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 1yvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR 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 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 H N 6.209 125.269 119.070 -0.015 0.000 2.623 2 H HA 0.575 5.132 4.556 0.001 0.000 0.299 2 H C -1.469 173.840 175.328 -0.031 0.000 1.052 2 H CA -0.367 55.668 56.048 -0.021 0.000 1.231 2 H CB 1.120 30.873 29.762 -0.015 0.000 1.389 2 H HN 0.519 nan 8.280 nan 0.000 0.469 3 L N 4.755 125.657 121.223 -0.534 0.000 2.322 3 L HA 0.204 4.544 4.340 0.001 0.000 0.279 3 L C 1.162 177.664 176.870 -0.613 0.000 1.036 3 L CA -0.831 53.746 54.840 -0.438 0.000 0.807 3 L CB 1.853 43.751 42.059 -0.269 0.000 1.226 3 L HN 0.666 nan 8.230 nan 0.000 0.433 4 T N -0.812 113.532 114.554 -0.349 0.000 2.766 4 T HA 0.164 4.514 4.350 0.001 0.000 0.295 4 T C -1.926 172.682 174.700 -0.152 0.000 1.024 4 T CA -1.358 60.624 62.100 -0.196 0.000 1.018 4 T CB 0.967 69.802 68.868 -0.056 0.000 1.002 4 T HN 0.334 nan 8.240 nan 0.000 0.532 5 P HA -0.076 nan 4.420 nan 0.000 0.215 5 P C 1.532 178.792 177.300 -0.068 0.000 1.153 5 P CA 1.142 64.200 63.100 -0.070 0.000 0.853 5 P CB 0.052 31.730 31.700 -0.037 0.000 0.788 6 E N 0.005 120.171 120.200 -0.057 0.000 2.085 6 E HA -0.239 4.112 4.350 0.001 0.000 0.194 6 E C 1.731 178.288 176.600 -0.070 0.000 0.994 6 E CA 1.354 57.724 56.400 -0.051 0.000 0.801 6 E CB -0.204 29.473 29.700 -0.039 0.000 0.743 6 E HN 0.317 nan 8.360 nan 0.000 0.453 7 E N 0.040 120.183 120.200 -0.094 0.000 2.112 7 E HA -0.123 4.228 4.350 0.001 0.000 0.190 7 E C 2.087 178.598 176.600 -0.148 0.000 0.979 7 E CA 0.692 57.019 56.400 -0.122 0.000 0.814 7 E CB 0.050 29.669 29.700 -0.135 0.000 0.762 7 E HN 0.169 nan 8.360 nan 0.000 0.460 8 K N 0.782 121.096 120.400 -0.144 0.000 2.057 8 K HA -0.130 4.190 4.320 0.001 0.000 0.207 8 K C 2.417 178.956 176.600 -0.103 0.000 1.049 8 K CA 1.276 57.478 56.287 -0.140 0.000 0.931 8 K CB -0.196 32.231 32.500 -0.122 0.000 0.714 8 K HN -0.062 nan 8.250 nan 0.000 0.440 9 S N 0.659 116.313 115.700 -0.076 0.000 2.348 9 S HA -0.179 4.291 4.470 0.001 0.000 0.221 9 S C 2.114 176.691 174.600 -0.038 0.000 1.033 9 S CA 1.331 59.504 58.200 -0.045 0.000 1.010 9 S CB -0.299 62.879 63.200 -0.036 0.000 0.891 9 S HN 0.368 nan 8.310 nan 0.000 0.442 10 A N 0.949 123.737 122.820 -0.054 0.000 1.873 10 A HA -0.081 4.239 4.320 0.001 0.000 0.218 10 A C 2.385 179.967 177.584 -0.004 0.000 1.193 10 A CA 2.179 54.195 52.037 -0.036 0.000 0.629 10 A CB -1.289 17.676 19.000 -0.059 0.000 0.826 10 A HN 0.483 nan 8.150 nan 0.000 0.447 11 V N 0.501 120.345 119.914 -0.117 0.000 2.261 11 V HA -0.257 3.863 4.120 0.001 0.000 0.246 11 V C 3.039 179.154 176.094 0.035 0.000 1.047 11 V CA 2.583 64.753 62.300 -0.217 0.000 1.015 11 V CB -1.586 29.929 31.823 -0.514 0.000 0.642 11 V HN 0.858 nan 8.190 nan 0.000 0.446 12 T N -0.730 113.824 114.554 -0.001 0.000 2.746 12 T HA -0.157 4.194 4.350 0.001 0.000 0.267 12 T C 1.926 176.711 174.700 0.142 0.000 1.039 12 T CA 1.585 63.731 62.100 0.077 0.000 1.142 12 T CB -0.549 68.331 68.868 0.021 0.000 0.866 12 T HN 0.468 nan 8.240 nan 0.000 0.444 13 A N 1.261 124.134 122.820 0.087 0.000 1.898 13 A HA 0.173 4.494 4.320 0.001 0.000 0.216 13 A C 2.331 179.958 177.584 0.072 0.000 1.181 13 A CA 1.387 53.467 52.037 0.071 0.000 0.620 13 A CB -0.908 18.111 19.000 0.032 0.000 0.819 13 A HN 0.442 nan 8.150 nan 0.000 0.442 14 L N -1.343 119.926 121.223 0.075 0.000 2.027 14 L HA -0.100 4.240 4.340 0.001 0.000 0.206 14 L C 2.305 179.220 176.870 0.076 0.000 1.074 14 L CA 1.621 56.409 54.840 -0.087 0.000 0.745 14 L CB -0.537 41.492 42.059 -0.050 0.000 0.898 14 L HN 0.683 nan 8.230 nan 0.000 0.433 15 W N 0.156 121.513 121.300 0.096 0.000 2.350 15 W HA -0.164 4.496 4.660 0.001 0.000 0.289 15 W C 1.893 178.484 176.519 0.119 0.000 1.215 15 W CA 1.255 58.689 57.345 0.148 0.000 1.236 15 W CB -0.282 29.283 29.460 0.175 0.000 1.130 15 W HN 0.383 nan 8.180 nan 0.000 0.541 16 G N 0.265 109.207 108.800 0.237 0.000 2.559 16 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 16 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 16 G C 1.418 176.367 174.900 0.081 0.000 1.126 16 G CA 0.460 45.642 45.100 0.136 0.000 0.778 16 G HN 0.242 nan 8.290 nan 0.000 0.543 17 K N -0.267 120.203 120.400 0.117 0.000 2.353 17 K HA 0.223 4.544 4.320 0.001 0.000 0.195 17 K C 0.198 176.914 176.600 0.193 0.000 1.031 17 K CA -0.311 56.097 56.287 0.201 0.000 1.079 17 K CB 1.105 33.830 32.500 0.374 0.000 0.857 17 K HN 0.097 nan 8.250 nan 0.000 0.535 18 V N 3.067 122.988 119.914 0.012 0.000 2.572 18 V HA -0.045 4.076 4.120 0.001 0.000 0.291 18 V C 0.451 176.368 176.094 -0.295 0.000 1.039 18 V CA -0.464 61.690 62.300 -0.243 0.000 1.055 18 V CB 0.663 32.069 31.823 -0.695 0.000 0.969 18 V HN 0.284 nan 8.190 nan 0.000 0.482 19 N N 4.249 122.743 118.700 -0.343 0.000 2.402 19 N HA 0.019 4.760 4.740 0.001 0.000 0.259 19 N C 0.859 176.219 175.510 -0.250 0.000 1.167 19 N CA -0.044 52.857 53.050 -0.248 0.000 0.949 19 N CB 1.494 39.833 38.487 -0.247 0.000 1.212 19 N HN 0.620 nan 8.380 nan 0.000 0.493 20 V N 0.296 120.091 119.914 -0.199 0.000 3.305 20 V HA 0.013 4.134 4.120 0.001 0.000 0.269 20 V C 0.838 176.876 176.094 -0.092 0.000 1.157 20 V CA 1.125 63.331 62.300 -0.156 0.000 1.157 20 V CB -0.131 31.634 31.823 -0.098 0.000 0.772 20 V HN 0.359 nan 8.190 nan 0.000 0.498 21 D N 0.057 120.403 120.400 -0.091 0.000 2.354 21 D HA 0.057 4.697 4.640 0.001 0.000 0.209 21 D C 1.925 178.182 176.300 -0.073 0.000 1.015 21 D CA 0.629 54.591 54.000 -0.063 0.000 0.867 21 D CB 0.513 41.282 40.800 -0.053 0.000 0.933 21 D HN 0.588 nan 8.370 nan 0.000 0.520 22 E N -0.181 119.952 120.200 -0.111 0.000 2.367 22 E HA 0.053 4.403 4.350 0.001 0.000 0.204 22 E C 2.213 178.732 176.600 -0.135 0.000 0.840 22 E CA 0.114 56.445 56.400 -0.115 0.000 1.051 22 E CB 0.637 30.257 29.700 -0.133 0.000 1.051 22 E HN -0.007 nan 8.360 nan 0.000 0.509 23 V N 1.412 121.207 119.914 -0.198 0.000 2.490 23 V HA -0.173 3.948 4.120 0.001 0.000 0.250 23 V C 2.352 178.374 176.094 -0.120 0.000 1.061 23 V CA 2.167 64.339 62.300 -0.214 0.000 1.064 23 V CB -0.891 30.734 31.823 -0.331 0.000 0.670 23 V HN 0.303 nan 8.190 nan 0.000 0.461 24 G N 0.101 108.859 108.800 -0.069 0.000 2.402 24 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 24 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 24 G C 1.613 176.521 174.900 0.014 0.000 1.162 24 G CA 0.859 45.962 45.100 0.006 0.000 0.777 24 G HN 0.577 nan 8.290 nan 0.000 0.539 25 G N 0.562 109.359 108.800 -0.004 0.000 2.422 25 G HA2 -0.111 3.850 3.960 0.001 0.000 0.218 25 G HA3 -0.111 3.850 3.960 0.001 0.000 0.218 25 G C 1.807 176.700 174.900 -0.013 0.000 1.140 25 G CA 0.985 46.088 45.100 0.005 0.000 0.775 25 G HN 0.475 nan 8.290 nan 0.000 0.545 26 K N 0.490 120.869 120.400 -0.036 0.000 2.097 26 K HA 0.129 4.450 4.320 0.001 0.000 0.205 26 K C 2.890 179.472 176.600 -0.030 0.000 1.050 26 K CA 0.909 57.173 56.287 -0.037 0.000 0.938 26 K CB -0.117 32.350 32.500 -0.055 0.000 0.718 26 K HN 0.262 nan 8.250 nan 0.000 0.442 27 A N 1.256 124.060 122.820 -0.028 0.000 1.897 27 A HA -0.108 4.212 4.320 0.001 0.000 0.215 27 A C 2.082 179.674 177.584 0.013 0.000 1.181 27 A CA 0.934 52.963 52.037 -0.012 0.000 0.620 27 A CB -0.461 18.527 19.000 -0.020 0.000 0.821 27 A HN 0.216 nan 8.150 nan 0.000 0.443 28 L N 0.229 121.467 121.223 0.025 0.000 2.046 28 L HA 0.005 4.346 4.340 0.001 0.000 0.208 28 L C 2.355 179.199 176.870 -0.044 0.000 1.077 28 L CA 2.338 57.185 54.840 0.012 0.000 0.747 28 L CB -1.050 41.034 42.059 0.041 0.000 0.896 28 L HN 0.292 nan 8.230 nan 0.000 0.432 29 G N -0.860 107.919 108.800 -0.035 0.000 2.421 29 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 29 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 29 G C 1.770 176.633 174.900 -0.061 0.000 1.171 29 G CA 0.757 45.828 45.100 -0.048 0.000 0.775 29 G HN 0.384 nan 8.290 nan 0.000 0.543 30 R N -0.572 119.896 120.500 -0.053 0.000 2.096 30 R HA 0.027 4.368 4.340 0.001 0.000 0.235 30 R C 2.504 178.752 176.300 -0.087 0.000 1.127 30 R CA 1.030 57.084 56.100 -0.077 0.000 0.968 30 R CB -0.466 29.795 30.300 -0.065 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.440 31 L N 1.082 122.291 121.223 -0.023 0.000 2.012 31 L HA -0.173 4.167 4.340 0.001 0.000 0.210 31 L C 1.882 178.716 176.870 -0.059 0.000 1.073 31 L CA 1.712 56.575 54.840 0.039 0.000 0.748 31 L CB -0.234 41.875 42.059 0.084 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.798 119.370 121.223 -0.092 0.000 2.141 32 L HA -0.154 4.187 4.340 0.001 0.000 0.209 32 L C 2.306 179.101 176.870 -0.125 0.000 1.094 32 L CA 0.631 55.407 54.840 -0.107 0.000 0.763 32 L CB -0.542 41.448 42.059 -0.116 0.000 0.908 32 L HN 0.144 nan 8.230 nan 0.000 0.437 33 V N -1.098 118.734 119.914 -0.137 0.000 2.379 33 V HA -0.149 3.972 4.120 0.001 0.000 0.243 33 V C 2.277 178.233 176.094 -0.229 0.000 1.035 33 V CA 1.140 63.353 62.300 -0.145 0.000 1.035 33 V CB 0.213 31.964 31.823 -0.120 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.456 118.246 119.914 -0.354 0.000 2.453 34 V HA -0.099 4.022 4.120 0.001 0.000 0.247 34 V C 0.769 176.345 176.094 -0.864 0.000 1.048 34 V CA 1.277 63.204 62.300 -0.622 0.000 1.049 34 V CB -0.523 30.811 31.823 -0.815 0.000 0.672 34 V HN 0.601 nan 8.190 nan 0.000 0.457 35 Y N 0.509 120.575 120.300 -0.391 0.000 2.747 35 Y HA 0.378 4.929 4.550 0.001 0.000 0.362 35 Y C -1.576 173.772 175.900 -0.920 0.000 1.026 35 Y CA -3.238 54.294 58.100 -0.946 0.000 1.135 35 Y CB 0.257 38.066 38.460 -1.085 0.000 1.175 35 Y HN 0.154 nan 8.280 nan 0.000 0.643 36 P HA -0.198 nan 4.420 nan 0.000 0.224 36 P C 1.033 178.329 177.300 -0.005 0.000 1.142 36 P CA 1.467 64.486 63.100 -0.134 0.000 0.778 36 P CB -0.073 31.615 31.700 -0.020 0.000 0.764 37 W N 1.032 122.419 121.300 0.146 0.000 2.465 37 W HA -0.058 4.603 4.660 0.001 0.000 0.268 37 W C 1.650 178.281 176.519 0.186 0.000 1.242 37 W CA 1.485 58.905 57.345 0.126 0.000 1.248 37 W CB -2.398 27.130 29.460 0.113 0.000 1.118 37 W HN -0.057 nan 8.180 nan 0.000 0.587 38 T N -1.694 112.808 114.554 -0.086 0.000 3.007 38 T HA -0.163 4.187 4.350 0.001 0.000 0.270 38 T C 1.529 176.461 174.700 0.387 0.000 1.107 38 T CA 1.430 63.672 62.100 0.237 0.000 1.118 38 T CB -0.529 68.399 68.868 0.100 0.000 0.889 38 T HN 0.458 nan 8.240 nan 0.000 0.506 39 Q N 0.467 120.397 119.800 0.217 0.000 2.364 39 Q HA -0.005 4.336 4.340 0.001 0.000 0.207 39 Q C 2.431 178.537 176.000 0.176 0.000 0.970 39 Q CA 0.699 56.638 55.803 0.226 0.000 0.888 39 Q CB -0.252 28.552 28.738 0.110 0.000 0.951 39 Q HN 0.588 nan 8.270 nan 0.000 0.469 40 R N 0.230 120.784 120.500 0.089 0.000 2.117 40 R HA -0.173 4.168 4.340 0.001 0.000 0.243 40 R C 1.017 177.135 176.300 -0.302 0.000 1.143 40 R CA 1.386 57.403 56.100 -0.138 0.000 0.968 40 R CB -0.068 30.066 30.300 -0.276 0.000 0.863 40 R HN 0.194 nan 8.270 nan 0.000 0.444 41 F N -1.203 118.686 119.950 -0.101 0.000 2.797 41 F HA 0.131 4.659 4.527 0.001 0.000 0.302 41 F C 0.237 175.495 175.800 -0.904 0.000 1.130 41 F CA 0.283 58.012 58.000 -0.451 0.000 1.387 41 F CB 0.479 39.142 39.000 -0.562 0.000 1.107 41 F HN -0.072 nan 8.300 nan 0.000 0.577 42 F N -0.664 119.220 119.950 -0.110 0.000 2.841 42 F HA 0.237 4.765 4.527 0.001 0.000 0.358 42 F C 1.310 176.999 175.800 -0.185 0.000 1.261 42 F CA -0.700 57.077 58.000 -0.371 0.000 1.233 42 F CB -0.399 38.274 39.000 -0.545 0.000 1.008 42 F HN -0.065 nan 8.300 nan 0.000 0.507 43 E N 0.076 120.271 120.200 -0.009 0.000 2.153 43 E HA -0.169 4.182 4.350 0.001 0.000 0.194 43 E C 2.109 178.770 176.600 0.103 0.000 0.988 43 E CA 1.604 58.031 56.400 0.045 0.000 0.811 43 E CB -0.018 29.683 29.700 0.001 0.000 0.746 43 E HN 0.407 nan 8.360 nan 0.000 0.466 44 S N 0.137 115.909 115.700 0.121 0.000 2.555 44 S HA -0.040 4.431 4.470 0.001 0.000 0.230 44 S C 1.425 176.245 174.600 0.367 0.000 0.978 44 S CA 0.151 58.471 58.200 0.201 0.000 0.934 44 S CB -0.221 63.090 63.200 0.184 0.000 0.766 44 S HN 0.069 nan 8.310 nan 0.000 0.533 45 F N 2.783 122.789 119.950 0.094 0.000 2.748 45 F HA 0.367 4.895 4.527 0.001 0.000 0.299 45 F C 1.955 177.788 175.800 0.055 0.000 1.154 45 F CA -0.325 57.726 58.000 0.085 0.000 1.446 45 F CB -0.776 38.294 39.000 0.117 0.000 1.112 45 F HN 0.511 nan 8.300 nan 0.000 0.584 46 G N -0.069 108.864 108.800 0.222 0.000 2.481 46 G HA2 -0.255 3.706 3.960 0.001 0.000 0.230 46 G HA3 -0.255 3.706 3.960 0.001 0.000 0.230 46 G C -0.713 174.252 174.900 0.108 0.000 1.210 46 G CA -0.351 44.825 45.100 0.126 0.000 0.936 46 G HN 0.134 nan 8.290 nan 0.000 0.583 47 D N 1.244 121.688 120.400 0.074 0.000 2.363 47 D HA 0.407 5.047 4.640 0.001 0.000 0.263 47 D C 1.240 177.576 176.300 0.060 0.000 1.258 47 D CA 0.308 54.341 54.000 0.056 0.000 0.907 47 D CB 0.028 40.849 40.800 0.035 0.000 1.107 47 D HN 0.473 nan 8.370 nan 0.000 0.495 48 L N 2.814 124.071 121.223 0.058 0.000 3.229 48 L HA 0.061 4.401 4.340 0.001 0.000 0.286 48 L C 1.966 178.853 176.870 0.028 0.000 1.239 48 L CA -0.163 54.706 54.840 0.048 0.000 1.035 48 L CB 0.191 42.289 42.059 0.065 0.000 1.408 48 L HN 0.316 nan 8.230 nan 0.000 0.593 49 S N -0.880 114.835 115.700 0.025 0.000 2.382 49 S HA -0.080 4.390 4.470 0.001 0.000 0.228 49 S C 1.104 175.708 174.600 0.007 0.000 1.027 49 S CA 1.178 59.389 58.200 0.017 0.000 0.991 49 S CB -0.546 62.664 63.200 0.017 0.000 0.823 49 S HN 0.513 nan 8.310 nan 0.000 0.469 50 T N -3.030 111.525 114.554 0.003 0.000 2.907 50 T HA 0.608 4.959 4.350 0.001 0.000 0.290 50 T C -2.695 171.998 174.700 -0.013 0.000 1.066 50 T CA -1.937 60.160 62.100 -0.006 0.000 1.012 50 T CB 1.536 70.401 68.868 -0.006 0.000 1.184 50 T HN -0.199 nan 8.240 nan 0.000 0.522 51 P HA -0.031 nan 4.420 nan 0.000 0.215 51 P C 0.892 178.179 177.300 -0.022 0.000 1.153 51 P CA 0.995 64.077 63.100 -0.030 0.000 0.853 51 P CB -0.014 31.663 31.700 -0.038 0.000 0.788 52 D N -0.738 119.651 120.400 -0.017 0.000 2.123 52 D HA -0.138 4.503 4.640 0.001 0.000 0.196 52 D C 1.984 178.279 176.300 -0.009 0.000 0.992 52 D CA 1.599 55.591 54.000 -0.013 0.000 0.833 52 D CB -0.826 39.968 40.800 -0.011 0.000 0.954 52 D HN 0.061 nan 8.370 nan 0.000 0.455 53 A N 0.341 123.158 122.820 -0.004 0.000 1.930 53 A HA -0.104 4.217 4.320 0.001 0.000 0.217 53 A C 2.490 180.078 177.584 0.007 0.000 1.175 53 A CA 1.047 53.085 52.037 0.003 0.000 0.627 53 A CB -0.576 18.430 19.000 0.010 0.000 0.815 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N 0.024 119.939 119.914 0.002 0.000 2.270 54 V HA -0.257 3.863 4.120 0.001 0.000 0.245 54 V C 2.651 178.743 176.094 -0.003 0.000 1.043 54 V CA 1.966 64.268 62.300 0.004 0.000 1.014 54 V CB -0.668 31.146 31.823 -0.014 0.000 0.645 54 V HN 0.493 nan 8.190 nan 0.000 0.447 55 M N 0.635 120.227 119.600 -0.013 0.000 2.213 55 M HA -0.028 4.453 4.480 0.001 0.000 0.263 55 M C 2.069 178.360 176.300 -0.015 0.000 1.062 55 M CA 1.885 57.175 55.300 -0.016 0.000 1.105 55 M CB -1.623 30.965 32.600 -0.020 0.000 1.385 55 M HN 0.443 nan 8.290 nan 0.000 0.417 56 G N 0.038 108.831 108.800 -0.013 0.000 3.042 56 G HA2 -0.066 3.894 3.960 0.001 0.000 0.212 56 G HA3 -0.066 3.894 3.960 0.001 0.000 0.212 56 G C 0.555 175.446 174.900 -0.016 0.000 1.166 56 G CA -0.282 44.809 45.100 -0.015 0.000 0.767 56 G HN 0.386 nan 8.290 nan 0.000 0.546 57 N N 1.264 119.958 118.700 -0.011 0.000 2.431 57 N HA 0.109 4.849 4.740 0.001 0.000 0.265 57 N C -1.505 173.976 175.510 -0.048 0.000 1.184 57 N CA -1.375 51.664 53.050 -0.018 0.000 0.943 57 N CB 1.916 40.411 38.487 0.013 0.000 1.080 57 N HN -0.111 nan 8.380 nan 0.000 0.477 58 P HA -0.150 nan 4.420 nan 0.000 0.216 58 P C 0.772 177.991 177.300 -0.135 0.000 1.150 58 P CA 1.641 64.693 63.100 -0.080 0.000 0.843 58 P CB 0.342 31.999 31.700 -0.073 0.000 0.787 59 K N -0.879 119.374 120.400 -0.245 0.000 2.155 59 K HA -0.028 4.293 4.320 0.001 0.000 0.203 59 K C 1.959 178.303 176.600 -0.426 0.000 1.052 59 K CA 0.934 56.910 56.287 -0.518 0.000 0.948 59 K CB -0.699 31.192 32.500 -1.015 0.000 0.728 59 K HN 0.027 nan 8.250 nan 0.000 0.448 60 V N 2.205 122.027 119.914 -0.154 0.000 2.295 60 V HA -0.263 3.858 4.120 0.001 0.000 0.246 60 V C 2.079 178.212 176.094 0.065 0.000 1.049 60 V CA 1.740 64.094 62.300 0.090 0.000 1.024 60 V CB -0.372 31.495 31.823 0.073 0.000 0.648 60 V HN 0.295 nan 8.190 nan 0.000 0.447 61 K N 0.257 120.658 120.400 0.001 0.000 2.063 61 K HA -0.156 4.165 4.320 0.001 0.000 0.208 61 K C 2.301 178.910 176.600 0.015 0.000 1.048 61 K CA 1.569 57.857 56.287 0.001 0.000 0.928 61 K CB -0.438 32.048 32.500 -0.023 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.442 62 A N 0.869 123.689 122.820 -0.001 0.000 1.898 62 A HA -0.207 4.113 4.320 0.001 0.000 0.216 62 A C 1.944 179.579 177.584 0.085 0.000 1.181 62 A CA 1.679 53.726 52.037 0.017 0.000 0.620 62 A CB -0.717 18.273 19.000 -0.017 0.000 0.819 62 A HN 0.331 nan 8.150 nan 0.000 0.442 63 H N -0.389 118.714 119.070 0.056 0.000 2.387 63 H HA -0.007 4.549 4.556 0.001 0.000 0.299 63 H C 2.187 177.614 175.328 0.166 0.000 1.090 63 H CA 1.648 57.809 56.048 0.188 0.000 1.332 63 H CB -0.434 29.589 29.762 0.435 0.000 1.386 63 H HN 0.378 nan 8.280 nan 0.000 0.516 64 G N 0.157 109.050 108.800 0.154 0.000 2.432 64 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 64 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 64 G C 1.676 176.609 174.900 0.055 0.000 1.135 64 G CA 0.794 45.950 45.100 0.093 0.000 0.767 64 G HN 0.424 nan 8.290 nan 0.000 0.550 65 K N 0.518 120.937 120.400 0.033 0.000 2.097 65 K HA -0.074 4.247 4.320 0.001 0.000 0.206 65 K C 2.418 179.037 176.600 0.032 0.000 1.049 65 K CA 1.303 57.605 56.287 0.025 0.000 0.933 65 K CB -0.128 32.379 32.500 0.011 0.000 0.717 65 K HN 0.238 nan 8.250 nan 0.000 0.442 66 K N 0.032 120.424 120.400 -0.012 0.000 2.057 66 K HA -0.078 4.243 4.320 0.001 0.000 0.206 66 K C 2.003 178.613 176.600 0.016 0.000 1.050 66 K CA 1.288 57.557 56.287 -0.031 0.000 0.935 66 K CB -0.026 32.397 32.500 -0.128 0.000 0.715 66 K HN -0.046 nan 8.250 nan 0.000 0.439 67 V N 1.669 121.597 119.914 0.023 0.000 2.287 67 V HA -0.250 3.871 4.120 0.001 0.000 0.248 67 V C 2.196 178.491 176.094 0.335 0.000 1.053 67 V CA 1.540 63.937 62.300 0.163 0.000 1.027 67 V CB -0.384 31.568 31.823 0.216 0.000 0.646 67 V HN 0.238 nan 8.190 nan 0.000 0.447 68 L N 1.018 122.419 121.223 0.296 0.000 2.083 68 L HA -0.062 4.279 4.340 0.001 0.000 0.209 68 L C 2.372 179.484 176.870 0.403 0.000 1.083 68 L CA 2.204 57.282 54.840 0.396 0.000 0.752 68 L CB -1.145 41.038 42.059 0.206 0.000 0.899 68 L HN 0.318 nan 8.230 nan 0.000 0.433 69 G N -1.281 107.657 108.800 0.230 0.000 2.440 69 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 69 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 69 G C 1.624 176.609 174.900 0.142 0.000 1.154 69 G CA 0.796 45.997 45.100 0.169 0.000 0.767 69 G HN 0.583 nan 8.290 nan 0.000 0.552 70 A N 0.282 123.165 122.820 0.106 0.000 1.902 70 A HA 0.139 4.460 4.320 0.001 0.000 0.217 70 A C 2.183 179.808 177.584 0.068 0.000 1.181 70 A CA 1.312 53.343 52.037 -0.011 0.000 0.623 70 A CB -0.534 18.456 19.000 -0.016 0.000 0.818 70 A HN 0.305 nan 8.150 nan 0.000 0.443 71 F N 0.640 120.713 119.950 0.205 0.000 2.171 71 F HA -0.150 4.377 4.527 0.001 0.000 0.300 71 F C 2.841 178.657 175.800 0.026 0.000 1.090 71 F CA 1.658 59.752 58.000 0.156 0.000 1.293 71 F CB -0.291 38.819 39.000 0.183 0.000 1.013 71 F HN 0.139 nan 8.300 nan 0.000 0.486 72 S N -0.462 115.444 115.700 0.344 0.000 2.368 72 S HA -0.245 4.225 4.470 0.001 0.000 0.225 72 S C 1.740 176.397 174.600 0.096 0.000 1.030 72 S CA 1.590 59.936 58.200 0.244 0.000 0.999 72 S CB -0.431 63.038 63.200 0.449 0.000 0.844 72 S HN 0.384 nan 8.310 nan 0.000 0.459 73 D N 0.961 121.395 120.400 0.056 0.000 2.144 73 D HA -0.046 4.594 4.640 0.001 0.000 0.199 73 D C 2.030 178.320 176.300 -0.016 0.000 0.984 73 D CA 1.339 55.318 54.000 -0.035 0.000 0.834 73 D CB -0.688 39.976 40.800 -0.226 0.000 0.955 73 D HN 0.371 nan 8.370 nan 0.000 0.465 74 G N 0.293 109.092 108.800 -0.000 0.000 2.402 74 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 74 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 74 G C 1.807 176.756 174.900 0.081 0.000 1.162 74 G CA 0.384 45.564 45.100 0.133 0.000 0.777 74 G HN 0.360 nan 8.290 nan 0.000 0.539 75 L N 0.571 121.778 121.223 -0.025 0.000 2.265 75 L HA -0.025 4.316 4.340 0.001 0.000 0.215 75 L C 3.070 179.905 176.870 -0.057 0.000 1.117 75 L CA 0.778 55.539 54.840 -0.132 0.000 0.782 75 L CB -0.116 41.722 42.059 -0.369 0.000 0.914 75 L HN 0.338 nan 8.230 nan 0.000 0.441 76 A N -1.745 121.107 122.820 0.054 0.000 2.195 76 A HA -0.008 4.312 4.320 0.001 0.000 0.210 76 A C 0.363 177.881 177.584 -0.110 0.000 1.165 76 A CA 0.383 52.432 52.037 0.020 0.000 0.806 76 A CB -0.294 18.766 19.000 0.099 0.000 0.847 76 A HN 0.482 nan 8.150 nan 0.000 0.482 77 H N -0.963 118.078 119.070 -0.049 0.000 2.716 77 H HA 0.350 4.906 4.556 0.001 0.000 0.230 77 H C 0.594 175.912 175.328 -0.017 0.000 1.401 77 H CA -0.573 55.453 56.048 -0.037 0.000 1.168 77 H CB -0.304 29.427 29.762 -0.051 0.000 1.935 77 H HN 0.190 nan 8.280 nan 0.000 0.538 78 L N -0.402 120.855 121.223 0.057 0.000 2.447 78 L HA -0.123 4.218 4.340 0.001 0.000 0.225 78 L C 0.421 177.313 176.870 0.036 0.000 1.148 78 L CA 1.459 56.317 54.840 0.030 0.000 0.808 78 L CB 0.070 42.112 42.059 -0.029 0.000 0.928 78 L HN 0.364 nan 8.230 nan 0.000 0.448 79 D N -1.111 119.313 120.400 0.041 0.000 2.369 79 D HA 0.022 4.663 4.640 0.001 0.000 0.211 79 D C 0.658 176.985 176.300 0.045 0.000 1.077 79 D CA 0.215 54.238 54.000 0.037 0.000 0.842 79 D CB 0.246 41.058 40.800 0.020 0.000 0.947 79 D HN 0.179 nan 8.370 nan 0.000 0.509 80 N N 0.619 119.360 118.700 0.068 0.000 2.605 80 N HA 0.062 4.803 4.740 0.001 0.000 0.265 80 N C 0.431 175.979 175.510 0.062 0.000 1.625 80 N CA 0.075 53.156 53.050 0.052 0.000 0.862 80 N CB 0.272 38.787 38.487 0.047 0.000 1.415 80 N HN -0.051 nan 8.380 nan 0.000 0.513 81 L N 0.419 121.699 121.223 0.095 0.000 2.141 81 L HA -0.093 4.248 4.340 0.001 0.000 0.209 81 L C 2.507 179.488 176.870 0.186 0.000 1.094 81 L CA 1.110 56.073 54.840 0.206 0.000 0.763 81 L CB -0.198 41.953 42.059 0.153 0.000 0.908 81 L HN 0.318 nan 8.230 nan 0.000 0.437 82 K N 0.309 120.734 120.400 0.042 0.000 2.032 82 K HA -0.165 4.156 4.320 0.001 0.000 0.209 82 K C 2.069 178.621 176.600 -0.081 0.000 1.048 82 K CA 1.572 57.822 56.287 -0.062 0.000 0.927 82 K CB -0.328 32.075 32.500 -0.161 0.000 0.712 82 K HN 0.342 nan 8.250 nan 0.000 0.441 83 G N -0.479 108.277 108.800 -0.073 0.000 2.404 83 G HA2 -0.202 3.758 3.960 0.001 0.000 0.215 83 G HA3 -0.202 3.758 3.960 0.001 0.000 0.215 83 G C 1.416 176.232 174.900 -0.140 0.000 1.174 83 G CA 1.263 46.306 45.100 -0.096 0.000 0.780 83 G HN 0.311 nan 8.290 nan 0.000 0.537 84 T N 0.890 115.337 114.554 -0.179 0.000 2.737 84 T HA -0.109 4.242 4.350 0.001 0.000 0.269 84 T C 1.740 176.112 174.700 -0.547 0.000 1.040 84 T CA 1.063 62.914 62.100 -0.415 0.000 1.142 84 T CB -0.294 68.259 68.868 -0.525 0.000 0.861 84 T HN 0.264 nan 8.240 nan 0.000 0.456 85 F N 0.514 120.352 119.950 -0.187 0.000 2.727 85 F HA 0.473 5.000 4.527 0.001 0.000 0.302 85 F C 2.130 177.834 175.800 -0.160 0.000 1.097 85 F CA -0.355 57.531 58.000 -0.190 0.000 1.330 85 F CB -0.357 38.511 39.000 -0.221 0.000 1.084 85 F HN 0.074 nan 8.300 nan 0.000 0.578 86 A N 0.092 122.886 122.820 -0.043 0.000 1.884 86 A HA -0.258 4.062 4.320 0.001 0.000 0.219 86 A C 2.337 179.897 177.584 -0.040 0.000 1.197 86 A CA 2.716 54.723 52.037 -0.050 0.000 0.637 86 A CB -1.255 17.699 19.000 -0.077 0.000 0.827 86 A HN 0.295 nan 8.150 nan 0.000 0.450 87 T N 0.069 114.585 114.554 -0.062 0.000 2.708 87 T HA -0.067 4.284 4.350 0.001 0.000 0.266 87 T C 1.783 176.469 174.700 -0.023 0.000 1.037 87 T CA 1.497 63.566 62.100 -0.052 0.000 1.146 87 T CB -0.350 68.475 68.868 -0.072 0.000 0.865 87 T HN 0.365 nan 8.240 nan 0.000 0.435 88 L N 0.551 121.774 121.223 -0.001 0.000 2.201 88 L HA -0.043 4.298 4.340 0.001 0.000 0.212 88 L C 2.805 179.752 176.870 0.128 0.000 1.105 88 L CA 0.744 55.643 54.840 0.099 0.000 0.775 88 L CB -0.452 41.681 42.059 0.123 0.000 0.913 88 L HN 0.273 nan 8.230 nan 0.000 0.440 89 S N -0.096 115.616 115.700 0.020 0.000 2.355 89 S HA -0.251 4.220 4.470 0.001 0.000 0.222 89 S C 1.941 176.509 174.600 -0.054 0.000 1.031 89 S CA 1.643 59.815 58.200 -0.046 0.000 0.993 89 S CB -0.074 63.101 63.200 -0.042 0.000 0.859 89 S HN 0.470 nan 8.310 nan 0.000 0.453 90 E N 0.399 120.572 120.200 -0.045 0.000 2.097 90 E HA -0.181 4.170 4.350 0.001 0.000 0.196 90 E C 2.161 178.711 176.600 -0.084 0.000 1.000 90 E CA 1.362 57.722 56.400 -0.066 0.000 0.804 90 E CB -0.325 29.348 29.700 -0.046 0.000 0.740 90 E HN 0.549 nan 8.360 nan 0.000 0.454 91 L N -0.039 121.144 121.223 -0.067 0.000 1.994 91 L HA -0.207 4.134 4.340 0.001 0.000 0.208 91 L C 2.218 178.971 176.870 -0.195 0.000 1.071 91 L CA 1.985 56.741 54.840 -0.140 0.000 0.745 91 L CB -0.311 41.641 42.059 -0.178 0.000 0.892 91 L HN 0.315 nan 8.230 nan 0.000 0.431 92 H N -1.938 117.072 119.070 -0.100 0.000 2.462 92 H HA -0.094 4.463 4.556 0.001 0.000 0.292 92 H C 2.164 177.485 175.328 -0.012 0.000 1.049 92 H CA 1.586 57.610 56.048 -0.040 0.000 1.334 92 H CB -0.020 29.733 29.762 -0.016 0.000 1.404 92 H HN 0.400 nan 8.280 nan 0.000 0.544 93 C N -0.344 118.926 119.300 -0.051 0.000 2.664 93 C HA 0.008 4.468 4.460 0.001 0.000 0.285 93 C C 2.216 177.056 174.990 -0.250 0.000 1.386 93 C CA 0.190 58.998 59.018 -0.349 0.000 1.753 93 C CB -0.054 27.138 27.740 -0.913 0.000 2.115 93 C HN 0.563 nan 8.230 nan 0.000 0.577 94 D N 1.199 121.463 120.400 -0.227 0.000 2.144 94 D HA -0.085 4.555 4.640 0.001 0.000 0.200 94 D C 2.036 178.144 176.300 -0.319 0.000 0.978 94 D CA 1.205 55.111 54.000 -0.158 0.000 0.833 94 D CB -0.254 40.496 40.800 -0.084 0.000 0.961 94 D HN 0.575 nan 8.370 nan 0.000 0.470 95 K N -0.133 120.069 120.400 -0.330 0.000 2.121 95 K HA 0.173 4.494 4.320 0.001 0.000 0.203 95 K C 2.211 178.547 176.600 -0.440 0.000 1.041 95 K CA 0.256 56.349 56.287 -0.323 0.000 0.969 95 K CB 0.224 32.623 32.500 -0.169 0.000 0.799 95 K HN 0.030 nan 8.250 nan 0.000 0.456 96 L N -0.188 120.843 121.223 -0.321 0.000 2.416 96 L HA 0.099 4.439 4.340 0.001 0.000 0.216 96 L C -0.278 176.648 176.870 0.095 0.000 1.098 96 L CA 0.304 55.095 54.840 -0.081 0.000 0.840 96 L CB -0.437 41.566 42.059 -0.094 0.000 0.981 96 L HN 0.361 nan 8.230 nan 0.000 0.462 97 H N -1.876 117.319 119.070 0.208 0.000 2.826 97 H HA -0.108 4.448 4.556 0.001 0.000 0.306 97 H C -0.284 175.244 175.328 0.334 0.000 1.235 97 H CA -0.207 56.019 56.048 0.297 0.000 1.150 97 H CB -2.094 27.814 29.762 0.242 0.000 1.409 97 H HN 0.024 nan 8.280 nan 0.000 0.420 98 V N 0.948 121.027 119.914 0.274 0.000 2.555 98 V HA -0.014 4.107 4.120 0.001 0.000 0.286 98 V C 1.153 177.291 176.094 0.074 0.000 1.044 98 V CA -0.163 62.178 62.300 0.069 0.000 1.026 98 V CB 1.267 33.033 31.823 -0.095 0.000 0.981 98 V HN 0.426 nan 8.190 nan 0.000 0.480 99 D N 7.663 128.071 120.400 0.013 0.000 2.458 99 D HA 0.052 4.693 4.640 0.001 0.000 0.243 99 D C -1.298 174.719 176.300 -0.472 0.000 1.146 99 D CA -1.257 52.633 54.000 -0.183 0.000 0.877 99 D CB 1.919 42.648 40.800 -0.118 0.000 1.176 99 D HN 0.310 nan 8.370 nan 0.000 0.461 100 P HA -0.163 nan 4.420 nan 0.000 0.223 100 P C 0.965 177.932 177.300 -0.555 0.000 1.144 100 P CA 0.823 63.359 63.100 -0.939 0.000 0.783 100 P CB 0.377 31.919 31.700 -0.263 0.000 0.771 101 E N 0.946 120.965 120.200 -0.301 0.000 2.153 101 E HA -0.171 4.180 4.350 0.001 0.000 0.194 101 E C 1.790 178.335 176.600 -0.093 0.000 0.988 101 E CA 1.223 57.539 56.400 -0.140 0.000 0.811 101 E CB -0.818 28.825 29.700 -0.095 0.000 0.746 101 E HN 0.133 nan 8.360 nan 0.000 0.466 102 N N -0.306 118.320 118.700 -0.125 0.000 2.381 102 N HA -0.115 4.625 4.740 0.001 0.000 0.182 102 N C 1.089 176.684 175.510 0.141 0.000 1.025 102 N CA 0.735 53.805 53.050 0.033 0.000 0.888 102 N CB -0.176 38.380 38.487 0.115 0.000 0.965 102 N HN 0.238 nan 8.380 nan 0.000 0.438 103 F N 1.447 121.424 119.950 0.045 0.000 2.206 103 F HA 0.051 4.578 4.527 0.001 0.000 0.298 103 F C 2.503 178.330 175.800 0.045 0.000 1.090 103 F CA 0.347 58.356 58.000 0.016 0.000 1.323 103 F CB -0.893 38.084 39.000 -0.039 0.000 1.028 103 F HN 0.018 nan 8.300 nan 0.000 0.492 104 R N 0.811 121.428 120.500 0.195 0.000 2.075 104 R HA -0.122 4.219 4.340 0.001 0.000 0.232 104 R C 2.175 178.537 176.300 0.103 0.000 1.126 104 R CA 1.172 57.351 56.100 0.131 0.000 0.963 104 R CB -0.423 29.920 30.300 0.072 0.000 0.858 104 R HN 0.280 nan 8.270 nan 0.000 0.435 105 L N 0.710 121.962 121.223 0.048 0.000 2.012 105 L HA -0.215 4.126 4.340 0.001 0.000 0.210 105 L C 2.542 179.464 176.870 0.087 0.000 1.073 105 L CA 0.797 55.619 54.840 -0.030 0.000 0.748 105 L CB -0.594 41.327 42.059 -0.231 0.000 0.891 105 L HN 0.274 nan 8.230 nan 0.000 0.431 106 L N 0.516 121.832 121.223 0.155 0.000 2.083 106 L HA -0.069 4.272 4.340 0.001 0.000 0.209 106 L C 2.359 179.345 176.870 0.193 0.000 1.083 106 L CA 2.075 57.035 54.840 0.199 0.000 0.752 106 L CB -1.141 41.075 42.059 0.262 0.000 0.899 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 G N -0.757 108.183 108.800 0.233 0.000 2.418 107 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 107 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 107 G C 1.434 176.408 174.900 0.123 0.000 1.158 107 G CA 0.824 46.051 45.100 0.211 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.545 108 N N 0.255 119.031 118.700 0.126 0.000 2.244 108 N HA -0.071 4.670 4.740 0.001 0.000 0.183 108 N C 2.269 177.838 175.510 0.099 0.000 1.016 108 N CA 0.820 53.939 53.050 0.116 0.000 0.866 108 N CB -0.350 38.207 38.487 0.116 0.000 0.980 108 N HN 0.201 nan 8.380 nan 0.000 0.430 109 V N 1.171 121.153 119.914 0.113 0.000 2.427 109 V HA -0.139 3.981 4.120 0.001 0.000 0.248 109 V C 2.284 178.382 176.094 0.007 0.000 1.051 109 V CA 0.860 63.212 62.300 0.086 0.000 1.048 109 V CB -0.466 31.431 31.823 0.124 0.000 0.666 109 V HN 0.201 nan 8.190 nan 0.000 0.456 110 L N 0.031 121.241 121.223 -0.022 0.000 2.046 110 L HA -0.103 4.237 4.340 0.001 0.000 0.208 110 L C 2.346 179.146 176.870 -0.117 0.000 1.077 110 L CA 1.841 56.615 54.840 -0.110 0.000 0.747 110 L CB -0.539 41.362 42.059 -0.263 0.000 0.896 110 L HN 0.115 nan 8.230 nan 0.000 0.432 111 V N -1.040 118.843 119.914 -0.051 0.000 2.332 111 V HA -0.366 3.755 4.120 0.001 0.000 0.248 111 V C 2.646 178.627 176.094 -0.189 0.000 1.055 111 V CA 1.942 64.209 62.300 -0.054 0.000 1.038 111 V CB -0.812 31.095 31.823 0.140 0.000 0.651 111 V HN 0.664 nan 8.190 nan 0.000 0.450 112 C N -0.849 118.401 119.300 -0.084 0.000 2.429 112 C HA -0.101 4.359 4.460 0.001 0.000 0.277 112 C C 2.740 177.657 174.990 -0.122 0.000 1.262 112 C CA 0.837 59.802 59.018 -0.089 0.000 1.733 112 C CB -0.805 26.914 27.740 -0.035 0.000 2.010 112 C HN 0.448 nan 8.230 nan 0.000 0.483 113 V N 0.933 120.780 119.914 -0.110 0.000 2.343 113 V HA -0.213 3.908 4.120 0.001 0.000 0.247 113 V C 2.340 178.353 176.094 -0.136 0.000 1.051 113 V CA 1.803 64.057 62.300 -0.076 0.000 1.036 113 V CB -0.599 31.172 31.823 -0.086 0.000 0.654 113 V HN 0.552 nan 8.190 nan 0.000 0.451 114 L N 0.056 121.114 121.223 -0.276 0.000 2.046 114 L HA -0.181 4.160 4.340 0.001 0.000 0.208 114 L C 2.740 179.316 176.870 -0.491 0.000 1.077 114 L CA 1.671 56.310 54.840 -0.335 0.000 0.747 114 L CB -0.845 40.857 42.059 -0.595 0.000 0.896 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -1.122 121.203 122.820 -0.825 0.000 1.902 115 A HA -0.276 4.044 4.320 0.001 0.000 0.217 115 A C 2.226 179.774 177.584 -0.060 0.000 1.181 115 A CA 1.683 53.421 52.037 -0.497 0.000 0.623 115 A CB -0.960 17.877 19.000 -0.271 0.000 0.818 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 H N -2.373 116.602 119.070 -0.159 0.000 2.389 116 H HA -0.197 4.359 4.556 0.001 0.000 0.299 116 H C 2.126 177.382 175.328 -0.119 0.000 1.081 116 H CA 1.782 57.769 56.048 -0.102 0.000 1.345 116 H CB 0.004 29.709 29.762 -0.094 0.000 1.393 116 H HN 0.719 nan 8.280 nan 0.000 0.520 117 H N -0.878 118.026 119.070 -0.276 0.000 2.436 117 H HA -0.033 4.523 4.556 0.001 0.000 0.294 117 H C 1.238 176.245 175.328 -0.535 0.000 1.048 117 H CA 1.598 57.343 56.048 -0.505 0.000 1.353 117 H CB 0.031 29.411 29.762 -0.637 0.000 1.414 117 H HN 0.259 nan 8.280 nan 0.000 0.536 118 F N -0.613 119.287 119.950 -0.083 0.000 2.731 118 F HA 0.227 4.755 4.527 0.001 0.000 0.298 118 F C 1.971 177.771 175.800 -0.000 0.000 1.106 118 F CA 0.284 58.266 58.000 -0.031 0.000 1.329 118 F CB 0.363 39.423 39.000 0.099 0.000 1.100 118 F HN 0.416 nan 8.300 nan 0.000 0.592 119 G N 1.314 110.192 108.800 0.130 0.000 2.651 119 G HA2 -0.468 3.493 3.960 0.001 0.000 0.315 119 G HA3 -0.468 3.493 3.960 0.001 0.000 0.315 119 G C 1.090 176.097 174.900 0.178 0.000 1.258 119 G CA 0.881 46.051 45.100 0.117 0.000 1.002 119 G HN 0.242 nan 8.290 nan 0.000 0.551 120 K N 0.709 121.185 120.400 0.126 0.000 2.211 120 K HA 0.027 4.347 4.320 0.001 0.000 0.204 120 K C 2.407 179.087 176.600 0.134 0.000 1.047 120 K CA 1.588 57.944 56.287 0.116 0.000 0.935 120 K CB -0.136 32.408 32.500 0.074 0.000 0.728 120 K HN 0.491 nan 8.250 nan 0.000 0.452 121 E N -0.505 119.795 120.200 0.167 0.000 2.265 121 E HA -0.145 4.206 4.350 0.001 0.000 0.196 121 E C -0.167 176.536 176.600 0.172 0.000 0.996 121 E CA 0.521 57.015 56.400 0.156 0.000 0.832 121 E CB 0.030 29.847 29.700 0.194 0.000 0.756 121 E HN 0.197 nan 8.360 nan 0.000 0.491 122 F N 2.660 122.659 119.950 0.082 0.000 2.626 122 F HA 0.033 4.560 4.527 0.001 0.000 0.353 122 F C 0.593 176.428 175.800 0.059 0.000 1.230 122 F CA -0.352 57.685 58.000 0.061 0.000 1.298 122 F CB -0.317 38.742 39.000 0.098 0.000 1.670 122 F HN -0.241 nan 8.300 nan 0.000 0.633 123 T N 1.504 116.004 114.554 -0.090 0.000 2.748 123 T HA 0.168 4.518 4.350 0.001 0.000 0.304 123 T C -1.582 173.018 174.700 -0.166 0.000 1.041 123 T CA -1.284 60.770 62.100 -0.076 0.000 1.033 123 T CB 0.910 69.746 68.868 -0.053 0.000 0.995 123 T HN 0.170 nan 8.240 nan 0.000 0.536 124 P HA 0.007 nan 4.420 nan 0.000 0.215 124 P C -1.482 175.757 177.300 -0.102 0.000 1.153 124 P CA 1.143 64.201 63.100 -0.070 0.000 0.853 124 P CB -1.039 30.649 31.700 -0.019 0.000 0.788 125 P HA -0.078 nan 4.420 nan 0.000 0.217 125 P C 1.585 178.811 177.300 -0.123 0.000 1.151 125 P CA 0.964 64.014 63.100 -0.083 0.000 0.828 125 P CB -0.350 31.314 31.700 -0.060 0.000 0.788 126 V N -0.023 119.776 119.914 -0.191 0.000 2.358 126 V HA -0.259 3.862 4.120 0.001 0.000 0.246 126 V C 2.681 178.590 176.094 -0.309 0.000 1.047 126 V CA 1.835 64.002 62.300 -0.223 0.000 1.035 126 V CB -1.147 30.503 31.823 -0.289 0.000 0.658 126 V HN 0.195 nan 8.190 nan 0.000 0.452 127 Q N 0.042 119.503 119.800 -0.564 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 127 Q C 2.262 178.242 176.000 -0.033 0.000 0.978 127 Q CA 2.049 57.607 55.803 -0.408 0.000 0.844 127 Q CB -0.282 28.325 28.738 -0.218 0.000 0.898 127 Q HN 0.618 nan 8.270 nan 0.000 0.426 128 A N 0.863 123.653 122.820 -0.051 0.000 1.908 128 A HA -0.165 4.156 4.320 0.001 0.000 0.218 128 A C 2.293 179.875 177.584 -0.003 0.000 1.181 128 A CA 1.833 53.868 52.037 -0.004 0.000 0.627 128 A CB -1.007 17.982 19.000 -0.018 0.000 0.818 128 A HN 0.585 nan 8.150 nan 0.000 0.445 129 A N -1.526 121.268 122.820 -0.044 0.000 1.877 129 A HA -0.106 4.214 4.320 0.001 0.000 0.216 129 A C 2.089 179.601 177.584 -0.119 0.000 1.186 129 A CA 1.597 53.572 52.037 -0.104 0.000 0.620 129 A CB -0.848 18.055 19.000 -0.162 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.305 120.602 120.300 -0.006 0.000 2.333 130 Y HA -0.185 4.365 4.550 0.001 0.000 0.290 130 Y C 2.795 178.743 175.900 0.081 0.000 1.144 130 Y CA 1.625 59.766 58.100 0.068 0.000 1.228 130 Y CB -0.000 38.577 38.460 0.195 0.000 0.985 130 Y HN 0.343 nan 8.280 nan 0.000 0.542 131 Q N 0.359 120.277 119.800 0.196 0.000 2.119 131 Q HA -0.162 4.179 4.340 0.001 0.000 0.201 131 Q C 1.969 178.026 176.000 0.095 0.000 0.972 131 Q CA 1.229 57.122 55.803 0.151 0.000 0.847 131 Q CB -0.241 28.567 28.738 0.117 0.000 0.903 131 Q HN 0.515 nan 8.270 nan 0.000 0.433 132 K N 0.103 120.532 120.400 0.047 0.000 2.057 132 K HA -0.080 4.241 4.320 0.001 0.000 0.207 132 K C 2.214 178.823 176.600 0.015 0.000 1.049 132 K CA 1.191 57.490 56.287 0.019 0.000 0.931 132 K CB -0.063 32.428 32.500 -0.017 0.000 0.714 132 K HN -0.017 nan 8.250 nan 0.000 0.440 133 V N 1.484 121.397 119.914 -0.003 0.000 2.307 133 V HA -0.219 3.901 4.120 0.001 0.000 0.245 133 V C 2.405 178.554 176.094 0.091 0.000 1.045 133 V CA 1.922 64.224 62.300 0.002 0.000 1.024 133 V CB -0.535 31.250 31.823 -0.063 0.000 0.651 133 V HN 0.250 nan 8.190 nan 0.000 0.449 134 V N -0.842 119.175 119.914 0.171 0.000 2.626 134 V HA -0.062 4.059 4.120 0.001 0.000 0.252 134 V C 2.412 178.585 176.094 0.133 0.000 1.067 134 V CA 1.754 64.197 62.300 0.239 0.000 1.081 134 V CB -1.191 30.798 31.823 0.275 0.000 0.686 134 V HN 0.372 nan 8.190 nan 0.000 0.468 135 A N 1.420 124.297 122.820 0.095 0.000 1.898 135 A HA 0.126 4.446 4.320 0.001 0.000 0.216 135 A C 2.387 179.988 177.584 0.029 0.000 1.181 135 A CA 1.714 53.792 52.037 0.068 0.000 0.620 135 A CB -1.435 17.603 19.000 0.063 0.000 0.819 135 A HN 0.673 nan 8.150 nan 0.000 0.442 136 G N -0.427 108.379 108.800 0.010 0.000 2.421 136 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 136 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 136 G C 1.512 176.335 174.900 -0.129 0.000 1.171 136 G CA 1.310 46.394 45.100 -0.026 0.000 0.775 136 G HN 0.306 nan 8.290 nan 0.000 0.543 137 V N 1.488 121.277 119.914 -0.209 0.000 2.358 137 V HA -0.101 4.020 4.120 0.001 0.000 0.246 137 V C 3.325 179.095 176.094 -0.541 0.000 1.047 137 V CA 1.984 63.935 62.300 -0.580 0.000 1.035 137 V CB -0.816 30.645 31.823 -0.602 0.000 0.658 137 V HN 0.479 nan 8.190 nan 0.000 0.452 138 A N 0.304 123.000 122.820 -0.207 0.000 1.902 138 A HA -0.286 4.035 4.320 0.001 0.000 0.217 138 A C 2.219 179.822 177.584 0.031 0.000 1.181 138 A CA 2.105 54.120 52.037 -0.036 0.000 0.623 138 A CB -0.833 18.247 19.000 0.132 0.000 0.818 138 A HN 0.608 nan 8.150 nan 0.000 0.443 139 N N 0.385 119.102 118.700 0.028 0.000 2.166 139 N HA -0.133 4.608 4.740 0.001 0.000 0.186 139 N C 1.879 177.421 175.510 0.054 0.000 1.019 139 N CA 1.480 54.603 53.050 0.121 0.000 0.856 139 N CB -0.211 38.350 38.487 0.124 0.000 0.993 139 N HN 0.376 nan 8.380 nan 0.000 0.426 140 A N 1.554 124.311 122.820 -0.105 0.000 1.898 140 A HA -0.005 4.316 4.320 0.001 0.000 0.216 140 A C 2.388 179.864 177.584 -0.180 0.000 1.181 140 A CA 0.511 52.472 52.037 -0.126 0.000 0.620 140 A CB -0.642 18.239 19.000 -0.197 0.000 0.819 140 A HN 0.334 nan 8.150 nan 0.000 0.442 141 L N -0.881 120.099 121.223 -0.405 0.000 2.191 141 L HA -0.152 4.189 4.340 0.001 0.000 0.212 141 L C 2.643 179.400 176.870 -0.188 0.000 1.103 141 L CA 1.078 55.626 54.840 -0.488 0.000 0.769 141 L CB -0.319 41.057 42.059 -1.139 0.000 0.908 141 L HN 0.469 nan 8.230 nan 0.000 0.438 142 A N -2.005 120.845 122.820 0.050 0.000 2.251 142 A HA -0.156 4.164 4.320 0.001 0.000 0.209 142 A C 1.727 179.077 177.584 -0.390 0.000 1.187 142 A CA 0.338 52.472 52.037 0.162 0.000 0.823 142 A CB -0.636 18.581 19.000 0.361 0.000 0.846 142 A HN 0.483 nan 8.150 nan 0.000 0.486 143 H N 1.027 119.858 119.070 -0.399 0.000 2.357 143 H HA -0.141 4.416 4.556 0.001 0.000 0.296 143 H C 1.598 176.736 175.328 -0.316 0.000 1.108 143 H CA 2.177 57.975 56.048 -0.418 0.000 1.273 143 H CB 0.170 29.841 29.762 -0.151 0.000 1.367 143 H HN 0.227 nan 8.280 nan 0.000 0.498 144 K N -0.074 120.197 120.400 -0.215 0.000 2.519 144 K HA -0.138 4.183 4.320 0.001 0.000 0.196 144 K C 0.858 177.329 176.600 -0.216 0.000 1.041 144 K CA 0.793 56.954 56.287 -0.211 0.000 0.954 144 K CB -0.065 32.304 32.500 -0.218 0.000 0.774 144 K HN 0.528 nan 8.250 nan 0.000 0.480 145 Y N -0.441 119.774 120.300 -0.143 0.000 2.478 145 Y HA 0.103 4.654 4.550 0.001 0.000 0.261 145 Y C 1.034 176.997 175.900 0.105 0.000 1.127 145 Y CA -0.295 57.807 58.100 0.003 0.000 1.288 145 Y CB 0.015 38.520 38.460 0.075 0.000 1.084 145 Y HN 0.138 nan 8.280 nan 0.000 0.530 146 H N 0.000 119.073 119.070 0.006 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 146 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496