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 1vch_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETYPITVGGV TRHVPLIEPL PGRRIPLVEF LGDPEFTRAA AEALRPLVPK DATA SEQUENCE EAEILFTTET SPIPLTHVLA EALGLPYVVA RRRRRPYMED PIIQEVQTXX DATA SEQUENCE XXXGEVLWLD RRFAEKLLNQ RVVLVSDVVA SGETMRAMEK MVLRAGGHVV DATA SEQUENCE ARLAVFRQGT PGLAVDTVAE LPVL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.023 0.000 1.382 2 E CA 0.000 56.407 56.400 0.011 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 T N -1.661 112.919 114.554 0.044 0.000 2.883 3 T HA 0.603 4.953 4.350 -0.001 0.000 0.301 3 T C -1.365 173.424 174.700 0.147 0.000 1.158 3 T CA -0.675 61.469 62.100 0.073 0.000 1.007 3 T CB 1.947 70.845 68.868 0.050 0.000 1.186 3 T HN 0.163 nan 8.240 nan 0.000 0.499 4 Y N 1.920 122.225 120.300 0.009 0.000 2.477 4 Y HA 0.639 5.189 4.550 -0.001 0.000 0.347 4 Y C -2.839 173.073 175.900 0.021 0.000 0.981 4 Y CA -2.383 55.723 58.100 0.011 0.000 1.033 4 Y CB 2.779 41.222 38.460 -0.029 0.000 1.245 4 Y HN 0.523 nan 8.280 nan 0.000 0.455 5 P HA 0.360 nan 4.420 nan 0.000 0.297 5 P C -1.157 175.945 177.300 -0.331 0.000 1.331 5 P CA -0.092 62.795 63.100 -0.355 0.000 0.803 5 P CB 1.282 32.846 31.700 -0.226 0.000 0.929 6 I N 0.134 120.598 120.570 -0.175 0.000 2.603 6 I HA 0.725 4.895 4.170 -0.001 0.000 0.300 6 I C -0.630 175.528 176.117 0.068 0.000 1.017 6 I CA -0.723 60.573 61.300 -0.008 0.000 1.098 6 I CB 2.430 40.431 38.000 0.002 0.000 1.279 6 I HN 0.064 nan 8.210 nan 0.000 0.437 7 T N 4.062 118.735 114.554 0.198 0.000 2.893 7 T HA 0.688 5.037 4.350 -0.001 0.000 0.293 7 T C -0.805 174.082 174.700 0.311 0.000 1.027 7 T CA -0.532 61.706 62.100 0.230 0.000 0.988 7 T CB 2.305 71.234 68.868 0.102 0.000 1.043 7 T HN 0.488 nan 8.240 nan 0.000 0.461 8 V N 1.287 121.385 119.914 0.308 0.000 2.668 8 V HA 0.647 4.767 4.120 -0.001 0.000 0.304 8 V C 0.819 176.965 176.094 0.087 0.000 1.071 8 V CA -0.506 61.878 62.300 0.141 0.000 0.894 8 V CB 1.476 33.300 31.823 0.002 0.000 1.008 8 V HN 1.238 nan 8.190 nan 0.000 0.425 9 G N 2.972 111.790 108.800 0.030 0.000 2.341 9 G HA2 0.065 4.024 3.960 -0.001 0.000 0.292 9 G HA3 0.065 4.024 3.960 -0.001 0.000 0.292 9 G C 1.324 176.252 174.900 0.047 0.000 1.021 9 G CA 1.244 46.356 45.100 0.019 0.000 0.905 9 G HN 2.513 nan 8.290 nan 0.000 0.508 10 G N -3.195 105.643 108.800 0.063 0.000 2.234 10 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.260 10 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.260 10 G C 0.509 175.457 174.900 0.081 0.000 0.987 10 G CA 0.549 45.685 45.100 0.060 0.000 0.625 10 G HN 1.667 nan 8.290 nan 0.000 0.532 11 V N 2.148 122.143 119.914 0.135 0.000 2.432 11 V HA 0.569 4.689 4.120 -0.001 0.000 0.271 11 V C 0.610 176.812 176.094 0.180 0.000 1.046 11 V CA 0.360 62.767 62.300 0.178 0.000 0.945 11 V CB 1.381 33.386 31.823 0.304 0.000 0.992 11 V HN 0.290 nan 8.190 nan 0.000 0.471 12 T N 6.228 120.793 114.554 0.018 0.000 2.824 12 T HA 0.592 4.941 4.350 -0.001 0.000 0.280 12 T C -0.251 174.239 174.700 -0.350 0.000 0.995 12 T CA -0.714 61.305 62.100 -0.135 0.000 1.009 12 T CB 1.087 69.845 68.868 -0.185 0.000 0.955 12 T HN 0.443 nan 8.240 nan 0.000 0.452 13 R N 2.011 122.208 120.500 -0.505 0.000 2.532 13 R HA 0.281 4.620 4.340 -0.001 0.000 0.297 13 R C -0.908 175.067 176.300 -0.541 0.000 0.984 13 R CA -0.717 55.028 56.100 -0.593 0.000 0.884 13 R CB 1.181 30.944 30.300 -0.896 0.000 1.182 13 R HN 0.687 nan 8.270 nan 0.000 0.442 14 H N 2.753 121.717 119.070 -0.176 0.000 2.818 14 H HA 0.181 4.736 4.556 -0.001 0.000 0.269 14 H C 0.584 175.847 175.328 -0.109 0.000 1.277 14 H CA -0.291 55.681 56.048 -0.126 0.000 1.290 14 H CB 0.612 30.314 29.762 -0.099 0.000 1.479 14 H HN 0.310 nan 8.280 nan 0.000 0.507 15 V N 1.964 121.858 119.914 -0.034 0.000 2.973 15 V HA 0.563 4.682 4.120 -0.001 0.000 0.314 15 V C -2.545 173.554 176.094 0.009 0.000 1.066 15 V CA -2.572 59.703 62.300 -0.042 0.000 1.021 15 V CB 1.805 33.570 31.823 -0.097 0.000 1.076 15 V HN 0.292 nan 8.190 nan 0.000 0.462 16 P HA 0.460 nan 4.420 nan 0.000 0.275 16 P C -0.988 176.304 177.300 -0.013 0.000 1.266 16 P CA -0.405 62.692 63.100 -0.005 0.000 0.793 16 P CB 0.404 32.094 31.700 -0.016 0.000 1.074 17 L N 0.735 121.947 121.223 -0.019 0.000 2.362 17 L HA 0.612 4.952 4.340 -0.001 0.000 0.271 17 L C 0.106 176.950 176.870 -0.042 0.000 1.002 17 L CA -0.818 53.996 54.840 -0.042 0.000 0.818 17 L CB 1.207 43.238 42.059 -0.047 0.000 1.298 17 L HN 0.304 nan 8.230 nan 0.000 0.420 18 I N -1.311 119.227 120.570 -0.052 0.000 2.846 18 I HA 0.524 4.694 4.170 -0.001 0.000 0.307 18 I C -0.767 175.323 176.117 -0.044 0.000 1.053 18 I CA -0.694 60.582 61.300 -0.040 0.000 1.050 18 I CB 2.358 40.337 38.000 -0.035 0.000 1.239 18 I HN 0.563 nan 8.210 nan 0.000 0.439 19 E N 3.963 124.143 120.200 -0.033 0.000 2.400 19 E HA 0.273 4.623 4.350 -0.001 0.000 0.232 19 E C -2.044 174.541 176.600 -0.025 0.000 0.988 19 E CA -1.447 54.934 56.400 -0.032 0.000 0.823 19 E CB 1.060 30.743 29.700 -0.027 0.000 1.246 19 E HN 0.544 nan 8.360 nan 0.000 0.441 20 P HA -0.100 nan 4.420 nan 0.000 0.221 20 P C -0.277 177.014 177.300 -0.015 0.000 1.145 20 P CA 1.152 64.241 63.100 -0.018 0.000 0.795 20 P CB 0.409 32.097 31.700 -0.019 0.000 0.775 21 L N -1.994 119.218 121.223 -0.019 0.000 2.469 21 L HA 0.400 4.740 4.340 -0.001 0.000 0.256 21 L C -2.577 174.283 176.870 -0.018 0.000 1.006 21 L CA -2.779 52.051 54.840 -0.015 0.000 0.832 21 L CB 2.570 44.620 42.059 -0.015 0.000 1.421 21 L HN -0.340 nan 8.230 nan 0.000 0.410 22 P HA -0.049 nan 4.420 nan 0.000 0.260 22 P C 0.696 177.985 177.300 -0.018 0.000 1.172 22 P CA 0.930 64.021 63.100 -0.014 0.000 0.760 22 P CB 0.478 32.171 31.700 -0.011 0.000 0.773 23 G N 3.536 112.325 108.800 -0.020 0.000 2.269 23 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.277 23 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.277 23 G C 0.183 175.065 174.900 -0.030 0.000 1.008 23 G CA 0.097 45.184 45.100 -0.023 0.000 0.774 23 G HN 0.684 nan 8.290 nan 0.000 0.511 24 R N -0.071 120.409 120.500 -0.034 0.000 2.487 24 R HA 0.362 4.701 4.340 -0.001 0.000 0.288 24 R C 0.327 176.594 176.300 -0.055 0.000 1.394 24 R CA -0.698 55.376 56.100 -0.043 0.000 1.155 24 R CB 1.060 31.338 30.300 -0.036 0.000 1.156 24 R HN 0.260 nan 8.270 nan 0.000 0.553 25 R N 2.644 123.101 120.500 -0.072 0.000 2.457 25 R HA 0.559 4.898 4.340 -0.001 0.000 0.284 25 R C 0.220 176.444 176.300 -0.128 0.000 1.024 25 R CA -0.479 55.568 56.100 -0.088 0.000 1.025 25 R CB 1.130 31.377 30.300 -0.089 0.000 1.063 25 R HN 0.504 nan 8.270 nan 0.000 0.493 26 I N -1.678 118.814 120.570 -0.129 0.000 2.865 26 I HA 0.542 4.712 4.170 -0.001 0.000 0.302 26 I C -2.780 173.237 176.117 -0.166 0.000 1.140 26 I CA -3.416 57.785 61.300 -0.165 0.000 1.021 26 I CB 2.602 40.531 38.000 -0.118 0.000 1.233 26 I HN 0.284 nan 8.210 nan 0.000 0.427 27 P HA 0.101 nan 4.420 nan 0.000 0.268 27 P C -0.746 176.469 177.300 -0.141 0.000 1.204 27 P CA -0.133 62.882 63.100 -0.142 0.000 0.768 27 P CB 0.507 32.142 31.700 -0.108 0.000 0.842 28 L N 6.082 127.243 121.223 -0.105 0.000 2.302 28 L HA 0.194 4.533 4.340 -0.001 0.000 0.285 28 L C -0.319 176.474 176.870 -0.128 0.000 1.090 28 L CA -0.449 54.333 54.840 -0.098 0.000 0.866 28 L CB -0.273 41.748 42.059 -0.064 0.000 1.244 28 L HN 0.115 nan 8.230 nan 0.000 0.435 29 V N 2.283 122.099 119.914 -0.165 0.000 2.488 29 V HA 0.664 4.783 4.120 -0.001 0.000 0.277 29 V C -0.190 175.796 176.094 -0.179 0.000 1.046 29 V CA -0.396 61.783 62.300 -0.200 0.000 0.986 29 V CB 1.221 32.903 31.823 -0.234 0.000 0.989 29 V HN 0.832 nan 8.190 nan 0.000 0.475 30 E N 3.718 123.793 120.200 -0.208 0.000 2.265 30 E HA 0.498 4.848 4.350 -0.001 0.000 0.262 30 E C -0.713 175.831 176.600 -0.094 0.000 0.889 30 E CA -0.571 55.757 56.400 -0.120 0.000 0.789 30 E CB 1.447 31.124 29.700 -0.039 0.000 1.221 30 E HN 0.544 nan 8.360 nan 0.000 0.414 31 F N 2.511 122.578 119.950 0.194 0.000 2.619 31 F HA 0.298 4.824 4.527 -0.001 0.000 0.293 31 F C 0.770 176.644 175.800 0.124 0.000 1.119 31 F CA -0.168 57.945 58.000 0.188 0.000 1.445 31 F CB 0.169 39.230 39.000 0.101 0.000 1.119 31 F HN 0.346 nan 8.300 nan 0.000 0.573 32 L N 0.454 121.821 121.223 0.242 0.000 2.513 32 L HA 0.225 4.564 4.340 -0.001 0.000 0.272 32 L C 1.450 178.394 176.870 0.123 0.000 1.187 32 L CA 0.762 55.695 54.840 0.154 0.000 0.895 32 L CB -0.243 41.882 42.059 0.109 0.000 1.147 32 L HN 0.505 nan 8.230 nan 0.000 0.483 33 G N 2.004 110.867 108.800 0.105 0.000 2.176 33 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.253 33 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.253 33 G C 0.076 175.033 174.900 0.096 0.000 0.979 33 G CA 0.094 45.242 45.100 0.081 0.000 0.641 33 G HN 0.681 nan 8.290 nan 0.000 0.530 34 D N 0.199 120.688 120.400 0.148 0.000 2.412 34 D HA 0.486 5.125 4.640 -0.001 0.000 0.276 34 D C -1.034 175.385 176.300 0.199 0.000 1.196 34 D CA -1.794 52.313 54.000 0.178 0.000 0.905 34 D CB 1.271 42.218 40.800 0.246 0.000 1.081 34 D HN 0.091 nan 8.370 nan 0.000 0.502 35 P HA -0.132 nan 4.420 nan 0.000 0.215 35 P C 1.222 178.588 177.300 0.109 0.000 1.153 35 P CA 0.881 64.038 63.100 0.097 0.000 0.853 35 P CB 0.543 32.280 31.700 0.063 0.000 0.788 36 E N -1.523 118.756 120.200 0.133 0.000 2.047 36 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 36 E C 1.806 178.538 176.600 0.219 0.000 0.987 36 E CA 0.872 57.355 56.400 0.139 0.000 0.799 36 E CB -0.517 29.259 29.700 0.125 0.000 0.752 36 E HN 0.057 nan 8.360 nan 0.000 0.449 37 F N 1.445 121.461 119.950 0.110 0.000 2.186 37 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 37 F C 2.261 178.198 175.800 0.229 0.000 1.090 37 F CA 1.692 59.801 58.000 0.183 0.000 1.307 37 F CB -0.589 38.540 39.000 0.215 0.000 1.019 37 F HN -0.008 nan 8.300 nan 0.000 0.489 38 T N 0.034 114.711 114.554 0.204 0.000 2.777 38 T HA -0.187 4.163 4.350 -0.001 0.000 0.266 38 T C 1.983 176.561 174.700 -0.203 0.000 1.040 38 T CA 1.503 63.532 62.100 -0.119 0.000 1.141 38 T CB -0.235 68.614 68.868 -0.031 0.000 0.868 38 T HN 0.078 nan 8.240 nan 0.000 0.444 39 R N 1.976 122.434 120.500 -0.069 0.000 2.073 39 R HA 0.080 4.419 4.340 -0.001 0.000 0.234 39 R C 2.375 178.614 176.300 -0.102 0.000 1.134 39 R CA 1.859 57.915 56.100 -0.073 0.000 0.952 39 R CB -1.054 29.238 30.300 -0.013 0.000 0.850 39 R HN 0.315 nan 8.270 nan 0.000 0.433 40 A N 0.207 122.983 122.820 -0.072 0.000 1.933 40 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 40 A C 2.379 179.856 177.584 -0.179 0.000 1.175 40 A CA 1.831 53.820 52.037 -0.079 0.000 0.628 40 A CB -1.044 17.958 19.000 0.003 0.000 0.814 40 A HN 0.513 nan 8.150 nan 0.000 0.444 41 A N -0.267 122.365 122.820 -0.313 0.000 1.930 41 A HA 0.225 4.545 4.320 -0.001 0.000 0.217 41 A C 2.487 179.852 177.584 -0.365 0.000 1.175 41 A CA 1.895 53.679 52.037 -0.422 0.000 0.627 41 A CB -0.929 17.626 19.000 -0.741 0.000 0.815 41 A HN 0.990 nan 8.150 nan 0.000 0.443 42 A N -0.267 122.351 122.820 -0.337 0.000 1.877 42 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 42 A C 1.894 179.369 177.584 -0.181 0.000 1.186 42 A CA 1.661 53.542 52.037 -0.260 0.000 0.620 42 A CB -0.420 18.447 19.000 -0.221 0.000 0.822 42 A HN 0.410 nan 8.150 nan 0.000 0.443 43 E N 0.037 120.149 120.200 -0.146 0.000 2.204 43 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 43 E C 2.175 178.712 176.600 -0.106 0.000 0.989 43 E CA 1.095 57.432 56.400 -0.105 0.000 0.824 43 E CB -0.542 29.112 29.700 -0.076 0.000 0.756 43 E HN 0.593 nan 8.360 nan 0.000 0.477 44 A N 0.699 123.439 122.820 -0.133 0.000 1.968 44 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 44 A C 2.276 179.781 177.584 -0.131 0.000 1.169 44 A CA 0.702 52.663 52.037 -0.126 0.000 0.638 44 A CB -0.393 18.515 19.000 -0.154 0.000 0.812 44 A HN 0.173 nan 8.150 nan 0.000 0.446 45 L N -1.440 119.689 121.223 -0.157 0.000 2.209 45 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 45 L C 2.621 179.424 176.870 -0.111 0.000 1.094 45 L CA 0.843 55.597 54.840 -0.143 0.000 0.790 45 L CB -0.418 41.536 42.059 -0.173 0.000 0.932 45 L HN 0.438 nan 8.230 nan 0.000 0.447 46 R N 1.016 121.452 120.500 -0.107 0.000 2.133 46 R HA -0.195 4.145 4.340 -0.001 0.000 0.245 46 R C -0.513 175.747 176.300 -0.066 0.000 1.137 46 R CA 2.240 58.289 56.100 -0.085 0.000 0.947 46 R CB -1.229 29.024 30.300 -0.078 0.000 0.865 46 R HN 0.254 nan 8.270 nan 0.000 0.437 47 P HA -0.120 nan 4.420 nan 0.000 0.228 47 P C 0.818 178.090 177.300 -0.047 0.000 1.151 47 P CA 1.191 64.262 63.100 -0.048 0.000 0.770 47 P CB -0.016 31.657 31.700 -0.044 0.000 0.786 48 L N -0.946 120.243 121.223 -0.057 0.000 2.592 48 L HA 0.117 4.457 4.340 -0.001 0.000 0.227 48 L C 0.717 177.557 176.870 -0.051 0.000 1.127 48 L CA -0.114 54.694 54.840 -0.053 0.000 0.884 48 L CB 0.053 42.075 42.059 -0.063 0.000 1.065 48 L HN -0.264 nan 8.230 nan 0.000 0.457 49 V N 1.643 121.526 119.914 -0.052 0.000 2.408 49 V HA 0.192 4.312 4.120 -0.001 0.000 0.267 49 V C -1.826 174.247 176.094 -0.036 0.000 1.047 49 V CA -1.421 60.851 62.300 -0.047 0.000 0.937 49 V CB 0.489 32.281 31.823 -0.052 0.000 0.999 49 V HN 0.053 nan 8.190 nan 0.000 0.472 50 P HA 0.034 nan 4.420 nan 0.000 0.266 50 P C 0.748 178.038 177.300 -0.017 0.000 1.193 50 P CA -0.271 62.816 63.100 -0.022 0.000 0.770 50 P CB 0.506 32.193 31.700 -0.021 0.000 0.836 51 K N 2.504 122.896 120.400 -0.012 0.000 2.439 51 K HA -0.103 4.216 4.320 -0.001 0.000 0.197 51 K C 0.574 177.172 176.600 -0.004 0.000 1.041 51 K CA 1.482 57.764 56.287 -0.010 0.000 0.970 51 K CB -0.256 32.239 32.500 -0.008 0.000 0.773 51 K HN 0.324 nan 8.250 nan 0.000 0.479 52 E N 1.208 121.409 120.200 0.001 0.000 2.385 52 E HA 0.190 4.539 4.350 -0.001 0.000 0.194 52 E C 0.240 176.846 176.600 0.010 0.000 1.013 52 E CA 0.465 56.871 56.400 0.010 0.000 0.866 52 E CB 0.032 29.745 29.700 0.021 0.000 0.832 52 E HN 0.429 nan 8.360 nan 0.000 0.500 53 A N 1.338 124.159 122.820 0.001 0.000 2.603 53 A HA -0.131 4.189 4.320 -0.001 0.000 0.235 53 A C 0.590 178.177 177.584 0.005 0.000 1.035 53 A CA 0.723 52.760 52.037 -0.001 0.000 0.755 53 A CB 0.082 19.075 19.000 -0.012 0.000 0.954 53 A HN 0.248 nan 8.150 nan 0.000 0.511 54 E N 0.844 121.052 120.200 0.013 0.000 2.508 54 E HA 0.401 4.750 4.350 -0.001 0.000 0.217 54 E C -0.183 176.427 176.600 0.016 0.000 0.896 54 E CA 0.193 56.602 56.400 0.015 0.000 1.118 54 E CB 0.775 30.488 29.700 0.022 0.000 1.133 54 E HN 0.695 nan 8.360 nan 0.000 0.526 55 I N 0.842 121.426 120.570 0.022 0.000 2.828 55 I HA 0.229 4.399 4.170 -0.001 0.000 0.295 55 I C -1.903 174.241 176.117 0.046 0.000 1.459 55 I CA -0.770 60.547 61.300 0.029 0.000 1.015 55 I CB 1.584 39.596 38.000 0.021 0.000 1.345 55 I HN -0.132 nan 8.210 nan 0.000 0.449 56 L N 5.788 127.050 121.223 0.065 0.000 2.344 56 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 56 L C -1.293 175.666 176.870 0.148 0.000 1.035 56 L CA -0.729 54.160 54.840 0.083 0.000 0.807 56 L CB 1.653 43.729 42.059 0.028 0.000 1.237 56 L HN 0.442 nan 8.230 nan 0.000 0.442 57 F N 0.971 120.911 119.950 -0.017 0.000 2.536 57 F HA 0.604 5.130 4.527 -0.001 0.000 0.322 57 F C -0.230 175.559 175.800 -0.018 0.000 1.144 57 F CA -0.437 57.548 58.000 -0.025 0.000 0.924 57 F CB 1.855 40.835 39.000 -0.034 0.000 1.181 57 F HN 0.382 nan 8.300 nan 0.000 0.438 58 T N 3.121 117.971 114.554 0.493 0.000 2.838 58 T HA 0.726 5.075 4.350 -0.001 0.000 0.292 58 T C -1.109 173.789 174.700 0.331 0.000 1.113 58 T CA -0.239 62.047 62.100 0.310 0.000 1.008 58 T CB 1.707 70.654 68.868 0.132 0.000 1.259 58 T HN 0.582 nan 8.240 nan 0.000 0.520 59 T N 1.991 116.677 114.554 0.220 0.000 2.912 59 T HA 0.480 4.830 4.350 -0.001 0.000 0.288 59 T C -0.463 174.330 174.700 0.155 0.000 1.030 59 T CA -0.831 61.391 62.100 0.203 0.000 1.020 59 T CB 1.355 70.326 68.868 0.172 0.000 1.056 59 T HN 0.760 nan 8.240 nan 0.000 0.480 60 E N 0.761 121.052 120.200 0.152 0.000 2.408 60 E HA 0.284 4.634 4.350 -0.001 0.000 0.259 60 E C -0.201 176.469 176.600 0.116 0.000 1.110 60 E CA -0.407 56.071 56.400 0.130 0.000 0.929 60 E CB 0.564 30.339 29.700 0.125 0.000 0.971 60 E HN 0.481 nan 8.360 nan 0.000 0.438 61 T N 1.153 115.770 114.554 0.105 0.000 3.085 61 T HA -0.016 4.334 4.350 -0.001 0.000 0.241 61 T C 1.873 176.641 174.700 0.114 0.000 0.988 61 T CA 0.472 62.635 62.100 0.104 0.000 1.117 61 T CB -0.136 68.784 68.868 0.086 0.000 0.978 61 T HN 0.418 nan 8.240 nan 0.000 0.454 62 S N 2.603 118.377 115.700 0.123 0.000 2.392 62 S HA -0.085 4.385 4.470 -0.001 0.000 0.232 62 S C -0.833 173.883 174.600 0.194 0.000 1.041 62 S CA 1.467 59.766 58.200 0.164 0.000 1.026 62 S CB -1.202 62.100 63.200 0.169 0.000 0.845 62 S HN 0.417 nan 8.310 nan 0.000 0.465 63 P HA 0.086 nan 4.420 nan 0.000 0.230 63 P C 1.056 178.376 177.300 0.034 0.000 1.158 63 P CA 0.553 63.715 63.100 0.104 0.000 0.769 63 P CB -0.138 31.619 31.700 0.094 0.000 0.807 64 I N 1.358 121.968 120.570 0.068 0.000 2.127 64 I HA -0.167 4.003 4.170 -0.001 0.000 0.241 64 I C -0.315 175.797 176.117 -0.010 0.000 1.075 64 I CA 1.976 63.310 61.300 0.056 0.000 1.334 64 I CB -1.946 36.127 38.000 0.121 0.000 1.040 64 I HN 0.074 nan 8.210 nan 0.000 0.405 65 P HA -0.184 nan 4.420 nan 0.000 0.217 65 P C 1.924 179.166 177.300 -0.097 0.000 1.150 65 P CA 1.331 64.419 63.100 -0.020 0.000 0.832 65 P CB -0.092 31.620 31.700 0.020 0.000 0.787 66 L N 0.406 121.528 121.223 -0.168 0.000 1.989 66 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 66 L C 2.219 178.923 176.870 -0.277 0.000 1.071 66 L CA 2.508 57.152 54.840 -0.327 0.000 0.749 66 L CB -1.852 39.934 42.059 -0.454 0.000 0.890 66 L HN -0.094 nan 8.230 nan 0.000 0.431 67 T N -1.758 112.635 114.554 -0.267 0.000 2.788 67 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 67 T C 1.738 176.081 174.700 -0.595 0.000 1.044 67 T CA 1.670 63.546 62.100 -0.373 0.000 1.139 67 T CB -0.487 68.170 68.868 -0.352 0.000 0.867 67 T HN 0.627 nan 8.240 nan 0.000 0.454 68 H N 0.545 119.207 119.070 -0.681 0.000 2.293 68 H HA -0.017 4.538 4.556 -0.001 0.000 0.300 68 H C 2.126 177.281 175.328 -0.288 0.000 1.082 68 H CA 1.500 57.174 56.048 -0.623 0.000 1.308 68 H CB -0.361 29.247 29.762 -0.257 0.000 1.375 68 H HN 0.076 nan 8.280 nan 0.000 0.495 69 V N 0.517 120.399 119.914 -0.053 0.000 2.287 69 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 69 V C 2.552 178.568 176.094 -0.129 0.000 1.053 69 V CA 1.704 63.973 62.300 -0.051 0.000 1.027 69 V CB -0.734 31.046 31.823 -0.071 0.000 0.646 69 V HN 0.402 nan 8.190 nan 0.000 0.447 70 L N 0.855 121.967 121.223 -0.185 0.000 2.017 70 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 70 L C 2.448 179.223 176.870 -0.158 0.000 1.073 70 L CA 2.422 57.160 54.840 -0.171 0.000 0.745 70 L CB -1.012 40.933 42.059 -0.190 0.000 0.894 70 L HN 0.216 nan 8.230 nan 0.000 0.432 71 A N -0.687 122.003 122.820 -0.215 0.000 1.877 71 A HA -0.292 4.028 4.320 -0.001 0.000 0.216 71 A C 2.342 179.852 177.584 -0.123 0.000 1.186 71 A CA 1.879 53.819 52.037 -0.161 0.000 0.620 71 A CB -0.833 18.059 19.000 -0.180 0.000 0.822 71 A HN 0.640 nan 8.150 nan 0.000 0.443 72 E N -0.215 119.886 120.200 -0.164 0.000 2.110 72 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 72 E C 2.025 178.589 176.600 -0.060 0.000 0.988 72 E CA 1.026 57.365 56.400 -0.102 0.000 0.804 72 E CB -0.263 29.387 29.700 -0.083 0.000 0.745 72 E HN 0.535 nan 8.360 nan 0.000 0.458 73 A N 0.744 123.524 122.820 -0.066 0.000 1.930 73 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 73 A C 2.042 179.598 177.584 -0.046 0.000 1.175 73 A CA 0.974 52.980 52.037 -0.051 0.000 0.627 73 A CB -0.382 18.582 19.000 -0.061 0.000 0.815 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 L N -1.152 120.039 121.223 -0.054 0.000 2.591 74 L HA 0.213 4.552 4.340 -0.001 0.000 0.228 74 L C 1.553 178.404 176.870 -0.031 0.000 1.133 74 L CA 0.423 55.238 54.840 -0.042 0.000 0.880 74 L CB -0.289 41.741 42.059 -0.048 0.000 1.033 74 L HN 0.556 nan 8.230 nan 0.000 0.450 75 G N 0.990 109.771 108.800 -0.032 0.000 2.176 75 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 75 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 75 G C 0.034 174.924 174.900 -0.016 0.000 1.024 75 G CA 0.143 45.230 45.100 -0.021 0.000 0.755 75 G HN 0.259 nan 8.290 nan 0.000 0.507 76 L N 0.398 121.610 121.223 -0.018 0.000 2.313 76 L HA 0.675 5.014 4.340 -0.001 0.000 0.268 76 L C -1.488 175.395 176.870 0.022 0.000 1.010 76 L CA -2.404 52.435 54.840 -0.002 0.000 0.814 76 L CB 1.846 43.903 42.059 -0.003 0.000 1.304 76 L HN -0.014 nan 8.230 nan 0.000 0.441 77 P HA 0.383 nan 4.420 nan 0.000 0.284 77 P C -1.882 175.475 177.300 0.095 0.000 1.292 77 P CA -0.274 62.842 63.100 0.027 0.000 0.800 77 P CB 1.391 33.080 31.700 -0.019 0.000 1.188 78 Y N -2.293 117.927 120.300 -0.134 0.000 2.689 78 Y HA 0.647 5.197 4.550 -0.001 0.000 0.333 78 Y C -1.398 174.279 175.900 -0.371 0.000 1.208 78 Y CA -1.452 56.531 58.100 -0.195 0.000 1.055 78 Y CB 0.561 38.923 38.460 -0.163 0.000 1.304 78 Y HN 0.367 nan 8.280 nan 0.000 0.455 79 V N -0.707 118.899 119.914 -0.515 0.000 3.040 79 V HA 0.958 5.077 4.120 -0.001 0.000 0.312 79 V C -1.476 174.084 176.094 -0.890 0.000 1.115 79 V CA -1.240 60.316 62.300 -1.240 0.000 0.998 79 V CB 1.513 32.604 31.823 -1.220 0.000 1.042 79 V HN 0.872 nan 8.190 nan 0.000 0.433 80 V N 1.720 121.002 119.914 -1.054 0.000 2.577 80 V HA 0.844 4.963 4.120 -0.001 0.000 0.303 80 V C 0.486 176.526 176.094 -0.090 0.000 1.042 80 V CA -0.073 62.046 62.300 -0.302 0.000 0.872 80 V CB 1.340 33.154 31.823 -0.015 0.000 0.998 80 V HN 1.440 nan 8.190 nan 0.000 0.423 81 A N 5.857 128.733 122.820 0.093 0.000 2.316 81 A HA 0.857 5.177 4.320 -0.001 0.000 0.284 81 A C 0.024 177.754 177.584 0.244 0.000 1.115 81 A CA -0.570 51.613 52.037 0.244 0.000 0.812 81 A CB 0.591 19.846 19.000 0.424 0.000 1.064 81 A HN 0.725 nan 8.150 nan 0.000 0.489 82 R N 0.907 121.572 120.500 0.275 0.000 2.674 82 R HA 0.453 4.793 4.340 -0.001 0.000 0.266 82 R C 0.069 176.541 176.300 0.287 0.000 1.016 82 R CA -0.680 55.557 56.100 0.230 0.000 1.062 82 R CB 0.693 31.094 30.300 0.168 0.000 1.142 82 R HN 0.806 nan 8.270 nan 0.000 0.517 83 R N 0.518 121.141 120.500 0.206 0.000 2.359 83 R HA 0.125 4.465 4.340 -0.001 0.000 0.231 83 R C 0.034 176.462 176.300 0.214 0.000 0.913 83 R CA 0.139 56.377 56.100 0.230 0.000 1.075 83 R CB 0.255 30.642 30.300 0.144 0.000 1.087 83 R HN 0.551 nan 8.270 nan 0.000 0.515 84 R N -0.875 119.641 120.500 0.026 0.000 2.687 84 R HA 0.248 4.587 4.340 -0.001 0.000 0.265 84 R C -1.379 174.375 176.300 -0.909 0.000 1.048 84 R CA -1.021 54.861 56.100 -0.363 0.000 0.884 84 R CB 0.937 31.128 30.300 -0.182 0.000 1.258 84 R HN -0.113 nan 8.270 nan 0.000 0.469 85 R N 1.829 121.347 120.500 -1.637 0.000 2.570 85 R HA 0.147 4.486 4.340 -0.001 0.000 0.277 85 R C -0.718 175.214 176.300 -0.613 0.000 1.039 85 R CA -0.004 55.250 56.100 -1.411 0.000 1.065 85 R CB 0.603 29.997 30.300 -1.510 0.000 0.964 85 R HN 0.514 nan 8.270 nan 0.000 0.428 86 R N 3.966 124.235 120.500 -0.385 0.000 2.787 86 R HA 0.429 4.769 4.340 -0.001 0.000 0.271 86 R C -2.410 173.737 176.300 -0.255 0.000 0.993 86 R CA -2.847 53.104 56.100 -0.249 0.000 0.993 86 R CB 0.672 30.889 30.300 -0.140 0.000 1.155 86 R HN 0.585 nan 8.270 nan 0.000 0.486 87 P HA 0.042 nan 4.420 nan 0.000 0.265 87 P C -0.819 176.180 177.300 -0.501 0.000 1.193 87 P CA 0.296 63.049 63.100 -0.578 0.000 0.765 87 P CB 0.093 31.349 31.700 -0.739 0.000 0.823 88 Y N -1.843 118.426 120.300 -0.051 0.000 4.668 88 Y HA -0.241 4.309 4.550 -0.001 0.000 0.234 88 Y C 0.752 176.626 175.900 -0.043 0.000 1.056 88 Y CA 0.010 58.085 58.100 -0.042 0.000 2.025 88 Y CB -2.776 35.658 38.460 -0.044 0.000 1.613 88 Y HN 0.391 nan 8.280 nan 0.000 0.653 89 M N 1.635 121.244 119.600 0.014 0.000 2.248 89 M HA 0.177 4.657 4.480 -0.001 0.000 0.345 89 M C 0.581 176.909 176.300 0.048 0.000 1.243 89 M CA 0.290 55.602 55.300 0.019 0.000 1.090 89 M CB 0.630 33.228 32.600 -0.003 0.000 1.683 89 M HN 0.216 nan 8.290 nan 0.000 0.450 90 E N 3.737 123.959 120.200 0.037 0.000 2.167 90 E HA 0.072 4.421 4.350 -0.001 0.000 0.284 90 E C -0.728 175.908 176.600 0.059 0.000 1.016 90 E CA -0.141 56.282 56.400 0.038 0.000 0.817 90 E CB 0.648 30.351 29.700 0.005 0.000 1.080 90 E HN 0.611 nan 8.360 nan 0.000 0.397 91 D N 5.342 125.781 120.400 0.066 0.000 3.421 91 D HA -0.155 4.485 4.640 -0.001 0.000 0.191 91 D C -2.144 174.207 176.300 0.086 0.000 1.267 91 D CA 0.166 54.210 54.000 0.073 0.000 0.702 91 D CB 0.019 40.848 40.800 0.048 0.000 0.925 91 D HN 0.241 nan 8.370 nan 0.000 0.424 92 P HA 0.157 nan 4.420 nan 0.000 0.274 92 P C 0.257 177.609 177.300 0.087 0.000 1.231 92 P CA -0.470 62.725 63.100 0.158 0.000 0.790 92 P CB 0.759 32.648 31.700 0.316 0.000 0.951 93 I N 2.947 123.560 120.570 0.072 0.000 2.371 93 I HA 0.258 4.428 4.170 -0.001 0.000 0.290 93 I C 0.586 176.657 176.117 -0.078 0.000 1.028 93 I CA -0.424 60.883 61.300 0.012 0.000 1.345 93 I CB 0.309 38.344 38.000 0.058 0.000 1.407 93 I HN 0.134 nan 8.210 nan 0.000 0.501 94 I N 6.610 127.055 120.570 -0.209 0.000 2.433 94 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 94 I C -0.447 175.498 176.117 -0.285 0.000 1.001 94 I CA -0.644 60.387 61.300 -0.449 0.000 1.119 94 I CB 1.505 39.073 38.000 -0.719 0.000 1.289 94 I HN 0.456 nan 8.210 nan 0.000 0.438 95 Q N 5.062 124.706 119.800 -0.260 0.000 2.305 95 Q HA 0.353 4.693 4.340 -0.001 0.000 0.271 95 Q C -1.123 174.799 176.000 -0.130 0.000 1.046 95 Q CA -0.615 55.099 55.803 -0.147 0.000 0.798 95 Q CB 3.274 31.965 28.738 -0.078 0.000 1.286 95 Q HN 0.629 nan 8.270 nan 0.000 0.435 96 E N 1.433 121.575 120.200 -0.095 0.000 2.277 96 E HA 0.438 4.787 4.350 -0.001 0.000 0.274 96 E C -0.885 175.695 176.600 -0.034 0.000 1.022 96 E CA -0.528 55.837 56.400 -0.059 0.000 0.853 96 E CB 1.234 30.905 29.700 -0.048 0.000 1.086 96 E HN 0.252 nan 8.360 nan 0.000 0.397 97 V N 4.238 124.144 119.914 -0.014 0.000 2.532 97 V HA 0.045 4.164 4.120 -0.001 0.000 0.295 97 V C 1.205 177.297 176.094 -0.004 0.000 1.041 97 V CA -0.372 61.924 62.300 -0.007 0.000 0.926 97 V CB 1.477 33.304 31.823 0.008 0.000 0.992 97 V HN 0.870 nan 8.190 nan 0.000 0.457 98 Q N 1.047 120.843 119.800 -0.007 0.000 2.226 98 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 98 Q C 1.177 177.178 176.000 0.002 0.000 0.975 98 Q CA 1.520 57.321 55.803 -0.004 0.000 0.866 98 Q CB 0.086 28.820 28.738 -0.006 0.000 0.915 98 Q HN 1.005 nan 8.270 nan 0.000 0.440 106 E N -0.383 119.846 120.200 0.047 0.000 2.384 106 E HA 0.394 4.744 4.350 -0.001 0.000 0.266 106 E C -0.244 176.396 176.600 0.068 0.000 1.012 106 E CA 0.096 56.537 56.400 0.068 0.000 0.901 106 E CB 1.741 31.477 29.700 0.061 0.000 0.967 106 E HN 0.316 nan 8.360 nan 0.000 0.435 107 V N 4.548 124.532 119.914 0.117 0.000 2.588 107 V HA 0.348 4.468 4.120 -0.001 0.000 0.304 107 V C 0.097 176.275 176.094 0.141 0.000 1.042 107 V CA -0.757 61.589 62.300 0.076 0.000 0.877 107 V CB 1.583 33.470 31.823 0.107 0.000 0.996 107 V HN 0.444 nan 8.190 nan 0.000 0.425 108 L N 3.524 124.753 121.223 0.010 0.000 2.309 108 L HA 0.561 4.901 4.340 -0.001 0.000 0.282 108 L C -1.246 175.610 176.870 -0.024 0.000 1.036 108 L CA -0.257 54.652 54.840 0.116 0.000 0.806 108 L CB 1.625 43.744 42.059 0.101 0.000 1.220 108 L HN 0.606 nan 8.230 nan 0.000 0.429 109 W N 4.395 125.756 121.300 0.101 0.000 2.538 109 W HA 0.533 5.192 4.660 -0.001 0.000 0.322 109 W C -0.906 175.688 176.519 0.125 0.000 1.028 109 W CA -0.452 56.951 57.345 0.096 0.000 1.228 109 W CB 1.491 30.993 29.460 0.070 0.000 1.356 109 W HN 0.107 nan 8.180 nan 0.000 0.452 110 L N 3.778 125.177 121.223 0.294 0.000 2.319 110 L HA 0.395 4.734 4.340 -0.001 0.000 0.281 110 L C -0.159 176.846 176.870 0.226 0.000 1.005 110 L CA -0.492 54.500 54.840 0.254 0.000 0.828 110 L CB 0.770 42.949 42.059 0.201 0.000 1.227 110 L HN 0.419 nan 8.230 nan 0.000 0.415 111 D N 1.908 122.442 120.400 0.223 0.000 2.472 111 D HA -0.028 4.611 4.640 -0.001 0.000 0.237 111 D C 1.293 177.633 176.300 0.067 0.000 1.141 111 D CA 0.181 54.234 54.000 0.088 0.000 0.875 111 D CB 0.999 41.737 40.800 -0.103 0.000 1.192 111 D HN 0.511 nan 8.370 nan 0.000 0.450 112 R N 2.557 123.081 120.500 0.040 0.000 2.105 112 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 112 R C 1.750 178.057 176.300 0.011 0.000 1.135 112 R CA 1.528 57.649 56.100 0.035 0.000 0.967 112 R CB -0.045 30.271 30.300 0.026 0.000 0.861 112 R HN 0.453 nan 8.270 nan 0.000 0.442 113 R N -0.838 119.627 120.500 -0.060 0.000 2.120 113 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 113 R C 1.937 178.226 176.300 -0.018 0.000 1.123 113 R CA 1.195 57.238 56.100 -0.095 0.000 0.975 113 R CB -0.450 29.720 30.300 -0.217 0.000 0.866 113 R HN 0.259 nan 8.270 nan 0.000 0.446 114 F N 0.381 120.295 119.950 -0.060 0.000 2.187 114 F HA 0.083 4.610 4.527 -0.000 0.000 0.295 114 F C 2.500 178.244 175.800 -0.093 0.000 1.091 114 F CA 0.368 58.303 58.000 -0.108 0.000 1.308 114 F CB -1.047 37.859 39.000 -0.156 0.000 1.030 114 F HN -0.007 nan 8.300 nan 0.000 0.487 115 A N 0.127 123.036 122.820 0.149 0.000 1.940 115 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 115 A C 2.049 179.674 177.584 0.069 0.000 1.176 115 A CA 1.827 53.918 52.037 0.090 0.000 0.631 115 A CB -0.824 18.227 19.000 0.086 0.000 0.814 115 A HN 0.466 nan 8.150 nan 0.000 0.446 116 E N -0.295 119.942 120.200 0.061 0.000 2.338 116 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 116 E C 1.459 178.084 176.600 0.042 0.000 1.007 116 E CA 0.721 57.147 56.400 0.043 0.000 0.849 116 E CB -0.018 29.700 29.700 0.029 0.000 0.774 116 E HN 0.420 nan 8.360 nan 0.000 0.506 117 K N 0.386 120.817 120.400 0.052 0.000 2.296 117 K HA 0.018 4.338 4.320 -0.001 0.000 0.200 117 K C 1.855 178.472 176.600 0.028 0.000 1.048 117 K CA 0.494 56.803 56.287 0.038 0.000 0.966 117 K CB 0.211 32.737 32.500 0.043 0.000 0.754 117 K HN 0.245 nan 8.250 nan 0.000 0.466 118 L N 0.775 122.020 121.223 0.037 0.000 2.446 118 L HA 0.072 4.412 4.340 -0.001 0.000 0.219 118 L C 0.814 177.720 176.870 0.060 0.000 1.116 118 L CA -0.376 54.496 54.840 0.054 0.000 0.844 118 L CB -0.245 41.863 42.059 0.082 0.000 0.970 118 L HN 0.035 nan 8.230 nan 0.000 0.457 119 L N 2.148 123.401 121.223 0.050 0.000 2.584 119 L HA -0.000 4.339 4.340 -0.001 0.000 0.272 119 L C 0.592 177.486 176.870 0.041 0.000 1.195 119 L CA 0.603 55.470 54.840 0.045 0.000 0.920 119 L CB -0.373 41.707 42.059 0.036 0.000 1.173 119 L HN 0.267 nan 8.230 nan 0.000 0.489 120 N N 2.088 120.814 118.700 0.044 0.000 2.782 120 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 120 N C -0.677 174.861 175.510 0.047 0.000 1.101 120 N CA 0.873 53.947 53.050 0.039 0.000 0.764 120 N CB -0.779 37.723 38.487 0.026 0.000 1.122 120 N HN 0.690 nan 8.380 nan 0.000 0.561 121 Q N 0.060 119.896 119.800 0.061 0.000 2.297 121 Q HA 0.437 4.777 4.340 -0.001 0.000 0.268 121 Q C 0.295 176.345 176.000 0.084 0.000 1.045 121 Q CA -0.508 55.331 55.803 0.061 0.000 0.861 121 Q CB 1.595 30.363 28.738 0.050 0.000 1.344 121 Q HN 0.132 nan 8.270 nan 0.000 0.452 122 R N 0.379 120.921 120.500 0.071 0.000 2.202 122 R HA 0.459 4.799 4.340 -0.001 0.000 0.334 122 R C -0.540 175.780 176.300 0.034 0.000 1.036 122 R CA -0.219 55.923 56.100 0.070 0.000 0.878 122 R CB 0.761 31.101 30.300 0.067 0.000 1.067 122 R HN 0.233 nan 8.270 nan 0.000 0.457 123 V N 3.915 123.835 119.914 0.011 0.000 2.547 123 V HA 0.425 4.545 4.120 -0.001 0.000 0.299 123 V C -0.203 175.880 176.094 -0.019 0.000 1.040 123 V CA -0.873 61.441 62.300 0.023 0.000 0.913 123 V CB 2.074 33.943 31.823 0.075 0.000 0.992 123 V HN 0.385 nan 8.190 nan 0.000 0.449 124 V N 5.276 125.195 119.914 0.009 0.000 2.409 124 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 124 V C -0.184 175.912 176.094 0.003 0.000 1.020 124 V CA -0.504 61.785 62.300 -0.019 0.000 0.848 124 V CB 1.674 33.482 31.823 -0.024 0.000 0.990 124 V HN 0.634 nan 8.190 nan 0.000 0.430 125 L N 5.491 126.688 121.223 -0.043 0.000 2.305 125 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 125 L C -0.510 176.339 176.870 -0.037 0.000 1.085 125 L CA -0.451 54.356 54.840 -0.054 0.000 0.813 125 L CB 1.384 43.360 42.059 -0.138 0.000 1.157 125 L HN 0.335 nan 8.230 nan 0.000 0.436 126 V N 2.155 122.065 119.914 -0.007 0.000 2.656 126 V HA 0.606 4.725 4.120 -0.001 0.000 0.307 126 V C -0.251 175.840 176.094 -0.005 0.000 1.051 126 V CA -0.355 61.929 62.300 -0.027 0.000 0.893 126 V CB 2.014 33.806 31.823 -0.052 0.000 0.999 126 V HN 0.858 nan 8.190 nan 0.000 0.426 127 S N 1.133 116.828 115.700 -0.008 0.000 2.638 127 S HA 0.460 4.929 4.470 -0.001 0.000 0.274 127 S C 0.144 174.779 174.600 0.058 0.000 1.157 127 S CA -0.097 58.123 58.200 0.035 0.000 0.826 127 S CB 2.010 65.235 63.200 0.042 0.000 1.139 127 S HN 0.899 nan 8.310 nan 0.000 0.474 128 D N 0.928 121.418 120.400 0.150 0.000 2.162 128 D HA 0.096 4.736 4.640 -0.001 0.000 0.205 128 D C 0.478 176.954 176.300 0.293 0.000 0.964 128 D CA 0.985 55.168 54.000 0.304 0.000 0.847 128 D CB -0.249 40.848 40.800 0.495 0.000 0.988 128 D HN 0.251 nan 8.370 nan 0.000 0.480 129 V N 0.508 120.554 119.914 0.219 0.000 2.709 129 V HA 0.458 4.577 4.120 -0.001 0.000 0.308 129 V C -0.780 175.385 176.094 0.118 0.000 1.062 129 V CA -1.116 61.307 62.300 0.206 0.000 0.901 129 V CB 2.745 34.681 31.823 0.190 0.000 1.003 129 V HN 0.045 nan 8.190 nan 0.000 0.425 130 V N 3.538 123.512 119.914 0.101 0.000 2.555 130 V HA 0.928 5.048 4.120 -0.001 0.000 0.302 130 V C 0.323 176.448 176.094 0.053 0.000 1.038 130 V CA 0.658 62.992 62.300 0.058 0.000 0.887 130 V CB 1.623 33.467 31.823 0.036 0.000 0.991 130 V HN 1.132 nan 8.190 nan 0.000 0.434 131 A N 3.728 126.569 122.820 0.034 0.000 1.936 131 A HA 0.299 4.618 4.320 -0.001 0.000 0.197 131 A C 1.913 179.506 177.584 0.014 0.000 2.189 131 A CA 0.804 52.856 52.037 0.025 0.000 1.491 131 A CB -0.472 18.541 19.000 0.021 0.000 1.021 131 A HN 1.244 nan 8.150 nan 0.000 0.537 132 S N -1.144 114.561 115.700 0.009 0.000 2.406 132 S HA 0.335 4.805 4.470 -0.001 0.000 0.228 132 S C 1.580 176.180 174.600 -0.001 0.000 1.020 132 S CA 1.672 59.874 58.200 0.003 0.000 0.965 132 S CB -0.155 63.046 63.200 0.002 0.000 0.798 132 S HN 2.410 nan 8.310 nan 0.000 0.488 133 G N 0.713 109.512 108.800 -0.001 0.000 2.176 133 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.232 133 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.232 133 G C 0.694 175.582 174.900 -0.019 0.000 0.986 133 G CA 0.360 45.454 45.100 -0.011 0.000 0.643 133 G HN 0.396 nan 8.290 nan 0.000 0.522 134 E N 0.586 120.778 120.200 -0.013 0.000 2.031 134 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 134 E C 2.583 179.168 176.600 -0.025 0.000 0.994 134 E CA 1.725 58.114 56.400 -0.018 0.000 0.800 134 E CB -0.699 28.996 29.700 -0.009 0.000 0.752 134 E HN 0.497 nan 8.360 nan 0.000 0.447 135 T N 1.770 116.315 114.554 -0.015 0.000 2.653 135 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 135 T C 1.978 176.645 174.700 -0.055 0.000 1.035 135 T CA 1.665 63.755 62.100 -0.018 0.000 1.154 135 T CB -0.207 68.663 68.868 0.004 0.000 0.862 135 T HN 0.156 nan 8.240 nan 0.000 0.441 136 M N 0.161 119.724 119.600 -0.062 0.000 2.296 136 M HA -0.025 4.454 4.480 -0.001 0.000 0.265 136 M C 2.512 178.741 176.300 -0.117 0.000 1.064 136 M CA 1.299 56.536 55.300 -0.105 0.000 1.109 136 M CB -0.328 32.222 32.600 -0.083 0.000 1.396 136 M HN 0.158 nan 8.290 nan 0.000 0.430 137 R N 0.075 120.527 120.500 -0.080 0.000 2.075 137 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 137 R C 2.389 178.639 176.300 -0.084 0.000 1.126 137 R CA 1.408 57.464 56.100 -0.073 0.000 0.963 137 R CB -0.422 29.849 30.300 -0.048 0.000 0.858 137 R HN 0.342 nan 8.270 nan 0.000 0.435 138 A N 1.041 123.815 122.820 -0.077 0.000 1.908 138 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 138 A C 2.167 179.682 177.584 -0.115 0.000 1.181 138 A CA 1.509 53.502 52.037 -0.073 0.000 0.627 138 A CB -0.441 18.529 19.000 -0.050 0.000 0.818 138 A HN 0.201 nan 8.150 nan 0.000 0.445 139 M N -1.275 118.210 119.600 -0.191 0.000 2.117 139 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 139 M C 2.173 178.234 176.300 -0.399 0.000 1.065 139 M CA 1.953 57.009 55.300 -0.408 0.000 1.114 139 M CB -0.357 31.876 32.600 -0.611 0.000 1.361 139 M HN 0.636 nan 8.290 nan 0.000 0.408 140 E N 0.848 120.893 120.200 -0.258 0.000 2.110 140 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 140 E C 1.795 178.337 176.600 -0.098 0.000 0.988 140 E CA 1.319 57.613 56.400 -0.176 0.000 0.804 140 E CB 0.160 29.785 29.700 -0.125 0.000 0.745 140 E HN 0.413 nan 8.360 nan 0.000 0.458 141 K N -0.203 120.149 120.400 -0.079 0.000 2.097 141 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 141 K C 2.208 178.801 176.600 -0.011 0.000 1.050 141 K CA 1.618 57.883 56.287 -0.037 0.000 0.938 141 K CB -0.093 32.385 32.500 -0.037 0.000 0.718 141 K HN 0.228 nan 8.250 nan 0.000 0.442 142 M N 0.386 119.981 119.600 -0.009 0.000 2.117 142 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 142 M C 2.201 178.578 176.300 0.129 0.000 1.065 142 M CA 1.338 56.684 55.300 0.076 0.000 1.114 142 M CB -0.345 32.353 32.600 0.164 0.000 1.361 142 M HN -0.063 nan 8.290 nan 0.000 0.408 143 V N 1.001 120.979 119.914 0.106 0.000 2.343 143 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 143 V C 2.325 178.475 176.094 0.092 0.000 1.051 143 V CA 1.666 64.051 62.300 0.143 0.000 1.036 143 V CB -0.672 31.194 31.823 0.073 0.000 0.654 143 V HN 0.456 nan 8.190 nan 0.000 0.451 144 L N -0.502 120.753 121.223 0.054 0.000 1.989 144 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 144 L C 2.716 179.616 176.870 0.050 0.000 1.071 144 L CA 1.850 56.721 54.840 0.051 0.000 0.749 144 L CB -0.693 41.385 42.059 0.031 0.000 0.890 144 L HN 0.212 nan 8.230 nan 0.000 0.431 145 R N -0.023 120.504 120.500 0.045 0.000 2.193 145 R HA -0.069 4.271 4.340 -0.001 0.000 0.229 145 R C 2.087 178.418 176.300 0.052 0.000 1.110 145 R CA 1.007 57.131 56.100 0.040 0.000 0.988 145 R CB -0.323 29.996 30.300 0.031 0.000 0.871 145 R HN 0.348 nan 8.270 nan 0.000 0.458 146 A N 0.183 123.047 122.820 0.074 0.000 2.251 146 A HA 0.225 4.545 4.320 -0.001 0.000 0.209 146 A C 1.314 178.938 177.584 0.067 0.000 1.187 146 A CA 0.636 52.721 52.037 0.079 0.000 0.823 146 A CB 0.017 19.083 19.000 0.111 0.000 0.846 146 A HN 0.397 nan 8.150 nan 0.000 0.486 147 G N -1.691 107.146 108.800 0.062 0.000 2.160 147 G HA2 0.046 4.005 3.960 -0.001 0.000 0.244 147 G HA3 0.046 4.005 3.960 -0.001 0.000 0.244 147 G C 0.526 175.468 174.900 0.069 0.000 1.022 147 G CA 0.371 45.504 45.100 0.055 0.000 0.741 147 G HN 1.358 nan 8.290 nan 0.000 0.508 148 G N -1.435 107.419 108.800 0.090 0.000 2.597 148 G HA2 0.688 4.648 3.960 -0.001 0.000 0.317 148 G HA3 0.688 4.648 3.960 -0.001 0.000 0.317 148 G C -1.015 173.977 174.900 0.154 0.000 1.230 148 G CA -0.473 44.693 45.100 0.111 0.000 0.996 148 G HN 0.918 nan 8.290 nan 0.000 0.490 149 H N -0.940 118.148 119.070 0.031 0.000 2.689 149 H HA 0.526 5.081 4.556 -0.001 0.000 0.346 149 H C -0.816 174.521 175.328 0.015 0.000 1.037 149 H CA -0.560 55.498 56.048 0.017 0.000 1.234 149 H CB 1.700 31.469 29.762 0.011 0.000 1.572 149 H HN 0.288 nan 8.280 nan 0.000 0.524 150 V N 6.859 126.515 119.914 -0.431 0.000 2.488 150 V HA 0.072 4.191 4.120 -0.001 0.000 0.277 150 V C 1.189 176.952 176.094 -0.552 0.000 1.046 150 V CA 0.452 62.531 62.300 -0.368 0.000 0.986 150 V CB 1.020 32.707 31.823 -0.227 0.000 0.989 150 V HN 0.824 nan 8.190 nan 0.000 0.475 151 V N 1.605 121.336 119.914 -0.303 0.000 3.605 151 V HA 0.827 4.946 4.120 -0.001 0.000 0.284 151 V C 0.437 176.461 176.094 -0.116 0.000 1.386 151 V CA 0.539 62.716 62.300 -0.204 0.000 1.053 151 V CB 0.005 31.770 31.823 -0.098 0.000 0.857 151 V HN 1.019 nan 8.190 nan 0.000 0.436 152 A N 0.597 123.350 122.820 -0.111 0.000 2.590 152 A HA 0.809 5.128 4.320 -0.001 0.000 0.294 152 A C -1.044 176.493 177.584 -0.079 0.000 1.046 152 A CA -0.902 51.087 52.037 -0.079 0.000 0.684 152 A CB 1.223 20.187 19.000 -0.061 0.000 1.279 152 A HN 0.322 nan 8.150 nan 0.000 0.415 153 R N 1.124 121.583 120.500 -0.069 0.000 2.451 153 R HA 0.666 5.006 4.340 -0.001 0.000 0.307 153 R C -1.433 174.833 176.300 -0.057 0.000 0.965 153 R CA -0.432 55.628 56.100 -0.068 0.000 0.865 153 R CB 1.525 31.784 30.300 -0.068 0.000 1.174 153 R HN 0.590 nan 8.270 nan 0.000 0.455 154 L N 1.662 122.851 121.223 -0.057 0.000 2.370 154 L HA 0.936 5.275 4.340 -0.001 0.000 0.266 154 L C -0.389 176.448 176.870 -0.055 0.000 1.002 154 L CA -1.066 53.738 54.840 -0.060 0.000 0.818 154 L CB 2.155 44.170 42.059 -0.074 0.000 1.325 154 L HN 0.704 nan 8.230 nan 0.000 0.418 155 A N 1.494 124.279 122.820 -0.057 0.000 2.572 155 A HA 0.661 4.980 4.320 -0.001 0.000 0.295 155 A C 0.189 177.716 177.584 -0.095 0.000 1.072 155 A CA -0.468 51.545 52.037 -0.040 0.000 0.691 155 A CB 1.655 20.660 19.000 0.009 0.000 1.291 155 A HN 0.395 nan 8.150 nan 0.000 0.404 156 V N -0.001 119.832 119.914 -0.135 0.000 2.346 156 V HA 0.059 4.178 4.120 -0.001 0.000 0.244 156 V C 0.305 176.102 176.094 -0.494 0.000 1.037 156 V CA 1.498 63.571 62.300 -0.380 0.000 1.029 156 V CB -0.732 30.792 31.823 -0.498 0.000 0.663 156 V HN 0.616 nan 8.190 nan 0.000 0.454 157 F N -0.270 119.724 119.950 0.073 0.000 2.480 157 F HA 0.640 5.166 4.527 -0.001 0.000 0.329 157 F C 0.299 176.122 175.800 0.038 0.000 1.091 157 F CA -1.023 57.012 58.000 0.058 0.000 0.972 157 F CB 1.193 40.234 39.000 0.068 0.000 1.150 157 F HN -0.150 nan 8.300 nan 0.000 0.467 158 R N 2.039 122.678 120.500 0.231 0.000 2.460 158 R HA 0.394 4.733 4.340 -0.001 0.000 0.303 158 R C -1.096 175.272 176.300 0.114 0.000 0.968 158 R CA -0.566 55.610 56.100 0.127 0.000 0.889 158 R CB 1.311 31.661 30.300 0.084 0.000 1.123 158 R HN 0.830 nan 8.270 nan 0.000 0.455 159 Q N 3.763 123.607 119.800 0.074 0.000 2.523 159 Q HA 0.346 4.686 4.340 -0.001 0.000 0.251 159 Q C -0.360 175.654 176.000 0.024 0.000 1.033 159 Q CA 0.236 56.065 55.803 0.042 0.000 0.746 159 Q CB 1.200 29.957 28.738 0.032 0.000 1.189 159 Q HN 1.023 nan 8.270 nan 0.000 0.508 160 G N 1.625 110.437 108.800 0.021 0.000 2.499 160 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 160 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 160 G C -0.450 174.460 174.900 0.017 0.000 1.251 160 G CA -0.265 44.843 45.100 0.013 0.000 0.917 160 G HN 0.823 nan 8.290 nan 0.000 0.580 161 T N 0.109 114.670 114.554 0.011 0.000 2.786 161 T HA 0.690 5.039 4.350 -0.001 0.000 0.283 161 T C -2.633 172.072 174.700 0.008 0.000 0.992 161 T CA -1.057 61.049 62.100 0.010 0.000 0.954 161 T CB 2.087 70.960 68.868 0.007 0.000 0.934 161 T HN 0.534 nan 8.240 nan 0.000 0.440 162 P HA 0.381 nan 4.420 nan 0.000 0.278 162 P C 0.915 178.214 177.300 -0.001 0.000 1.238 162 P CA -0.480 62.622 63.100 0.004 0.000 0.794 162 P CB 0.557 32.259 31.700 0.004 0.000 0.955 163 G N 1.348 110.146 108.800 -0.003 0.000 3.279 163 G HA2 0.323 4.283 3.960 -0.001 0.000 0.230 163 G HA3 0.323 4.283 3.960 -0.001 0.000 0.230 163 G C -0.359 174.536 174.900 -0.010 0.000 1.230 163 G CA 0.323 45.420 45.100 -0.006 0.000 0.891 163 G HN 0.404 nan 8.290 nan 0.000 0.518 164 L N -0.636 120.581 121.223 -0.011 0.000 2.466 164 L HA 0.777 5.116 4.340 -0.001 0.000 0.258 164 L C -0.505 176.355 176.870 -0.016 0.000 0.973 164 L CA -1.153 53.676 54.840 -0.017 0.000 0.826 164 L CB 1.856 43.901 42.059 -0.023 0.000 1.372 164 L HN -0.033 nan 8.230 nan 0.000 0.409 165 A N 3.742 126.550 122.820 -0.020 0.000 2.410 165 A HA 0.625 4.945 4.320 -0.001 0.000 0.292 165 A C -0.914 176.655 177.584 -0.025 0.000 1.232 165 A CA -0.154 51.872 52.037 -0.019 0.000 0.893 165 A CB -0.422 18.567 19.000 -0.020 0.000 1.131 165 A HN 0.597 nan 8.150 nan 0.000 0.530 166 V N 4.080 123.982 119.914 -0.021 0.000 2.577 166 V HA 0.242 4.361 4.120 -0.001 0.000 0.303 166 V C -0.902 175.179 176.094 -0.023 0.000 1.042 166 V CA -1.030 61.255 62.300 -0.025 0.000 0.872 166 V CB 2.019 33.830 31.823 -0.020 0.000 0.998 166 V HN 0.840 nan 8.190 nan 0.000 0.423 167 D N 3.430 123.811 120.400 -0.031 0.000 2.351 167 D HA 0.502 5.141 4.640 -0.001 0.000 0.251 167 D C 0.368 176.644 176.300 -0.040 0.000 1.137 167 D CA 0.260 54.240 54.000 -0.033 0.000 0.879 167 D CB 1.855 42.631 40.800 -0.040 0.000 1.181 167 D HN 0.765 nan 8.370 nan 0.000 0.448 168 T N -2.248 112.285 114.554 -0.036 0.000 2.901 168 T HA 0.430 4.779 4.350 -0.001 0.000 0.293 168 T C 0.718 175.380 174.700 -0.062 0.000 1.084 168 T CA -0.771 61.300 62.100 -0.050 0.000 1.008 168 T CB 1.238 70.098 68.868 -0.014 0.000 1.170 168 T HN 0.000 nan 8.240 nan 0.000 0.509 169 V N 0.025 119.873 119.914 -0.109 0.000 2.949 169 V HA 0.599 4.718 4.120 -0.001 0.000 0.245 169 V C 1.069 177.129 176.094 -0.057 0.000 1.086 169 V CA 1.051 63.286 62.300 -0.109 0.000 1.097 169 V CB -0.203 31.510 31.823 -0.184 0.000 0.762 169 V HN 1.239 nan 8.190 nan 0.000 0.470 170 A N -0.088 122.713 122.820 -0.031 0.000 2.610 170 A HA 0.715 5.034 4.320 -0.001 0.000 0.291 170 A C -1.163 176.563 177.584 0.236 0.000 1.086 170 A CA -0.508 51.599 52.037 0.118 0.000 0.677 170 A CB 1.662 20.785 19.000 0.206 0.000 1.278 170 A HN 0.187 nan 8.150 nan 0.000 0.414 171 E N 0.355 120.687 120.200 0.220 0.000 2.214 171 E HA 0.644 4.993 4.350 -0.001 0.000 0.274 171 E C -1.415 175.300 176.600 0.191 0.000 0.977 171 E CA -0.426 56.087 56.400 0.189 0.000 0.827 171 E CB 1.113 30.878 29.700 0.109 0.000 1.130 171 E HN 0.517 nan 8.360 nan 0.000 0.394 172 L N 6.374 127.667 121.223 0.117 0.000 2.262 172 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 172 L C -1.888 174.968 176.870 -0.023 0.000 1.035 172 L CA -2.127 52.711 54.840 -0.003 0.000 0.820 172 L CB 1.128 43.141 42.059 -0.077 0.000 1.204 172 L HN 0.562 nan 8.230 nan 0.000 0.424 173 P HA 0.028 nan 4.420 nan 0.000 0.270 173 P C -0.709 176.509 177.300 -0.136 0.000 1.223 173 P CA -0.221 62.838 63.100 -0.068 0.000 0.785 173 P CB 1.353 33.018 31.700 -0.059 0.000 0.923 174 V N 3.426 123.279 119.914 -0.102 0.000 2.328 174 V HA 0.242 4.362 4.120 -0.001 0.000 0.278 174 V C 0.801 176.824 176.094 -0.119 0.000 1.021 174 V CA -0.387 61.850 62.300 -0.105 0.000 0.838 174 V CB 0.485 32.272 31.823 -0.060 0.000 0.999 174 V HN 0.398 nan 8.190 nan 0.000 0.447 175 L N 0.000 121.125 121.223 -0.164 0.000 2.949 175 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 175 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 175 L CB 0.000 41.920 42.059 -0.232 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502