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 1hbs_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA 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 0.000 176.190 176.094 0.161 0.000 1.182 1 V CA 0.000 62.351 62.300 0.085 0.000 1.235 1 V CB 0.000 31.881 31.823 0.096 0.000 1.184 2 H N 0.869 119.912 119.070 -0.046 0.000 3.218 2 H HA 0.429 4.985 4.556 0.000 0.000 0.300 2 H C -2.373 172.920 175.328 -0.057 0.000 1.304 2 H CA -0.603 55.417 56.048 -0.047 0.000 1.562 2 H CB -0.179 29.561 29.762 -0.037 0.000 2.216 2 H HN 0.564 nan 8.280 nan 0.000 0.371 3 L N 3.698 124.794 121.223 -0.211 0.000 2.275 3 L HA 0.328 4.668 4.340 0.000 0.000 0.288 3 L C 0.421 177.142 176.870 -0.248 0.000 1.046 3 L CA -0.374 54.308 54.840 -0.262 0.000 0.805 3 L CB 1.682 43.629 42.059 -0.187 0.000 1.193 3 L HN 0.708 nan 8.230 nan 0.000 0.426 4 T N 5.028 119.415 114.554 -0.279 0.000 2.904 4 T HA 0.150 4.501 4.350 0.000 0.000 0.290 4 T C -1.710 172.910 174.700 -0.133 0.000 1.018 4 T CA -0.909 61.073 62.100 -0.196 0.000 1.075 4 T CB 1.453 70.195 68.868 -0.209 0.000 0.986 4 T HN 0.415 nan 8.240 nan 0.000 0.523 5 P HA -0.025 nan 4.420 nan 0.000 0.228 5 P C 1.240 178.493 177.300 -0.077 0.000 1.151 5 P CA 0.231 63.283 63.100 -0.079 0.000 0.770 5 P CB 0.233 31.899 31.700 -0.058 0.000 0.786 6 V N -0.132 119.733 119.914 -0.082 0.000 2.685 6 V HA -0.096 4.024 4.120 0.000 0.000 0.244 6 V C 1.751 177.790 176.094 -0.091 0.000 1.054 6 V CA 1.333 63.590 62.300 -0.072 0.000 1.076 6 V CB -0.579 31.208 31.823 -0.060 0.000 0.725 6 V HN 0.066 nan 8.190 nan 0.000 0.467 7 E N 0.224 120.352 120.200 -0.119 0.000 2.152 7 E HA -0.209 4.141 4.350 0.000 0.000 0.192 7 E C 2.049 178.545 176.600 -0.174 0.000 0.983 7 E CA 1.074 57.384 56.400 -0.150 0.000 0.818 7 E CB -0.207 29.381 29.700 -0.187 0.000 0.758 7 E HN 0.560 nan 8.360 nan 0.000 0.467 8 K N 1.386 121.695 120.400 -0.152 0.000 2.103 8 K HA -0.111 4.209 4.320 0.000 0.000 0.204 8 K C 2.364 178.898 176.600 -0.111 0.000 1.052 8 K CA 1.010 57.210 56.287 -0.146 0.000 0.945 8 K CB -0.076 32.341 32.500 -0.138 0.000 0.722 8 K HN 0.003 nan 8.250 nan 0.000 0.443 9 S N 0.576 116.226 115.700 -0.084 0.000 2.380 9 S HA -0.287 4.183 4.470 0.000 0.000 0.229 9 S C 1.987 176.562 174.600 -0.042 0.000 1.050 9 S CA 1.947 60.114 58.200 -0.055 0.000 1.100 9 S CB -0.508 62.665 63.200 -0.045 0.000 0.984 9 S HN 0.490 nan 8.310 nan 0.000 0.434 10 A N 0.607 123.394 122.820 -0.055 0.000 1.869 10 A HA -0.129 4.192 4.320 0.000 0.000 0.218 10 A C 2.525 180.099 177.584 -0.017 0.000 1.203 10 A CA 2.400 54.410 52.037 -0.045 0.000 0.638 10 A CB -1.469 17.485 19.000 -0.077 0.000 0.831 10 A HN 0.818 nan 8.150 nan 0.000 0.450 11 V N -1.155 118.672 119.914 -0.144 0.000 2.591 11 V HA -0.126 3.994 4.120 0.000 0.000 0.249 11 V C 2.394 178.511 176.094 0.039 0.000 1.053 11 V CA 2.918 65.027 62.300 -0.319 0.000 1.068 11 V CB -0.860 30.394 31.823 -0.949 0.000 0.689 11 V HN 0.632 nan 8.190 nan 0.000 0.462 12 T N 0.747 115.292 114.554 -0.016 0.000 2.555 12 T HA -0.246 4.104 4.350 0.000 0.000 0.264 12 T C 1.972 176.772 174.700 0.167 0.000 1.083 12 T CA 2.494 64.633 62.100 0.065 0.000 1.179 12 T CB -0.685 68.190 68.868 0.012 0.000 0.863 12 T HN 0.729 nan 8.240 nan 0.000 0.412 13 A N 1.455 124.341 122.820 0.110 0.000 1.908 13 A HA -0.038 4.282 4.320 0.000 0.000 0.218 13 A C 2.276 179.923 177.584 0.106 0.000 1.181 13 A CA 1.441 53.535 52.037 0.095 0.000 0.627 13 A CB -0.780 18.250 19.000 0.050 0.000 0.818 13 A HN 0.510 nan 8.150 nan 0.000 0.445 14 L N -1.646 119.660 121.223 0.140 0.000 2.240 14 L HA -0.056 4.284 4.340 0.000 0.000 0.211 14 L C 2.016 178.972 176.870 0.143 0.000 1.106 14 L CA 1.284 56.075 54.840 -0.083 0.000 0.793 14 L CB -0.931 41.005 42.059 -0.206 0.000 0.927 14 L HN 0.770 nan 8.230 nan 0.000 0.446 15 W N 1.139 122.518 121.300 0.133 0.000 2.374 15 W HA -0.191 4.469 4.660 0.000 0.000 0.288 15 W C 2.021 178.606 176.519 0.110 0.000 1.218 15 W CA 0.901 58.341 57.345 0.159 0.000 1.245 15 W CB -0.059 29.508 29.460 0.177 0.000 1.126 15 W HN 0.367 nan 8.180 nan 0.000 0.545 16 G N 1.222 110.171 108.800 0.248 0.000 2.679 16 G HA2 -0.376 3.584 3.960 0.000 0.000 0.222 16 G HA3 -0.376 3.584 3.960 0.000 0.000 0.222 16 G C 1.524 176.458 174.900 0.056 0.000 1.164 16 G CA 1.319 46.496 45.100 0.129 0.000 0.769 16 G HN 0.096 nan 8.290 nan 0.000 0.610 17 K N -0.056 120.387 120.400 0.070 0.000 2.288 17 K HA 0.057 4.377 4.320 0.000 0.000 0.201 17 K C 0.949 177.629 176.600 0.132 0.000 1.048 17 K CA 0.294 56.676 56.287 0.158 0.000 0.956 17 K CB -0.132 32.529 32.500 0.269 0.000 0.746 17 K HN 0.377 nan 8.250 nan 0.000 0.461 18 V N 1.560 121.446 119.914 -0.047 0.000 2.483 18 V HA 0.263 4.383 4.120 0.000 0.000 0.295 18 V C -0.105 175.794 176.094 -0.325 0.000 1.035 18 V CA -1.496 60.665 62.300 -0.232 0.000 0.896 18 V CB 1.549 33.015 31.823 -0.595 0.000 0.986 18 V HN 0.016 nan 8.190 nan 0.000 0.447 19 N N 3.137 121.691 118.700 -0.243 0.000 2.420 19 N HA 0.176 4.916 4.740 0.000 0.000 0.249 19 N C 0.706 176.088 175.510 -0.213 0.000 1.033 19 N CA -0.057 52.886 53.050 -0.178 0.000 0.944 19 N CB 1.682 40.096 38.487 -0.123 0.000 1.113 19 N HN 0.706 nan 8.380 nan 0.000 0.502 20 V N 1.046 120.853 119.914 -0.179 0.000 2.809 20 V HA -0.038 4.082 4.120 0.000 0.000 0.256 20 V C 1.105 177.163 176.094 -0.059 0.000 1.080 20 V CA 1.337 63.569 62.300 -0.114 0.000 1.102 20 V CB -0.390 31.444 31.823 0.018 0.000 0.705 20 V HN 0.377 nan 8.190 nan 0.000 0.475 21 D N 1.402 121.769 120.400 -0.055 0.000 2.088 21 D HA -0.189 4.451 4.640 0.000 0.000 0.196 21 D C 2.248 178.521 176.300 -0.046 0.000 0.983 21 D CA 2.225 56.205 54.000 -0.032 0.000 0.846 21 D CB -0.374 40.410 40.800 -0.025 0.000 0.992 21 D HN 0.803 nan 8.370 nan 0.000 0.448 22 E N 0.586 120.746 120.200 -0.067 0.000 2.072 22 E HA -0.125 4.225 4.350 0.000 0.000 0.191 22 E C 2.100 178.637 176.600 -0.106 0.000 0.985 22 E CA 0.832 57.193 56.400 -0.065 0.000 0.801 22 E CB -0.289 29.374 29.700 -0.062 0.000 0.750 22 E HN 0.089 nan 8.360 nan 0.000 0.452 23 V N 1.274 121.090 119.914 -0.163 0.000 2.667 23 V HA -0.086 4.034 4.120 0.000 0.000 0.252 23 V C 2.235 178.251 176.094 -0.130 0.000 1.065 23 V CA 1.606 63.776 62.300 -0.216 0.000 1.083 23 V CB -0.879 30.721 31.823 -0.371 0.000 0.692 23 V HN 0.609 nan 8.190 nan 0.000 0.468 24 G N 0.522 109.275 108.800 -0.079 0.000 3.710 24 G HA2 -0.438 3.522 3.960 0.000 0.000 0.250 24 G HA3 -0.438 3.522 3.960 0.000 0.000 0.250 24 G C 1.426 176.313 174.900 -0.021 0.000 1.046 24 G CA 1.421 46.493 45.100 -0.046 0.000 0.713 24 G HN 0.748 nan 8.290 nan 0.000 0.749 25 G N -0.630 108.160 108.800 -0.016 0.000 2.598 25 G HA2 0.105 4.065 3.960 0.000 0.000 0.215 25 G HA3 0.105 4.065 3.960 0.000 0.000 0.215 25 G C 1.476 176.371 174.900 -0.008 0.000 1.131 25 G CA 1.039 46.139 45.100 -0.000 0.000 0.785 25 G HN 0.553 nan 8.290 nan 0.000 0.539 26 E N 0.389 120.579 120.200 -0.017 0.000 2.051 26 E HA 0.017 4.367 4.350 0.000 0.000 0.189 26 E C 2.962 179.554 176.600 -0.013 0.000 0.979 26 E CA 0.617 57.013 56.400 -0.006 0.000 0.803 26 E CB -0.071 29.635 29.700 0.011 0.000 0.761 26 E HN 0.340 nan 8.360 nan 0.000 0.451 27 A N 1.595 124.402 122.820 -0.022 0.000 1.859 27 A HA -0.223 4.097 4.320 0.000 0.000 0.217 27 A C 2.212 179.793 177.584 -0.004 0.000 1.198 27 A CA 1.544 53.570 52.037 -0.018 0.000 0.629 27 A CB -0.835 18.142 19.000 -0.039 0.000 0.830 27 A HN 0.253 nan 8.150 nan 0.000 0.446 28 L N -0.463 120.757 121.223 -0.004 0.000 1.988 28 L HA 0.038 4.378 4.340 0.000 0.000 0.207 28 L C 2.528 179.368 176.870 -0.050 0.000 1.071 28 L CA 2.401 57.237 54.840 -0.008 0.000 0.744 28 L CB -0.964 41.100 42.059 0.009 0.000 0.893 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -0.953 107.823 108.800 -0.040 0.000 2.446 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 29 G C 1.767 176.636 174.900 -0.052 0.000 1.168 29 G CA 0.683 45.754 45.100 -0.050 0.000 0.771 29 G HN 0.327 nan 8.290 nan 0.000 0.551 30 R N -0.759 119.717 120.500 -0.040 0.000 2.189 30 R HA 0.056 4.396 4.340 0.000 0.000 0.223 30 R C 2.262 178.535 176.300 -0.046 0.000 1.092 30 R CA 0.519 56.590 56.100 -0.048 0.000 0.989 30 R CB -0.218 30.062 30.300 -0.034 0.000 0.876 30 R HN 0.362 nan 8.270 nan 0.000 0.457 31 L N 0.359 121.574 121.223 -0.013 0.000 2.162 31 L HA -0.046 4.294 4.340 0.000 0.000 0.205 31 L C 1.837 178.692 176.870 -0.026 0.000 1.086 31 L CA 1.204 56.068 54.840 0.041 0.000 0.778 31 L CB -0.533 41.562 42.059 0.061 0.000 0.928 31 L HN 0.045 nan 8.230 nan 0.000 0.446 32 L N -1.038 120.161 121.223 -0.039 0.000 2.013 32 L HA -0.206 4.134 4.340 0.000 0.000 0.212 32 L C 2.471 179.301 176.870 -0.065 0.000 1.073 32 L CA 1.805 56.612 54.840 -0.055 0.000 0.753 32 L CB -0.802 41.195 42.059 -0.103 0.000 0.890 32 L HN 0.111 nan 8.230 nan 0.000 0.432 33 V N -2.064 117.799 119.914 -0.083 0.000 2.992 33 V HA -0.064 4.056 4.120 0.000 0.000 0.250 33 V C 2.148 178.156 176.094 -0.144 0.000 1.090 33 V CA 0.633 62.877 62.300 -0.093 0.000 1.101 33 V CB 0.805 32.584 31.823 -0.073 0.000 0.743 33 V HN 0.202 nan 8.190 nan 0.000 0.468 34 V N -0.598 119.159 119.914 -0.261 0.000 2.307 34 V HA -0.174 3.946 4.120 0.000 0.000 0.245 34 V C 1.148 176.797 176.094 -0.742 0.000 1.045 34 V CA 1.700 63.696 62.300 -0.506 0.000 1.024 34 V CB -0.579 30.857 31.823 -0.644 0.000 0.651 34 V HN 0.675 nan 8.190 nan 0.000 0.449 35 Y N -0.119 120.077 120.300 -0.173 0.000 2.557 35 Y HA 0.397 4.947 4.550 0.000 0.000 0.352 35 Y C -1.841 173.804 175.900 -0.425 0.000 0.918 35 Y CA -2.774 55.029 58.100 -0.495 0.000 1.232 35 Y CB -0.369 37.154 38.460 -1.561 0.000 1.235 35 Y HN 0.262 nan 8.280 nan 0.000 0.596 36 P HA -0.176 nan 4.420 nan 0.000 0.238 36 P C 0.536 177.911 177.300 0.124 0.000 1.175 36 P CA 1.083 64.205 63.100 0.036 0.000 0.757 36 P CB -0.575 31.176 31.700 0.084 0.000 0.839 37 W N -0.942 120.428 121.300 0.118 0.000 3.256 37 W HA 0.153 4.813 4.660 0.000 0.000 0.269 37 W C 0.995 177.537 176.519 0.038 0.000 1.310 37 W CA 0.420 57.788 57.345 0.039 0.000 1.673 37 W CB -1.868 27.613 29.460 0.034 0.000 1.115 37 W HN -0.233 nan 8.180 nan 0.000 0.686 38 T N 0.206 114.689 114.554 -0.117 0.000 2.821 38 T HA -0.322 4.028 4.350 0.000 0.000 0.267 38 T C 1.807 176.695 174.700 0.313 0.000 1.046 38 T CA 1.634 63.770 62.100 0.059 0.000 1.139 38 T CB -0.612 68.277 68.868 0.034 0.000 0.871 38 T HN 0.498 nan 8.240 nan 0.000 0.454 39 Q N 1.933 121.842 119.800 0.182 0.000 2.248 39 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 39 Q C 2.414 178.471 176.000 0.096 0.000 0.984 39 Q CA 1.154 57.098 55.803 0.235 0.000 0.875 39 Q CB -0.436 28.389 28.738 0.144 0.000 0.910 39 Q HN 0.383 nan 8.270 nan 0.000 0.433 40 R N 0.124 120.548 120.500 -0.127 0.000 2.234 40 R HA -0.211 4.129 4.340 0.000 0.000 0.262 40 R C 1.221 177.219 176.300 -0.503 0.000 1.150 40 R CA 2.247 58.106 56.100 -0.402 0.000 0.981 40 R CB -0.533 29.349 30.300 -0.696 0.000 0.899 40 R HN 0.454 nan 8.270 nan 0.000 0.458 41 F N -1.275 118.479 119.950 -0.327 0.000 2.660 41 F HA 0.235 4.762 4.527 0.000 0.000 0.302 41 F C -0.101 175.136 175.800 -0.938 0.000 1.103 41 F CA -0.406 57.201 58.000 -0.654 0.000 1.340 41 F CB 0.208 38.763 39.000 -0.742 0.000 1.048 41 F HN -0.157 nan 8.300 nan 0.000 0.551 42 F N 0.786 120.645 119.950 -0.152 0.000 2.708 42 F HA 0.319 4.846 4.527 0.000 0.000 0.344 42 F C 0.263 175.943 175.800 -0.199 0.000 1.447 42 F CA -1.592 56.164 58.000 -0.407 0.000 1.140 42 F CB -0.089 38.196 39.000 -1.192 0.000 1.657 42 F HN 0.101 nan 8.300 nan 0.000 0.598 43 E N -1.130 119.126 120.200 0.094 0.000 2.989 43 E HA 0.194 4.544 4.350 0.000 0.000 0.207 43 E C 0.829 177.521 176.600 0.152 0.000 0.989 43 E CA 0.164 56.642 56.400 0.131 0.000 1.186 43 E CB 0.597 30.343 29.700 0.076 0.000 1.141 43 E HN 0.352 nan 8.360 nan 0.000 0.454 44 S N -0.221 115.634 115.700 0.260 0.000 2.545 44 S HA 0.113 4.583 4.470 0.000 0.000 0.232 44 S C 1.202 176.082 174.600 0.467 0.000 1.070 44 S CA -0.364 58.033 58.200 0.328 0.000 0.923 44 S CB -0.700 62.716 63.200 0.359 0.000 0.806 44 S HN 0.318 nan 8.310 nan 0.000 0.506 45 F N 3.155 123.180 119.950 0.125 0.000 2.802 45 F HA 0.327 4.854 4.527 0.000 0.000 0.302 45 F C 1.815 177.645 175.800 0.051 0.000 1.211 45 F CA 0.259 58.309 58.000 0.083 0.000 1.431 45 F CB -0.346 38.716 39.000 0.103 0.000 1.114 45 F HN 0.634 nan 8.300 nan 0.000 0.567 46 G N 0.239 109.156 108.800 0.194 0.000 2.527 46 G HA2 -0.275 3.685 3.960 0.000 0.000 0.227 46 G HA3 -0.275 3.685 3.960 0.000 0.000 0.227 46 G C -0.926 174.036 174.900 0.103 0.000 1.291 46 G CA -0.642 44.525 45.100 0.113 0.000 0.904 46 G HN 0.132 nan 8.290 nan 0.000 0.577 47 D N 0.993 121.435 120.400 0.071 0.000 2.363 47 D HA 0.419 5.059 4.640 0.000 0.000 0.263 47 D C 1.111 177.446 176.300 0.059 0.000 1.258 47 D CA 0.159 54.192 54.000 0.056 0.000 0.907 47 D CB 0.365 41.187 40.800 0.036 0.000 1.107 47 D HN 0.502 nan 8.370 nan 0.000 0.495 48 L N 2.228 123.486 121.223 0.058 0.000 3.229 48 L HA 0.131 4.471 4.340 0.000 0.000 0.286 48 L C 1.900 178.790 176.870 0.032 0.000 1.239 48 L CA -0.280 54.588 54.840 0.047 0.000 1.035 48 L CB 0.101 42.190 42.059 0.050 0.000 1.408 48 L HN 0.247 nan 8.230 nan 0.000 0.593 49 S N -1.062 114.656 115.700 0.029 0.000 2.474 49 S HA 0.046 4.516 4.470 0.000 0.000 0.235 49 S C 0.921 175.529 174.600 0.014 0.000 0.997 49 S CA 0.780 58.994 58.200 0.024 0.000 0.949 49 S CB -0.554 62.659 63.200 0.023 0.000 0.766 49 S HN 0.555 nan 8.310 nan 0.000 0.517 50 T N -3.683 110.877 114.554 0.011 0.000 2.830 50 T HA 0.470 4.820 4.350 0.000 0.000 0.322 50 T C -2.979 171.719 174.700 -0.003 0.000 1.501 50 T CA -1.174 60.927 62.100 0.002 0.000 1.036 50 T CB 1.451 70.321 68.868 0.003 0.000 1.379 50 T HN -0.163 nan 8.240 nan 0.000 0.493 51 P HA -0.034 nan 4.420 nan 0.000 0.218 51 P C 0.787 178.078 177.300 -0.016 0.000 1.148 51 P CA 1.070 64.158 63.100 -0.019 0.000 0.822 51 P CB 0.110 31.793 31.700 -0.029 0.000 0.784 52 D N -0.153 120.241 120.400 -0.011 0.000 2.085 52 D HA -0.049 4.591 4.640 0.000 0.000 0.199 52 D C 2.164 178.463 176.300 -0.003 0.000 0.981 52 D CA 1.550 55.545 54.000 -0.008 0.000 0.834 52 D CB -0.569 40.227 40.800 -0.007 0.000 0.992 52 D HN 0.038 nan 8.370 nan 0.000 0.457 53 A N 0.907 123.728 122.820 0.001 0.000 1.877 53 A HA -0.141 4.179 4.320 0.000 0.000 0.216 53 A C 2.505 180.094 177.584 0.008 0.000 1.186 53 A CA 1.640 53.682 52.037 0.008 0.000 0.620 53 A CB -0.789 18.220 19.000 0.015 0.000 0.822 53 A HN 0.168 nan 8.150 nan 0.000 0.443 54 V N -1.404 118.509 119.914 -0.000 0.000 2.667 54 V HA -0.124 3.996 4.120 0.000 0.000 0.252 54 V C 2.087 178.175 176.094 -0.009 0.000 1.065 54 V CA 1.663 63.960 62.300 -0.005 0.000 1.083 54 V CB -0.657 31.155 31.823 -0.019 0.000 0.692 54 V HN 0.445 nan 8.190 nan 0.000 0.468 55 M N 0.914 120.509 119.600 -0.010 0.000 2.494 55 M HA 0.293 4.773 4.480 0.000 0.000 0.232 55 M C 1.557 177.855 176.300 -0.004 0.000 1.137 55 M CA 0.279 55.575 55.300 -0.008 0.000 1.012 55 M CB -0.073 32.520 32.600 -0.011 0.000 1.567 55 M HN 0.272 nan 8.290 nan 0.000 0.486 56 G N -0.871 107.927 108.800 -0.002 0.000 3.228 56 G HA2 0.008 3.968 3.960 0.000 0.000 0.245 56 G HA3 0.008 3.968 3.960 0.000 0.000 0.245 56 G C 0.385 175.284 174.900 -0.003 0.000 1.051 56 G CA -0.333 44.766 45.100 -0.003 0.000 0.809 56 G HN 0.372 nan 8.290 nan 0.000 0.531 57 N N 1.856 120.558 118.700 0.003 0.000 2.452 57 N HA 0.104 4.844 4.740 0.000 0.000 0.266 57 N C -1.123 174.380 175.510 -0.012 0.000 1.209 57 N CA -1.432 51.622 53.050 0.006 0.000 0.929 57 N CB 2.296 40.806 38.487 0.037 0.000 1.063 57 N HN 0.005 nan 8.380 nan 0.000 0.472 58 P HA -0.023 nan 4.420 nan 0.000 0.221 58 P C 0.676 177.911 177.300 -0.109 0.000 1.155 58 P CA 0.979 64.046 63.100 -0.055 0.000 0.812 58 P CB 0.541 32.209 31.700 -0.053 0.000 0.801 59 K N -0.029 120.240 120.400 -0.219 0.000 2.103 59 K HA -0.067 4.253 4.320 0.000 0.000 0.207 59 K C 2.119 178.546 176.600 -0.289 0.000 1.048 59 K CA 1.009 56.958 56.287 -0.564 0.000 0.930 59 K CB -1.147 30.809 32.500 -0.907 0.000 0.716 59 K HN -0.040 nan 8.250 nan 0.000 0.444 60 V N 1.051 120.978 119.914 0.022 0.000 2.358 60 V HA -0.242 3.878 4.120 0.000 0.000 0.246 60 V C 2.038 178.191 176.094 0.099 0.000 1.047 60 V CA 1.592 63.971 62.300 0.132 0.000 1.035 60 V CB -0.281 31.577 31.823 0.058 0.000 0.658 60 V HN 0.279 nan 8.190 nan 0.000 0.452 61 K N -0.132 120.293 120.400 0.041 0.000 2.063 61 K HA -0.199 4.122 4.320 0.000 0.000 0.208 61 K C 2.270 178.896 176.600 0.044 0.000 1.048 61 K CA 1.522 57.825 56.287 0.027 0.000 0.928 61 K CB -0.389 32.112 32.500 0.002 0.000 0.713 61 K HN 0.492 nan 8.250 nan 0.000 0.442 62 A N 0.560 123.404 122.820 0.041 0.000 1.851 62 A HA -0.244 4.076 4.320 0.000 0.000 0.216 62 A C 1.963 179.624 177.584 0.129 0.000 1.195 62 A CA 2.107 54.174 52.037 0.050 0.000 0.622 62 A CB -0.779 18.207 19.000 -0.023 0.000 0.831 62 A HN 0.562 nan 8.150 nan 0.000 0.444 63 H N -1.345 117.787 119.070 0.103 0.000 2.563 63 H HA 0.274 4.830 4.556 0.000 0.000 0.264 63 H C 1.822 177.245 175.328 0.159 0.000 0.957 63 H CA 1.035 57.196 56.048 0.189 0.000 1.173 63 H CB -0.231 29.751 29.762 0.368 0.000 1.420 63 H HN 0.330 nan 8.280 nan 0.000 0.551 64 G N 1.051 109.984 108.800 0.222 0.000 2.394 64 G HA2 -0.274 3.687 3.960 0.000 0.000 0.215 64 G HA3 -0.274 3.687 3.960 0.000 0.000 0.215 64 G C 1.623 176.546 174.900 0.039 0.000 1.165 64 G CA 0.684 45.843 45.100 0.098 0.000 0.784 64 G HN 0.540 nan 8.290 nan 0.000 0.535 65 K N 0.494 120.923 120.400 0.049 0.000 2.296 65 K HA 0.138 4.458 4.320 0.000 0.000 0.200 65 K C 2.157 178.789 176.600 0.054 0.000 1.048 65 K CA 0.716 57.028 56.287 0.041 0.000 0.966 65 K CB -0.142 32.380 32.500 0.036 0.000 0.754 65 K HN 0.113 nan 8.250 nan 0.000 0.466 66 K N 1.033 121.465 120.400 0.055 0.000 2.032 66 K HA -0.121 4.199 4.320 0.000 0.000 0.209 66 K C 2.073 178.702 176.600 0.048 0.000 1.048 66 K CA 1.572 57.892 56.287 0.056 0.000 0.927 66 K CB -0.286 32.260 32.500 0.077 0.000 0.712 66 K HN 0.021 nan 8.250 nan 0.000 0.441 67 V N 2.051 121.938 119.914 -0.045 0.000 2.221 67 V HA -0.301 3.819 4.120 0.000 0.000 0.244 67 V C 2.428 178.582 176.094 0.099 0.000 1.043 67 V CA 1.757 64.033 62.300 -0.041 0.000 0.996 67 V CB -0.437 31.247 31.823 -0.233 0.000 0.636 67 V HN 0.323 nan 8.190 nan 0.000 0.454 68 L N -0.038 121.235 121.223 0.084 0.000 2.021 68 L HA -0.216 4.124 4.340 0.000 0.000 0.215 68 L C 2.396 179.461 176.870 0.325 0.000 1.074 68 L CA 2.107 57.047 54.840 0.166 0.000 0.760 68 L CB -0.922 41.191 42.059 0.089 0.000 0.889 68 L HN 0.579 nan 8.230 nan 0.000 0.433 69 G N -1.818 107.120 108.800 0.230 0.000 2.484 69 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 69 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 69 G C 1.665 176.706 174.900 0.235 0.000 1.130 69 G CA 0.634 45.881 45.100 0.245 0.000 0.784 69 G HN 0.521 nan 8.290 nan 0.000 0.543 70 A N 1.207 124.155 122.820 0.214 0.000 1.870 70 A HA -0.189 4.131 4.320 0.000 0.000 0.219 70 A C 2.115 179.838 177.584 0.231 0.000 1.224 70 A CA 1.860 54.011 52.037 0.190 0.000 0.650 70 A CB -0.957 18.142 19.000 0.165 0.000 0.836 70 A HN 0.497 nan 8.150 nan 0.000 0.454 71 F N 1.407 121.462 119.950 0.176 0.000 2.214 71 F HA -0.263 4.264 4.527 0.000 0.000 0.302 71 F C 2.515 178.412 175.800 0.161 0.000 1.063 71 F CA 1.680 59.802 58.000 0.204 0.000 1.319 71 F CB -0.294 38.802 39.000 0.161 0.000 1.046 71 F HN 0.236 nan 8.300 nan 0.000 0.505 72 S N 0.636 116.572 115.700 0.394 0.000 2.406 72 S HA -0.354 4.116 4.470 0.000 0.000 0.242 72 S C 1.432 176.024 174.600 -0.014 0.000 1.079 72 S CA 1.893 60.280 58.200 0.312 0.000 1.133 72 S CB -0.801 62.573 63.200 0.291 0.000 1.005 72 S HN 0.625 nan 8.310 nan 0.000 0.443 73 D N 0.731 121.118 120.400 -0.022 0.000 2.311 73 D HA -0.139 4.501 4.640 0.000 0.000 0.204 73 D C 1.632 177.824 176.300 -0.179 0.000 1.000 73 D CA 1.314 55.278 54.000 -0.061 0.000 0.910 73 D CB -1.062 39.694 40.800 -0.074 0.000 0.900 73 D HN 0.563 nan 8.370 nan 0.000 0.463 74 G N -0.669 107.980 108.800 -0.252 0.000 2.777 74 G HA2 0.014 3.974 3.960 0.000 0.000 0.211 74 G HA3 0.014 3.974 3.960 0.000 0.000 0.211 74 G C 1.338 176.073 174.900 -0.274 0.000 1.149 74 G CA -0.107 44.883 45.100 -0.184 0.000 0.785 74 G HN 0.155 nan 8.290 nan 0.000 0.536 75 L N 0.322 121.357 121.223 -0.313 0.000 2.357 75 L HA 0.340 4.680 4.340 0.000 0.000 0.211 75 L C 2.948 179.685 176.870 -0.222 0.000 1.075 75 L CA 1.309 55.973 54.840 -0.293 0.000 0.830 75 L CB -0.966 40.828 42.059 -0.443 0.000 0.996 75 L HN 0.261 nan 8.230 nan 0.000 0.467 76 A N -0.670 122.015 122.820 -0.226 0.000 1.872 76 A HA -0.149 4.171 4.320 0.000 0.000 0.214 76 A C 1.022 178.231 177.584 -0.625 0.000 1.187 76 A CA 1.104 52.921 52.037 -0.366 0.000 0.614 76 A CB -0.608 18.161 19.000 -0.384 0.000 0.826 76 A HN 0.551 nan 8.150 nan 0.000 0.442 77 H N -1.043 117.934 119.070 -0.154 0.000 2.502 77 H HA 0.313 4.869 4.556 0.000 0.000 0.268 77 H C 0.266 175.511 175.328 -0.137 0.000 1.177 77 H CA -0.578 55.382 56.048 -0.148 0.000 0.961 77 H CB 0.498 30.134 29.762 -0.210 0.000 1.737 77 H HN 0.190 nan 8.280 nan 0.000 0.569 78 L N 1.740 122.917 121.223 -0.076 0.000 2.721 78 L HA -0.092 4.248 4.340 0.000 0.000 0.241 78 L C 1.558 178.392 176.870 -0.060 0.000 1.168 78 L CA 1.161 55.952 54.840 -0.083 0.000 0.866 78 L CB -0.621 41.364 42.059 -0.124 0.000 0.996 78 L HN 0.612 nan 8.230 nan 0.000 0.451 79 D N -1.271 119.103 120.400 -0.044 0.000 2.388 79 D HA -0.036 4.604 4.640 0.000 0.000 0.208 79 D C 0.548 176.835 176.300 -0.021 0.000 1.035 79 D CA 0.147 54.129 54.000 -0.030 0.000 0.875 79 D CB 0.132 40.917 40.800 -0.025 0.000 0.984 79 D HN 0.364 nan 8.370 nan 0.000 0.508 80 N N -0.344 118.347 118.700 -0.016 0.000 3.937 80 N HA 0.010 4.750 4.740 0.000 0.000 0.161 80 N C -0.003 175.478 175.510 -0.048 0.000 1.467 80 N CA -0.154 52.873 53.050 -0.038 0.000 0.884 80 N CB -0.231 38.225 38.487 -0.052 0.000 1.743 80 N HN -0.102 nan 8.380 nan 0.000 0.725 81 L N 1.182 122.415 121.223 0.016 0.000 2.217 81 L HA 0.017 4.357 4.340 0.000 0.000 0.211 81 L C 2.206 179.211 176.870 0.225 0.000 1.107 81 L CA 0.670 55.661 54.840 0.251 0.000 0.783 81 L CB -0.261 41.971 42.059 0.288 0.000 0.919 81 L HN 0.507 nan 8.230 nan 0.000 0.442 82 K N 0.454 120.866 120.400 0.019 0.000 1.965 82 K HA -0.122 4.198 4.320 0.000 0.000 0.214 82 K C 1.961 178.549 176.600 -0.020 0.000 1.046 82 K CA 1.669 57.910 56.287 -0.077 0.000 0.944 82 K CB -0.559 31.778 32.500 -0.271 0.000 0.726 82 K HN 0.327 nan 8.250 nan 0.000 0.441 83 G N 0.034 108.797 108.800 -0.062 0.000 2.712 83 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 83 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 83 G C 1.267 176.096 174.900 -0.119 0.000 1.142 83 G CA 0.511 45.576 45.100 -0.060 0.000 0.789 83 G HN 0.221 nan 8.290 nan 0.000 0.535 84 T N 0.185 114.609 114.554 -0.217 0.000 2.809 84 T HA 0.085 4.435 4.350 0.000 0.000 0.260 84 T C 1.291 175.715 174.700 -0.460 0.000 1.039 84 T CA 0.611 62.449 62.100 -0.435 0.000 1.141 84 T CB -0.156 68.396 68.868 -0.526 0.000 0.869 84 T HN 0.289 nan 8.240 nan 0.000 0.437 85 F N -0.050 119.841 119.950 -0.099 0.000 2.729 85 F HA 0.521 5.048 4.527 0.000 0.000 0.315 85 F C 1.901 177.685 175.800 -0.026 0.000 1.102 85 F CA -0.622 57.331 58.000 -0.078 0.000 1.204 85 F CB 0.206 39.136 39.000 -0.117 0.000 1.052 85 F HN 0.049 nan 8.300 nan 0.000 0.551 86 A N -0.055 122.847 122.820 0.137 0.000 2.070 86 A HA -0.128 4.192 4.320 0.000 0.000 0.220 86 A C 2.117 179.744 177.584 0.071 0.000 1.159 86 A CA 2.247 54.361 52.037 0.129 0.000 0.656 86 A CB -0.873 18.179 19.000 0.087 0.000 0.800 86 A HN 0.302 nan 8.150 nan 0.000 0.453 87 T N 0.696 115.286 114.554 0.059 0.000 2.732 87 T HA -0.048 4.302 4.350 0.000 0.000 0.261 87 T C 1.742 176.480 174.700 0.064 0.000 1.040 87 T CA 1.464 63.587 62.100 0.040 0.000 1.145 87 T CB -0.409 68.469 68.868 0.016 0.000 0.866 87 T HN 0.457 nan 8.240 nan 0.000 0.427 88 L N 0.667 121.955 121.223 0.109 0.000 2.275 88 L HA 0.021 4.361 4.340 0.000 0.000 0.215 88 L C 2.693 179.685 176.870 0.204 0.000 1.119 88 L CA 0.665 55.606 54.840 0.169 0.000 0.790 88 L CB -0.661 41.524 42.059 0.211 0.000 0.919 88 L HN 0.188 nan 8.230 nan 0.000 0.443 89 S N -0.388 115.389 115.700 0.127 0.000 2.356 89 S HA -0.125 4.345 4.470 0.000 0.000 0.219 89 S C 1.873 176.502 174.600 0.048 0.000 1.036 89 S CA 0.643 58.923 58.200 0.133 0.000 0.965 89 S CB 0.049 63.335 63.200 0.143 0.000 0.864 89 S HN 0.376 nan 8.310 nan 0.000 0.471 90 E N 0.839 121.038 120.200 -0.002 0.000 2.068 90 E HA -0.260 4.090 4.350 0.000 0.000 0.207 90 E C 2.095 178.667 176.600 -0.047 0.000 1.032 90 E CA 1.596 57.955 56.400 -0.069 0.000 0.839 90 E CB -0.330 29.344 29.700 -0.043 0.000 0.758 90 E HN 0.346 nan 8.360 nan 0.000 0.457 91 L N -0.023 121.199 121.223 -0.000 0.000 1.997 91 L HA -0.271 4.069 4.340 0.000 0.000 0.216 91 L C 2.275 179.122 176.870 -0.038 0.000 1.074 91 L CA 2.068 56.904 54.840 -0.007 0.000 0.763 91 L CB -0.209 41.858 42.059 0.013 0.000 0.890 91 L HN 0.239 nan 8.230 nan 0.000 0.434 92 H N -2.513 116.529 119.070 -0.047 0.000 2.502 92 H HA -0.100 4.456 4.556 0.000 0.000 0.283 92 H C 2.100 177.322 175.328 -0.176 0.000 1.015 92 H CA 1.134 57.172 56.048 -0.015 0.000 1.298 92 H CB -0.023 29.855 29.762 0.192 0.000 1.411 92 H HN 0.496 nan 8.280 nan 0.000 0.556 93 C N 0.476 119.603 119.300 -0.289 0.000 2.762 93 C HA -0.118 4.342 4.460 0.000 0.000 0.288 93 C C 2.050 176.917 174.990 -0.206 0.000 1.272 93 C CA 1.216 59.898 59.018 -0.560 0.000 1.729 93 C CB -0.488 26.753 27.740 -0.832 0.000 2.135 93 C HN 0.603 nan 8.230 nan 0.000 0.482 94 D N 0.194 120.516 120.400 -0.130 0.000 2.351 94 D HA -0.061 4.579 4.640 0.000 0.000 0.216 94 D C 2.004 178.161 176.300 -0.238 0.000 0.968 94 D CA 0.967 54.946 54.000 -0.035 0.000 0.899 94 D CB -0.239 40.609 40.800 0.080 0.000 0.907 94 D HN 0.480 nan 8.370 nan 0.000 0.514 95 K N -0.294 119.837 120.400 -0.449 0.000 2.363 95 K HA 0.235 4.555 4.320 0.000 0.000 0.215 95 K C 2.157 178.282 176.600 -0.792 0.000 1.179 95 K CA 0.077 56.047 56.287 -0.529 0.000 0.856 95 K CB -0.248 32.122 32.500 -0.216 0.000 1.371 95 K HN 0.078 nan 8.250 nan 0.000 0.455 96 L N 1.119 122.042 121.223 -0.501 0.000 2.162 96 L HA 0.034 4.374 4.340 0.000 0.000 0.205 96 L C 0.115 176.925 176.870 -0.099 0.000 1.086 96 L CA 0.591 55.285 54.840 -0.243 0.000 0.778 96 L CB -0.731 41.168 42.059 -0.266 0.000 0.928 96 L HN 0.351 nan 8.230 nan 0.000 0.446 97 H N -1.020 118.063 119.070 0.022 0.000 2.484 97 H HA -0.128 4.428 4.556 0.000 0.000 0.321 97 H C -0.306 175.139 175.328 0.194 0.000 1.065 97 H CA 0.001 56.092 56.048 0.072 0.000 1.118 97 H CB -2.176 27.623 29.762 0.061 0.000 1.511 97 H HN 0.169 nan 8.280 nan 0.000 0.403 98 V N 1.629 121.714 119.914 0.285 0.000 2.368 98 V HA 0.018 4.138 4.120 0.000 0.000 0.266 98 V C 0.839 177.122 176.094 0.315 0.000 1.045 98 V CA -0.341 62.067 62.300 0.180 0.000 0.899 98 V CB 1.581 33.356 31.823 -0.079 0.000 1.006 98 V HN 0.287 nan 8.190 nan 0.000 0.470 99 D N 8.799 129.293 120.400 0.158 0.000 2.346 99 D HA 0.147 4.787 4.640 0.000 0.000 0.260 99 D C -0.632 175.398 176.300 -0.449 0.000 1.252 99 D CA -1.838 52.158 54.000 -0.006 0.000 0.895 99 D CB 1.477 42.356 40.800 0.132 0.000 1.097 99 D HN 0.281 nan 8.370 nan 0.000 0.489 100 P HA -0.272 nan 4.420 nan 0.000 0.217 100 P C 1.144 178.033 177.300 -0.685 0.000 1.151 100 P CA 0.928 63.491 63.100 -0.895 0.000 0.849 100 P CB 0.544 31.832 31.700 -0.687 0.000 0.787 101 E N 1.074 121.050 120.200 -0.374 0.000 2.132 101 E HA -0.258 4.092 4.350 0.000 0.000 0.218 101 E C 1.863 178.352 176.600 -0.186 0.000 1.058 101 E CA 2.299 58.593 56.400 -0.175 0.000 0.882 101 E CB -1.478 28.186 29.700 -0.060 0.000 0.774 101 E HN 0.386 nan 8.360 nan 0.000 0.467 102 N N -1.413 117.114 118.700 -0.287 0.000 2.132 102 N HA -0.201 4.539 4.740 0.000 0.000 0.191 102 N C 1.527 176.892 175.510 -0.243 0.000 1.015 102 N CA 1.369 54.252 53.050 -0.277 0.000 0.864 102 N CB -0.269 38.035 38.487 -0.305 0.000 1.006 102 N HN 0.143 nan 8.380 nan 0.000 0.430 103 F N 0.830 120.758 119.950 -0.037 0.000 2.163 103 F HA 0.076 4.603 4.527 0.000 0.000 0.297 103 F C 2.370 178.150 175.800 -0.034 0.000 1.094 103 F CA 0.610 58.579 58.000 -0.052 0.000 1.290 103 F CB -0.784 38.153 39.000 -0.105 0.000 1.017 103 F HN -0.104 nan 8.300 nan 0.000 0.483 104 R N 0.144 120.707 120.500 0.105 0.000 2.083 104 R HA -0.145 4.195 4.340 0.000 0.000 0.237 104 R C 2.335 178.644 176.300 0.014 0.000 1.137 104 R CA 1.274 57.399 56.100 0.042 0.000 0.951 104 R CB -0.690 29.611 30.300 0.002 0.000 0.851 104 R HN 0.286 nan 8.270 nan 0.000 0.434 105 L N 0.131 121.327 121.223 -0.045 0.000 2.005 105 L HA -0.188 4.152 4.340 0.000 0.000 0.207 105 L C 2.335 179.202 176.870 -0.004 0.000 1.072 105 L CA 0.908 55.677 54.840 -0.118 0.000 0.744 105 L CB -0.329 41.566 42.059 -0.273 0.000 0.895 105 L HN 0.235 nan 8.230 nan 0.000 0.433 106 L N 0.075 121.335 121.223 0.061 0.000 2.127 106 L HA -0.101 4.239 4.340 0.000 0.000 0.211 106 L C 2.215 179.126 176.870 0.068 0.000 1.089 106 L CA 1.864 56.754 54.840 0.082 0.000 0.757 106 L CB -0.980 41.144 42.059 0.108 0.000 0.899 106 L HN 0.188 nan 8.230 nan 0.000 0.434 107 G N -0.228 108.626 108.800 0.090 0.000 2.587 107 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 107 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 107 G C 1.316 176.271 174.900 0.092 0.000 1.240 107 G CA 1.022 46.183 45.100 0.101 0.000 0.794 107 G HN 0.532 nan 8.290 nan 0.000 0.580 108 N N 0.924 119.674 118.700 0.084 0.000 2.446 108 N HA -0.064 4.676 4.740 0.000 0.000 0.179 108 N C 2.345 177.910 175.510 0.092 0.000 1.054 108 N CA 1.274 54.382 53.050 0.095 0.000 0.905 108 N CB 0.029 38.574 38.487 0.096 0.000 0.973 108 N HN 0.418 nan 8.380 nan 0.000 0.448 109 V N -0.605 119.361 119.914 0.087 0.000 2.719 109 V HA -0.039 4.081 4.120 0.000 0.000 0.252 109 V C 2.297 178.407 176.094 0.027 0.000 1.065 109 V CA 0.594 62.933 62.300 0.065 0.000 1.086 109 V CB -0.910 30.972 31.823 0.099 0.000 0.700 109 V HN 0.075 nan 8.190 nan 0.000 0.467 110 L N 0.625 121.862 121.223 0.024 0.000 2.079 110 L HA -0.052 4.288 4.340 0.000 0.000 0.210 110 L C 2.339 179.204 176.870 -0.008 0.000 1.081 110 L CA 2.080 56.916 54.840 -0.008 0.000 0.752 110 L CB -0.675 41.357 42.059 -0.046 0.000 0.896 110 L HN 0.129 nan 8.230 nan 0.000 0.433 111 V N -1.701 118.240 119.914 0.044 0.000 2.788 111 V HA -0.181 3.939 4.120 0.000 0.000 0.251 111 V C 2.476 178.534 176.094 -0.060 0.000 1.068 111 V CA 1.258 63.599 62.300 0.068 0.000 1.090 111 V CB 0.114 32.063 31.823 0.209 0.000 0.710 111 V HN 0.663 nan 8.190 nan 0.000 0.467 112 C N -0.707 118.586 119.300 -0.012 0.000 2.489 112 C HA -0.083 4.377 4.460 0.000 0.000 0.279 112 C C 2.686 177.651 174.990 -0.041 0.000 1.266 112 C CA 1.101 60.108 59.018 -0.019 0.000 1.707 112 C CB -0.491 27.255 27.740 0.010 0.000 2.059 112 C HN 0.426 nan 8.230 nan 0.000 0.481 113 V N 0.772 120.675 119.914 -0.019 0.000 2.287 113 V HA -0.255 3.865 4.120 0.000 0.000 0.248 113 V C 2.335 178.452 176.094 0.039 0.000 1.053 113 V CA 1.952 64.292 62.300 0.066 0.000 1.027 113 V CB -0.807 31.026 31.823 0.018 0.000 0.646 113 V HN 0.560 nan 8.190 nan 0.000 0.447 114 L N -0.164 120.954 121.223 -0.175 0.000 2.010 114 L HA -0.313 4.027 4.340 0.000 0.000 0.219 114 L C 2.543 179.211 176.870 -0.336 0.000 1.077 114 L CA 2.176 56.821 54.840 -0.326 0.000 0.773 114 L CB -0.499 41.172 42.059 -0.647 0.000 0.892 114 L HN 0.416 nan 8.230 nan 0.000 0.436 115 A N -2.155 120.283 122.820 -0.637 0.000 1.930 115 A HA -0.227 4.093 4.320 0.000 0.000 0.215 115 A C 2.157 179.732 177.584 -0.015 0.000 1.176 115 A CA 1.189 52.953 52.037 -0.455 0.000 0.632 115 A CB -0.831 17.951 19.000 -0.363 0.000 0.819 115 A HN 0.597 nan 8.150 nan 0.000 0.445 116 H N -1.221 117.830 119.070 -0.032 0.000 2.352 116 H HA -0.219 4.337 4.556 0.000 0.000 0.299 116 H C 2.084 177.333 175.328 -0.132 0.000 1.097 116 H CA 2.103 58.127 56.048 -0.039 0.000 1.311 116 H CB 0.056 29.826 29.762 0.014 0.000 1.377 116 H HN 0.668 nan 8.280 nan 0.000 0.504 117 H N -0.794 118.130 119.070 -0.243 0.000 2.299 117 H HA -0.068 4.488 4.556 0.000 0.000 0.302 117 H C 1.192 176.349 175.328 -0.284 0.000 1.078 117 H CA 1.779 57.617 56.048 -0.350 0.000 1.323 117 H CB -0.147 29.389 29.762 -0.378 0.000 1.381 117 H HN 0.300 nan 8.280 nan 0.000 0.498 118 F N 0.324 120.273 119.950 -0.001 0.000 2.645 118 F HA 0.281 4.808 4.527 0.000 0.000 0.300 118 F C 1.818 177.646 175.800 0.047 0.000 1.115 118 F CA 0.248 58.271 58.000 0.037 0.000 1.355 118 F CB -0.311 38.741 39.000 0.087 0.000 1.026 118 F HN 0.290 nan 8.300 nan 0.000 0.536 119 G N 1.960 110.834 108.800 0.123 0.000 2.684 119 G HA2 -0.514 3.446 3.960 0.000 0.000 0.332 119 G HA3 -0.514 3.446 3.960 0.000 0.000 0.332 119 G C 1.467 176.469 174.900 0.170 0.000 1.306 119 G CA 1.162 46.324 45.100 0.104 0.000 1.002 119 G HN 0.488 nan 8.290 nan 0.000 0.545 120 K N 0.363 120.848 120.400 0.140 0.000 2.148 120 K HA 0.002 4.322 4.320 0.000 0.000 0.204 120 K C 2.268 178.963 176.600 0.157 0.000 1.050 120 K CA 2.057 58.421 56.287 0.128 0.000 0.942 120 K CB -0.276 32.275 32.500 0.084 0.000 0.724 120 K HN 0.609 nan 8.250 nan 0.000 0.446 121 E N -0.012 120.303 120.200 0.191 0.000 2.086 121 E HA -0.209 4.141 4.350 0.000 0.000 0.200 121 E C -0.097 176.618 176.600 0.192 0.000 1.012 121 E CA 0.924 57.438 56.400 0.191 0.000 0.812 121 E CB -0.143 29.738 29.700 0.302 0.000 0.743 121 E HN 0.335 nan 8.360 nan 0.000 0.453 122 F N 2.553 122.546 119.950 0.072 0.000 2.679 122 F HA -0.002 4.525 4.527 0.000 0.000 0.351 122 F C 0.734 176.561 175.800 0.045 0.000 1.279 122 F CA -0.028 57.990 58.000 0.029 0.000 1.227 122 F CB -0.292 38.736 39.000 0.046 0.000 1.623 122 F HN -0.165 nan 8.300 nan 0.000 0.666 123 T N 2.194 116.725 114.554 -0.037 0.000 2.732 123 T HA 0.242 4.592 4.350 0.000 0.000 0.287 123 T C -1.566 173.057 174.700 -0.128 0.000 0.993 123 T CA -1.373 60.703 62.100 -0.041 0.000 0.966 123 T CB 1.078 69.914 68.868 -0.053 0.000 1.047 123 T HN 0.197 nan 8.240 nan 0.000 0.527 124 P HA 0.029 nan 4.420 nan 0.000 0.215 124 P C -1.509 175.736 177.300 -0.091 0.000 1.153 124 P CA 1.199 64.264 63.100 -0.058 0.000 0.853 124 P CB -1.231 30.465 31.700 -0.007 0.000 0.788 125 P HA -0.111 nan 4.420 nan 0.000 0.216 125 P C 1.763 178.992 177.300 -0.119 0.000 1.150 125 P CA 1.020 64.072 63.100 -0.080 0.000 0.837 125 P CB -0.384 31.279 31.700 -0.061 0.000 0.786 126 V N -0.528 119.269 119.914 -0.194 0.000 2.379 126 V HA -0.231 3.889 4.120 0.000 0.000 0.245 126 V C 2.694 178.600 176.094 -0.313 0.000 1.044 126 V CA 1.794 63.944 62.300 -0.251 0.000 1.036 126 V CB -0.958 30.690 31.823 -0.293 0.000 0.664 126 V HN 0.148 nan 8.190 nan 0.000 0.453 127 Q N -0.022 119.472 119.800 -0.510 0.000 2.020 127 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 127 Q C 2.210 178.234 176.000 0.040 0.000 0.982 127 Q CA 2.128 57.790 55.803 -0.236 0.000 0.838 127 Q CB -0.346 28.323 28.738 -0.115 0.000 0.899 127 Q HN 0.609 nan 8.270 nan 0.000 0.423 128 A N 0.487 123.288 122.820 -0.032 0.000 2.019 128 A HA -0.107 4.213 4.320 0.000 0.000 0.219 128 A C 2.183 179.753 177.584 -0.023 0.000 1.164 128 A CA 1.613 53.650 52.037 0.001 0.000 0.644 128 A CB -0.795 18.207 19.000 0.003 0.000 0.805 128 A HN 0.575 nan 8.150 nan 0.000 0.449 129 A N -1.393 121.385 122.820 -0.071 0.000 1.897 129 A HA 0.001 4.321 4.320 0.000 0.000 0.215 129 A C 1.987 179.471 177.584 -0.165 0.000 1.181 129 A CA 1.260 53.202 52.037 -0.158 0.000 0.620 129 A CB -0.767 18.118 19.000 -0.192 0.000 0.821 129 A HN 0.556 nan 8.150 nan 0.000 0.443 130 Y N 0.458 120.728 120.300 -0.051 0.000 2.403 130 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 130 Y C 2.638 178.575 175.900 0.061 0.000 1.143 130 Y CA 1.588 59.703 58.100 0.024 0.000 1.257 130 Y CB 0.034 38.577 38.460 0.137 0.000 0.984 130 Y HN 0.359 nan 8.280 nan 0.000 0.550 131 Q N -0.399 119.490 119.800 0.148 0.000 2.354 131 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 131 Q C 1.891 177.930 176.000 0.065 0.000 0.933 131 Q CA 0.570 56.445 55.803 0.120 0.000 0.901 131 Q CB 0.082 28.880 28.738 0.100 0.000 1.007 131 Q HN 0.402 nan 8.270 nan 0.000 0.495 132 K N 0.384 120.800 120.400 0.027 0.000 2.031 132 K HA -0.043 4.277 4.320 0.000 0.000 0.205 132 K C 1.962 178.545 176.600 -0.028 0.000 1.049 132 K CA 0.785 57.067 56.287 -0.009 0.000 0.939 132 K CB 0.184 32.657 32.500 -0.045 0.000 0.717 132 K HN -0.077 nan 8.250 nan 0.000 0.438 133 V N 0.194 120.077 119.914 -0.052 0.000 2.725 133 V HA -0.135 3.985 4.120 0.000 0.000 0.247 133 V C 1.948 178.039 176.094 -0.005 0.000 1.058 133 V CA 0.964 63.225 62.300 -0.064 0.000 1.080 133 V CB 0.287 32.032 31.823 -0.130 0.000 0.713 133 V HN 0.108 nan 8.190 nan 0.000 0.465 134 V N 0.963 120.927 119.914 0.083 0.000 2.282 134 V HA -0.323 3.797 4.120 0.000 0.000 0.249 134 V C 2.732 178.867 176.094 0.068 0.000 1.057 134 V CA 2.208 64.592 62.300 0.140 0.000 1.032 134 V CB -1.563 30.368 31.823 0.180 0.000 0.645 134 V HN 0.538 nan 8.190 nan 0.000 0.447 135 A N 0.920 123.765 122.820 0.041 0.000 1.851 135 A HA -0.112 4.208 4.320 0.000 0.000 0.216 135 A C 2.441 180.019 177.584 -0.010 0.000 1.195 135 A CA 2.395 54.446 52.037 0.023 0.000 0.622 135 A CB -1.468 17.550 19.000 0.031 0.000 0.831 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 G N -1.164 107.614 108.800 -0.036 0.000 2.434 136 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 136 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 136 G C 1.542 176.376 174.900 -0.111 0.000 1.202 136 G CA 1.238 46.306 45.100 -0.052 0.000 0.788 136 G HN 0.324 nan 8.290 nan 0.000 0.539 137 V N 1.251 121.065 119.914 -0.167 0.000 2.346 137 V HA 0.026 4.146 4.120 0.000 0.000 0.244 137 V C 3.265 179.147 176.094 -0.353 0.000 1.037 137 V CA 1.941 64.022 62.300 -0.365 0.000 1.029 137 V CB -0.482 31.102 31.823 -0.397 0.000 0.663 137 V HN 0.471 nan 8.190 nan 0.000 0.454 138 A N -0.035 122.680 122.820 -0.174 0.000 1.841 138 A HA -0.241 4.079 4.320 0.000 0.000 0.214 138 A C 2.164 179.731 177.584 -0.028 0.000 1.195 138 A CA 1.970 53.983 52.037 -0.040 0.000 0.611 138 A CB -0.855 18.174 19.000 0.048 0.000 0.835 138 A HN 0.551 nan 8.150 nan 0.000 0.443 139 N N 0.064 118.740 118.700 -0.039 0.000 2.289 139 N HA -0.114 4.626 4.740 0.000 0.000 0.184 139 N C 1.850 177.356 175.510 -0.008 0.000 1.016 139 N CA 1.189 54.233 53.050 -0.010 0.000 0.872 139 N CB -0.129 38.349 38.487 -0.015 0.000 0.973 139 N HN 0.425 nan 8.380 nan 0.000 0.433 140 A N 1.222 123.987 122.820 -0.092 0.000 1.872 140 A HA 0.002 4.322 4.320 0.000 0.000 0.214 140 A C 2.204 179.714 177.584 -0.124 0.000 1.187 140 A CA 0.597 52.576 52.037 -0.098 0.000 0.614 140 A CB -0.657 18.268 19.000 -0.126 0.000 0.826 140 A HN 0.266 nan 8.150 nan 0.000 0.442 141 L N -0.933 120.075 121.223 -0.358 0.000 2.456 141 L HA -0.090 4.250 4.340 0.000 0.000 0.224 141 L C 2.366 179.237 176.870 0.003 0.000 1.148 141 L CA 0.737 55.319 54.840 -0.430 0.000 0.825 141 L CB -0.192 41.259 42.059 -1.013 0.000 0.937 141 L HN 0.468 nan 8.230 nan 0.000 0.450 142 A N -2.349 120.564 122.820 0.154 0.000 2.382 142 A HA -0.027 4.293 4.320 0.000 0.000 0.228 142 A C 1.950 179.677 177.584 0.240 0.000 1.217 142 A CA -0.218 51.942 52.037 0.204 0.000 0.923 142 A CB -0.574 18.406 19.000 -0.032 0.000 0.979 142 A HN 0.412 nan 8.150 nan 0.000 0.515 143 H N 1.021 120.149 119.070 0.096 0.000 2.362 143 H HA -0.146 4.410 4.556 0.000 0.000 0.294 143 H C 0.342 175.725 175.328 0.092 0.000 1.113 143 H CA 1.570 57.659 56.048 0.069 0.000 1.253 143 H CB 0.243 30.032 29.762 0.046 0.000 1.363 143 H HN 0.168 nan 8.280 nan 0.000 0.494 144 K N 0.723 121.070 120.400 -0.088 0.000 2.577 144 K HA 0.054 4.374 4.320 0.000 0.000 0.210 144 K C -0.871 175.717 176.600 -0.020 0.000 1.048 144 K CA -0.152 56.006 56.287 -0.215 0.000 1.188 144 K CB -0.751 31.636 32.500 -0.188 0.000 0.910 144 K HN 0.374 nan 8.250 nan 0.000 0.483 145 Y N 1.492 121.759 120.300 -0.054 0.000 2.319 145 Y HA 0.055 4.605 4.550 0.000 0.000 0.328 145 Y C 1.296 177.258 175.900 0.103 0.000 1.133 145 Y CA -0.217 57.917 58.100 0.056 0.000 1.265 145 Y CB 0.647 39.165 38.460 0.096 0.000 1.218 145 Y HN 0.273 nan 8.280 nan 0.000 0.508 146 H N 0.000 119.119 119.070 0.082 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.080 56.048 0.053 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496