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 2yrs_1_D DATA FIRST_RESID 2 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK QFTPPVQAAY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.093 176.094 -0.002 0.000 1.182 2 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 2 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 3 H N 5.593 124.638 119.070 -0.042 0.000 3.513 3 H HA 0.366 5.322 4.556 0.667 0.000 0.253 3 H C -0.294 175.007 175.328 -0.045 0.000 1.514 3 H CA -0.134 55.890 56.048 -0.040 0.000 1.565 3 H CB 0.078 29.822 29.762 -0.030 0.000 1.776 3 H HN 0.284 nan 8.280 nan 0.000 0.562 4 L N 3.524 124.770 121.223 0.039 0.000 2.298 4 L HA 0.184 4.924 4.340 0.667 0.000 0.284 4 L C 0.812 177.676 176.870 -0.009 0.000 1.013 4 L CA -0.857 53.978 54.840 -0.009 0.000 0.824 4 L CB 1.462 43.487 42.059 -0.056 0.000 1.221 4 L HN 0.644 nan 8.230 nan 0.000 0.418 5 T N 0.397 114.946 114.554 -0.007 0.000 2.788 5 T HA 0.079 4.829 4.350 0.667 0.000 0.333 5 T C -1.892 172.792 174.700 -0.026 0.000 1.090 5 T CA -0.878 61.213 62.100 -0.015 0.000 1.094 5 T CB 0.425 69.285 68.868 -0.014 0.000 0.999 5 T HN 0.409 nan 8.240 nan 0.000 0.549 6 P HA 0.224 nan 4.420 nan 0.000 0.255 6 P C 0.590 177.875 177.300 -0.026 0.000 1.248 6 P CA 0.102 63.185 63.100 -0.029 0.000 0.807 6 P CB 0.143 31.827 31.700 -0.025 0.000 1.150 7 E N 0.551 120.737 120.200 -0.024 0.000 2.051 7 E HA -0.115 4.636 4.350 0.667 0.000 0.189 7 E C 1.874 178.456 176.600 -0.031 0.000 0.979 7 E CA 1.068 57.455 56.400 -0.022 0.000 0.803 7 E CB -0.609 29.080 29.700 -0.018 0.000 0.761 7 E HN 0.347 nan 8.360 nan 0.000 0.451 8 E N 0.960 121.138 120.200 -0.038 0.000 2.058 8 E HA -0.231 4.519 4.350 0.667 0.000 0.194 8 E C 2.030 178.582 176.600 -0.081 0.000 0.997 8 E CA 1.105 57.470 56.400 -0.058 0.000 0.801 8 E CB -0.097 29.570 29.700 -0.056 0.000 0.746 8 E HN 0.075 nan 8.360 nan 0.000 0.450 9 K N 0.792 121.149 120.400 -0.071 0.000 2.001 9 K HA -0.213 4.507 4.320 0.667 0.000 0.214 9 K C 2.423 178.987 176.600 -0.061 0.000 1.050 9 K CA 1.794 58.035 56.287 -0.077 0.000 0.934 9 K CB -0.262 32.203 32.500 -0.059 0.000 0.718 9 K HN 0.027 nan 8.250 nan 0.000 0.443 10 S N -0.300 115.378 115.700 -0.038 0.000 2.399 10 S HA -0.137 4.733 4.470 0.667 0.000 0.231 10 S C 1.944 176.540 174.600 -0.007 0.000 1.022 10 S CA 1.289 59.479 58.200 -0.017 0.000 0.983 10 S CB -0.257 62.936 63.200 -0.011 0.000 0.803 10 S HN 0.423 nan 8.310 nan 0.000 0.480 11 A N 0.757 123.564 122.820 -0.021 0.000 1.898 11 A HA 0.167 4.887 4.320 0.667 0.000 0.214 11 A C 2.382 179.983 177.584 0.027 0.000 1.183 11 A CA 1.264 53.301 52.037 -0.000 0.000 0.622 11 A CB -1.009 17.984 19.000 -0.013 0.000 0.824 11 A HN 0.442 nan 8.150 nan 0.000 0.444 12 V N -0.058 119.812 119.914 -0.073 0.000 2.287 12 V HA -0.268 4.252 4.120 0.667 0.000 0.248 12 V C 2.799 178.940 176.094 0.079 0.000 1.053 12 V CA 2.654 64.843 62.300 -0.185 0.000 1.027 12 V CB -1.089 30.482 31.823 -0.421 0.000 0.646 12 V HN 0.616 nan 8.190 nan 0.000 0.447 13 T N 0.072 114.654 114.554 0.046 0.000 2.674 13 T HA -0.166 4.584 4.350 0.667 0.000 0.265 13 T C 2.051 176.841 174.700 0.150 0.000 1.039 13 T CA 1.672 63.838 62.100 0.110 0.000 1.150 13 T CB -0.520 68.374 68.868 0.043 0.000 0.864 13 T HN 0.582 nan 8.240 nan 0.000 0.427 14 A N 1.559 124.435 122.820 0.094 0.000 1.917 14 A HA -0.070 4.650 4.320 0.667 0.000 0.219 14 A C 2.300 179.929 177.584 0.075 0.000 1.182 14 A CA 1.264 53.346 52.037 0.075 0.000 0.633 14 A CB -0.839 18.185 19.000 0.039 0.000 0.819 14 A HN 0.410 nan 8.150 nan 0.000 0.448 15 L N -1.439 119.844 121.223 0.099 0.000 2.072 15 L HA -0.104 4.636 4.340 0.667 0.000 0.205 15 L C 2.316 179.235 176.870 0.083 0.000 1.079 15 L CA 1.679 56.502 54.840 -0.029 0.000 0.752 15 L CB -0.932 41.166 42.059 0.064 0.000 0.906 15 L HN 0.797 nan 8.230 nan 0.000 0.436 16 W N 1.029 122.416 121.300 0.146 0.000 2.374 16 W HA -0.163 4.903 4.660 0.676 0.000 0.288 16 W C 1.851 178.467 176.519 0.161 0.000 1.218 16 W CA 1.314 58.787 57.345 0.214 0.000 1.245 16 W CB -0.248 29.366 29.460 0.256 0.000 1.126 16 W HN 0.299 nan 8.180 nan 0.000 0.545 17 G N 0.736 109.651 108.800 0.192 0.000 2.448 17 G HA2 -0.284 4.076 3.960 0.667 0.000 0.219 17 G HA3 -0.284 4.076 3.960 0.667 0.000 0.219 17 G C 1.391 176.318 174.900 0.044 0.000 1.127 17 G CA 0.665 45.828 45.100 0.105 0.000 0.766 17 G HN 0.265 nan 8.290 nan 0.000 0.552 18 K N -0.298 120.144 120.400 0.069 0.000 2.417 18 K HA 0.287 5.007 4.320 0.667 0.000 0.196 18 K C -0.169 176.566 176.600 0.225 0.000 1.023 18 K CA -0.329 56.059 56.287 0.169 0.000 1.122 18 K CB 1.147 33.812 32.500 0.275 0.000 0.850 18 K HN 0.099 nan 8.250 nan 0.000 0.521 19 V N 2.526 122.436 119.914 -0.006 0.000 2.432 19 V HA 0.047 4.567 4.120 0.667 0.000 0.275 19 V C 0.007 175.938 176.094 -0.271 0.000 1.043 19 V CA -0.893 61.292 62.300 -0.190 0.000 0.925 19 V CB 1.114 32.500 31.823 -0.728 0.000 0.985 19 V HN 0.243 nan 8.190 nan 0.000 0.466 20 N N 5.078 123.622 118.700 -0.259 0.000 2.498 20 N HA 0.037 5.177 4.740 0.667 0.000 0.277 20 N C 0.919 176.281 175.510 -0.245 0.000 1.208 20 N CA 0.219 53.141 53.050 -0.213 0.000 1.029 20 N CB 0.981 39.353 38.487 -0.192 0.000 1.403 20 N HN 0.429 nan 8.380 nan 0.000 0.500 21 V N 2.520 122.311 119.914 -0.205 0.000 2.380 21 V HA -0.266 4.254 4.120 0.667 0.000 0.251 21 V C 1.553 177.598 176.094 -0.082 0.000 1.063 21 V CA 1.691 63.907 62.300 -0.138 0.000 1.055 21 V CB -0.368 31.460 31.823 0.008 0.000 0.657 21 V HN 0.552 nan 8.190 nan 0.000 0.455 22 D N -0.206 120.152 120.400 -0.070 0.000 2.120 22 D HA -0.221 4.819 4.640 0.667 0.000 0.191 22 D C 2.229 178.479 176.300 -0.084 0.000 0.994 22 D CA 1.878 55.846 54.000 -0.053 0.000 0.838 22 D CB -0.357 40.417 40.800 -0.042 0.000 0.976 22 D HN 0.602 nan 8.370 nan 0.000 0.447 23 E N 0.576 120.703 120.200 -0.122 0.000 2.077 23 E HA -0.137 4.613 4.350 0.667 0.000 0.193 23 E C 2.154 178.647 176.600 -0.180 0.000 0.989 23 E CA 0.818 57.133 56.400 -0.142 0.000 0.800 23 E CB 0.048 29.653 29.700 -0.158 0.000 0.746 23 E HN 0.027 nan 8.360 nan 0.000 0.452 24 V N 1.091 120.854 119.914 -0.253 0.000 2.407 24 V HA -0.209 4.311 4.120 0.667 0.000 0.248 24 V C 2.469 178.474 176.094 -0.149 0.000 1.055 24 V CA 1.881 64.025 62.300 -0.261 0.000 1.049 24 V CB -0.990 30.618 31.823 -0.359 0.000 0.662 24 V HN 0.509 nan 8.190 nan 0.000 0.455 25 G N 0.204 108.943 108.800 -0.102 0.000 2.480 25 G HA2 -0.207 4.153 3.960 0.667 0.000 0.216 25 G HA3 -0.207 4.153 3.960 0.667 0.000 0.216 25 G C 1.661 176.527 174.900 -0.056 0.000 1.200 25 G CA 1.018 46.085 45.100 -0.054 0.000 0.782 25 G HN 0.577 nan 8.290 nan 0.000 0.554 26 G N 0.245 109.012 108.800 -0.055 0.000 2.440 26 G HA2 -0.172 4.188 3.960 0.667 0.000 0.218 26 G HA3 -0.172 4.188 3.960 0.667 0.000 0.218 26 G C 1.641 176.507 174.900 -0.057 0.000 1.154 26 G CA 1.179 46.251 45.100 -0.046 0.000 0.767 26 G HN 0.406 nan 8.290 nan 0.000 0.552 27 E N 0.667 120.822 120.200 -0.074 0.000 2.049 27 E HA -0.177 4.573 4.350 0.667 0.000 0.198 27 E C 3.007 179.564 176.600 -0.071 0.000 1.007 27 E CA 1.238 57.594 56.400 -0.073 0.000 0.809 27 E CB -0.416 29.232 29.700 -0.088 0.000 0.749 27 E HN 0.347 nan 8.360 nan 0.000 0.450 28 A N 1.135 123.908 122.820 -0.078 0.000 1.858 28 A HA -0.187 4.533 4.320 0.667 0.000 0.216 28 A C 2.241 179.796 177.584 -0.049 0.000 1.190 28 A CA 1.437 53.433 52.037 -0.069 0.000 0.617 28 A CB -0.723 18.227 19.000 -0.083 0.000 0.827 28 A HN 0.247 nan 8.150 nan 0.000 0.443 29 L N -0.021 121.172 121.223 -0.049 0.000 2.056 29 L HA 0.007 4.747 4.340 0.667 0.000 0.207 29 L C 2.430 179.256 176.870 -0.073 0.000 1.078 29 L CA 2.274 57.084 54.840 -0.050 0.000 0.749 29 L CB -1.020 41.008 42.059 -0.053 0.000 0.901 29 L HN 0.320 nan 8.230 nan 0.000 0.433 30 G N -1.023 107.736 108.800 -0.068 0.000 2.402 30 G HA2 -0.235 4.125 3.960 0.667 0.000 0.216 30 G HA3 -0.235 4.125 3.960 0.667 0.000 0.216 30 G C 1.761 176.618 174.900 -0.072 0.000 1.162 30 G CA 0.635 45.694 45.100 -0.069 0.000 0.777 30 G HN 0.358 nan 8.290 nan 0.000 0.539 31 R N -0.570 119.887 120.500 -0.071 0.000 2.115 31 R HA 0.033 4.773 4.340 0.667 0.000 0.230 31 R C 2.455 178.706 176.300 -0.082 0.000 1.111 31 R CA 0.880 56.927 56.100 -0.088 0.000 0.976 31 R CB -0.455 29.793 30.300 -0.088 0.000 0.870 31 R HN 0.368 nan 8.270 nan 0.000 0.445 32 L N 0.664 121.867 121.223 -0.034 0.000 2.042 32 L HA -0.179 4.561 4.340 0.667 0.000 0.210 32 L C 1.680 178.533 176.870 -0.028 0.000 1.076 32 L CA 1.777 56.632 54.840 0.026 0.000 0.749 32 L CB -0.217 41.866 42.059 0.041 0.000 0.893 32 L HN 0.086 nan 8.230 nan 0.000 0.432 33 L N -1.838 119.346 121.223 -0.063 0.000 2.307 33 L HA 0.037 4.777 4.340 0.667 0.000 0.211 33 L C 2.243 179.057 176.870 -0.094 0.000 1.099 33 L CA 0.863 55.663 54.840 -0.068 0.000 0.816 33 L CB -0.492 41.523 42.059 -0.073 0.000 0.952 33 L HN 0.068 nan 8.230 nan 0.000 0.455 34 V N -1.771 118.075 119.914 -0.112 0.000 2.446 34 V HA -0.113 4.407 4.120 0.667 0.000 0.244 34 V C 2.236 178.209 176.094 -0.203 0.000 1.039 34 V CA 0.996 63.221 62.300 -0.124 0.000 1.045 34 V CB 0.199 31.957 31.823 -0.108 0.000 0.681 34 V HN 0.166 nan 8.190 nan 0.000 0.459 35 V N -1.511 118.213 119.914 -0.318 0.000 2.407 35 V HA -0.062 4.458 4.120 0.667 0.000 0.245 35 V C 0.710 176.331 176.094 -0.789 0.000 1.041 35 V CA 1.202 63.158 62.300 -0.572 0.000 1.040 35 V CB -0.440 30.939 31.823 -0.740 0.000 0.671 35 V HN 0.591 nan 8.190 nan 0.000 0.455 36 Y N -0.377 119.671 120.300 -0.422 0.000 2.837 36 Y HA 0.411 5.363 4.550 0.669 0.000 0.356 36 Y C -1.932 173.450 175.900 -0.863 0.000 1.035 36 Y CA -2.981 54.514 58.100 -1.008 0.000 1.165 36 Y CB 0.383 38.130 38.460 -1.188 0.000 1.147 36 Y HN 0.180 nan 8.280 nan 0.000 0.628 37 P HA -0.189 nan 4.420 nan 0.000 0.220 37 P C 1.194 178.529 177.300 0.058 0.000 1.144 37 P CA 1.567 64.635 63.100 -0.054 0.000 0.800 37 P CB -0.106 31.635 31.700 0.069 0.000 0.772 38 W N 0.051 121.403 121.300 0.087 0.000 2.468 38 W HA -0.098 4.961 4.660 0.664 0.000 0.262 38 W C 1.522 178.065 176.519 0.038 0.000 1.241 38 W CA 1.366 58.735 57.345 0.040 0.000 1.232 38 W CB -2.427 27.050 29.460 0.030 0.000 1.124 38 W HN -0.044 nan 8.180 nan 0.000 0.597 39 T N -1.866 112.662 114.554 -0.043 0.000 3.055 39 T HA -0.102 4.648 4.350 0.667 0.000 0.265 39 T C 1.542 176.405 174.700 0.271 0.000 1.111 39 T CA 1.192 63.377 62.100 0.141 0.000 1.118 39 T CB -0.525 68.388 68.868 0.076 0.000 0.909 39 T HN 0.414 nan 8.240 nan 0.000 0.501 40 Q N 1.453 121.350 119.800 0.161 0.000 2.197 40 Q HA -0.208 4.532 4.340 0.667 0.000 0.207 40 Q C 2.473 178.508 176.000 0.058 0.000 0.984 40 Q CA 1.722 57.633 55.803 0.181 0.000 0.869 40 Q CB -0.489 28.304 28.738 0.092 0.000 0.906 40 Q HN 0.774 nan 8.270 nan 0.000 0.426 41 R N 0.016 120.439 120.500 -0.130 0.000 2.276 41 R HA -0.174 4.566 4.340 0.667 0.000 0.243 41 R C 0.774 176.746 176.300 -0.547 0.000 1.161 41 R CA 1.541 57.423 56.100 -0.363 0.000 1.007 41 R CB -0.397 29.595 30.300 -0.513 0.000 0.867 41 R HN 0.206 nan 8.270 nan 0.000 0.472 42 F N -0.837 118.952 119.950 -0.268 0.000 2.693 42 F HA 0.298 5.229 4.527 0.674 0.000 0.303 42 F C 0.237 175.485 175.800 -0.919 0.000 1.097 42 F CA -0.274 57.349 58.000 -0.628 0.000 1.330 42 F CB 0.518 38.956 39.000 -0.938 0.000 1.067 42 F HN -0.103 nan 8.300 nan 0.000 0.565 43 F N -0.960 118.894 119.950 -0.160 0.000 2.837 43 F HA 0.225 5.151 4.527 0.665 0.000 0.328 43 F C 1.472 177.164 175.800 -0.181 0.000 1.173 43 F CA -0.859 56.882 58.000 -0.432 0.000 1.160 43 F CB -0.440 38.201 39.000 -0.597 0.000 1.115 43 F HN -0.113 nan 8.300 nan 0.000 0.512 44 E N 0.484 120.700 120.200 0.027 0.000 2.086 44 E HA -0.270 4.480 4.350 0.667 0.000 0.200 44 E C 2.147 178.831 176.600 0.140 0.000 1.012 44 E CA 1.952 58.392 56.400 0.066 0.000 0.812 44 E CB -0.113 29.600 29.700 0.021 0.000 0.743 44 E HN 0.319 nan 8.360 nan 0.000 0.453 45 S N -0.172 115.630 115.700 0.170 0.000 2.595 45 S HA -0.075 4.795 4.470 0.667 0.000 0.235 45 S C 1.094 175.966 174.600 0.454 0.000 0.974 45 S CA 0.349 58.702 58.200 0.255 0.000 0.942 45 S CB -0.186 63.151 63.200 0.229 0.000 0.766 45 S HN 0.114 nan 8.310 nan 0.000 0.536 46 F N 1.819 121.838 119.950 0.114 0.000 2.727 46 F HA 0.453 5.379 4.527 0.665 0.000 0.302 46 F C 1.846 177.681 175.800 0.058 0.000 1.097 46 F CA -0.531 57.525 58.000 0.094 0.000 1.330 46 F CB -0.124 38.945 39.000 0.114 0.000 1.084 46 F HN 0.473 nan 8.300 nan 0.000 0.578 47 G N 0.328 109.267 108.800 0.232 0.000 2.488 47 G HA2 -0.269 4.091 3.960 0.667 0.000 0.237 47 G HA3 -0.269 4.091 3.960 0.667 0.000 0.237 47 G C -0.694 174.275 174.900 0.116 0.000 1.209 47 G CA -0.325 44.854 45.100 0.131 0.000 0.929 47 G HN 0.174 nan 8.290 nan 0.000 0.578 48 D N 1.069 121.517 120.400 0.080 0.000 2.358 48 D HA 0.478 5.518 4.640 0.667 0.000 0.258 48 D C 1.104 177.443 176.300 0.063 0.000 1.223 48 D CA 0.232 54.268 54.000 0.060 0.000 0.886 48 D CB 0.162 40.985 40.800 0.039 0.000 1.120 48 D HN 0.509 nan 8.370 nan 0.000 0.482 49 L N 2.843 124.101 121.223 0.059 0.000 3.358 49 L HA 0.115 4.855 4.340 0.667 0.000 0.301 49 L C 1.523 178.411 176.870 0.029 0.000 1.276 49 L CA -0.184 54.684 54.840 0.046 0.000 1.028 49 L CB 0.312 42.407 42.059 0.061 0.000 1.421 49 L HN 0.345 nan 8.230 nan 0.000 0.604 50 S N -1.736 113.980 115.700 0.026 0.000 2.528 50 S HA 0.049 4.919 4.470 0.667 0.000 0.219 50 S C 0.936 175.542 174.600 0.010 0.000 0.985 50 S CA 0.473 58.685 58.200 0.019 0.000 0.914 50 S CB -0.173 63.038 63.200 0.020 0.000 0.776 50 S HN 0.447 nan 8.310 nan 0.000 0.526 51 T N -2.640 111.918 114.554 0.005 0.000 2.901 51 T HA 0.607 5.357 4.350 0.667 0.000 0.293 51 T C -2.645 172.048 174.700 -0.011 0.000 1.084 51 T CA -1.830 60.268 62.100 -0.004 0.000 1.008 51 T CB 1.504 70.370 68.868 -0.003 0.000 1.170 51 T HN -0.239 nan 8.240 nan 0.000 0.509 52 P HA -0.097 nan 4.420 nan 0.000 0.213 52 P C 1.078 178.363 177.300 -0.025 0.000 1.170 52 P CA 1.273 64.354 63.100 -0.031 0.000 0.902 52 P CB 0.005 31.683 31.700 -0.037 0.000 0.789 53 D N -0.775 119.614 120.400 -0.019 0.000 2.117 53 D HA -0.143 4.897 4.640 0.667 0.000 0.197 53 D C 1.974 178.268 176.300 -0.010 0.000 0.987 53 D CA 1.631 55.622 54.000 -0.015 0.000 0.829 53 D CB -0.753 40.040 40.800 -0.013 0.000 0.961 53 D HN 0.089 nan 8.370 nan 0.000 0.460 54 A N 0.948 123.765 122.820 -0.005 0.000 1.877 54 A HA -0.149 4.571 4.320 0.667 0.000 0.216 54 A C 2.606 180.193 177.584 0.005 0.000 1.186 54 A CA 1.458 53.496 52.037 0.003 0.000 0.620 54 A CB -0.795 18.211 19.000 0.010 0.000 0.822 54 A HN 0.152 nan 8.150 nan 0.000 0.443 55 V N -0.120 119.794 119.914 -0.001 0.000 2.307 55 V HA -0.272 4.248 4.120 0.667 0.000 0.245 55 V C 2.660 178.747 176.094 -0.013 0.000 1.045 55 V CA 1.965 64.262 62.300 -0.004 0.000 1.024 55 V CB -0.739 31.071 31.823 -0.022 0.000 0.651 55 V HN 0.483 nan 8.190 nan 0.000 0.449 56 M N 0.769 120.356 119.600 -0.021 0.000 2.159 56 M HA -0.028 4.852 4.480 0.667 0.000 0.263 56 M C 2.107 178.395 176.300 -0.020 0.000 1.063 56 M CA 1.932 57.217 55.300 -0.026 0.000 1.110 56 M CB -1.675 30.907 32.600 -0.030 0.000 1.374 56 M HN 0.438 nan 8.290 nan 0.000 0.411 57 G N 0.060 108.851 108.800 -0.014 0.000 3.042 57 G HA2 -0.075 4.285 3.960 0.667 0.000 0.212 57 G HA3 -0.075 4.285 3.960 0.667 0.000 0.212 57 G C 0.538 175.431 174.900 -0.011 0.000 1.166 57 G CA -0.255 44.837 45.100 -0.014 0.000 0.767 57 G HN 0.404 nan 8.290 nan 0.000 0.546 58 N N 1.247 119.945 118.700 -0.004 0.000 2.416 58 N HA 0.131 5.271 4.740 0.667 0.000 0.265 58 N C -1.541 173.958 175.510 -0.018 0.000 1.195 58 N CA -1.548 51.504 53.050 0.002 0.000 0.943 58 N CB 1.906 40.414 38.487 0.034 0.000 1.115 58 N HN -0.116 nan 8.380 nan 0.000 0.481 59 P HA -0.130 nan 4.420 nan 0.000 0.216 59 P C 0.674 177.913 177.300 -0.102 0.000 1.150 59 P CA 1.637 64.702 63.100 -0.058 0.000 0.843 59 P CB 0.316 31.981 31.700 -0.058 0.000 0.787 60 K N -1.063 119.228 120.400 -0.181 0.000 2.365 60 K HA -0.013 4.707 4.320 0.667 0.000 0.199 60 K C 1.792 178.236 176.600 -0.260 0.000 1.045 60 K CA 0.592 56.622 56.287 -0.428 0.000 0.962 60 K CB -0.359 31.604 32.500 -0.895 0.000 0.759 60 K HN 0.030 nan 8.250 nan 0.000 0.469 61 V N 1.982 121.897 119.914 0.001 0.000 2.346 61 V HA -0.212 4.308 4.120 0.667 0.000 0.244 61 V C 1.887 178.015 176.094 0.057 0.000 1.037 61 V CA 1.526 63.894 62.300 0.113 0.000 1.029 61 V CB -0.247 31.611 31.823 0.058 0.000 0.663 61 V HN 0.286 nan 8.190 nan 0.000 0.454 62 K N 1.172 121.576 120.400 0.007 0.000 2.063 62 K HA -0.175 4.545 4.320 0.667 0.000 0.208 62 K C 2.203 178.809 176.600 0.010 0.000 1.048 62 K CA 1.752 58.036 56.287 -0.005 0.000 0.928 62 K CB -0.502 31.986 32.500 -0.021 0.000 0.713 62 K HN 0.455 nan 8.250 nan 0.000 0.442 63 A N 1.388 124.213 122.820 0.008 0.000 1.898 63 A HA -0.163 4.557 4.320 0.667 0.000 0.214 63 A C 2.040 179.690 177.584 0.110 0.000 1.183 63 A CA 1.461 53.511 52.037 0.023 0.000 0.622 63 A CB -0.638 18.346 19.000 -0.027 0.000 0.824 63 A HN 0.362 nan 8.150 nan 0.000 0.444 64 H N -0.106 118.998 119.070 0.057 0.000 2.389 64 H HA 0.021 4.975 4.556 0.665 0.000 0.299 64 H C 2.144 177.558 175.328 0.142 0.000 1.081 64 H CA 1.499 57.654 56.048 0.179 0.000 1.345 64 H CB -0.551 29.462 29.762 0.419 0.000 1.393 64 H HN 0.332 nan 8.280 nan 0.000 0.520 65 G N 0.572 109.386 108.800 0.022 0.000 2.446 65 G HA2 -0.354 4.006 3.960 0.667 0.000 0.217 65 G HA3 -0.354 4.006 3.960 0.667 0.000 0.217 65 G C 1.711 176.595 174.900 -0.027 0.000 1.168 65 G CA 0.940 46.015 45.100 -0.042 0.000 0.771 65 G HN 0.520 nan 8.290 nan 0.000 0.551 66 K N 0.662 121.062 120.400 0.001 0.000 2.152 66 K HA -0.112 4.608 4.320 0.667 0.000 0.206 66 K C 2.318 178.942 176.600 0.040 0.000 1.048 66 K CA 1.736 58.035 56.287 0.021 0.000 0.933 66 K CB -0.186 32.325 32.500 0.018 0.000 0.721 66 K HN 0.316 nan 8.250 nan 0.000 0.447 67 K N 0.371 120.785 120.400 0.023 0.000 2.031 67 K HA -0.058 4.662 4.320 0.667 0.000 0.205 67 K C 1.859 178.474 176.600 0.025 0.000 1.049 67 K CA 1.189 57.501 56.287 0.041 0.000 0.939 67 K CB -0.000 32.551 32.500 0.086 0.000 0.717 67 K HN 0.020 nan 8.250 nan 0.000 0.438 68 V N 1.439 121.301 119.914 -0.087 0.000 2.255 68 V HA -0.268 4.252 4.120 0.667 0.000 0.247 68 V C 2.314 178.488 176.094 0.133 0.000 1.051 68 V CA 1.510 63.803 62.300 -0.013 0.000 1.018 68 V CB -0.453 31.311 31.823 -0.097 0.000 0.641 68 V HN 0.389 nan 8.190 nan 0.000 0.445 69 L N 0.568 121.867 121.223 0.127 0.000 2.191 69 L HA -0.115 4.625 4.340 0.667 0.000 0.212 69 L C 2.537 179.616 176.870 0.349 0.000 1.103 69 L CA 2.260 57.255 54.840 0.258 0.000 0.769 69 L CB -1.851 40.322 42.059 0.188 0.000 0.908 69 L HN 0.495 nan 8.230 nan 0.000 0.438 70 G N -0.817 108.116 108.800 0.222 0.000 2.402 70 G HA2 -0.191 4.169 3.960 0.667 0.000 0.216 70 G HA3 -0.191 4.169 3.960 0.667 0.000 0.216 70 G C 1.696 176.710 174.900 0.190 0.000 1.162 70 G CA 0.802 46.023 45.100 0.201 0.000 0.777 70 G HN 0.488 nan 8.290 nan 0.000 0.539 71 A N 0.016 122.947 122.820 0.186 0.000 1.970 71 A HA 0.242 4.962 4.320 0.667 0.000 0.216 71 A C 2.093 179.811 177.584 0.223 0.000 1.170 71 A CA 1.127 53.252 52.037 0.147 0.000 0.645 71 A CB -0.421 18.685 19.000 0.177 0.000 0.816 71 A HN 0.342 nan 8.150 nan 0.000 0.447 72 F N 0.746 120.801 119.950 0.174 0.000 2.102 72 F HA -0.146 4.785 4.527 0.672 0.000 0.298 72 F C 2.677 178.471 175.800 -0.011 0.000 1.105 72 F CA 1.781 59.864 58.000 0.139 0.000 1.239 72 F CB -0.414 38.636 39.000 0.084 0.000 0.991 72 F HN 0.225 nan 8.300 nan 0.000 0.474 73 S N 0.075 115.954 115.700 0.300 0.000 2.365 73 S HA -0.238 4.632 4.470 0.667 0.000 0.225 73 S C 1.791 176.382 174.600 -0.014 0.000 1.039 73 S CA 1.907 60.217 58.200 0.183 0.000 1.033 73 S CB -0.616 62.912 63.200 0.547 0.000 0.887 73 S HN 0.491 nan 8.310 nan 0.000 0.447 74 D N 0.577 120.968 120.400 -0.015 0.000 2.144 74 D HA -0.043 4.997 4.640 0.667 0.000 0.199 74 D C 2.073 178.243 176.300 -0.217 0.000 0.984 74 D CA 1.182 55.113 54.000 -0.115 0.000 0.834 74 D CB -1.034 39.659 40.800 -0.179 0.000 0.955 74 D HN 0.545 nan 8.370 nan 0.000 0.465 75 G N 0.602 109.230 108.800 -0.287 0.000 2.462 75 G HA2 -0.217 4.143 3.960 0.667 0.000 0.220 75 G HA3 -0.217 4.143 3.960 0.667 0.000 0.220 75 G C 1.519 176.300 174.900 -0.199 0.000 1.121 75 G CA 0.294 45.245 45.100 -0.248 0.000 0.758 75 G HN 0.182 nan 8.290 nan 0.000 0.559 76 L N 0.857 121.900 121.223 -0.301 0.000 2.217 76 L HA 0.223 4.963 4.340 0.667 0.000 0.211 76 L C 2.965 179.752 176.870 -0.138 0.000 1.107 76 L CA 1.205 55.861 54.840 -0.307 0.000 0.783 76 L CB -0.555 41.222 42.059 -0.469 0.000 0.919 76 L HN 0.263 nan 8.230 nan 0.000 0.442 77 A N -2.344 120.458 122.820 -0.029 0.000 2.235 77 A HA -0.058 4.662 4.320 0.667 0.000 0.208 77 A C 0.723 178.286 177.584 -0.036 0.000 1.172 77 A CA 0.662 52.717 52.037 0.031 0.000 0.786 77 A CB -0.696 18.391 19.000 0.144 0.000 0.804 77 A HN 0.510 nan 8.150 nan 0.000 0.479 78 H N -1.707 117.280 119.070 -0.139 0.000 2.750 78 H HA 0.283 5.237 4.556 0.664 0.000 0.239 78 H C 0.750 176.012 175.328 -0.110 0.000 1.210 78 H CA -0.507 55.467 56.048 -0.124 0.000 0.936 78 H CB 0.436 30.103 29.762 -0.157 0.000 2.074 78 H HN 0.179 nan 8.280 nan 0.000 0.622 79 L N 0.506 121.697 121.223 -0.053 0.000 2.131 79 L HA -0.131 4.609 4.340 0.667 0.000 0.210 79 L C 1.625 178.464 176.870 -0.052 0.000 1.092 79 L CA 1.511 56.308 54.840 -0.070 0.000 0.759 79 L CB -0.391 41.605 42.059 -0.106 0.000 0.903 79 L HN 0.460 nan 8.230 nan 0.000 0.435 80 D N -0.579 119.784 120.400 -0.061 0.000 2.144 80 D HA -0.159 4.881 4.640 0.667 0.000 0.199 80 D C 0.763 177.044 176.300 -0.032 0.000 0.984 80 D CA 1.063 55.032 54.000 -0.052 0.000 0.834 80 D CB 0.103 40.858 40.800 -0.075 0.000 0.955 80 D HN 0.215 nan 8.370 nan 0.000 0.465 81 N N 0.069 118.763 118.700 -0.010 0.000 2.765 81 N HA 0.149 5.289 4.740 0.667 0.000 0.277 81 N C 0.961 176.501 175.510 0.049 0.000 1.750 81 N CA -0.104 52.957 53.050 0.018 0.000 0.827 81 N CB 0.326 38.833 38.487 0.032 0.000 1.200 81 N HN -0.044 nan 8.380 nan 0.000 0.494 82 L N 0.521 121.771 121.223 0.044 0.000 1.976 82 L HA -0.139 4.601 4.340 0.667 0.000 0.209 82 L C 2.068 179.038 176.870 0.166 0.000 1.071 82 L CA 1.176 56.103 54.840 0.144 0.000 0.746 82 L CB -0.229 41.879 42.059 0.082 0.000 0.890 82 L HN 0.361 nan 8.230 nan 0.000 0.432 83 K N 0.101 120.486 120.400 -0.024 0.000 2.032 83 K HA -0.233 4.487 4.320 0.667 0.000 0.218 83 K C 2.053 178.683 176.600 0.051 0.000 1.054 83 K CA 1.759 57.930 56.287 -0.193 0.000 0.941 83 K CB -0.794 31.431 32.500 -0.458 0.000 0.720 83 K HN 0.465 nan 8.250 nan 0.000 0.449 84 G N 0.524 109.338 108.800 0.024 0.000 2.514 84 G HA2 -0.296 4.064 3.960 0.667 0.000 0.217 84 G HA3 -0.296 4.064 3.960 0.667 0.000 0.217 84 G C 1.489 176.383 174.900 -0.009 0.000 1.198 84 G CA 1.690 46.813 45.100 0.038 0.000 0.780 84 G HN 0.287 nan 8.290 nan 0.000 0.565 85 T N 0.550 115.045 114.554 -0.099 0.000 2.849 85 T HA -0.074 4.676 4.350 0.667 0.000 0.270 85 T C 1.564 175.991 174.700 -0.455 0.000 1.066 85 T CA 1.053 62.921 62.100 -0.388 0.000 1.130 85 T CB -0.233 68.252 68.868 -0.639 0.000 0.864 85 T HN 0.253 nan 8.240 nan 0.000 0.481 86 F N 0.046 119.975 119.950 -0.035 0.000 2.661 86 F HA 0.564 5.461 4.527 0.616 0.000 0.306 86 F C 1.969 177.806 175.800 0.061 0.000 1.094 86 F CA -0.758 57.232 58.000 -0.016 0.000 1.254 86 F CB -0.360 38.605 39.000 -0.059 0.000 1.040 86 F HN 0.052 nan 8.300 nan 0.000 0.562 87 A N 0.208 123.174 122.820 0.243 0.000 1.859 87 A HA -0.219 4.501 4.320 0.667 0.000 0.217 87 A C 2.306 179.945 177.584 0.093 0.000 1.198 87 A CA 2.746 54.904 52.037 0.201 0.000 0.629 87 A CB -1.205 17.895 19.000 0.168 0.000 0.830 87 A HN 0.297 nan 8.150 nan 0.000 0.446 88 T N 0.387 114.983 114.554 0.070 0.000 2.708 88 T HA -0.101 4.649 4.350 0.667 0.000 0.266 88 T C 1.824 176.576 174.700 0.086 0.000 1.037 88 T CA 1.493 63.622 62.100 0.049 0.000 1.146 88 T CB -0.416 68.465 68.868 0.022 0.000 0.865 88 T HN 0.335 nan 8.240 nan 0.000 0.435 89 L N 0.811 122.119 121.223 0.143 0.000 2.131 89 L HA -0.116 4.624 4.340 0.667 0.000 0.210 89 L C 2.861 179.928 176.870 0.329 0.000 1.092 89 L CA 0.974 55.967 54.840 0.255 0.000 0.759 89 L CB -0.487 41.760 42.059 0.313 0.000 0.903 89 L HN 0.292 nan 8.230 nan 0.000 0.435 90 S N -0.397 115.424 115.700 0.201 0.000 2.345 90 S HA -0.202 4.668 4.470 0.667 0.000 0.220 90 S C 1.868 176.511 174.600 0.072 0.000 1.031 90 S CA 1.256 59.567 58.200 0.184 0.000 0.996 90 S CB -0.104 63.171 63.200 0.125 0.000 0.882 90 S HN 0.384 nan 8.310 nan 0.000 0.445 91 E N 0.313 120.514 120.200 0.003 0.000 2.086 91 E HA -0.221 4.529 4.350 0.667 0.000 0.200 91 E C 2.112 178.666 176.600 -0.077 0.000 1.012 91 E CA 1.565 57.931 56.400 -0.056 0.000 0.812 91 E CB -0.406 29.279 29.700 -0.024 0.000 0.743 91 E HN 0.441 nan 8.360 nan 0.000 0.453 92 L N 0.510 121.725 121.223 -0.014 0.000 2.012 92 L HA -0.222 4.518 4.340 0.667 0.000 0.210 92 L C 2.086 178.855 176.870 -0.168 0.000 1.073 92 L CA 1.987 56.779 54.840 -0.080 0.000 0.748 92 L CB -0.317 41.710 42.059 -0.053 0.000 0.891 92 L HN 0.131 nan 8.230 nan 0.000 0.431 93 H N -2.553 116.495 119.070 -0.037 0.000 2.428 93 H HA -0.125 4.827 4.556 0.660 0.000 0.296 93 H C 2.269 177.479 175.328 -0.198 0.000 1.062 93 H CA 1.529 57.592 56.048 0.026 0.000 1.350 93 H CB -0.438 29.552 29.762 0.380 0.000 1.403 93 H HN 0.533 nan 8.280 nan 0.000 0.533 94 C N 0.378 119.397 119.300 -0.468 0.000 2.587 94 C HA -0.084 4.776 4.460 0.667 0.000 0.282 94 C C 2.226 176.903 174.990 -0.522 0.000 1.277 94 C CA 1.017 59.464 59.018 -0.951 0.000 1.702 94 C CB -0.423 26.464 27.740 -1.421 0.000 2.113 94 C HN 0.543 nan 8.230 nan 0.000 0.490 95 D N 0.270 120.443 120.400 -0.379 0.000 2.194 95 D HA -0.046 4.994 4.640 0.667 0.000 0.204 95 D C 2.276 178.362 176.300 -0.356 0.000 0.964 95 D CA 1.023 54.866 54.000 -0.262 0.000 0.846 95 D CB -0.299 40.454 40.800 -0.079 0.000 0.962 95 D HN 0.607 nan 8.370 nan 0.000 0.490 96 K N 0.121 120.305 120.400 -0.361 0.000 2.141 96 K HA 0.169 4.889 4.320 0.667 0.000 0.202 96 K C 2.136 178.462 176.600 -0.457 0.000 1.045 96 K CA 0.266 56.362 56.287 -0.318 0.000 0.971 96 K CB 0.259 32.652 32.500 -0.178 0.000 0.795 96 K HN 0.156 nan 8.250 nan 0.000 0.459 97 L N 0.446 121.402 121.223 -0.446 0.000 2.554 97 L HA 0.134 4.874 4.340 0.667 0.000 0.225 97 L C -0.195 176.575 176.870 -0.165 0.000 1.104 97 L CA -0.040 54.637 54.840 -0.273 0.000 0.866 97 L CB -0.463 41.437 42.059 -0.265 0.000 1.047 97 L HN 0.274 nan 8.230 nan 0.000 0.468 98 H N -0.665 118.409 119.070 0.007 0.000 2.626 98 H HA -0.118 4.841 4.556 0.672 0.000 0.317 98 H C -0.142 175.285 175.328 0.164 0.000 1.140 98 H CA 0.116 56.211 56.048 0.078 0.000 1.134 98 H CB -2.029 27.783 29.762 0.082 0.000 1.486 98 H HN 0.095 nan 8.280 nan 0.000 0.417 99 V N 1.715 121.668 119.914 0.066 0.000 2.389 99 V HA -0.007 4.513 4.120 0.667 0.000 0.264 99 V C 1.068 177.139 176.094 -0.038 0.000 1.049 99 V CA -0.400 61.758 62.300 -0.236 0.000 0.932 99 V CB 1.445 33.036 31.823 -0.386 0.000 1.011 99 V HN 0.327 nan 8.190 nan 0.000 0.475 100 D N 8.236 128.644 120.400 0.014 0.000 2.472 100 D HA 0.048 5.088 4.640 0.667 0.000 0.248 100 D C -1.431 174.591 176.300 -0.463 0.000 1.174 100 D CA -1.623 52.324 54.000 -0.088 0.000 0.883 100 D CB 1.696 42.520 40.800 0.041 0.000 1.149 100 D HN 0.240 nan 8.370 nan 0.000 0.488 101 P HA -0.133 nan 4.420 nan 0.000 0.223 101 P C 1.003 177.988 177.300 -0.524 0.000 1.144 101 P CA 0.687 63.274 63.100 -0.856 0.000 0.783 101 P CB 0.296 31.686 31.700 -0.517 0.000 0.771 102 E N 0.737 120.756 120.200 -0.301 0.000 2.130 102 E HA -0.237 4.513 4.350 0.667 0.000 0.196 102 E C 1.522 178.013 176.600 -0.182 0.000 0.998 102 E CA 1.757 58.060 56.400 -0.162 0.000 0.806 102 E CB -1.141 28.520 29.700 -0.065 0.000 0.738 102 E HN 0.300 nan 8.360 nan 0.000 0.459 103 N N -0.937 117.593 118.700 -0.282 0.000 2.137 103 N HA -0.177 4.963 4.740 0.667 0.000 0.190 103 N C 1.309 176.732 175.510 -0.145 0.000 1.017 103 N CA 1.437 54.352 53.050 -0.224 0.000 0.859 103 N CB -0.292 38.033 38.487 -0.270 0.000 1.002 103 N HN 0.170 nan 8.380 nan 0.000 0.428 104 F N 0.820 120.717 119.950 -0.089 0.000 2.234 104 F HA 0.017 4.951 4.527 0.679 0.000 0.299 104 F C 2.229 177.981 175.800 -0.081 0.000 1.087 104 F CA 0.664 58.603 58.000 -0.102 0.000 1.340 104 F CB -0.506 38.402 39.000 -0.153 0.000 1.031 104 F HN -0.067 nan 8.300 nan 0.000 0.500 105 R N 0.107 120.651 120.500 0.073 0.000 2.073 105 R HA -0.039 4.701 4.340 0.667 0.000 0.229 105 R C 2.263 178.548 176.300 -0.025 0.000 1.120 105 R CA 0.909 57.022 56.100 0.021 0.000 0.967 105 R CB -0.556 29.738 30.300 -0.010 0.000 0.862 105 R HN 0.262 nan 8.270 nan 0.000 0.436 106 L N 0.284 121.449 121.223 -0.097 0.000 2.046 106 L HA -0.202 4.538 4.340 0.667 0.000 0.208 106 L C 2.310 179.132 176.870 -0.080 0.000 1.077 106 L CA 0.874 55.583 54.840 -0.219 0.000 0.747 106 L CB -0.491 41.312 42.059 -0.426 0.000 0.896 106 L HN 0.225 nan 8.230 nan 0.000 0.432 107 L N 0.374 121.589 121.223 -0.013 0.000 2.046 107 L HA -0.063 4.677 4.340 0.667 0.000 0.208 107 L C 2.370 179.246 176.870 0.010 0.000 1.077 107 L CA 2.088 56.944 54.840 0.026 0.000 0.747 107 L CB -1.114 40.987 42.059 0.071 0.000 0.896 107 L HN 0.129 nan 8.230 nan 0.000 0.432 108 G N -0.607 108.211 108.800 0.029 0.000 2.442 108 G HA2 -0.318 4.042 3.960 0.667 0.000 0.219 108 G HA3 -0.318 4.042 3.960 0.667 0.000 0.219 108 G C 1.415 176.344 174.900 0.048 0.000 1.141 108 G CA 0.938 46.062 45.100 0.040 0.000 0.763 108 G HN 0.479 nan 8.290 nan 0.000 0.554 109 N N 0.107 118.836 118.700 0.048 0.000 2.300 109 N HA -0.039 5.101 4.740 0.667 0.000 0.179 109 N C 2.268 177.820 175.510 0.069 0.000 1.016 109 N CA 0.678 53.771 53.050 0.072 0.000 0.876 109 N CB -0.190 38.343 38.487 0.076 0.000 0.979 109 N HN 0.207 nan 8.380 nan 0.000 0.432 110 V N 1.322 121.274 119.914 0.064 0.000 2.358 110 V HA -0.134 4.387 4.120 0.667 0.000 0.246 110 V C 2.329 178.413 176.094 -0.017 0.000 1.047 110 V CA 0.805 63.136 62.300 0.051 0.000 1.035 110 V CB -0.445 31.423 31.823 0.076 0.000 0.658 110 V HN 0.163 nan 8.190 nan 0.000 0.452 111 L N 0.081 121.278 121.223 -0.043 0.000 2.042 111 L HA -0.153 4.587 4.340 0.667 0.000 0.210 111 L C 2.355 179.159 176.870 -0.110 0.000 1.076 111 L CA 1.949 56.729 54.840 -0.101 0.000 0.749 111 L CB -0.521 41.434 42.059 -0.174 0.000 0.893 111 L HN 0.145 nan 8.230 nan 0.000 0.432 112 V N -1.507 118.387 119.914 -0.033 0.000 2.407 112 V HA -0.332 4.188 4.120 0.667 0.000 0.248 112 V C 2.608 178.624 176.094 -0.129 0.000 1.055 112 V CA 1.754 64.044 62.300 -0.016 0.000 1.049 112 V CB -0.752 31.182 31.823 0.185 0.000 0.662 112 V HN 0.627 nan 8.190 nan 0.000 0.455 113 C N -0.749 118.521 119.300 -0.051 0.000 2.425 113 C HA -0.101 4.759 4.460 0.667 0.000 0.277 113 C C 2.748 177.670 174.990 -0.113 0.000 1.280 113 C CA 0.823 59.804 59.018 -0.061 0.000 1.744 113 C CB -0.792 26.931 27.740 -0.029 0.000 1.989 113 C HN 0.442 nan 8.230 nan 0.000 0.491 114 V N 0.756 120.592 119.914 -0.130 0.000 2.453 114 V HA -0.153 4.367 4.120 0.667 0.000 0.247 114 V C 2.264 178.254 176.094 -0.173 0.000 1.048 114 V CA 1.637 63.870 62.300 -0.111 0.000 1.049 114 V CB -0.479 31.272 31.823 -0.120 0.000 0.672 114 V HN 0.550 nan 8.190 nan 0.000 0.457 115 L N 0.115 121.139 121.223 -0.331 0.000 2.083 115 L HA -0.132 4.608 4.340 0.667 0.000 0.209 115 L C 2.724 179.250 176.870 -0.573 0.000 1.083 115 L CA 1.445 56.021 54.840 -0.440 0.000 0.752 115 L CB -0.834 40.759 42.059 -0.777 0.000 0.899 115 L HN 0.346 nan 8.230 nan 0.000 0.433 116 A N -0.817 121.574 122.820 -0.715 0.000 1.883 116 A HA -0.292 4.428 4.320 0.667 0.000 0.217 116 A C 2.278 179.852 177.584 -0.017 0.000 1.186 116 A CA 1.882 53.758 52.037 -0.267 0.000 0.624 116 A CB -0.967 18.018 19.000 -0.026 0.000 0.822 116 A HN 0.535 nan 8.150 nan 0.000 0.444 117 H N -2.394 116.593 119.070 -0.138 0.000 2.326 117 H HA -0.190 4.766 4.556 0.666 0.000 0.301 117 H C 2.183 177.433 175.328 -0.130 0.000 1.081 117 H CA 1.880 57.869 56.048 -0.098 0.000 1.334 117 H CB -0.048 29.657 29.762 -0.094 0.000 1.385 117 H HN 0.703 nan 8.280 nan 0.000 0.504 118 H N -0.773 118.093 119.070 -0.340 0.000 2.395 118 H HA -0.072 4.885 4.556 0.668 0.000 0.299 118 H C 1.096 176.022 175.328 -0.671 0.000 1.070 118 H CA 1.731 57.418 56.048 -0.601 0.000 1.356 118 H CB 0.021 29.349 29.762 -0.723 0.000 1.401 118 H HN 0.234 nan 8.280 nan 0.000 0.524 119 F N -0.349 119.532 119.950 -0.115 0.000 2.695 119 F HA 0.264 5.190 4.527 0.666 0.000 0.303 119 F C 1.922 177.712 175.800 -0.017 0.000 1.091 119 F CA 0.456 58.416 58.000 -0.066 0.000 1.300 119 F CB 0.000 39.036 39.000 0.059 0.000 1.071 119 F HN 0.374 nan 8.300 nan 0.000 0.578 120 G N 2.011 110.867 108.800 0.093 0.000 2.632 120 G HA2 -0.465 3.895 3.960 0.667 0.000 0.322 120 G HA3 -0.465 3.895 3.960 0.667 0.000 0.322 120 G C 1.483 176.492 174.900 0.182 0.000 1.326 120 G CA 0.935 46.098 45.100 0.105 0.000 0.986 120 G HN 0.481 nan 8.290 nan 0.000 0.541 121 K N 0.405 120.880 120.400 0.125 0.000 2.281 121 K HA -0.135 4.585 4.320 0.667 0.000 0.203 121 K C 2.242 178.925 176.600 0.137 0.000 1.046 121 K CA 2.119 58.476 56.287 0.117 0.000 0.938 121 K CB -0.261 32.283 32.500 0.073 0.000 0.737 121 K HN 0.684 nan 8.250 nan 0.000 0.458 122 Q N 0.030 119.934 119.800 0.173 0.000 2.364 122 Q HA -0.063 4.677 4.340 0.667 0.000 0.207 122 Q C 0.173 176.299 176.000 0.209 0.000 0.970 122 Q CA 0.524 56.426 55.803 0.165 0.000 0.888 122 Q CB -0.086 28.762 28.738 0.184 0.000 0.951 122 Q HN 0.281 nan 8.270 nan 0.000 0.469 123 F N 2.991 123.006 119.950 0.108 0.000 2.640 123 F HA 0.081 5.007 4.527 0.665 0.000 0.354 123 F C 0.428 176.278 175.800 0.084 0.000 1.213 123 F CA -0.698 57.362 58.000 0.099 0.000 1.314 123 F CB -0.339 38.741 39.000 0.134 0.000 1.679 123 F HN -0.135 nan 8.300 nan 0.000 0.622 124 T N 1.388 115.882 114.554 -0.101 0.000 2.813 124 T HA 0.183 4.933 4.350 0.667 0.000 0.297 124 T C -1.611 172.980 174.700 -0.180 0.000 1.036 124 T CA -1.378 60.675 62.100 -0.079 0.000 1.044 124 T CB 1.052 69.890 68.868 -0.050 0.000 0.993 124 T HN 0.151 nan 8.240 nan 0.000 0.535 125 P HA -0.017 nan 4.420 nan 0.000 0.215 125 P C -1.424 175.815 177.300 -0.102 0.000 1.157 125 P CA 1.248 64.299 63.100 -0.081 0.000 0.868 125 P CB -1.211 30.474 31.700 -0.024 0.000 0.788 126 P HA -0.068 nan 4.420 nan 0.000 0.222 126 P C 1.450 178.693 177.300 -0.095 0.000 1.147 126 P CA 0.937 63.997 63.100 -0.067 0.000 0.790 126 P CB -0.338 31.336 31.700 -0.045 0.000 0.780 127 V N -0.319 119.496 119.914 -0.165 0.000 2.446 127 V HA -0.164 4.356 4.120 0.667 0.000 0.244 127 V C 2.735 178.679 176.094 -0.250 0.000 1.039 127 V CA 1.399 63.598 62.300 -0.169 0.000 1.045 127 V CB -1.037 30.676 31.823 -0.184 0.000 0.681 127 V HN 0.139 nan 8.190 nan 0.000 0.459 128 Q N 0.473 119.925 119.800 -0.580 0.000 2.096 128 Q HA -0.248 4.492 4.340 0.667 0.000 0.204 128 Q C 2.224 178.211 176.000 -0.022 0.000 0.982 128 Q CA 2.239 57.776 55.803 -0.443 0.000 0.850 128 Q CB -0.270 28.274 28.738 -0.322 0.000 0.901 128 Q HN 0.608 nan 8.270 nan 0.000 0.422 129 A N 0.600 123.397 122.820 -0.040 0.000 1.940 129 A HA -0.121 4.599 4.320 0.667 0.000 0.219 129 A C 2.219 179.815 177.584 0.020 0.000 1.176 129 A CA 1.756 53.798 52.037 0.008 0.000 0.631 129 A CB -0.806 18.188 19.000 -0.010 0.000 0.814 129 A HN 0.574 nan 8.150 nan 0.000 0.446 130 A N -1.901 120.916 122.820 -0.005 0.000 1.930 130 A HA 0.054 4.774 4.320 0.667 0.000 0.215 130 A C 2.025 179.574 177.584 -0.058 0.000 1.176 130 A CA 1.196 53.200 52.037 -0.055 0.000 0.632 130 A CB -0.664 18.272 19.000 -0.108 0.000 0.819 130 A HN 0.544 nan 8.150 nan 0.000 0.445 131 Y N 0.345 120.683 120.300 0.064 0.000 2.293 131 Y HA -0.188 4.762 4.550 0.666 0.000 0.291 131 Y C 2.767 178.757 175.900 0.149 0.000 1.137 131 Y CA 1.630 59.831 58.100 0.168 0.000 1.202 131 Y CB 0.003 38.667 38.460 0.340 0.000 0.990 131 Y HN 0.298 nan 8.280 nan 0.000 0.537 132 Q N 0.479 120.428 119.800 0.247 0.000 2.119 132 Q HA -0.175 4.565 4.340 0.667 0.000 0.201 132 Q C 2.010 178.062 176.000 0.087 0.000 0.972 132 Q CA 1.368 57.267 55.803 0.160 0.000 0.847 132 Q CB -0.300 28.506 28.738 0.113 0.000 0.903 132 Q HN 0.490 nan 8.270 nan 0.000 0.433 133 K N -0.020 120.403 120.400 0.039 0.000 2.057 133 K HA -0.083 4.637 4.320 0.667 0.000 0.207 133 K C 2.225 178.805 176.600 -0.033 0.000 1.049 133 K CA 1.172 57.446 56.287 -0.021 0.000 0.931 133 K CB -0.115 32.354 32.500 -0.051 0.000 0.714 133 K HN -0.039 nan 8.250 nan 0.000 0.440 134 V N 0.690 120.591 119.914 -0.021 0.000 2.295 134 V HA -0.218 4.302 4.120 0.667 0.000 0.246 134 V C 2.137 178.254 176.094 0.037 0.000 1.049 134 V CA 1.544 63.818 62.300 -0.044 0.000 1.024 134 V CB -0.261 31.501 31.823 -0.101 0.000 0.648 134 V HN 0.150 nan 8.190 nan 0.000 0.447 135 V N -0.259 119.758 119.914 0.173 0.000 2.548 135 V HA -0.152 4.368 4.120 0.667 0.000 0.249 135 V C 2.523 178.669 176.094 0.085 0.000 1.055 135 V CA 1.799 64.237 62.300 0.231 0.000 1.065 135 V CB -0.204 31.775 31.823 0.260 0.000 0.681 135 V HN 0.543 nan 8.190 nan 0.000 0.462 136 A N -0.255 122.588 122.820 0.039 0.000 1.929 136 A HA 0.017 4.737 4.320 0.667 0.000 0.216 136 A C 2.340 179.890 177.584 -0.057 0.000 1.176 136 A CA 1.590 53.623 52.037 -0.006 0.000 0.628 136 A CB -1.062 17.931 19.000 -0.011 0.000 0.816 136 A HN 0.537 nan 8.150 nan 0.000 0.444 137 G N -0.529 108.222 108.800 -0.082 0.000 2.418 137 G HA2 -0.101 4.259 3.960 0.667 0.000 0.217 137 G HA3 -0.101 4.259 3.960 0.667 0.000 0.217 137 G C 1.478 176.271 174.900 -0.179 0.000 1.158 137 G CA 1.244 46.268 45.100 -0.125 0.000 0.771 137 G HN 0.298 nan 8.290 nan 0.000 0.545 138 V N 1.296 121.079 119.914 -0.218 0.000 2.427 138 V HA -0.054 4.466 4.120 0.667 0.000 0.248 138 V C 3.252 179.081 176.094 -0.441 0.000 1.051 138 V CA 1.876 63.910 62.300 -0.445 0.000 1.048 138 V CB -0.522 31.050 31.823 -0.417 0.000 0.666 138 V HN 0.472 nan 8.190 nan 0.000 0.456 139 A N 0.571 123.265 122.820 -0.210 0.000 1.898 139 A HA -0.226 4.494 4.320 0.667 0.000 0.216 139 A C 2.009 179.537 177.584 -0.093 0.000 1.181 139 A CA 2.073 54.038 52.037 -0.120 0.000 0.620 139 A CB -0.787 18.236 19.000 0.039 0.000 0.819 139 A HN 0.679 nan 8.150 nan 0.000 0.442 140 N N 0.424 119.075 118.700 -0.082 0.000 2.120 140 N HA -0.087 5.053 4.740 0.667 0.000 0.188 140 N C 1.895 177.382 175.510 -0.039 0.000 1.024 140 N CA 1.182 54.204 53.050 -0.047 0.000 0.852 140 N CB -0.267 38.193 38.487 -0.046 0.000 1.003 140 N HN 0.497 nan 8.380 nan 0.000 0.424 141 A N 1.146 123.890 122.820 -0.127 0.000 1.898 141 A HA -0.043 4.677 4.320 0.667 0.000 0.216 141 A C 2.092 179.712 177.584 0.061 0.000 1.181 141 A CA 0.943 52.955 52.037 -0.041 0.000 0.620 141 A CB -0.668 18.284 19.000 -0.079 0.000 0.819 141 A HN 0.211 nan 8.150 nan 0.000 0.442 142 L N -0.993 120.062 121.223 -0.281 0.000 2.362 142 L HA -0.106 4.634 4.340 0.667 0.000 0.219 142 L C 2.583 179.432 176.870 -0.034 0.000 1.134 142 L CA 0.708 55.313 54.840 -0.391 0.000 0.807 142 L CB -0.173 41.158 42.059 -1.213 0.000 0.927 142 L HN 0.461 nan 8.230 nan 0.000 0.447 143 A N -1.401 121.455 122.820 0.061 0.000 2.238 143 A HA -0.097 4.623 4.320 0.667 0.000 0.210 143 A C 2.030 179.759 177.584 0.242 0.000 1.179 143 A CA 0.187 52.276 52.037 0.086 0.000 0.827 143 A CB -0.523 18.464 19.000 -0.022 0.000 0.856 143 A HN 0.574 nan 8.150 nan 0.000 0.488 144 H N -0.694 118.471 119.070 0.158 0.000 2.512 144 H HA 0.174 4.766 4.556 0.060 0.000 0.279 144 H C 0.666 176.108 175.328 0.190 0.000 0.999 144 H CA 1.059 57.188 56.048 0.135 0.000 1.283 144 H CB -0.044 29.762 29.762 0.074 0.000 1.421 144 H HN 0.208 nan 8.280 nan 0.000 0.554 145 K N 0.900 121.142 120.400 -0.264 0.000 2.476 145 K HA 0.027 4.747 4.320 0.667 0.000 0.196 145 K C -0.598 176.066 176.600 0.107 0.000 1.025 145 K CA -0.245 55.945 56.287 -0.161 0.000 1.138 145 K CB -0.140 32.223 32.500 -0.227 0.000 0.860 145 K HN 0.230 nan 8.250 nan 0.000 0.515 146 Y N 1.350 121.673 120.300 0.039 0.000 2.346 146 Y HA 0.035 4.973 4.550 0.646 0.000 0.330 146 Y C 0.980 176.937 175.900 0.096 0.000 1.178 146 Y CA -0.011 58.113 58.100 0.040 0.000 1.331 146 Y CB 0.575 39.053 38.460 0.029 0.000 1.253 146 Y HN 0.253 nan 8.280 nan 0.000 0.529 147 H N 0.000 119.140 119.070 0.116 0.000 2.539 147 H HA 0.000 4.949 4.556 0.656 0.000 0.296 147 H CA 0.000 56.093 56.048 0.075 0.000 1.023 147 H CB 0.000 29.779 29.762 0.027 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496