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 2try_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKYYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 P HA 0.043 nan 4.420 nan 0.000 0.219 2 P C 1.331 178.625 177.300 -0.011 0.000 1.146 2 P CA 1.737 64.829 63.100 -0.013 0.000 0.808 2 P CB 0.019 31.707 31.700 -0.020 0.000 0.779 3 T N -3.077 111.473 114.554 -0.007 0.000 0.541 3 T HA -0.197 4.153 4.350 0.000 0.000 0.774 3 T C 1.287 175.981 174.700 -0.010 0.000 0.992 3 T CA 2.606 64.706 62.100 0.001 0.000 4.077 3 T CB -1.279 67.597 68.868 0.013 0.000 2.303 3 T HN 0.494 nan 8.240 nan 0.000 0.398 4 G N -0.339 108.462 108.800 0.002 0.000 5.059 4 G HA2 -0.309 3.651 3.960 0.000 0.000 0.336 4 G HA3 -0.309 3.651 3.960 0.000 0.000 0.336 4 G C 0.445 175.315 174.900 -0.049 0.000 1.364 4 G CA 1.271 46.365 45.100 -0.010 0.000 1.020 4 G HN 1.905 nan 8.290 nan 0.000 0.807 5 T N 1.118 115.627 114.554 -0.075 0.000 3.298 5 T HA 0.670 5.020 4.350 0.000 0.000 0.318 5 T C 0.069 174.709 174.700 -0.100 0.000 1.165 5 T CA 0.672 62.695 62.100 -0.128 0.000 1.557 5 T CB 0.691 69.460 68.868 -0.164 0.000 0.898 5 T HN 1.963 nan 8.240 nan 0.000 0.585 6 G N 0.421 109.173 108.800 -0.080 0.000 2.466 6 G HA2 0.467 4.428 3.960 0.000 0.000 0.291 6 G HA3 0.467 4.428 3.960 0.000 0.000 0.291 6 G C 0.073 174.947 174.900 -0.043 0.000 1.460 6 G CA -0.767 44.297 45.100 -0.059 0.000 0.791 6 G HN 0.232 nan 8.290 nan 0.000 0.505 7 E N -0.005 120.178 120.200 -0.028 0.000 2.020 7 E HA -0.263 4.088 4.350 0.000 0.000 0.229 7 E C 1.900 178.487 176.600 -0.022 0.000 1.022 7 E CA 2.217 58.605 56.400 -0.020 0.000 0.903 7 E CB -0.315 29.367 29.700 -0.029 0.000 0.812 7 E HN 0.661 nan 8.360 nan 0.000 0.529 8 S N -0.301 115.385 115.700 -0.023 0.000 4.159 8 S HA -0.371 4.100 4.470 0.000 0.000 0.538 8 S C 1.324 175.918 174.600 -0.011 0.000 1.851 8 S CA 2.585 60.776 58.200 -0.015 0.000 4.234 8 S CB -1.015 62.181 63.200 -0.007 0.000 0.389 8 S HN 0.382 nan 8.310 nan 0.000 0.454 9 K N -0.258 120.141 120.400 -0.002 0.000 2.435 9 K HA 0.417 4.737 4.320 0.000 0.000 0.199 9 K C -0.212 176.393 176.600 0.009 0.000 1.153 9 K CA 0.727 57.018 56.287 0.007 0.000 0.974 9 K CB 0.560 33.074 32.500 0.024 0.000 0.997 9 K HN 0.752 nan 8.250 nan 0.000 0.547 10 C N 2.175 121.475 119.300 0.001 0.000 2.329 10 C HA -0.048 4.412 4.460 0.000 0.000 0.248 10 C C -2.007 172.986 174.990 0.004 0.000 1.015 10 C CA -0.369 58.647 59.018 -0.003 0.000 2.869 10 C CB -0.766 26.990 27.740 0.027 0.000 1.688 10 C HN 0.434 nan 8.230 nan 0.000 0.347 11 P HA 0.172 nan 4.420 nan 0.000 0.235 11 P C 0.081 177.370 177.300 -0.017 0.000 1.177 11 P CA 0.656 63.776 63.100 0.033 0.000 0.785 11 P CB 0.324 32.038 31.700 0.023 0.000 0.885 12 L N -0.905 120.225 121.223 -0.154 0.000 2.528 12 L HA 0.522 4.863 4.340 0.000 0.000 0.267 12 L C -1.235 175.587 176.870 -0.080 0.000 0.961 12 L CA -0.681 54.076 54.840 -0.138 0.000 0.866 12 L CB 1.668 43.487 42.059 -0.399 0.000 1.248 12 L HN -0.233 nan 8.230 nan 0.000 0.404 13 M N 4.630 124.212 119.600 -0.029 0.000 2.598 13 M HA 0.769 5.249 4.480 0.000 0.000 0.317 13 M C -1.662 174.590 176.300 -0.079 0.000 1.179 13 M CA -0.798 54.468 55.300 -0.057 0.000 0.936 13 M CB 2.142 34.743 32.600 0.002 0.000 1.713 13 M HN 0.392 nan 8.290 nan 0.000 0.460 14 V N 3.235 123.065 119.914 -0.139 0.000 2.540 14 V HA 0.514 4.634 4.120 0.000 0.000 0.302 14 V C -0.983 175.024 176.094 -0.144 0.000 1.035 14 V CA -0.753 61.481 62.300 -0.111 0.000 0.873 14 V CB 1.900 33.666 31.823 -0.094 0.000 0.992 14 V HN 0.760 nan 8.190 nan 0.000 0.428 15 K N 3.303 123.644 120.400 -0.097 0.000 2.413 15 K HA 0.733 5.053 4.320 0.000 0.000 0.257 15 K C -1.411 175.142 176.600 -0.079 0.000 0.946 15 K CA -0.318 55.915 56.287 -0.091 0.000 0.823 15 K CB 1.817 34.283 32.500 -0.056 0.000 1.109 15 K HN 0.476 nan 8.250 nan 0.000 0.427 16 V N 5.916 125.766 119.914 -0.105 0.000 2.409 16 V HA 0.526 4.647 4.120 0.000 0.000 0.291 16 V C -0.565 175.454 176.094 -0.124 0.000 1.020 16 V CA -0.856 61.368 62.300 -0.126 0.000 0.848 16 V CB 1.215 32.918 31.823 -0.200 0.000 0.990 16 V HN 0.626 nan 8.190 nan 0.000 0.430 17 L N 3.201 124.376 121.223 -0.079 0.000 2.354 17 L HA 0.657 4.997 4.340 0.000 0.000 0.269 17 L C -0.713 176.146 176.870 -0.018 0.000 1.005 17 L CA -0.605 54.210 54.840 -0.042 0.000 0.819 17 L CB 2.278 44.340 42.059 0.007 0.000 1.311 17 L HN 0.532 nan 8.230 nan 0.000 0.423 18 D N 1.182 121.593 120.400 0.019 0.000 2.392 18 D HA 0.384 5.024 4.640 0.000 0.000 0.228 18 D C 0.376 176.789 176.300 0.189 0.000 1.074 18 D CA -0.339 53.735 54.000 0.122 0.000 0.838 18 D CB 2.156 43.027 40.800 0.118 0.000 1.067 18 D HN 0.591 nan 8.370 nan 0.000 0.511 19 A N 3.197 126.172 122.820 0.259 0.000 2.208 19 A HA 0.065 4.385 4.320 0.000 0.000 0.209 19 A C 1.746 179.457 177.584 0.212 0.000 1.161 19 A CA 0.374 52.535 52.037 0.207 0.000 0.782 19 A CB 0.202 19.318 19.000 0.193 0.000 0.816 19 A HN 0.475 nan 8.150 nan 0.000 0.477 20 V N -0.836 119.262 119.914 0.306 0.000 2.685 20 V HA -0.004 4.116 4.120 0.000 0.000 0.244 20 V C 2.315 178.525 176.094 0.194 0.000 1.054 20 V CA 1.373 63.820 62.300 0.245 0.000 1.076 20 V CB -0.467 31.546 31.823 0.316 0.000 0.725 20 V HN 0.487 nan 8.190 nan 0.000 0.467 21 R N -0.170 120.456 120.500 0.210 0.000 2.290 21 R HA 0.261 4.601 4.340 0.000 0.000 0.197 21 R C 1.496 177.860 176.300 0.106 0.000 0.913 21 R CA 0.679 56.865 56.100 0.143 0.000 1.040 21 R CB 0.493 30.877 30.300 0.140 0.000 0.992 21 R HN 0.551 nan 8.270 nan 0.000 0.500 22 G N 1.588 110.454 108.800 0.110 0.000 2.160 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 22 G C -0.132 174.807 174.900 0.064 0.000 1.022 22 G CA 0.460 45.608 45.100 0.080 0.000 0.741 22 G HN 0.417 nan 8.290 nan 0.000 0.508 23 S N -0.960 114.781 115.700 0.068 0.000 2.661 23 S HA 0.897 5.368 4.470 0.000 0.000 0.285 23 S C -2.868 171.748 174.600 0.027 0.000 1.138 23 S CA -1.444 56.784 58.200 0.046 0.000 0.855 23 S CB 3.248 66.479 63.200 0.051 0.000 1.136 23 S HN 0.227 nan 8.310 nan 0.000 0.484 24 P HA 0.383 nan 4.420 nan 0.000 0.274 24 P C -1.089 176.176 177.300 -0.059 0.000 1.237 24 P CA -0.334 62.747 63.100 -0.031 0.000 0.793 24 P CB 0.473 32.155 31.700 -0.029 0.000 0.977 25 A N 3.179 125.904 122.820 -0.159 0.000 2.316 25 A HA 0.448 4.768 4.320 0.000 0.000 0.311 25 A C 0.364 177.831 177.584 -0.195 0.000 1.339 25 A CA -0.632 51.225 52.037 -0.300 0.000 0.960 25 A CB -0.834 17.707 19.000 -0.765 0.000 1.152 25 A HN 0.421 nan 8.150 nan 0.000 0.547 26 I N 2.418 122.952 120.570 -0.059 0.000 2.396 26 I HA 0.193 4.363 4.170 0.000 0.000 0.292 26 I C 0.305 176.418 176.117 -0.006 0.000 0.999 26 I CA -0.441 60.841 61.300 -0.031 0.000 1.310 26 I CB 0.727 38.729 38.000 0.003 0.000 1.404 26 I HN 0.767 nan 8.210 nan 0.000 0.496 27 N N 2.364 121.046 118.700 -0.031 0.000 2.776 27 N HA -0.129 4.611 4.740 0.000 0.000 0.249 27 N C -0.593 174.912 175.510 -0.008 0.000 1.111 27 N CA 0.243 53.285 53.050 -0.015 0.000 0.711 27 N CB -1.049 37.445 38.487 0.012 0.000 1.065 27 N HN 0.277 nan 8.380 nan 0.000 0.556 28 V N 0.666 120.536 119.914 -0.073 0.000 2.732 28 V HA 0.523 4.643 4.120 0.000 0.000 0.297 28 V C 1.068 177.135 176.094 -0.045 0.000 1.060 28 V CA -0.385 61.868 62.300 -0.079 0.000 1.038 28 V CB 1.652 33.339 31.823 -0.226 0.000 1.003 28 V HN 0.355 nan 8.190 nan 0.000 0.481 29 A N 4.638 127.468 122.820 0.017 0.000 2.301 29 A HA 0.710 5.030 4.320 0.000 0.000 0.298 29 A C -0.583 177.011 177.584 0.018 0.000 1.185 29 A CA -0.361 51.686 52.037 0.017 0.000 0.830 29 A CB 0.781 19.854 19.000 0.123 0.000 1.112 29 A HN 0.659 nan 8.150 nan 0.000 0.508 30 V N 4.095 123.956 119.914 -0.089 0.000 2.588 30 V HA 0.404 4.524 4.120 0.000 0.000 0.304 30 V C -0.681 175.292 176.094 -0.202 0.000 1.042 30 V CA -0.561 61.700 62.300 -0.065 0.000 0.877 30 V CB 1.762 33.537 31.823 -0.080 0.000 0.996 30 V HN 0.934 nan 8.190 nan 0.000 0.425 31 H N 3.118 122.164 119.070 -0.041 0.000 2.800 31 H HA 0.460 5.016 4.556 0.001 0.000 0.322 31 H C -0.873 174.355 175.328 -0.166 0.000 0.979 31 H CA -0.366 55.587 56.048 -0.158 0.000 1.277 31 H CB 2.197 31.859 29.762 -0.167 0.000 1.484 31 H HN 0.412 nan 8.280 nan 0.000 0.512 32 V N 4.790 124.647 119.914 -0.093 0.000 2.686 32 V HA 0.281 4.402 4.120 0.000 0.000 0.295 32 V C -0.161 175.890 176.094 -0.073 0.000 1.057 32 V CA -0.135 62.227 62.300 0.105 0.000 1.012 32 V CB 0.574 32.576 31.823 0.299 0.000 1.006 32 V HN 0.432 nan 8.190 nan 0.000 0.477 33 F N 2.240 122.338 119.950 0.245 0.000 2.613 33 F HA 0.708 5.235 4.527 0.001 0.000 0.314 33 F C 0.058 175.986 175.800 0.213 0.000 1.075 33 F CA -0.872 57.286 58.000 0.263 0.000 0.945 33 F CB 1.931 41.057 39.000 0.210 0.000 1.310 33 F HN 0.299 nan 8.300 nan 0.000 0.467 34 R N 1.402 122.076 120.500 0.290 0.000 2.670 34 R HA 0.504 4.844 4.340 0.000 0.000 0.289 34 R C -1.168 175.055 176.300 -0.128 0.000 0.965 34 R CA -1.071 54.889 56.100 -0.233 0.000 0.899 34 R CB 1.677 31.622 30.300 -0.592 0.000 1.173 34 R HN 0.536 nan 8.270 nan 0.000 0.456 35 K N 2.434 122.598 120.400 -0.393 0.000 2.383 35 K HA 0.283 4.603 4.320 0.000 0.000 0.286 35 K C -0.920 175.424 176.600 -0.428 0.000 1.051 35 K CA 0.135 56.036 56.287 -0.644 0.000 0.974 35 K CB 1.128 33.218 32.500 -0.682 0.000 0.968 35 K HN 0.625 nan 8.250 nan 0.000 0.475 36 A N 3.598 126.198 122.820 -0.366 0.000 2.248 36 A HA 0.653 4.973 4.320 0.000 0.000 0.316 36 A C 1.196 178.650 177.584 -0.217 0.000 1.101 36 A CA 0.022 51.918 52.037 -0.235 0.000 0.875 36 A CB 0.509 19.419 19.000 -0.151 0.000 1.207 36 A HN 0.859 nan 8.150 nan 0.000 0.504 37 A N 0.807 123.536 122.820 -0.151 0.000 1.873 37 A HA -0.239 4.082 4.320 0.000 0.000 0.219 37 A C 1.261 178.768 177.584 -0.128 0.000 1.269 37 A CA 2.210 54.173 52.037 -0.123 0.000 0.671 37 A CB -1.072 17.876 19.000 -0.086 0.000 0.842 37 A HN 0.961 nan 8.150 nan 0.000 0.460 38 D N -0.237 120.093 120.400 -0.117 0.000 2.977 38 D HA 0.137 4.777 4.640 0.000 0.000 0.241 38 D C -0.771 175.436 176.300 -0.154 0.000 1.206 38 D CA 0.513 54.447 54.000 -0.110 0.000 0.902 38 D CB -1.045 39.706 40.800 -0.081 0.000 1.131 38 D HN 0.398 nan 8.370 nan 0.000 0.447 39 D N 0.386 120.664 120.400 -0.203 0.000 2.733 39 D HA -0.196 4.444 4.640 0.000 0.000 0.228 39 D C 0.153 176.216 176.300 -0.395 0.000 1.182 39 D CA 1.517 55.340 54.000 -0.294 0.000 0.620 39 D CB -1.002 39.665 40.800 -0.223 0.000 1.027 39 D HN 0.616 nan 8.370 nan 0.000 0.415 40 T N -4.407 109.913 114.554 -0.390 0.000 2.905 40 T HA 0.629 4.980 4.350 0.000 0.000 0.283 40 T C -0.283 174.100 174.700 -0.528 0.000 1.031 40 T CA -1.058 60.802 62.100 -0.399 0.000 1.002 40 T CB 1.043 69.823 68.868 -0.147 0.000 1.200 40 T HN 0.166 nan 8.240 nan 0.000 0.560 41 W N 1.935 123.212 121.300 -0.037 0.000 2.288 41 W HA 0.395 5.055 4.660 0.000 0.000 0.325 41 W C 0.191 176.804 176.519 0.157 0.000 1.019 41 W CA -0.759 56.592 57.345 0.011 0.000 1.403 41 W CB 0.451 29.822 29.460 -0.149 0.000 1.226 41 W HN 0.773 nan 8.180 nan 0.000 0.391 42 E N 3.376 123.767 120.200 0.319 0.000 2.167 42 E HA 0.367 4.717 4.350 0.000 0.000 0.284 42 E C -2.428 174.373 176.600 0.334 0.000 1.016 42 E CA -2.354 54.205 56.400 0.264 0.000 0.817 42 E CB 0.920 30.693 29.700 0.123 0.000 1.080 42 E HN 0.058 nan 8.360 nan 0.000 0.397 43 P HA -0.112 nan 4.420 nan 0.000 0.260 43 P C -1.132 176.262 177.300 0.157 0.000 1.172 43 P CA 0.283 63.430 63.100 0.079 0.000 0.760 43 P CB 0.141 31.871 31.700 0.050 0.000 0.773 44 F N 4.586 124.497 119.950 -0.065 0.000 2.394 44 F HA 0.554 5.081 4.527 0.000 0.000 0.269 44 F C 0.570 176.357 175.800 -0.023 0.000 1.012 44 F CA 0.836 58.852 58.000 0.027 0.000 1.138 44 F CB -0.248 38.840 39.000 0.148 0.000 1.140 44 F HN 0.320 nan 8.300 nan 0.000 0.623 45 A N -0.673 122.076 122.820 -0.118 0.000 2.583 45 A HA 0.748 5.068 4.320 0.000 0.000 0.289 45 A C -0.977 176.478 177.584 -0.215 0.000 1.151 45 A CA 0.153 52.035 52.037 -0.259 0.000 0.695 45 A CB 0.988 19.756 19.000 -0.388 0.000 1.290 45 A HN 0.693 nan 8.150 nan 0.000 0.419 46 S N -1.474 114.072 115.700 -0.257 0.000 2.615 46 S HA 0.903 5.374 4.470 0.000 0.000 0.268 46 S C -0.267 174.152 174.600 -0.302 0.000 1.146 46 S CA 0.320 58.296 58.200 -0.373 0.000 0.818 46 S CB 0.809 63.609 63.200 -0.666 0.000 1.111 46 S HN 2.730 nan 8.310 nan 0.000 0.465 47 G N 0.405 109.011 108.800 -0.323 0.000 2.348 47 G HA2 0.540 4.501 3.960 0.000 0.000 0.296 47 G HA3 0.540 4.501 3.960 0.000 0.000 0.296 47 G C -2.377 172.413 174.900 -0.183 0.000 1.258 47 G CA -0.828 44.145 45.100 -0.211 0.000 0.868 47 G HN 0.691 nan 8.290 nan 0.000 0.488 48 K N 0.788 121.111 120.400 -0.129 0.000 2.422 48 K HA 0.561 4.882 4.320 0.000 0.000 0.251 48 K C -0.286 176.255 176.600 -0.099 0.000 0.933 48 K CA -0.569 55.657 56.287 -0.102 0.000 0.798 48 K CB 1.921 34.377 32.500 -0.072 0.000 1.238 48 K HN 0.912 nan 8.250 nan 0.000 0.428 49 T N -0.850 113.642 114.554 -0.104 0.000 2.916 49 T HA 0.097 4.447 4.350 0.000 0.000 0.303 49 T C 0.919 175.570 174.700 -0.082 0.000 1.025 49 T CA -0.502 61.530 62.100 -0.113 0.000 1.142 49 T CB 0.370 69.157 68.868 -0.136 0.000 0.947 49 T HN 0.557 nan 8.240 nan 0.000 0.544 50 S N 2.331 117.988 115.700 -0.072 0.000 2.634 50 S HA 0.123 4.593 4.470 0.000 0.000 0.254 50 S C 1.059 175.640 174.600 -0.031 0.000 1.299 50 S CA -0.764 57.414 58.200 -0.037 0.000 0.974 50 S CB 0.208 63.401 63.200 -0.011 0.000 1.001 50 S HN 0.781 nan 8.310 nan 0.000 0.584 51 E N 0.476 120.668 120.200 -0.013 0.000 2.409 51 E HA -0.067 4.283 4.350 0.000 0.000 0.198 51 E C 1.512 178.109 176.600 -0.006 0.000 1.024 51 E CA 0.998 57.394 56.400 -0.008 0.000 0.861 51 E CB -0.187 29.512 29.700 -0.000 0.000 0.788 51 E HN 0.763 nan 8.360 nan 0.000 0.521 52 S N -1.085 114.612 115.700 -0.004 0.000 2.556 52 S HA 0.240 4.710 4.470 0.000 0.000 0.216 52 S C 1.522 176.109 174.600 -0.022 0.000 0.970 52 S CA 0.232 58.433 58.200 0.000 0.000 0.912 52 S CB 0.652 63.867 63.200 0.025 0.000 0.790 52 S HN 0.290 nan 8.310 nan 0.000 0.504 53 G N 1.434 110.204 108.800 -0.050 0.000 2.162 53 G HA2 -0.255 3.706 3.960 0.000 0.000 0.260 53 G HA3 -0.255 3.706 3.960 0.000 0.000 0.260 53 G C -0.309 174.522 174.900 -0.115 0.000 0.976 53 G CA 0.360 45.408 45.100 -0.087 0.000 0.655 53 G HN 0.716 nan 8.290 nan 0.000 0.533 54 E N -0.478 119.645 120.200 -0.129 0.000 2.191 54 E HA 0.668 5.018 4.350 0.000 0.000 0.274 54 E C -0.869 175.490 176.600 -0.401 0.000 0.948 54 E CA -1.190 55.045 56.400 -0.276 0.000 0.802 54 E CB 2.399 31.924 29.700 -0.291 0.000 1.137 54 E HN 0.189 nan 8.360 nan 0.000 0.397 55 L N 2.938 123.882 121.223 -0.464 0.000 2.324 55 L HA 0.319 4.659 4.340 0.000 0.000 0.274 55 L C -1.432 175.189 176.870 -0.415 0.000 1.012 55 L CA -0.453 54.178 54.840 -0.349 0.000 0.859 55 L CB 0.183 42.116 42.059 -0.209 0.000 1.224 55 L HN 0.558 nan 8.230 nan 0.000 0.429 56 H N 2.823 121.853 119.070 -0.065 0.000 2.525 56 H HA 0.672 5.228 4.556 0.000 0.000 0.340 56 H C 0.798 176.079 175.328 -0.079 0.000 1.168 56 H CA -0.154 55.854 56.048 -0.066 0.000 1.247 56 H CB 1.557 31.287 29.762 -0.054 0.000 1.568 56 H HN 0.796 nan 8.280 nan 0.000 0.536 57 G N 1.315 110.149 108.800 0.056 0.000 2.298 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 57 G C 0.481 175.330 174.900 -0.085 0.000 1.075 57 G CA 0.440 45.527 45.100 -0.022 0.000 0.960 57 G HN 0.543 nan 8.290 nan 0.000 0.502 58 L N -1.167 119.983 121.223 -0.120 0.000 2.127 58 L HA 0.295 4.635 4.340 0.000 0.000 0.203 58 L C 1.797 178.508 176.870 -0.265 0.000 1.080 58 L CA 1.863 56.595 54.840 -0.179 0.000 0.768 58 L CB 0.082 42.047 42.059 -0.157 0.000 0.924 58 L HN 0.510 nan 8.230 nan 0.000 0.444 59 T N -2.364 112.050 114.554 -0.233 0.000 2.647 59 T HA 0.527 4.877 4.350 0.000 0.000 0.295 59 T C -0.925 173.718 174.700 -0.096 0.000 1.126 59 T CA 0.005 61.973 62.100 -0.220 0.000 1.040 59 T CB 1.563 70.363 68.868 -0.113 0.000 1.472 59 T HN 0.215 nan 8.240 nan 0.000 0.500 60 T N -1.405 113.157 114.554 0.014 0.000 2.778 60 T HA 0.526 4.877 4.350 0.000 0.000 0.293 60 T C 0.724 175.518 174.700 0.156 0.000 1.144 60 T CA -0.671 61.459 62.100 0.050 0.000 1.010 60 T CB 1.315 70.202 68.868 0.031 0.000 1.325 60 T HN 0.578 nan 8.240 nan 0.000 0.515 61 E N 0.257 120.540 120.200 0.138 0.000 2.085 61 E HA -0.168 4.182 4.350 0.000 0.000 0.194 61 E C 1.865 178.570 176.600 0.174 0.000 0.994 61 E CA 1.413 57.919 56.400 0.177 0.000 0.801 61 E CB 0.035 29.808 29.700 0.122 0.000 0.743 61 E HN 0.583 nan 8.360 nan 0.000 0.453 62 E N 0.424 120.704 120.200 0.133 0.000 2.107 62 E HA -0.175 4.175 4.350 0.000 0.000 0.191 62 E C 1.814 178.505 176.600 0.152 0.000 0.982 62 E CA 0.756 57.226 56.400 0.117 0.000 0.809 62 E CB -0.036 29.713 29.700 0.081 0.000 0.756 62 E HN 0.366 nan 8.360 nan 0.000 0.459 63 E N -0.402 119.917 120.200 0.199 0.000 2.318 63 E HA -0.056 4.294 4.350 0.000 0.000 0.193 63 E C -0.154 176.715 176.600 0.449 0.000 0.998 63 E CA -0.236 56.328 56.400 0.275 0.000 0.859 63 E CB 0.209 30.050 29.700 0.234 0.000 0.812 63 E HN -0.060 nan 8.360 nan 0.000 0.492 64 F N 2.974 123.061 119.950 0.228 0.000 2.462 64 F HA 0.174 4.701 4.527 0.000 0.000 0.354 64 F C -0.260 175.609 175.800 0.116 0.000 1.192 64 F CA -1.023 57.087 58.000 0.184 0.000 1.173 64 F CB -0.011 39.049 39.000 0.099 0.000 1.402 64 F HN -0.245 nan 8.300 nan 0.000 0.595 65 V N 1.780 121.662 119.914 -0.054 0.000 3.096 65 V HA 0.468 4.588 4.120 0.000 0.000 0.319 65 V C 0.129 176.107 176.094 -0.194 0.000 1.082 65 V CA -1.390 60.851 62.300 -0.099 0.000 1.022 65 V CB 1.133 32.953 31.823 -0.005 0.000 1.103 65 V HN 0.478 nan 8.190 nan 0.000 0.455 66 E N 1.056 121.178 120.200 -0.130 0.000 2.502 66 E HA 0.449 4.799 4.350 0.000 0.000 0.261 66 E C 0.401 176.938 176.600 -0.105 0.000 0.974 66 E CA 0.902 57.237 56.400 -0.108 0.000 0.936 66 E CB 0.421 30.088 29.700 -0.054 0.000 0.926 66 E HN 1.168 nan 8.360 nan 0.000 0.459 67 G N 1.786 110.529 108.800 -0.095 0.000 2.333 67 G HA2 0.259 4.219 3.960 0.000 0.000 0.288 67 G HA3 0.259 4.219 3.960 0.000 0.000 0.288 67 G C -1.503 173.273 174.900 -0.207 0.000 1.286 67 G CA -1.074 43.907 45.100 -0.197 0.000 0.865 67 G HN 0.376 nan 8.290 nan 0.000 0.506 68 I N 1.118 121.486 120.570 -0.337 0.000 2.330 68 I HA 0.487 4.657 4.170 0.000 0.000 0.289 68 I C -0.877 175.040 176.117 -0.332 0.000 1.001 68 I CA -0.544 60.616 61.300 -0.233 0.000 1.193 68 I CB 1.155 39.085 38.000 -0.116 0.000 1.345 68 I HN 0.398 nan 8.210 nan 0.000 0.461 69 Y N 5.015 125.073 120.300 -0.404 0.000 2.528 69 Y HA 0.571 5.122 4.550 0.000 0.000 0.335 69 Y C 0.074 175.847 175.900 -0.212 0.000 1.093 69 Y CA -0.828 57.088 58.100 -0.306 0.000 1.134 69 Y CB 1.669 39.808 38.460 -0.534 0.000 1.253 69 Y HN 0.351 nan 8.280 nan 0.000 0.478 70 K N 1.294 121.768 120.400 0.123 0.000 2.541 70 K HA 0.612 4.932 4.320 0.000 0.000 0.250 70 K C -2.184 174.526 176.600 0.183 0.000 0.950 70 K CA -0.528 55.734 56.287 -0.041 0.000 0.805 70 K CB 1.366 33.444 32.500 -0.703 0.000 1.166 70 K HN 0.510 nan 8.250 nan 0.000 0.430 71 V N 4.447 124.476 119.914 0.191 0.000 2.318 71 V HA 0.216 4.336 4.120 0.000 0.000 0.271 71 V C -0.284 175.881 176.094 0.118 0.000 1.030 71 V CA -0.529 61.891 62.300 0.200 0.000 0.844 71 V CB 1.030 32.988 31.823 0.226 0.000 1.015 71 V HN 0.769 nan 8.190 nan 0.000 0.460 72 E N 6.011 126.293 120.200 0.137 0.000 2.092 72 E HA 0.477 4.827 4.350 0.000 0.000 0.271 72 E C -1.080 175.544 176.600 0.040 0.000 0.919 72 E CA -0.628 55.790 56.400 0.030 0.000 0.760 72 E CB 1.113 30.783 29.700 -0.050 0.000 1.106 72 E HN 0.662 nan 8.360 nan 0.000 0.408 73 I N 4.033 124.602 120.570 -0.003 0.000 2.315 73 I HA 0.142 4.312 4.170 0.000 0.000 0.291 73 I C -0.140 175.985 176.117 0.013 0.000 1.006 73 I CA -0.672 60.621 61.300 -0.011 0.000 1.265 73 I CB 1.235 39.196 38.000 -0.065 0.000 1.387 73 I HN 0.376 nan 8.210 nan 0.000 0.475 74 D N 5.755 126.196 120.400 0.069 0.000 2.508 74 D HA 0.019 4.660 4.640 0.000 0.000 0.224 74 D C 1.515 177.888 176.300 0.121 0.000 1.171 74 D CA 0.146 54.228 54.000 0.137 0.000 1.006 74 D CB 0.841 41.810 40.800 0.281 0.000 1.073 74 D HN 0.679 nan 8.370 nan 0.000 0.513 75 T N -0.612 113.984 114.554 0.071 0.000 2.851 75 T HA -0.185 4.165 4.350 0.000 0.000 0.262 75 T C 1.811 176.635 174.700 0.208 0.000 1.043 75 T CA 0.674 62.837 62.100 0.105 0.000 1.140 75 T CB 0.127 69.084 68.868 0.150 0.000 0.872 75 T HN 0.289 nan 8.240 nan 0.000 0.446 76 K N 0.385 120.840 120.400 0.092 0.000 2.034 76 K HA -0.263 4.057 4.320 0.000 0.000 0.214 76 K C 2.009 178.643 176.600 0.057 0.000 1.051 76 K CA 2.063 58.363 56.287 0.023 0.000 0.931 76 K CB -0.704 31.644 32.500 -0.255 0.000 0.715 76 K HN 0.463 nan 8.250 nan 0.000 0.446 77 Y N -0.480 119.903 120.300 0.139 0.000 2.242 77 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 77 Y C 2.424 178.367 175.900 0.071 0.000 1.137 77 Y CA 1.269 59.425 58.100 0.093 0.000 1.181 77 Y CB -1.128 37.376 38.460 0.074 0.000 0.989 77 Y HN 0.248 nan 8.280 nan 0.000 0.527 78 Y N -0.953 119.397 120.300 0.084 0.000 2.128 78 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 78 Y C 1.842 177.655 175.900 -0.145 0.000 1.154 78 Y CA 1.382 59.412 58.100 -0.117 0.000 1.149 78 Y CB -0.955 37.307 38.460 -0.329 0.000 0.976 78 Y HN 0.148 nan 8.280 nan 0.000 0.505 79 W N 0.786 122.010 121.300 -0.127 0.000 2.402 79 W HA -0.080 4.580 4.660 0.000 0.000 0.286 79 W C 2.562 178.997 176.519 -0.141 0.000 1.221 79 W CA 1.036 58.256 57.345 -0.207 0.000 1.257 79 W CB -0.101 29.352 29.460 -0.012 0.000 1.120 79 W HN -0.057 nan 8.180 nan 0.000 0.551 80 K N 0.221 120.716 120.400 0.158 0.000 2.057 80 K HA -0.151 4.169 4.320 0.000 0.000 0.206 80 K C 2.243 178.874 176.600 0.052 0.000 1.050 80 K CA 1.364 57.722 56.287 0.118 0.000 0.935 80 K CB -0.399 32.192 32.500 0.152 0.000 0.715 80 K HN 0.092 nan 8.250 nan 0.000 0.439 81 A N 0.836 123.655 122.820 -0.002 0.000 1.940 81 A HA -0.157 4.163 4.320 0.000 0.000 0.219 81 A C 1.786 179.340 177.584 -0.050 0.000 1.176 81 A CA 1.320 53.337 52.037 -0.033 0.000 0.631 81 A CB -0.419 18.542 19.000 -0.066 0.000 0.814 81 A HN 0.187 nan 8.150 nan 0.000 0.446 82 L N -0.589 120.576 121.223 -0.097 0.000 2.622 82 L HA 0.149 4.489 4.340 0.000 0.000 0.233 82 L C 1.642 178.533 176.870 0.035 0.000 1.156 82 L CA 1.085 55.897 54.840 -0.047 0.000 0.866 82 L CB -0.974 41.047 42.059 -0.063 0.000 0.980 82 L HN 0.656 nan 8.230 nan 0.000 0.448 83 G N 0.057 108.882 108.800 0.041 0.000 2.225 83 G HA2 -0.281 3.680 3.960 0.000 0.000 0.264 83 G HA3 -0.281 3.680 3.960 0.000 0.000 0.264 83 G C 0.196 175.135 174.900 0.066 0.000 1.060 83 G CA 0.244 45.373 45.100 0.049 0.000 0.833 83 G HN 0.298 nan 8.290 nan 0.000 0.498 84 I N 0.946 121.576 120.570 0.100 0.000 2.498 84 I HA 0.410 4.581 4.170 0.000 0.000 0.290 84 I C 0.426 176.587 176.117 0.073 0.000 1.032 84 I CA -0.812 60.540 61.300 0.086 0.000 1.073 84 I CB 2.227 40.298 38.000 0.118 0.000 1.251 84 I HN 0.277 nan 8.210 nan 0.000 0.426 85 S N 7.274 122.988 115.700 0.023 0.000 2.430 85 S HA 0.567 5.037 4.470 0.000 0.000 0.289 85 S C -2.370 172.173 174.600 -0.095 0.000 1.143 85 S CA -1.131 57.069 58.200 -0.000 0.000 1.067 85 S CB 0.847 64.055 63.200 0.014 0.000 0.964 85 S HN 0.354 nan 8.310 nan 0.000 0.485 86 P HA 0.337 nan 4.420 nan 0.000 0.281 86 P C 0.082 177.122 177.300 -0.434 0.000 1.281 86 P CA -0.790 62.090 63.100 -0.367 0.000 0.811 86 P CB 0.783 32.399 31.700 -0.141 0.000 1.154 87 F N -0.062 119.352 119.950 -0.893 0.000 2.446 87 F HA 0.123 4.650 4.527 0.000 0.000 0.292 87 F C 0.882 176.369 175.800 -0.522 0.000 1.096 87 F CA 0.515 58.023 58.000 -0.821 0.000 1.438 87 F CB -0.295 38.024 39.000 -1.135 0.000 1.107 87 F HN 0.282 nan 8.300 nan 0.000 0.546 88 H N 0.286 119.267 119.070 -0.148 0.000 2.481 88 H HA 0.178 4.734 4.556 0.000 0.000 0.339 88 H C 1.003 176.193 175.328 -0.231 0.000 1.131 88 H CA -0.429 55.513 56.048 -0.177 0.000 1.301 88 H CB 0.932 30.705 29.762 0.017 0.000 1.476 88 H HN 0.025 nan 8.280 nan 0.000 0.529 89 E N 1.347 121.434 120.200 -0.188 0.000 2.107 89 E HA -0.051 4.299 4.350 0.000 0.000 0.191 89 E C 0.040 176.527 176.600 -0.190 0.000 0.982 89 E CA 1.180 57.426 56.400 -0.256 0.000 0.809 89 E CB 0.165 29.669 29.700 -0.325 0.000 0.756 89 E HN 0.778 nan 8.360 nan 0.000 0.459 90 H N -2.765 116.258 119.070 -0.077 0.000 2.888 90 H HA 0.654 5.210 4.556 0.000 0.000 0.267 90 H C -1.463 173.718 175.328 -0.246 0.000 1.482 90 H CA -0.679 55.296 56.048 -0.123 0.000 1.165 90 H CB 0.741 30.442 29.762 -0.103 0.000 1.866 90 H HN -0.001 nan 8.280 nan 0.000 0.599 91 A N 0.363 123.124 122.820 -0.099 0.000 2.356 91 A HA 0.631 4.951 4.320 0.000 0.000 0.310 91 A C -0.913 176.628 177.584 -0.072 0.000 1.075 91 A CA -0.615 51.150 52.037 -0.453 0.000 0.746 91 A CB 1.062 19.463 19.000 -0.998 0.000 1.221 91 A HN 0.745 nan 8.150 nan 0.000 0.443 92 E N 1.012 121.229 120.200 0.028 0.000 2.312 92 E HA 0.708 5.058 4.350 0.000 0.000 0.267 92 E C -1.479 175.186 176.600 0.109 0.000 0.894 92 E CA -1.035 55.398 56.400 0.056 0.000 0.773 92 E CB 2.184 31.895 29.700 0.018 0.000 1.241 92 E HN 0.242 nan 8.360 nan 0.000 0.432 93 V N 1.566 121.550 119.914 0.117 0.000 2.447 93 V HA 0.244 4.364 4.120 0.000 0.000 0.292 93 V C -0.569 175.665 176.094 0.233 0.000 1.021 93 V CA -0.896 61.521 62.300 0.196 0.000 0.850 93 V CB 1.512 33.465 31.823 0.218 0.000 1.005 93 V HN 0.559 nan 8.190 nan 0.000 0.426 94 V N 6.757 126.794 119.914 0.205 0.000 2.370 94 V HA 0.702 4.823 4.120 0.000 0.000 0.283 94 V C -0.414 175.861 176.094 0.302 0.000 1.023 94 V CA -0.347 62.058 62.300 0.176 0.000 0.857 94 V CB 1.008 32.907 31.823 0.127 0.000 0.985 94 V HN 0.824 nan 8.190 nan 0.000 0.443 95 F N 1.589 121.635 119.950 0.161 0.000 2.668 95 F HA 0.689 5.216 4.527 0.000 0.000 0.309 95 F C -0.342 175.550 175.800 0.153 0.000 1.117 95 F CA -0.873 57.218 58.000 0.150 0.000 0.951 95 F CB 1.500 40.591 39.000 0.151 0.000 1.323 95 F HN 0.183 nan 8.300 nan 0.000 0.451 96 T N 2.985 117.685 114.554 0.245 0.000 2.747 96 T HA 0.650 5.000 4.350 0.000 0.000 0.301 96 T C 0.365 175.209 174.700 0.240 0.000 0.952 96 T CA -0.066 62.108 62.100 0.122 0.000 0.983 96 T CB 0.466 69.408 68.868 0.124 0.000 0.930 96 T HN 0.911 nan 8.240 nan 0.000 0.494 97 A N 3.865 126.702 122.820 0.028 0.000 2.280 97 A HA 0.566 4.886 4.320 0.000 0.000 0.268 97 A C 1.210 178.797 177.584 0.005 0.000 1.111 97 A CA -0.390 51.613 52.037 -0.057 0.000 0.814 97 A CB -0.109 18.521 19.000 -0.617 0.000 1.093 97 A HN 0.885 nan 8.150 nan 0.000 0.498 98 N N -0.353 118.399 118.700 0.087 0.000 3.401 98 N HA -0.325 4.415 4.740 0.000 0.000 0.217 98 N C 0.626 176.235 175.510 0.166 0.000 0.158 98 N CA 2.474 55.611 53.050 0.145 0.000 3.479 98 N CB -1.322 37.116 38.487 -0.080 0.000 1.108 98 N HN 0.900 nan 8.380 nan 0.000 0.294 99 D N -1.739 118.722 120.400 0.102 0.000 3.574 99 D HA -0.229 4.411 4.640 0.000 0.000 0.153 99 D C 0.391 176.731 176.300 0.066 0.000 0.965 99 D CA 2.231 56.281 54.000 0.083 0.000 1.047 99 D CB -1.507 39.358 40.800 0.108 0.000 0.492 99 D HN 0.641 nan 8.370 nan 0.000 0.492 100 S N 1.139 116.877 115.700 0.063 0.000 3.305 100 S HA 0.447 4.917 4.470 0.000 0.000 0.248 100 S C 0.692 175.326 174.600 0.056 0.000 1.288 100 S CA 0.594 58.823 58.200 0.048 0.000 1.249 100 S CB -0.486 62.736 63.200 0.037 0.000 1.116 100 S HN 1.143 nan 8.310 nan 0.000 0.465 101 G N 1.971 110.815 108.800 0.073 0.000 2.326 101 G HA2 0.198 4.158 3.960 0.000 0.000 0.478 101 G HA3 0.198 4.158 3.960 0.000 0.000 0.478 101 G C -2.489 172.497 174.900 0.142 0.000 1.551 101 G CA -0.491 44.660 45.100 0.086 0.000 0.946 101 G HN 0.047 nan 8.290 nan 0.000 0.671 102 P HA -0.130 nan 4.420 nan 0.000 0.218 102 P C 1.394 178.877 177.300 0.304 0.000 1.149 102 P CA 0.773 64.022 63.100 0.249 0.000 0.817 102 P CB 0.174 31.993 31.700 0.199 0.000 0.785 103 R N -0.856 119.744 120.500 0.166 0.000 3.283 103 R HA -0.183 4.157 4.340 0.000 0.000 0.658 103 R C 0.247 176.612 176.300 0.109 0.000 0.241 103 R CA 1.307 57.455 56.100 0.080 0.000 2.017 103 R CB -0.946 29.335 30.300 -0.032 0.000 0.771 103 R HN 0.185 nan 8.270 nan 0.000 0.654 104 R N -0.151 120.348 120.500 -0.001 0.000 2.564 104 R HA 0.365 4.705 4.340 0.000 0.000 0.284 104 R C -1.556 174.696 176.300 -0.080 0.000 1.031 104 R CA -0.616 55.507 56.100 0.038 0.000 0.904 104 R CB 1.361 31.664 30.300 0.005 0.000 1.199 104 R HN 0.410 nan 8.270 nan 0.000 0.443 105 Y N 0.209 120.508 120.300 -0.001 0.000 2.331 105 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 105 Y C 0.199 176.049 175.900 -0.085 0.000 0.960 105 Y CA -0.390 57.676 58.100 -0.057 0.000 1.130 105 Y CB 2.520 40.938 38.460 -0.069 0.000 1.164 105 Y HN 0.332 nan 8.280 nan 0.000 0.458 106 T N 5.240 119.805 114.554 0.019 0.000 2.792 106 T HA 0.506 4.856 4.350 0.000 0.000 0.280 106 T C -0.710 173.974 174.700 -0.027 0.000 0.990 106 T CA -0.513 61.584 62.100 -0.004 0.000 0.960 106 T CB 0.679 69.540 68.868 -0.012 0.000 0.939 106 T HN 0.199 nan 8.240 nan 0.000 0.439 107 I N 3.316 123.869 120.570 -0.029 0.000 2.330 107 I HA 0.570 4.740 4.170 0.000 0.000 0.289 107 I C 0.440 176.546 176.117 -0.018 0.000 1.001 107 I CA -1.258 60.025 61.300 -0.030 0.000 1.193 107 I CB 0.489 38.482 38.000 -0.011 0.000 1.345 107 I HN 0.699 nan 8.210 nan 0.000 0.461 108 A N 5.446 128.262 122.820 -0.006 0.000 2.312 108 A HA 0.968 5.288 4.320 0.000 0.000 0.328 108 A C -0.386 177.214 177.584 0.027 0.000 1.158 108 A CA -0.436 51.602 52.037 0.001 0.000 0.821 108 A CB 1.359 20.360 19.000 0.003 0.000 1.170 108 A HN 0.830 nan 8.150 nan 0.000 0.490 109 A N 0.902 123.737 122.820 0.025 0.000 2.520 109 A HA 0.666 4.986 4.320 0.000 0.000 0.298 109 A C -1.612 176.011 177.584 0.064 0.000 1.051 109 A CA -0.368 51.708 52.037 0.065 0.000 0.690 109 A CB 1.356 20.381 19.000 0.042 0.000 1.281 109 A HN 1.718 nan 8.150 nan 0.000 0.402 110 L N 2.670 123.967 121.223 0.122 0.000 2.376 110 L HA 0.761 5.102 4.340 0.000 0.000 0.275 110 L C -1.409 175.593 176.870 0.220 0.000 0.987 110 L CA -0.266 54.653 54.840 0.131 0.000 0.828 110 L CB 1.194 43.321 42.059 0.113 0.000 1.249 110 L HN 0.640 nan 8.230 nan 0.000 0.409 111 L N 3.697 125.071 121.223 0.252 0.000 2.334 111 L HA 0.827 5.167 4.340 0.000 0.000 0.272 111 L C 0.117 177.340 176.870 0.589 0.000 1.020 111 L CA -0.396 54.708 54.840 0.440 0.000 0.812 111 L CB 1.866 44.186 42.059 0.436 0.000 1.264 111 L HN 0.627 nan 8.230 nan 0.000 0.439 112 S N 0.207 116.223 115.700 0.528 0.000 2.638 112 S HA 0.426 4.896 4.470 0.000 0.000 0.274 112 S C -2.234 172.228 174.600 -0.229 0.000 1.157 112 S CA -0.771 57.552 58.200 0.205 0.000 0.826 112 S CB 2.248 65.535 63.200 0.144 0.000 1.139 112 S HN 0.322 nan 8.310 nan 0.000 0.474 113 P HA -0.021 nan 4.420 nan 0.000 0.216 113 P C -0.013 177.011 177.300 -0.460 0.000 1.150 113 P CA 1.372 63.999 63.100 -0.788 0.000 0.837 113 P CB 0.067 31.521 31.700 -0.410 0.000 0.786 114 Y N -2.088 118.095 120.300 -0.195 0.000 2.660 114 Y HA 0.486 5.036 4.550 0.000 0.000 0.254 114 Y C 0.633 176.539 175.900 0.010 0.000 1.176 114 Y CA -0.092 57.912 58.100 -0.160 0.000 1.195 114 Y CB 0.536 38.860 38.460 -0.227 0.000 1.190 114 Y HN -0.194 nan 8.280 nan 0.000 0.535 115 S N -0.133 115.740 115.700 0.289 0.000 2.567 115 S HA 0.650 5.120 4.470 0.000 0.000 0.270 115 S C -2.096 172.768 174.600 0.440 0.000 1.152 115 S CA -0.582 57.826 58.200 0.346 0.000 0.835 115 S CB 1.009 64.309 63.200 0.165 0.000 1.115 115 S HN 0.187 nan 8.310 nan 0.000 0.459 116 Y N -0.510 119.896 120.300 0.177 0.000 2.521 116 Y HA 0.798 5.348 4.550 0.000 0.000 0.332 116 Y C -1.065 174.874 175.900 0.066 0.000 1.121 116 Y CA -0.813 57.359 58.100 0.120 0.000 1.037 116 Y CB 0.816 39.331 38.460 0.091 0.000 1.330 116 Y HN 0.424 nan 8.280 nan 0.000 0.452 117 S N 1.941 117.728 115.700 0.145 0.000 2.532 117 S HA 0.792 5.263 4.470 0.000 0.000 0.301 117 S C -0.915 173.762 174.600 0.127 0.000 1.083 117 S CA -0.839 57.385 58.200 0.041 0.000 1.025 117 S CB 2.020 65.248 63.200 0.046 0.000 1.056 117 S HN 0.849 nan 8.310 nan 0.000 0.494 118 T N 1.259 115.862 114.554 0.082 0.000 2.903 118 T HA 0.752 5.102 4.350 0.000 0.000 0.299 118 T C -1.455 173.278 174.700 0.054 0.000 1.093 118 T CA -0.281 61.884 62.100 0.107 0.000 1.002 118 T CB 1.536 70.507 68.868 0.172 0.000 1.127 118 T HN 0.612 nan 8.240 nan 0.000 0.488 119 T N 2.172 116.749 114.554 0.039 0.000 2.956 119 T HA 0.721 5.072 4.350 0.000 0.000 0.312 119 T C -1.179 173.515 174.700 -0.009 0.000 1.151 119 T CA -0.643 61.465 62.100 0.013 0.000 1.024 119 T CB 1.557 70.431 68.868 0.010 0.000 1.140 119 T HN 0.846 nan 8.240 nan 0.000 0.473 120 A N 2.024 124.827 122.820 -0.027 0.000 2.303 120 A HA 0.756 5.076 4.320 0.000 0.000 0.320 120 A C -0.545 177.001 177.584 -0.063 0.000 1.192 120 A CA -0.621 51.379 52.037 -0.062 0.000 0.821 120 A CB 0.869 19.812 19.000 -0.094 0.000 1.188 120 A HN 0.677 nan 8.150 nan 0.000 0.492 121 V N 3.989 123.862 119.914 -0.068 0.000 2.275 121 V HA 0.270 4.390 4.120 0.000 0.000 0.272 121 V C -0.222 175.799 176.094 -0.123 0.000 1.028 121 V CA -0.389 61.867 62.300 -0.074 0.000 0.810 121 V CB 1.204 33.000 31.823 -0.045 0.000 1.043 121 V HN 0.742 nan 8.190 nan 0.000 0.453 122 V N 5.734 125.536 119.914 -0.187 0.000 2.318 122 V HA 0.621 4.741 4.120 0.000 0.000 0.271 122 V C 0.116 176.087 176.094 -0.204 0.000 1.030 122 V CA 0.476 62.582 62.300 -0.325 0.000 0.844 122 V CB 1.538 33.017 31.823 -0.573 0.000 1.015 122 V HN 0.855 nan 8.190 nan 0.000 0.460 123 T N 4.735 119.197 114.554 -0.154 0.000 2.924 123 T HA 0.384 4.734 4.350 0.000 0.000 0.291 123 T C -0.231 174.425 174.700 -0.074 0.000 1.045 123 T CA -0.633 61.412 62.100 -0.092 0.000 1.015 123 T CB 1.287 70.120 68.868 -0.059 0.000 1.103 123 T HN 0.877 nan 8.240 nan 0.000 0.496 124 N N 3.036 121.707 118.700 -0.048 0.000 2.442 124 N HA 0.326 5.066 4.740 0.000 0.000 0.265 124 N C -2.210 173.292 175.510 -0.014 0.000 1.138 124 N CA -1.251 51.783 53.050 -0.028 0.000 0.956 124 N CB 0.707 39.182 38.487 -0.019 0.000 1.067 124 N HN 0.362 nan 8.380 nan 0.000 0.474 125 P HA 0.288 nan 4.420 nan 0.000 0.284 125 P C -1.572 175.732 177.300 0.006 0.000 1.253 125 P CA -0.267 62.837 63.100 0.006 0.000 0.800 125 P CB 1.170 32.883 31.700 0.021 0.000 0.961 126 K N 2.112 122.514 120.400 0.003 0.000 2.587 126 K HA 0.317 4.638 4.320 0.000 0.000 0.256 126 K C -0.469 176.131 176.600 0.000 0.000 0.974 126 K CA -0.600 55.688 56.287 0.003 0.000 0.855 126 K CB 2.241 34.742 32.500 0.000 0.000 1.292 126 K HN 0.594 nan 8.250 nan 0.000 0.444 127 E N 0.000 120.201 120.200 0.001 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 127 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440