000 1.026 117 S CA 1.069 59.169 58.200 -0.165 0.000 0.981 117 S CB 0.123 63.191 63.200 -0.220 0.000 0.818 117 S HN 0.363 nan 8.310 nan 0.000 0.472 118 K N -0.553 119.680 120.400 -0.279 0.000 2.361 118 K HA 0.097 4.420 4.320 0.005 0.000 0.196 118 K C 0.047 176.201 176.600 -0.743 0.000 1.039 118 K CA 0.504 56.460 56.287 -0.551 0.000 1.001 118 K CB 0.134 32.167 32.500 -0.778 0.000 0.795 118 K HN 0.482 nan 8.250 nan 0.000 0.495 119 H N 0.419 119.463 119.070 -0.044 0.000 2.716 119 H HA 0.187 4.744 4.556 0.002 0.000 0.230 119 H C -2.654 172.710 175.328 0.059 0.000 1.401 119 H CA -1.961 54.084 56.048 -0.005 0.000 1.168 119 H CB 0.384 30.126 29.762 -0.033 0.000 1.935 119 H HN 0.051 nan 8.280 nan 0.000 0.538 120 P HA 0.070 nan 4.420 nan 0.000 0.271 120 P C 1.213 178.590 177.300 0.127 0.000 1.220 120 P CA 1.050 64.228 63.100 0.129 0.000 0.768 120 P CB 1.178 32.908 31.700 0.050 0.000 0.848 121 G N 3.038 111.932 108.800 0.157 0.000 2.179 121 G HA2 -0.267 3.695 3.960 0.005 0.000 0.260 121 G HA3 -0.267 3.695 3.960 0.005 0.000 0.260 121 G C 0.489 175.462 174.900 0.122 0.000 0.977 121 G CA 0.537 45.706 45.100 0.114 0.000 0.641 121 G HN 0.582 nan 8.290 nan 0.000 0.533 122 D N -1.199 119.301 120.400 0.167 0.000 2.538 122 D HA 0.384 5.027 4.640 0.005 0.000 0.231 122 D C -0.282 176.143 176.300 0.208 0.000 1.229 122 D CA -0.530 53.560 54.000 0.150 0.000 0.828 122 D CB -0.048 40.831 40.800 0.133 0.000 1.035 122 D HN 0.143 nan 8.370 nan 0.000 0.495 123 F N 0.729 120.690 119.950 0.017 0.000 2.691 123 F HA 0.612 5.137 4.527 -0.003 0.000 0.371 123 F C 0.331 176.133 175.800 0.003 0.000 1.159 123 F CA -1.128 56.829 58.000 -0.072 0.000 1.174 123 F CB 0.441 39.283 39.000 -0.263 0.000 1.419 123 F HN -0.096 nan 8.300 nan 0.000 0.514 124 G N 1.884 110.654 108.800 -0.050 0.000 2.651 124 G HA2 0.402 4.365 3.960 0.005 0.000 0.260 124 G HA3 0.402 4.365 3.960 0.005 0.000 0.260 124 G C 0.839 175.612 174.900 -0.211 0.000 1.216 124 G CA -0.098 44.950 45.100 -0.087 0.000 0.913 124 G HN 0.816 nan 8.290 nan 0.000 0.535 125 A N 0.068 122.813 122.820 -0.125 0.000 1.902 125 A HA -0.100 4.223 4.320 0.005 0.000 0.217 125 A C 2.063 179.563 177.584 -0.141 0.000 1.181 125 A CA 2.350 54.308 52.037 -0.132 0.000 0.623 125 A CB -0.560 18.396 19.000 -0.073 0.000 0.818 125 A HN 0.702 nan 8.150 nan 0.000 0.443 126 D N 0.574 120.913 120.400 -0.101 0.000 2.117 126 D HA -0.047 4.596 4.640 0.005 0.000 0.197 126 D C 1.835 178.079 176.300 -0.094 0.000 0.987 126 D CA 1.629 55.581 54.000 -0.079 0.000 0.829 126 D CB -0.900 39.873 40.800 -0.045 0.000 0.961 126 D HN 0.387 nan 8.370 nan 0.000 0.460 127 A N 0.378 123.131 122.820 -0.113 0.000 1.902 127 A HA -0.252 4.071 4.320 0.005 0.000 0.217 127 A C 2.302 179.793 177.584 -0.155 0.000 1.181 127 A CA 1.997 54.002 52.037 -0.053 0.000 0.623 127 A CB -0.987 18.054 19.000 0.068 0.000 0.818 127 A HN 0.370 nan 8.150 nan 0.000 0.443 128 Q N -0.597 118.860 119.800 -0.572 0.000 2.084 128 Q HA -0.116 4.227 4.340 0.005 0.000 0.202 128 Q C 2.049 177.965 176.000 -0.140 0.000 0.978 128 Q CA 1.723 57.208 55.803 -0.532 0.000 0.844 128 Q CB -0.556 27.841 28.738 -0.568 0.000 0.898 128 Q HN 0.573 nan 8.270 nan 0.000 0.426 129 G N 0.277 109.001 108.800 -0.127 0.000 2.446 129 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 129 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 129 G C 1.438 176.298 174.900 -0.067 0.000 1.168 129 G CA 0.968 46.024 45.100 -0.074 0.000 0.771 129 G HN 0.510 nan 8.290 nan 0.000 0.551 130 A N 0.153 122.932 122.820 -0.069 0.000 1.873 130 A HA 0.060 4.383 4.320 0.005 0.000 0.215 130 A C 2.333 179.873 177.584 -0.074 0.000 1.186 130 A CA 2.232 54.210 52.037 -0.098 0.000 0.616 130 A CB -0.390 18.564 19.000 -0.077 0.000 0.823 130 A HN 0.377 nan 8.150 nan 0.000 0.442 131 M N 0.143 119.766 119.600 0.039 0.000 2.159 131 M HA -0.096 4.387 4.480 0.005 0.000 0.263 131 M C 1.957 178.297 176.300 0.067 0.000 1.063 131 M CA 2.389 57.748 55.300 0.099 0.000 1.110 131 M CB -1.053 31.709 32.600 0.269 0.000 1.374 131 M HN 0.369 nan 8.290 nan 0.000 0.411 132 T N 0.455 115.046 114.554 0.062 0.000 2.684 132 T HA -0.164 4.189 4.350 0.005 0.000 0.267 132 T C 1.835 176.538 174.700 0.006 0.000 1.036 132 T CA 1.710 63.841 62.100 0.051 0.000 1.148 132 T CB -0.196 68.698 68.868 0.042 0.000 0.863 132 T HN 0.441 nan 8.240 nan 0.000 0.436 133 K N 0.887 121.255 120.400 -0.053 0.000 2.063 133 K HA -0.014 4.309 4.320 0.005 0.000 0.208 133 K C 2.644 179.178 176.600 -0.110 0.000 1.048 133 K CA 1.227 57.454 56.287 -0.099 0.000 0.928 133 K CB -0.278 32.114 32.500 -0.180 0.000 0.713 133 K HN 0.292 nan 8.250 nan 0.000 0.442 134 A N 1.199 123.931 122.820 -0.146 0.000 1.898 134 A HA -0.112 4.210 4.320 0.005 0.000 0.216 134 A C 2.076 179.699 177.584 0.065 0.000 1.181 134 A CA 1.191 53.172 52.037 -0.093 0.000 0.620 134 A CB -0.509 18.439 19.000 -0.088 0.000 0.819 134 A HN 0.158 nan 8.150 nan 0.000 0.442 135 L N -0.892 120.367 121.223 0.061 0.000 2.156 135 L HA -0.145 4.198 4.340 0.005 0.000 0.208 135 L C 2.519 179.494 176.870 0.175 0.000 1.095 135 L CA 1.264 56.181 54.840 0.128 0.000 0.770 135 L CB -0.498 41.626 42.059 0.108 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.054 120.312 120.200 0.097 0.000 2.072 136 E HA -0.250 4.103 4.350 0.005 0.000 0.191 136 E C 2.091 178.734 176.600 0.072 0.000 0.985 136 E CA 1.015 57.455 56.400 0.067 0.000 0.801 136 E CB -0.109 29.609 29.700 0.030 0.000 0.750 136 E HN 0.236 nan 8.360 nan 0.000 0.452 137 L N 0.664 121.945 121.223 0.097 0.000 2.017 137 L HA -0.165 4.177 4.340 0.005 0.000 0.208 137 L C 2.105 179.088 176.870 0.188 0.000 1.073 137 L CA 1.567 56.490 54.840 0.138 0.000 0.745 137 L CB -0.613 41.554 42.059 0.180 0.000 0.894 137 L HN 0.092 nan 8.230 nan 0.000 0.432 138 F N 0.576 120.551 119.950 0.042 0.000 2.069 138 F HA -0.274 4.257 4.527 0.006 0.000 0.298 138 F C 2.776 178.514 175.800 -0.103 0.000 1.113 138 F CA 2.306 60.263 58.000 -0.073 0.000 1.214 138 F CB -0.446 38.506 39.000 -0.081 0.000 0.978 138 F HN 0.099 nan 8.300 nan 0.000 0.474 139 R N 0.433 120.861 120.500 -0.121 0.000 2.081 139 R HA -0.198 4.145 4.340 0.005 0.000 0.235 139 R C 2.396 178.544 176.300 -0.254 0.000 1.131 139 R CA 1.723 57.660 56.100 -0.272 0.000 0.960 139 R CB -0.709 29.553 30.300 -0.063 0.000 0.856 139 R HN 0.455 nan 8.270 nan 0.000 0.436 140 N N 0.001 118.627 118.700 -0.124 0.000 2.188 140 N HA -0.144 4.599 4.740 0.005 0.000 0.184 140 N C 0.651 176.099 175.510 -0.104 0.000 1.018 140 N CA 1.366 54.360 53.050 -0.093 0.000 0.858 140 N CB 0.008 38.477 38.487 -0.031 0.000 0.989 140 N HN 0.226 nan 8.380 nan 0.000 0.426 141 D N 0.915 121.260 120.400 -0.093 0.000 2.144 141 D HA -0.035 4.608 4.640 0.005 0.000 0.200 141 D C 2.030 178.224 176.300 -0.177 0.000 0.978 141 D CA 0.445 54.403 54.000 -0.069 0.000 0.833 141 D CB -0.109 40.729 40.800 0.063 0.000 0.961 141 D HN 0.376 nan 8.370 nan 0.000 0.470 142 I N 1.072 121.428 120.570 -0.356 0.000 2.226 142 I HA -0.255 3.918 4.170 0.005 0.000 0.245 142 I C 2.440 178.297 176.117 -0.433 0.000 1.100 142 I CA 0.949 61.972 61.300 -0.462 0.000 1.374 142 I CB -0.219 37.340 38.000 -0.735 0.000 1.057 142 I HN -0.073 nan 8.210 nan 0.000 0.413 143 A N 0.851 123.447 122.820 -0.373 0.000 1.917 143 A HA -0.239 4.084 4.320 0.005 0.000 0.219 143 A C 2.536 180.087 177.584 -0.055 0.000 1.182 143 A CA 2.072 53.973 52.037 -0.226 0.000 0.633 143 A CB -0.846 18.064 19.000 -0.150 0.000 0.819 143 A HN 0.459 nan 8.150 nan 0.000 0.448 144 A N -0.452 122.336 122.820 -0.053 0.000 1.933 144 A HA -0.135 4.188 4.320 0.005 0.000 0.218 144 A C 2.078 179.687 177.584 0.041 0.000 1.175 144 A CA 1.750 53.788 52.037 0.001 0.000 0.628 144 A CB -0.308 18.690 19.000 -0.003 0.000 0.814 144 A HN 0.384 nan 8.150 nan 0.000 0.444 145 K N -0.962 119.462 120.400 0.040 0.000 2.097 145 K HA -0.097 4.225 4.320 0.005 0.000 0.205 145 K C 1.792 178.521 176.600 0.216 0.000 1.050 145 K CA 1.153 57.499 56.287 0.097 0.000 0.938 145 K CB -0.678 31.869 32.500 0.078 0.000 0.718 145 K HN 0.573 nan 8.250 nan 0.000 0.442 146 Y N 1.855 122.165 120.300 0.016 0.000 2.165 146 Y HA -0.168 4.385 4.550 0.005 0.000 0.286 146 Y C 2.502 178.447 175.900 0.075 0.000 1.155 146 Y CA 0.940 59.091 58.100 0.086 0.000 1.164 146 Y CB -0.538 37.998 38.460 0.127 0.000 0.978 146 Y HN 0.099 nan 8.280 nan 0.000 0.513 147 K N 0.555 121.074 120.400 0.198 0.000 2.057 147 K HA -0.237 4.086 4.320 0.005 0.000 0.207 147 K C 2.127 178.772 176.600 0.076 0.000 1.049 147 K CA 1.618 57.968 56.287 0.105 0.000 0.931 147 K CB -0.189 32.349 32.500 0.064 0.000 0.714 147 K HN 0.361 nan 8.250 nan 0.000 0.440 148 E N 0.603 120.847 120.200 0.073 0.000 2.086 148 E HA -0.220 4.133 4.350 0.005 0.000 0.200 148 E C 1.788 178.415 176.600 0.043 0.000 1.012 148 E CA 1.572 58.001 56.400 0.049 0.000 0.812 148 E CB -0.083 29.645 29.700 0.046 0.000 0.743 148 E HN 0.373 nan 8.360 nan 0.000 0.453 149 L N -0.610 120.647 121.223 0.057 0.000 2.552 149 L HA 0.115 4.457 4.340 0.005 0.000 0.227 149 L C 1.505 178.404 176.870 0.050 0.000 1.146 149 L CA 0.379 55.241 54.840 0.036 0.000 0.858 149 L CB -0.101 41.962 42.059 0.006 0.000 0.969 149 L HN 0.436 nan 8.230 nan 0.000 0.451 150 G N 0.554 109.390 108.800 0.059 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 0.062 174.989 174.900 0.045 0.000 1.025 150 G CA 0.006 45.129 45.100 0.039 0.000 0.769 150 G HN 0.259 nan 8.290 nan 0.000 0.507 151 F N 0.523 120.410 119.950 -0.106 0.000 2.410 151 F HA 0.620 5.150 4.527 0.004 0.000 0.348 151 F C 1.011 176.725 175.800 -0.143 0.000 1.106 151 F CA -0.572 57.312 58.000 -0.193 0.000 1.163 151 F CB 1.198 39.949 39.000 -0.414 0.000 1.129 151 F HN 0.033 nan 8.300 nan 0.000 0.516 152 Q N 3.820 123.005 119.800 -1.024 0.000 2.534 152 Q HA 0.377 4.719 4.340 0.005 0.000 0.252 152 Q C 0.481 175.796 176.000 -1.141 0.000 0.850 152 Q CA 0.635 55.961 55.803 -0.795 0.000 0.974 152 Q CB 1.236 29.737 28.738 -0.395 0.000 1.205 152 Q HN 0.876 nan 8.270 nan 0.000 0.593 153 G N 0.000 107.985 108.800 -1.359 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 44.645 45.100 -0.758 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925