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 1vwt_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 H N 1.518 120.559 119.070 -0.048 0.000 2.541 2 H HA 0.849 5.425 4.556 0.033 0.000 0.316 2 H C -1.156 174.141 175.328 -0.051 0.000 1.043 2 H CA -0.544 55.477 56.048 -0.046 0.000 1.232 2 H CB 1.167 30.908 29.762 -0.035 0.000 1.406 2 H HN 0.832 nan 8.280 nan 0.000 0.469 3 L N 4.417 125.343 121.223 -0.494 0.000 2.362 3 L HA 0.360 4.720 4.340 0.033 0.000 0.271 3 L C 0.359 176.932 176.870 -0.495 0.000 1.002 3 L CA -1.071 53.515 54.840 -0.423 0.000 0.818 3 L CB 2.190 44.103 42.059 -0.244 0.000 1.298 3 L HN 0.749 nan 8.230 nan 0.000 0.420 4 T N -1.203 113.136 114.554 -0.357 0.000 2.860 4 T HA 0.192 4.562 4.350 0.033 0.000 0.299 4 T C -1.896 172.714 174.700 -0.151 0.000 1.045 4 T CA -1.381 60.582 62.100 -0.228 0.000 1.071 4 T CB 1.037 69.823 68.868 -0.136 0.000 0.985 4 T HN 0.345 nan 8.240 nan 0.000 0.537 5 P HA -0.103 nan 4.420 nan 0.000 0.217 5 P C 1.178 178.435 177.300 -0.071 0.000 1.148 5 P CA 1.133 64.190 63.100 -0.071 0.000 0.828 5 P CB 0.057 31.731 31.700 -0.044 0.000 0.783 6 E N -0.320 119.839 120.200 -0.069 0.000 2.047 6 E HA -0.156 4.213 4.350 0.033 0.000 0.191 6 E C 1.968 178.522 176.600 -0.077 0.000 0.987 6 E CA 1.104 57.467 56.400 -0.061 0.000 0.799 6 E CB -0.686 28.982 29.700 -0.052 0.000 0.752 6 E HN 0.408 nan 8.360 nan 0.000 0.449 7 E N 0.376 120.514 120.200 -0.103 0.000 2.106 7 E HA -0.192 4.178 4.350 0.033 0.000 0.192 7 E C 1.909 178.421 176.600 -0.146 0.000 0.984 7 E CA 0.939 57.263 56.400 -0.126 0.000 0.806 7 E CB -0.007 29.604 29.700 -0.149 0.000 0.750 7 E HN -0.014 nan 8.360 nan 0.000 0.458 8 K N 0.693 121.011 120.400 -0.136 0.000 2.025 8 K HA -0.063 4.277 4.320 0.033 0.000 0.207 8 K C 2.214 178.756 176.600 -0.097 0.000 1.049 8 K CA 1.356 57.564 56.287 -0.132 0.000 0.933 8 K CB -0.058 32.373 32.500 -0.114 0.000 0.714 8 K HN -0.112 nan 8.250 nan 0.000 0.438 9 S N 0.179 115.838 115.700 -0.069 0.000 2.382 9 S HA -0.129 4.361 4.470 0.033 0.000 0.228 9 S C 1.961 176.547 174.600 -0.024 0.000 1.027 9 S CA 1.107 59.284 58.200 -0.039 0.000 0.991 9 S CB -0.382 62.800 63.200 -0.030 0.000 0.823 9 S HN 0.506 nan 8.310 nan 0.000 0.469 10 A N 1.074 123.871 122.820 -0.039 0.000 1.877 10 A HA -0.047 4.293 4.320 0.033 0.000 0.216 10 A C 2.346 179.944 177.584 0.024 0.000 1.186 10 A CA 1.517 53.548 52.037 -0.011 0.000 0.620 10 A CB -0.908 18.071 19.000 -0.034 0.000 0.822 10 A HN 0.337 nan 8.150 nan 0.000 0.443 11 V N 0.530 120.388 119.914 -0.094 0.000 2.261 11 V HA -0.251 3.889 4.120 0.033 0.000 0.246 11 V C 3.098 179.226 176.094 0.055 0.000 1.047 11 V CA 2.604 64.779 62.300 -0.208 0.000 1.015 11 V CB -1.400 30.138 31.823 -0.475 0.000 0.642 11 V HN 0.851 nan 8.190 nan 0.000 0.446 12 T N -0.904 113.660 114.554 0.016 0.000 2.746 12 T HA -0.154 4.216 4.350 0.033 0.000 0.267 12 T C 1.927 176.718 174.700 0.152 0.000 1.039 12 T CA 1.618 63.776 62.100 0.096 0.000 1.142 12 T CB -0.546 68.340 68.868 0.029 0.000 0.866 12 T HN 0.456 nan 8.240 nan 0.000 0.444 13 A N 1.834 124.712 122.820 0.097 0.000 1.883 13 A HA 0.097 4.437 4.320 0.033 0.000 0.217 13 A C 2.492 180.133 177.584 0.094 0.000 1.186 13 A CA 1.487 53.572 52.037 0.080 0.000 0.624 13 A CB -1.011 18.015 19.000 0.045 0.000 0.822 13 A HN 0.505 nan 8.150 nan 0.000 0.444 14 L N -1.364 119.935 121.223 0.126 0.000 2.046 14 L HA -0.153 4.207 4.340 0.033 0.000 0.208 14 L C 2.355 179.292 176.870 0.112 0.000 1.077 14 L CA 1.728 56.586 54.840 0.030 0.000 0.747 14 L CB -0.661 41.476 42.059 0.129 0.000 0.896 14 L HN 0.784 nan 8.230 nan 0.000 0.432 15 W N 0.763 122.130 121.300 0.112 0.000 2.392 15 W HA -0.141 4.530 4.660 0.018 0.000 0.279 15 W C 1.898 178.476 176.519 0.098 0.000 1.225 15 W CA 1.080 58.511 57.345 0.144 0.000 1.233 15 W CB -0.137 29.445 29.460 0.203 0.000 1.122 15 W HN 0.297 nan 8.180 nan 0.000 0.561 16 G N 0.690 109.594 108.800 0.173 0.000 2.470 16 G HA2 -0.267 3.713 3.960 0.033 0.000 0.220 16 G HA3 -0.267 3.713 3.960 0.033 0.000 0.220 16 G C 1.344 176.255 174.900 0.018 0.000 1.121 16 G CA 0.637 45.786 45.100 0.081 0.000 0.766 16 G HN 0.301 nan 8.290 nan 0.000 0.553 17 K N 0.079 120.494 120.400 0.025 0.000 2.372 17 K HA 0.279 4.618 4.320 0.033 0.000 0.200 17 K C -0.181 176.483 176.600 0.106 0.000 1.022 17 K CA -0.244 56.101 56.287 0.096 0.000 1.125 17 K CB 1.193 33.821 32.500 0.212 0.000 0.855 17 K HN 0.103 nan 8.250 nan 0.000 0.524 18 V N 3.084 122.928 119.914 -0.117 0.000 2.461 18 V HA 0.040 4.180 4.120 0.033 0.000 0.275 18 V C -0.052 175.834 176.094 -0.346 0.000 1.047 18 V CA -0.801 61.314 62.300 -0.309 0.000 0.955 18 V CB 0.953 32.258 31.823 -0.863 0.000 0.988 18 V HN 0.255 nan 8.190 nan 0.000 0.471 19 N N 5.126 123.652 118.700 -0.289 0.000 2.521 19 N HA 0.134 4.894 4.740 0.033 0.000 0.236 19 N C 0.771 176.135 175.510 -0.244 0.000 1.067 19 N CA -0.077 52.845 53.050 -0.213 0.000 0.939 19 N CB 1.336 39.726 38.487 -0.160 0.000 1.201 19 N HN 0.336 nan 8.380 nan 0.000 0.511 20 V N 2.667 122.446 119.914 -0.224 0.000 2.317 20 V HA -0.301 3.839 4.120 0.033 0.000 0.251 20 V C 1.471 177.506 176.094 -0.098 0.000 1.065 20 V CA 1.994 64.201 62.300 -0.156 0.000 1.049 20 V CB -0.390 31.414 31.823 -0.032 0.000 0.651 20 V HN 0.620 nan 8.190 nan 0.000 0.450 21 D N -0.433 119.920 120.400 -0.078 0.000 2.092 21 D HA -0.196 4.463 4.640 0.033 0.000 0.193 21 D C 2.179 178.431 176.300 -0.080 0.000 0.994 21 D CA 1.571 55.536 54.000 -0.058 0.000 0.828 21 D CB -0.270 40.502 40.800 -0.047 0.000 0.963 21 D HN 0.545 nan 8.370 nan 0.000 0.450 22 E N 0.231 120.365 120.200 -0.110 0.000 2.031 22 E HA -0.130 4.240 4.350 0.033 0.000 0.193 22 E C 2.294 178.803 176.600 -0.152 0.000 0.994 22 E CA 0.762 57.087 56.400 -0.126 0.000 0.800 22 E CB 0.113 29.722 29.700 -0.152 0.000 0.752 22 E HN 0.007 nan 8.360 nan 0.000 0.447 23 V N 0.469 120.254 119.914 -0.215 0.000 2.343 23 V HA -0.206 3.934 4.120 0.033 0.000 0.247 23 V C 2.355 178.367 176.094 -0.135 0.000 1.051 23 V CA 1.901 64.067 62.300 -0.222 0.000 1.036 23 V CB -0.948 30.689 31.823 -0.310 0.000 0.654 23 V HN 0.445 nan 8.190 nan 0.000 0.451 24 G N 0.185 108.924 108.800 -0.103 0.000 2.446 24 G HA2 -0.209 3.771 3.960 0.033 0.000 0.217 24 G HA3 -0.209 3.771 3.960 0.033 0.000 0.217 24 G C 1.632 176.500 174.900 -0.052 0.000 1.168 24 G CA 1.027 46.092 45.100 -0.060 0.000 0.771 24 G HN 0.592 nan 8.290 nan 0.000 0.551 25 G N -0.082 108.687 108.800 -0.052 0.000 2.432 25 G HA2 -0.110 3.870 3.960 0.033 0.000 0.219 25 G HA3 -0.110 3.870 3.960 0.033 0.000 0.219 25 G C 1.641 176.514 174.900 -0.044 0.000 1.135 25 G CA 1.021 46.097 45.100 -0.039 0.000 0.767 25 G HN 0.395 nan 8.290 nan 0.000 0.550 26 E N 0.593 120.758 120.200 -0.059 0.000 2.072 26 E HA -0.020 4.350 4.350 0.033 0.000 0.190 26 E C 2.962 179.531 176.600 -0.052 0.000 0.982 26 E CA 0.890 57.258 56.400 -0.053 0.000 0.803 26 E CB -0.202 29.462 29.700 -0.060 0.000 0.755 26 E HN 0.312 nan 8.360 nan 0.000 0.453 27 A N 1.223 124.008 122.820 -0.058 0.000 1.858 27 A HA -0.182 4.158 4.320 0.033 0.000 0.216 27 A C 2.220 179.788 177.584 -0.028 0.000 1.190 27 A CA 1.315 53.322 52.037 -0.048 0.000 0.617 27 A CB -0.691 18.271 19.000 -0.064 0.000 0.827 27 A HN 0.267 nan 8.150 nan 0.000 0.443 28 L N 0.040 121.248 121.223 -0.026 0.000 2.093 28 L HA 0.021 4.381 4.340 0.033 0.000 0.208 28 L C 2.413 179.260 176.870 -0.038 0.000 1.085 28 L CA 2.173 57.002 54.840 -0.019 0.000 0.755 28 L CB -1.012 41.037 42.059 -0.016 0.000 0.904 28 L HN 0.317 nan 8.230 nan 0.000 0.435 29 G N -0.844 107.933 108.800 -0.039 0.000 2.421 29 G HA2 -0.258 3.721 3.960 0.033 0.000 0.216 29 G HA3 -0.258 3.721 3.960 0.033 0.000 0.216 29 G C 1.767 176.636 174.900 -0.052 0.000 1.171 29 G CA 0.708 45.783 45.100 -0.043 0.000 0.775 29 G HN 0.370 nan 8.290 nan 0.000 0.543 30 R N -0.613 119.854 120.500 -0.054 0.000 2.115 30 R HA 0.051 4.411 4.340 0.033 0.000 0.230 30 R C 2.468 178.723 176.300 -0.075 0.000 1.111 30 R CA 0.858 56.913 56.100 -0.076 0.000 0.976 30 R CB -0.412 29.843 30.300 -0.076 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.445 31 L N 0.760 121.972 121.223 -0.019 0.000 2.017 31 L HA -0.154 4.206 4.340 0.033 0.000 0.208 31 L C 1.761 178.621 176.870 -0.016 0.000 1.073 31 L CA 1.685 56.551 54.840 0.044 0.000 0.745 31 L CB -0.305 41.800 42.059 0.077 0.000 0.894 31 L HN 0.051 nan 8.230 nan 0.000 0.432 32 L N -1.353 119.850 121.223 -0.033 0.000 2.201 32 L HA -0.086 4.274 4.340 0.033 0.000 0.212 32 L C 2.299 179.120 176.870 -0.082 0.000 1.105 32 L CA 1.081 55.897 54.840 -0.040 0.000 0.775 32 L CB -0.809 41.233 42.059 -0.029 0.000 0.913 32 L HN 0.125 nan 8.230 nan 0.000 0.440 33 V N -2.025 117.825 119.914 -0.107 0.000 2.426 33 V HA -0.106 4.033 4.120 0.033 0.000 0.242 33 V C 2.251 178.219 176.094 -0.210 0.000 1.036 33 V CA 0.961 63.186 62.300 -0.125 0.000 1.044 33 V CB 0.029 31.787 31.823 -0.109 0.000 0.688 33 V HN 0.153 nan 8.190 nan 0.000 0.462 34 V N -1.309 118.410 119.914 -0.325 0.000 2.548 34 V HA -0.105 4.035 4.120 0.033 0.000 0.249 34 V C 0.704 176.282 176.094 -0.860 0.000 1.055 34 V CA 1.312 63.258 62.300 -0.589 0.000 1.065 34 V CB -0.558 30.808 31.823 -0.761 0.000 0.681 34 V HN 0.606 nan 8.190 nan 0.000 0.462 35 Y N -0.729 119.333 120.300 -0.396 0.000 2.748 35 Y HA 0.402 4.948 4.550 -0.007 0.000 0.359 35 Y C -1.845 173.553 175.900 -0.836 0.000 1.030 35 Y CA -3.103 54.430 58.100 -0.945 0.000 1.169 35 Y CB 0.415 38.242 38.460 -1.055 0.000 1.127 35 Y HN 0.159 nan 8.280 nan 0.000 0.644 36 P HA -0.217 nan 4.420 nan 0.000 0.217 36 P C 1.274 178.590 177.300 0.027 0.000 1.148 36 P CA 1.905 64.958 63.100 -0.078 0.000 0.834 36 P CB -0.065 31.666 31.700 0.053 0.000 0.783 37 W N -0.035 121.320 121.300 0.093 0.000 2.468 37 W HA -0.086 4.630 4.660 0.093 0.000 0.262 37 W C 1.446 177.997 176.519 0.053 0.000 1.241 37 W CA 1.373 58.745 57.345 0.045 0.000 1.232 37 W CB -2.484 26.997 29.460 0.035 0.000 1.124 37 W HN -0.047 nan 8.180 nan 0.000 0.597 38 T N -1.690 112.817 114.554 -0.078 0.000 3.113 38 T HA -0.109 4.261 4.350 0.033 0.000 0.263 38 T C 1.448 176.304 174.700 0.261 0.000 1.143 38 T CA 1.224 63.414 62.100 0.150 0.000 1.090 38 T CB -0.448 68.481 68.868 0.101 0.000 0.922 38 T HN 0.471 nan 8.240 nan 0.000 0.521 39 Q N 0.995 120.883 119.800 0.146 0.000 2.436 39 Q HA -0.004 4.356 4.340 0.033 0.000 0.209 39 Q C 2.486 178.499 176.000 0.023 0.000 0.965 39 Q CA 0.638 56.547 55.803 0.178 0.000 0.910 39 Q CB -0.234 28.566 28.738 0.104 0.000 0.980 39 Q HN 0.745 nan 8.270 nan 0.000 0.491 40 R N -0.068 120.333 120.500 -0.164 0.000 2.200 40 R HA -0.125 4.235 4.340 0.033 0.000 0.234 40 R C 0.751 176.711 176.300 -0.566 0.000 1.127 40 R CA 1.282 57.150 56.100 -0.386 0.000 0.989 40 R CB -0.276 29.692 30.300 -0.553 0.000 0.869 40 R HN 0.177 nan 8.270 nan 0.000 0.459 41 F N -0.302 119.442 119.950 -0.342 0.000 2.765 41 F HA 0.269 4.802 4.527 0.010 0.000 0.302 41 F C 0.193 175.342 175.800 -1.085 0.000 1.111 41 F CA -0.181 57.389 58.000 -0.717 0.000 1.359 41 F CB 0.401 38.825 39.000 -0.960 0.000 1.097 41 F HN -0.117 nan 8.300 nan 0.000 0.577 42 F N -0.628 119.216 119.950 -0.177 0.000 2.749 42 F HA 0.302 4.889 4.527 0.099 0.000 0.380 42 F C 1.324 177.007 175.800 -0.195 0.000 1.365 42 F CA -0.764 56.958 58.000 -0.463 0.000 1.186 42 F CB -0.232 38.260 39.000 -0.847 0.000 1.080 42 F HN -0.190 nan 8.300 nan 0.000 0.513 43 E N 0.385 120.588 120.200 0.006 0.000 2.160 43 E HA -0.173 4.197 4.350 0.033 0.000 0.195 43 E C 2.065 178.740 176.600 0.125 0.000 0.991 43 E CA 1.650 58.082 56.400 0.054 0.000 0.810 43 E CB -0.111 29.595 29.700 0.010 0.000 0.742 43 E HN 0.418 nan 8.360 nan 0.000 0.466 44 S N -0.416 115.388 115.700 0.173 0.000 2.671 44 S HA 0.044 4.534 4.470 0.033 0.000 0.220 44 S C 1.208 176.044 174.600 0.393 0.000 0.951 44 S CA -0.241 58.099 58.200 0.233 0.000 0.932 44 S CB -0.263 63.060 63.200 0.206 0.000 0.777 44 S HN -0.018 nan 8.310 nan 0.000 0.508 45 F N 2.434 122.442 119.950 0.097 0.000 2.789 45 F HA 0.435 4.976 4.527 0.024 0.000 0.300 45 F C 1.839 177.665 175.800 0.044 0.000 1.132 45 F CA -0.268 57.777 58.000 0.074 0.000 1.404 45 F CB -0.141 38.911 39.000 0.087 0.000 1.114 45 F HN 0.526 nan 8.300 nan 0.000 0.584 46 G N -0.061 108.869 108.800 0.216 0.000 2.443 46 G HA2 -0.203 3.777 3.960 0.033 0.000 0.209 46 G HA3 -0.203 3.777 3.960 0.033 0.000 0.209 46 G C -1.114 173.848 174.900 0.103 0.000 1.176 46 G CA -0.481 44.690 45.100 0.118 0.000 1.074 46 G HN 0.080 nan 8.290 nan 0.000 0.577 47 D N 0.982 121.424 120.400 0.070 0.000 2.317 47 D HA 0.596 5.256 4.640 0.033 0.000 0.252 47 D C 1.007 177.342 176.300 0.058 0.000 1.174 47 D CA 0.006 54.038 54.000 0.055 0.000 0.866 47 D CB 0.527 41.347 40.800 0.034 0.000 1.127 47 D HN 0.481 nan 8.370 nan 0.000 0.467 48 L N 2.750 124.007 121.223 0.057 0.000 3.439 48 L HA 0.110 4.470 4.340 0.033 0.000 0.313 48 L C 1.640 178.529 176.870 0.031 0.000 1.292 48 L CA -0.189 54.681 54.840 0.049 0.000 1.020 48 L CB 0.333 42.433 42.059 0.069 0.000 1.424 48 L HN 0.333 nan 8.230 nan 0.000 0.612 49 S N -1.299 114.417 115.700 0.027 0.000 2.453 49 S HA -0.007 4.483 4.470 0.033 0.000 0.231 49 S C 0.987 175.593 174.600 0.010 0.000 1.005 49 S CA 0.785 58.997 58.200 0.019 0.000 0.949 49 S CB -0.396 62.815 63.200 0.018 0.000 0.774 49 S HN 0.500 nan 8.310 nan 0.000 0.510 50 T N -3.317 111.240 114.554 0.005 0.000 2.883 50 T HA 0.585 4.955 4.350 0.033 0.000 0.301 50 T C -2.834 171.860 174.700 -0.011 0.000 1.158 50 T CA -1.765 60.332 62.100 -0.004 0.000 1.007 50 T CB 1.604 70.470 68.868 -0.004 0.000 1.186 50 T HN -0.225 nan 8.240 nan 0.000 0.499 51 P HA -0.053 nan 4.420 nan 0.000 0.215 51 P C 1.085 178.371 177.300 -0.023 0.000 1.153 51 P CA 1.044 64.126 63.100 -0.030 0.000 0.853 51 P CB 0.045 31.721 31.700 -0.039 0.000 0.788 52 D N -0.780 119.609 120.400 -0.018 0.000 2.144 52 D HA -0.095 4.565 4.640 0.033 0.000 0.200 52 D C 1.934 178.228 176.300 -0.010 0.000 0.978 52 D CA 1.380 55.371 54.000 -0.015 0.000 0.833 52 D CB -0.198 40.594 40.800 -0.013 0.000 0.961 52 D HN 0.081 nan 8.370 nan 0.000 0.470 53 A N 0.935 123.752 122.820 -0.005 0.000 1.873 53 A HA -0.119 4.221 4.320 0.033 0.000 0.215 53 A C 2.568 180.155 177.584 0.005 0.000 1.186 53 A CA 1.040 53.078 52.037 0.002 0.000 0.616 53 A CB -0.769 18.236 19.000 0.009 0.000 0.823 53 A HN 0.098 nan 8.150 nan 0.000 0.442 54 V N 0.065 119.981 119.914 0.003 0.000 2.261 54 V HA -0.291 3.849 4.120 0.033 0.000 0.246 54 V C 2.673 178.764 176.094 -0.005 0.000 1.047 54 V CA 2.089 64.391 62.300 0.004 0.000 1.015 54 V CB -0.704 31.114 31.823 -0.009 0.000 0.642 54 V HN 0.496 nan 8.190 nan 0.000 0.446 55 M N 0.532 120.122 119.600 -0.016 0.000 2.213 55 M HA -0.054 4.446 4.480 0.033 0.000 0.263 55 M C 2.146 178.435 176.300 -0.018 0.000 1.062 55 M CA 1.902 57.190 55.300 -0.021 0.000 1.105 55 M CB -1.737 30.848 32.600 -0.025 0.000 1.385 55 M HN 0.450 nan 8.290 nan 0.000 0.417 56 G N -0.279 108.512 108.800 -0.014 0.000 2.683 56 G HA2 -0.096 3.884 3.960 0.033 0.000 0.213 56 G HA3 -0.096 3.884 3.960 0.033 0.000 0.213 56 G C 0.767 175.656 174.900 -0.018 0.000 1.142 56 G CA -0.241 44.849 45.100 -0.016 0.000 0.793 56 G HN 0.407 nan 8.290 nan 0.000 0.534 57 N N 1.696 120.389 118.700 -0.012 0.000 2.414 57 N HA 0.025 4.784 4.740 0.033 0.000 0.268 57 N C -1.014 174.470 175.510 -0.044 0.000 1.286 57 N CA -1.113 51.926 53.050 -0.017 0.000 0.896 57 N CB 1.866 40.360 38.487 0.012 0.000 1.093 57 N HN 0.038 nan 8.380 nan 0.000 0.480 58 P HA -0.104 nan 4.420 nan 0.000 0.218 58 P C 0.779 177.999 177.300 -0.132 0.000 1.149 58 P CA 1.246 64.300 63.100 -0.078 0.000 0.817 58 P CB 0.468 32.127 31.700 -0.068 0.000 0.785 59 K N -0.316 119.949 120.400 -0.226 0.000 2.097 59 K HA -0.040 4.300 4.320 0.033 0.000 0.205 59 K C 2.084 178.428 176.600 -0.428 0.000 1.050 59 K CA 0.853 56.844 56.287 -0.494 0.000 0.938 59 K CB -0.645 31.335 32.500 -0.867 0.000 0.718 59 K HN -0.076 nan 8.250 nan 0.000 0.442 60 V N 1.324 121.152 119.914 -0.145 0.000 2.307 60 V HA -0.251 3.889 4.120 0.033 0.000 0.245 60 V C 1.936 178.052 176.094 0.037 0.000 1.045 60 V CA 1.677 64.016 62.300 0.066 0.000 1.024 60 V CB -0.300 31.557 31.823 0.057 0.000 0.651 60 V HN 0.273 nan 8.190 nan 0.000 0.449 61 K N 0.218 120.609 120.400 -0.015 0.000 2.057 61 K HA -0.142 4.198 4.320 0.033 0.000 0.207 61 K C 2.332 178.930 176.600 -0.003 0.000 1.049 61 K CA 1.503 57.781 56.287 -0.016 0.000 0.931 61 K CB -0.450 32.032 32.500 -0.031 0.000 0.714 61 K HN 0.466 nan 8.250 nan 0.000 0.440 62 A N 0.984 123.794 122.820 -0.016 0.000 1.883 62 A HA -0.246 4.094 4.320 0.033 0.000 0.217 62 A C 1.998 179.632 177.584 0.082 0.000 1.186 62 A CA 1.962 54.003 52.037 0.006 0.000 0.624 62 A CB -0.826 18.152 19.000 -0.038 0.000 0.822 62 A HN 0.360 nan 8.150 nan 0.000 0.444 63 H N -0.398 118.689 119.070 0.027 0.000 2.357 63 H HA -0.002 4.545 4.556 -0.016 0.000 0.301 63 H C 2.211 177.608 175.328 0.114 0.000 1.082 63 H CA 1.656 57.790 56.048 0.142 0.000 1.342 63 H CB -0.671 29.287 29.762 0.327 0.000 1.389 63 H HN 0.350 nan 8.280 nan 0.000 0.511 64 G N 0.491 109.313 108.800 0.036 0.000 2.442 64 G HA2 -0.345 3.635 3.960 0.033 0.000 0.219 64 G HA3 -0.345 3.635 3.960 0.033 0.000 0.219 64 G C 1.716 176.593 174.900 -0.038 0.000 1.141 64 G CA 0.929 46.008 45.100 -0.034 0.000 0.763 64 G HN 0.462 nan 8.290 nan 0.000 0.554 65 K N 0.408 120.800 120.400 -0.013 0.000 2.097 65 K HA -0.055 4.285 4.320 0.033 0.000 0.205 65 K C 2.444 179.058 176.600 0.024 0.000 1.050 65 K CA 1.298 57.588 56.287 0.005 0.000 0.938 65 K CB -0.143 32.362 32.500 0.008 0.000 0.718 65 K HN 0.210 nan 8.250 nan 0.000 0.442 66 K N 0.136 120.538 120.400 0.003 0.000 2.025 66 K HA -0.074 4.266 4.320 0.033 0.000 0.207 66 K C 1.982 178.598 176.600 0.028 0.000 1.049 66 K CA 1.251 57.553 56.287 0.025 0.000 0.933 66 K CB -0.008 32.514 32.500 0.036 0.000 0.714 66 K HN -0.058 nan 8.250 nan 0.000 0.438 67 V N 1.362 121.235 119.914 -0.067 0.000 2.261 67 V HA -0.250 3.890 4.120 0.033 0.000 0.246 67 V C 2.156 178.333 176.094 0.138 0.000 1.047 67 V CA 1.460 63.765 62.300 0.008 0.000 1.015 67 V CB -0.381 31.398 31.823 -0.074 0.000 0.642 67 V HN 0.342 nan 8.190 nan 0.000 0.446 68 L N 0.541 121.835 121.223 0.119 0.000 2.191 68 L HA -0.086 4.274 4.340 0.033 0.000 0.212 68 L C 2.513 179.597 176.870 0.357 0.000 1.103 68 L CA 2.180 57.160 54.840 0.234 0.000 0.769 68 L CB -1.745 40.403 42.059 0.149 0.000 0.908 68 L HN 0.485 nan 8.230 nan 0.000 0.438 69 G N -0.752 108.190 108.800 0.236 0.000 2.402 69 G HA2 -0.205 3.775 3.960 0.033 0.000 0.216 69 G HA3 -0.205 3.775 3.960 0.033 0.000 0.216 69 G C 1.720 176.767 174.900 0.245 0.000 1.162 69 G CA 0.783 46.020 45.100 0.228 0.000 0.777 69 G HN 0.480 nan 8.290 nan 0.000 0.539 70 A N 0.228 123.193 122.820 0.241 0.000 1.930 70 A HA 0.136 4.476 4.320 0.033 0.000 0.217 70 A C 2.133 179.929 177.584 0.353 0.000 1.175 70 A CA 1.374 53.559 52.037 0.247 0.000 0.627 70 A CB -0.495 18.668 19.000 0.271 0.000 0.815 70 A HN 0.387 nan 8.150 nan 0.000 0.443 71 F N 0.753 120.845 119.950 0.237 0.000 2.134 71 F HA -0.137 4.420 4.527 0.050 0.000 0.299 71 F C 2.597 178.472 175.800 0.126 0.000 1.097 71 F CA 1.721 59.838 58.000 0.195 0.000 1.264 71 F CB -0.365 38.702 39.000 0.112 0.000 1.001 71 F HN 0.200 nan 8.300 nan 0.000 0.479 72 S N 0.151 116.100 115.700 0.415 0.000 2.370 72 S HA -0.223 4.267 4.470 0.033 0.000 0.226 72 S C 1.583 176.238 174.600 0.092 0.000 1.033 72 S CA 1.731 60.123 58.200 0.319 0.000 1.011 72 S CB -0.491 63.019 63.200 0.516 0.000 0.852 72 S HN 0.470 nan 8.310 nan 0.000 0.457 73 D N 0.544 121.000 120.400 0.093 0.000 2.178 73 D HA -0.023 4.637 4.640 0.033 0.000 0.201 73 D C 2.011 178.311 176.300 0.000 0.000 0.980 73 D CA 1.126 55.148 54.000 0.037 0.000 0.842 73 D CB -0.813 39.971 40.800 -0.026 0.000 0.948 73 D HN 0.486 nan 8.370 nan 0.000 0.472 74 G N 0.481 109.237 108.800 -0.074 0.000 2.408 74 G HA2 -0.170 3.810 3.960 0.033 0.000 0.217 74 G HA3 -0.170 3.810 3.960 0.033 0.000 0.217 74 G C 1.635 176.448 174.900 -0.145 0.000 1.150 74 G CA 0.056 45.118 45.100 -0.063 0.000 0.776 74 G HN 0.263 nan 8.290 nan 0.000 0.542 75 L N 0.561 121.614 121.223 -0.283 0.000 2.265 75 L HA -0.055 4.305 4.340 0.033 0.000 0.215 75 L C 3.099 179.843 176.870 -0.210 0.000 1.117 75 L CA 0.835 55.486 54.840 -0.316 0.000 0.782 75 L CB -0.217 41.578 42.059 -0.439 0.000 0.914 75 L HN 0.345 nan 8.230 nan 0.000 0.441 76 A N -2.008 120.706 122.820 -0.177 0.000 2.208 76 A HA -0.043 4.297 4.320 0.033 0.000 0.209 76 A C 1.014 178.248 177.584 -0.583 0.000 1.161 76 A CA 0.484 52.334 52.037 -0.311 0.000 0.782 76 A CB -0.215 18.613 19.000 -0.287 0.000 0.816 76 A HN 0.474 nan 8.150 nan 0.000 0.477 77 H N -0.793 118.200 119.070 -0.127 0.000 2.790 77 H HA 0.250 4.825 4.556 0.032 0.000 0.232 77 H C 0.643 175.907 175.328 -0.107 0.000 1.313 77 H CA -0.339 55.641 56.048 -0.114 0.000 1.011 77 H CB 0.007 29.688 29.762 -0.136 0.000 2.105 77 H HN 0.267 nan 8.280 nan 0.000 0.580 78 L N 0.628 121.815 121.223 -0.060 0.000 2.263 78 L HA -0.228 4.132 4.340 0.033 0.000 0.216 78 L C 1.781 178.628 176.870 -0.039 0.000 1.111 78 L CA 2.062 56.858 54.840 -0.074 0.000 0.773 78 L CB -0.195 41.792 42.059 -0.120 0.000 0.906 78 L HN 0.443 nan 8.230 nan 0.000 0.439 79 D N -2.427 117.960 120.400 -0.022 0.000 2.317 79 D HA -0.141 4.519 4.640 0.033 0.000 0.211 79 D C 1.027 177.325 176.300 -0.003 0.000 0.966 79 D CA 0.501 54.496 54.000 -0.008 0.000 0.876 79 D CB 0.002 40.798 40.800 -0.006 0.000 0.927 79 D HN 0.055 nan 8.370 nan 0.000 0.519 80 N N -0.035 118.669 118.700 0.007 0.000 2.651 80 N HA 0.150 4.910 4.740 0.033 0.000 0.277 80 N C 0.494 175.994 175.510 -0.016 0.000 1.787 80 N CA -0.142 52.901 53.050 -0.012 0.000 0.818 80 N CB 0.549 39.026 38.487 -0.016 0.000 1.316 80 N HN 0.106 nan 8.380 nan 0.000 0.503 81 L N 0.020 121.248 121.223 0.008 0.000 2.083 81 L HA -0.141 4.219 4.340 0.033 0.000 0.209 81 L C 2.214 179.147 176.870 0.105 0.000 1.083 81 L CA 0.971 55.867 54.840 0.094 0.000 0.752 81 L CB -0.104 41.995 42.059 0.066 0.000 0.899 81 L HN 0.144 nan 8.230 nan 0.000 0.433 82 K N 0.389 120.776 120.400 -0.023 0.000 1.991 82 K HA -0.144 4.196 4.320 0.033 0.000 0.212 82 K C 2.098 178.680 176.600 -0.029 0.000 1.049 82 K CA 1.747 57.978 56.287 -0.093 0.000 0.932 82 K CB -1.021 31.316 32.500 -0.271 0.000 0.717 82 K HN 0.383 nan 8.250 nan 0.000 0.441 83 G N 0.511 109.277 108.800 -0.056 0.000 2.422 83 G HA2 -0.209 3.771 3.960 0.033 0.000 0.218 83 G HA3 -0.209 3.771 3.960 0.033 0.000 0.218 83 G C 1.559 176.389 174.900 -0.117 0.000 1.140 83 G CA 1.308 46.371 45.100 -0.061 0.000 0.775 83 G HN 0.275 nan 8.290 nan 0.000 0.545 84 T N 0.789 115.231 114.554 -0.186 0.000 2.746 84 T HA -0.060 4.310 4.350 0.033 0.000 0.267 84 T C 1.541 175.953 174.700 -0.481 0.000 1.039 84 T CA 0.872 62.724 62.100 -0.414 0.000 1.142 84 T CB -0.263 68.268 68.868 -0.562 0.000 0.866 84 T HN 0.265 nan 8.240 nan 0.000 0.444 85 F N 0.630 120.525 119.950 -0.092 0.000 2.641 85 F HA 0.530 5.080 4.527 0.038 0.000 0.302 85 F C 1.972 177.765 175.800 -0.012 0.000 1.098 85 F CA -0.653 57.309 58.000 -0.065 0.000 1.318 85 F CB -0.487 38.451 39.000 -0.103 0.000 1.035 85 F HN 0.075 nan 8.300 nan 0.000 0.551 86 A N 0.155 123.045 122.820 0.116 0.000 1.873 86 A HA -0.228 4.112 4.320 0.033 0.000 0.218 86 A C 2.331 179.981 177.584 0.110 0.000 1.193 86 A CA 2.677 54.788 52.037 0.124 0.000 0.629 86 A CB -1.166 17.881 19.000 0.077 0.000 0.826 86 A HN 0.319 nan 8.150 nan 0.000 0.447 87 T N 0.341 114.936 114.554 0.069 0.000 2.746 87 T HA -0.066 4.304 4.350 0.033 0.000 0.267 87 T C 1.787 176.556 174.700 0.115 0.000 1.039 87 T CA 1.438 63.578 62.100 0.066 0.000 1.142 87 T CB -0.357 68.529 68.868 0.030 0.000 0.866 87 T HN 0.354 nan 8.240 nan 0.000 0.444 88 L N 0.811 122.134 121.223 0.167 0.000 2.201 88 L HA -0.055 4.305 4.340 0.033 0.000 0.212 88 L C 2.847 179.926 176.870 0.348 0.000 1.105 88 L CA 0.745 55.753 54.840 0.279 0.000 0.775 88 L CB -0.502 41.752 42.059 0.324 0.000 0.913 88 L HN 0.292 nan 8.230 nan 0.000 0.440 89 S N -0.073 115.769 115.700 0.237 0.000 2.345 89 S HA -0.208 4.282 4.470 0.033 0.000 0.220 89 S C 1.854 176.568 174.600 0.191 0.000 1.031 89 S CA 1.366 59.715 58.200 0.248 0.000 0.996 89 S CB -0.052 63.296 63.200 0.246 0.000 0.882 89 S HN 0.404 nan 8.310 nan 0.000 0.445 90 E N 0.185 120.459 120.200 0.123 0.000 2.085 90 E HA -0.180 4.190 4.350 0.033 0.000 0.194 90 E C 2.094 178.701 176.600 0.010 0.000 0.994 90 E CA 1.421 57.849 56.400 0.046 0.000 0.801 90 E CB -0.299 29.428 29.700 0.045 0.000 0.743 90 E HN 0.446 nan 8.360 nan 0.000 0.453 91 L N 0.479 121.736 121.223 0.057 0.000 2.017 91 L HA -0.191 4.169 4.340 0.033 0.000 0.208 91 L C 1.945 178.771 176.870 -0.073 0.000 1.073 91 L CA 2.031 56.864 54.840 -0.011 0.000 0.745 91 L CB -0.480 41.581 42.059 0.003 0.000 0.894 91 L HN 0.093 nan 8.230 nan 0.000 0.432 92 H N -2.029 117.050 119.070 0.015 0.000 2.456 92 H HA -0.149 4.420 4.556 0.021 0.000 0.296 92 H C 2.298 177.566 175.328 -0.100 0.000 1.079 92 H CA 1.643 57.734 56.048 0.072 0.000 1.322 92 H CB -0.357 29.621 29.762 0.360 0.000 1.388 92 H HN 0.573 nan 8.280 nan 0.000 0.538 93 C N 0.132 119.254 119.300 -0.298 0.000 2.668 93 C HA -0.061 4.419 4.460 0.033 0.000 0.283 93 C C 2.260 177.058 174.990 -0.320 0.000 1.317 93 C CA 0.743 59.345 59.018 -0.695 0.000 1.696 93 C CB -0.391 26.651 27.740 -1.163 0.000 2.138 93 C HN 0.516 nan 8.230 nan 0.000 0.520 94 D N 0.514 120.788 120.400 -0.210 0.000 2.117 94 D HA -0.087 4.573 4.640 0.033 0.000 0.198 94 D C 2.280 178.434 176.300 -0.242 0.000 0.982 94 D CA 1.343 55.278 54.000 -0.108 0.000 0.828 94 D CB -0.316 40.486 40.800 0.003 0.000 0.967 94 D HN 0.610 nan 8.370 nan 0.000 0.464 95 K N -0.350 119.866 120.400 -0.306 0.000 2.214 95 K HA 0.203 4.542 4.320 0.033 0.000 0.201 95 K C 2.134 178.394 176.600 -0.566 0.000 1.049 95 K CA 0.143 56.220 56.287 -0.350 0.000 0.978 95 K CB 0.366 32.760 32.500 -0.177 0.000 0.842 95 K HN 0.079 nan 8.250 nan 0.000 0.474 96 L N 0.085 121.029 121.223 -0.465 0.000 2.416 96 L HA 0.075 4.435 4.340 0.033 0.000 0.216 96 L C -0.188 176.556 176.870 -0.210 0.000 1.098 96 L CA 0.116 54.763 54.840 -0.322 0.000 0.840 96 L CB -0.409 41.501 42.059 -0.249 0.000 0.981 96 L HN 0.314 nan 8.230 nan 0.000 0.462 97 H N -0.871 118.220 119.070 0.034 0.000 2.756 97 H HA -0.104 4.471 4.556 0.032 0.000 0.315 97 H C -0.286 175.155 175.328 0.188 0.000 1.210 97 H CA 0.131 56.236 56.048 0.096 0.000 1.150 97 H CB -2.222 27.597 29.762 0.096 0.000 1.463 97 H HN 0.074 nan 8.280 nan 0.000 0.427 98 V N 1.450 121.452 119.914 0.146 0.000 2.406 98 V HA 0.036 4.176 4.120 0.033 0.000 0.272 98 V C 1.034 177.106 176.094 -0.036 0.000 1.043 98 V CA -0.558 61.640 62.300 -0.170 0.000 0.915 98 V CB 1.772 33.378 31.823 -0.361 0.000 0.988 98 V HN 0.290 nan 8.190 nan 0.000 0.466 99 D N 7.865 128.247 120.400 -0.030 0.000 2.412 99 D HA 0.072 4.732 4.640 0.033 0.000 0.257 99 D C -1.453 174.548 176.300 -0.498 0.000 1.217 99 D CA -1.649 52.288 54.000 -0.105 0.000 0.897 99 D CB 1.720 42.547 40.800 0.045 0.000 1.132 99 D HN 0.243 nan 8.370 nan 0.000 0.493 100 P HA -0.140 nan 4.420 nan 0.000 0.220 100 P C 0.944 177.876 177.300 -0.613 0.000 1.144 100 P CA 0.712 63.241 63.100 -0.952 0.000 0.800 100 P CB 0.304 31.619 31.700 -0.643 0.000 0.772 101 E N -0.400 119.592 120.200 -0.347 0.000 2.209 101 E HA -0.166 4.204 4.350 0.033 0.000 0.196 101 E C 1.500 177.996 176.600 -0.173 0.000 0.993 101 E CA 0.937 57.231 56.400 -0.177 0.000 0.819 101 E CB -0.898 28.753 29.700 -0.082 0.000 0.745 101 E HN 0.463 nan 8.360 nan 0.000 0.477 102 N N -0.249 118.278 118.700 -0.289 0.000 2.309 102 N HA -0.108 4.652 4.740 0.033 0.000 0.182 102 N C 1.389 176.837 175.510 -0.105 0.000 1.018 102 N CA 0.622 53.556 53.050 -0.193 0.000 0.876 102 N CB -0.133 38.220 38.487 -0.223 0.000 0.972 102 N HN 0.067 nan 8.380 nan 0.000 0.434 103 F N 1.007 120.912 119.950 -0.075 0.000 2.186 103 F HA 0.012 4.542 4.527 0.006 0.000 0.299 103 F C 2.287 178.052 175.800 -0.058 0.000 1.090 103 F CA 0.706 58.656 58.000 -0.084 0.000 1.307 103 F CB -0.593 38.327 39.000 -0.133 0.000 1.019 103 F HN -0.089 nan 8.300 nan 0.000 0.489 104 R N 0.163 120.723 120.500 0.099 0.000 2.075 104 R HA -0.075 4.285 4.340 0.033 0.000 0.232 104 R C 2.277 178.581 176.300 0.007 0.000 1.126 104 R CA 1.014 57.141 56.100 0.045 0.000 0.963 104 R CB -0.597 29.707 30.300 0.006 0.000 0.858 104 R HN 0.255 nan 8.270 nan 0.000 0.435 105 L N 0.104 121.294 121.223 -0.055 0.000 2.046 105 L HA -0.192 4.168 4.340 0.033 0.000 0.208 105 L C 2.266 179.127 176.870 -0.014 0.000 1.077 105 L CA 0.785 55.538 54.840 -0.144 0.000 0.747 105 L CB -0.453 41.405 42.059 -0.334 0.000 0.896 105 L HN 0.230 nan 8.230 nan 0.000 0.432 106 L N 0.221 121.466 121.223 0.038 0.000 2.083 106 L HA -0.072 4.288 4.340 0.033 0.000 0.209 106 L C 2.336 179.235 176.870 0.049 0.000 1.083 106 L CA 2.029 56.908 54.840 0.066 0.000 0.752 106 L CB -0.985 41.134 42.059 0.100 0.000 0.899 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 G N -0.776 108.062 108.800 0.065 0.000 2.418 107 G HA2 -0.309 3.670 3.960 0.033 0.000 0.217 107 G HA3 -0.309 3.670 3.960 0.033 0.000 0.217 107 G C 1.442 176.388 174.900 0.077 0.000 1.158 107 G CA 0.847 45.992 45.100 0.075 0.000 0.771 107 G HN 0.440 nan 8.290 nan 0.000 0.545 108 N N 0.195 118.941 118.700 0.076 0.000 2.188 108 N HA -0.071 4.689 4.740 0.033 0.000 0.184 108 N C 2.342 177.907 175.510 0.092 0.000 1.018 108 N CA 0.909 54.014 53.050 0.093 0.000 0.858 108 N CB -0.424 38.117 38.487 0.091 0.000 0.989 108 N HN 0.185 nan 8.380 nan 0.000 0.426 109 V N 1.267 121.236 119.914 0.093 0.000 2.358 109 V HA -0.156 3.983 4.120 0.033 0.000 0.246 109 V C 2.322 178.422 176.094 0.010 0.000 1.047 109 V CA 0.934 63.276 62.300 0.071 0.000 1.035 109 V CB -0.519 31.357 31.823 0.087 0.000 0.658 109 V HN 0.208 nan 8.190 nan 0.000 0.452 110 L N 0.086 121.304 121.223 -0.008 0.000 2.042 110 L HA -0.124 4.236 4.340 0.033 0.000 0.210 110 L C 2.335 179.164 176.870 -0.069 0.000 1.076 110 L CA 1.876 56.679 54.840 -0.061 0.000 0.749 110 L CB -0.561 41.430 42.059 -0.115 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.328 118.586 119.914 0.000 0.000 2.343 111 V HA -0.330 3.809 4.120 0.033 0.000 0.247 111 V C 2.634 178.681 176.094 -0.077 0.000 1.051 111 V CA 1.811 64.124 62.300 0.022 0.000 1.036 111 V CB -0.710 31.231 31.823 0.197 0.000 0.654 111 V HN 0.639 nan 8.190 nan 0.000 0.451 112 C N -0.785 118.505 119.300 -0.016 0.000 2.425 112 C HA -0.100 4.380 4.460 0.033 0.000 0.277 112 C C 2.747 177.695 174.990 -0.069 0.000 1.280 112 C CA 0.833 59.837 59.018 -0.023 0.000 1.744 112 C CB -0.769 26.968 27.740 -0.005 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.799 120.661 119.914 -0.086 0.000 2.358 113 V HA -0.188 3.951 4.120 0.033 0.000 0.246 113 V C 2.317 178.335 176.094 -0.126 0.000 1.047 113 V CA 1.750 64.010 62.300 -0.068 0.000 1.035 113 V CB -0.538 31.236 31.823 -0.081 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.010 121.065 121.223 -0.280 0.000 2.083 114 L HA -0.158 4.202 4.340 0.033 0.000 0.209 114 L C 2.718 179.282 176.870 -0.510 0.000 1.083 114 L CA 1.565 56.175 54.840 -0.384 0.000 0.752 114 L CB -0.816 40.786 42.059 -0.762 0.000 0.899 114 L HN 0.369 nan 8.230 nan 0.000 0.433 115 A N -1.000 121.409 122.820 -0.686 0.000 1.898 115 A HA -0.270 4.070 4.320 0.033 0.000 0.216 115 A C 2.263 179.840 177.584 -0.012 0.000 1.181 115 A CA 1.622 53.487 52.037 -0.286 0.000 0.620 115 A CB -0.953 18.040 19.000 -0.012 0.000 0.819 115 A HN 0.516 nan 8.150 nan 0.000 0.442 116 H N -2.031 116.969 119.070 -0.117 0.000 2.353 116 H HA -0.192 4.383 4.556 0.032 0.000 0.300 116 H C 2.165 177.423 175.328 -0.117 0.000 1.090 116 H CA 1.739 57.736 56.048 -0.084 0.000 1.327 116 H CB -0.222 29.492 29.762 -0.080 0.000 1.383 116 H HN 0.710 nan 8.280 nan 0.000 0.508 117 H N -0.367 118.508 119.070 -0.326 0.000 2.333 117 H HA -0.106 4.472 4.556 0.036 0.000 0.302 117 H C 1.366 176.313 175.328 -0.634 0.000 1.075 117 H CA 1.511 57.208 56.048 -0.584 0.000 1.348 117 H CB -0.051 29.278 29.762 -0.721 0.000 1.393 117 H HN 0.317 nan 8.280 nan 0.000 0.509 118 F N 0.306 120.205 119.950 -0.086 0.000 2.776 118 F HA 0.182 4.727 4.527 0.029 0.000 0.300 118 F C 1.957 177.747 175.800 -0.016 0.000 1.116 118 F CA 0.587 58.559 58.000 -0.047 0.000 1.375 118 F CB -0.030 39.014 39.000 0.073 0.000 1.109 118 F HN 0.374 nan 8.300 nan 0.000 0.585 119 G N 1.793 110.653 108.800 0.100 0.000 2.611 119 G HA2 -0.496 3.484 3.960 0.033 0.000 0.301 119 G HA3 -0.496 3.484 3.960 0.033 0.000 0.301 119 G C 1.288 176.292 174.900 0.173 0.000 1.233 119 G CA 0.790 45.949 45.100 0.098 0.000 0.993 119 G HN 0.473 nan 8.290 nan 0.000 0.553 120 K N 0.974 121.447 120.400 0.121 0.000 2.281 120 K HA -0.019 4.321 4.320 0.033 0.000 0.203 120 K C 2.102 178.783 176.600 0.135 0.000 1.046 120 K CA 2.293 58.649 56.287 0.115 0.000 0.938 120 K CB -0.138 32.405 32.500 0.072 0.000 0.737 120 K HN 0.651 nan 8.250 nan 0.000 0.458 121 E N 0.032 120.335 120.200 0.172 0.000 2.268 121 E HA -0.143 4.227 4.350 0.033 0.000 0.195 121 E C -0.277 176.442 176.600 0.198 0.000 0.995 121 E CA 0.197 56.694 56.400 0.162 0.000 0.836 121 E CB 0.007 29.816 29.700 0.182 0.000 0.763 121 E HN 0.395 nan 8.360 nan 0.000 0.491 122 F N 2.948 122.956 119.950 0.096 0.000 2.626 122 F HA 0.121 4.671 4.527 0.039 0.000 0.353 122 F C 0.061 175.906 175.800 0.075 0.000 1.230 122 F CA -0.343 57.708 58.000 0.084 0.000 1.298 122 F CB -0.390 38.685 39.000 0.124 0.000 1.670 122 F HN -0.156 nan 8.300 nan 0.000 0.633 123 T N 1.809 116.319 114.554 -0.073 0.000 2.813 123 T HA 0.192 4.562 4.350 0.033 0.000 0.297 123 T C -1.556 173.044 174.700 -0.168 0.000 1.036 123 T CA -1.442 60.613 62.100 -0.075 0.000 1.044 123 T CB 1.133 69.974 68.868 -0.045 0.000 0.993 123 T HN 0.165 nan 8.240 nan 0.000 0.535 124 P HA -0.073 nan 4.420 nan 0.000 0.216 124 P C -1.441 175.794 177.300 -0.108 0.000 1.157 124 P CA 1.471 64.523 63.100 -0.080 0.000 0.880 124 P CB -1.179 30.504 31.700 -0.029 0.000 0.791 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.595 178.826 177.300 -0.116 0.000 1.150 125 P CA 1.024 64.074 63.100 -0.083 0.000 0.832 125 P CB -0.453 31.211 31.700 -0.060 0.000 0.787 126 V N 0.160 119.970 119.914 -0.173 0.000 2.358 126 V HA -0.256 3.884 4.120 0.033 0.000 0.246 126 V C 2.766 178.699 176.094 -0.268 0.000 1.047 126 V CA 1.944 64.129 62.300 -0.191 0.000 1.035 126 V CB -1.282 30.404 31.823 -0.228 0.000 0.658 126 V HN 0.195 nan 8.190 nan 0.000 0.452 127 Q N 0.252 119.729 119.800 -0.539 0.000 2.084 127 Q HA -0.224 4.136 4.340 0.033 0.000 0.202 127 Q C 2.231 178.209 176.000 -0.037 0.000 0.978 127 Q CA 2.058 57.620 55.803 -0.401 0.000 0.844 127 Q CB -0.303 28.266 28.738 -0.282 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.426 128 A N 0.957 123.741 122.820 -0.061 0.000 1.908 128 A HA -0.164 4.176 4.320 0.033 0.000 0.218 128 A C 2.319 179.896 177.584 -0.012 0.000 1.181 128 A CA 1.898 53.925 52.037 -0.017 0.000 0.627 128 A CB -1.066 17.913 19.000 -0.034 0.000 0.818 128 A HN 0.599 nan 8.150 nan 0.000 0.445 129 A N -1.896 120.897 122.820 -0.045 0.000 1.930 129 A HA -0.054 4.286 4.320 0.033 0.000 0.217 129 A C 2.081 179.599 177.584 -0.110 0.000 1.175 129 A CA 1.508 53.483 52.037 -0.104 0.000 0.627 129 A CB -0.719 18.184 19.000 -0.162 0.000 0.815 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.189 120.501 120.300 0.020 0.000 2.314 130 Y HA -0.141 4.429 4.550 0.034 0.000 0.293 130 Y C 2.753 178.717 175.900 0.107 0.000 1.129 130 Y CA 1.554 59.719 58.100 0.109 0.000 1.201 130 Y CB 0.023 38.633 38.460 0.249 0.000 0.999 130 Y HN 0.335 nan 8.280 nan 0.000 0.541 131 Q N 0.218 120.144 119.800 0.209 0.000 2.167 131 Q HA -0.175 4.185 4.340 0.033 0.000 0.202 131 Q C 1.955 178.007 176.000 0.087 0.000 0.970 131 Q CA 1.226 57.119 55.803 0.150 0.000 0.855 131 Q CB -0.183 28.622 28.738 0.110 0.000 0.911 131 Q HN 0.472 nan 8.270 nan 0.000 0.438 132 K N -0.038 120.385 120.400 0.038 0.000 2.057 132 K HA -0.071 4.269 4.320 0.033 0.000 0.206 132 K C 2.195 178.786 176.600 -0.014 0.000 1.050 132 K CA 0.889 57.175 56.287 -0.001 0.000 0.935 132 K CB 0.020 32.496 32.500 -0.040 0.000 0.715 132 K HN -0.051 nan 8.250 nan 0.000 0.439 133 V N 1.123 121.022 119.914 -0.024 0.000 2.270 133 V HA -0.236 3.904 4.120 0.033 0.000 0.245 133 V C 2.294 178.400 176.094 0.019 0.000 1.043 133 V CA 1.959 64.227 62.300 -0.053 0.000 1.014 133 V CB -0.453 31.303 31.823 -0.111 0.000 0.645 133 V HN 0.252 nan 8.190 nan 0.000 0.447 134 V N -0.665 119.340 119.914 0.152 0.000 2.490 134 V HA -0.145 3.995 4.120 0.033 0.000 0.250 134 V C 2.434 178.574 176.094 0.076 0.000 1.061 134 V CA 1.910 64.323 62.300 0.190 0.000 1.064 134 V CB -1.431 30.529 31.823 0.228 0.000 0.670 134 V HN 0.390 nan 8.190 nan 0.000 0.461 135 A N 1.326 124.177 122.820 0.051 0.000 1.930 135 A HA 0.117 4.456 4.320 0.033 0.000 0.217 135 A C 2.375 179.950 177.584 -0.014 0.000 1.175 135 A CA 1.757 53.808 52.037 0.024 0.000 0.627 135 A CB -1.375 17.641 19.000 0.026 0.000 0.815 135 A HN 0.678 nan 8.150 nan 0.000 0.443 136 G N -0.663 108.116 108.800 -0.035 0.000 2.408 136 G HA2 -0.055 3.925 3.960 0.033 0.000 0.217 136 G HA3 -0.055 3.925 3.960 0.033 0.000 0.217 136 G C 1.480 176.306 174.900 -0.124 0.000 1.150 136 G CA 1.155 46.215 45.100 -0.066 0.000 0.776 136 G HN 0.292 nan 8.290 nan 0.000 0.542 137 V N 1.482 121.289 119.914 -0.179 0.000 2.358 137 V HA -0.091 4.049 4.120 0.033 0.000 0.246 137 V C 3.308 179.175 176.094 -0.379 0.000 1.047 137 V CA 1.927 64.002 62.300 -0.376 0.000 1.035 137 V CB -0.704 30.876 31.823 -0.405 0.000 0.658 137 V HN 0.456 nan 8.190 nan 0.000 0.452 138 A N 0.379 123.087 122.820 -0.186 0.000 1.933 138 A HA -0.265 4.074 4.320 0.033 0.000 0.218 138 A C 2.003 179.547 177.584 -0.067 0.000 1.175 138 A CA 2.331 54.305 52.037 -0.105 0.000 0.628 138 A CB -0.808 18.220 19.000 0.046 0.000 0.814 138 A HN 0.697 nan 8.150 nan 0.000 0.444 139 N N -0.152 118.515 118.700 -0.054 0.000 2.331 139 N HA 0.063 4.823 4.740 0.033 0.000 0.180 139 N C 1.807 177.313 175.510 -0.007 0.000 1.019 139 N CA 0.814 53.859 53.050 -0.007 0.000 0.881 139 N CB -0.182 38.305 38.487 -0.000 0.000 0.972 139 N HN 0.491 nan 8.380 nan 0.000 0.435 140 A N 0.794 123.559 122.820 -0.091 0.000 1.929 140 A HA -0.006 4.334 4.320 0.033 0.000 0.216 140 A C 2.029 179.594 177.584 -0.032 0.000 1.176 140 A CA 0.835 52.837 52.037 -0.060 0.000 0.628 140 A CB -0.459 18.501 19.000 -0.067 0.000 0.816 140 A HN 0.194 nan 8.150 nan 0.000 0.444 141 L N -1.168 119.911 121.223 -0.241 0.000 2.313 141 L HA -0.045 4.315 4.340 0.033 0.000 0.214 141 L C 2.626 179.531 176.870 0.059 0.000 1.119 141 L CA 0.787 55.439 54.840 -0.313 0.000 0.809 141 L CB -0.133 41.282 42.059 -1.072 0.000 0.933 141 L HN 0.431 nan 8.230 nan 0.000 0.449 142 A N -2.175 120.715 122.820 0.116 0.000 2.238 142 A HA -0.109 4.231 4.320 0.033 0.000 0.210 142 A C 2.012 179.749 177.584 0.256 0.000 1.179 142 A CA 0.048 52.161 52.037 0.127 0.000 0.827 142 A CB -0.672 18.321 19.000 -0.012 0.000 0.856 142 A HN 0.410 nan 8.150 nan 0.000 0.488 143 H N 0.177 119.338 119.070 0.152 0.000 2.387 143 H HA -0.075 4.500 4.556 0.031 0.000 0.299 143 H C 1.029 176.474 175.328 0.195 0.000 1.099 143 H CA 1.715 57.847 56.048 0.141 0.000 1.315 143 H CB 0.261 30.078 29.762 0.092 0.000 1.380 143 H HN 0.316 nan 8.280 nan 0.000 0.513 144 K N 0.153 120.676 120.400 0.205 0.000 2.417 144 K HA 0.061 4.401 4.320 0.033 0.000 0.196 144 K C -0.692 176.049 176.600 0.235 0.000 1.023 144 K CA -0.259 56.100 56.287 0.121 0.000 1.122 144 K CB -0.026 32.554 32.500 0.135 0.000 0.850 144 K HN 0.159 nan 8.250 nan 0.000 0.521 145 Y N 0.973 121.342 120.300 0.116 0.000 2.480 145 Y HA 0.116 4.683 4.550 0.029 0.000 0.338 145 Y C 0.889 176.877 175.900 0.145 0.000 1.220 145 Y CA 0.103 58.276 58.100 0.122 0.000 1.430 145 Y CB 0.366 38.869 38.460 0.072 0.000 1.311 145 Y HN 0.277 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.130 119.070 0.101 0.000 2.539 146 H HA 0.000 4.576 4.556 0.033 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496