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 2czj_1_E DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYEKGSYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 P HA -0.022 nan 4.420 nan 0.000 0.264 3 P C -0.168 177.202 177.300 0.116 0.000 1.293 3 P CA 1.721 64.828 63.100 0.012 0.000 0.763 3 P CB -0.199 31.453 31.700 -0.080 0.000 1.152 4 V N 0.036 120.042 119.914 0.153 0.000 2.739 4 V HA 0.483 4.603 4.120 0.000 0.000 0.293 4 V C -1.815 174.444 176.094 0.275 0.000 1.199 4 V CA -0.955 61.525 62.300 0.300 0.000 0.931 4 V CB 1.593 33.445 31.823 0.048 0.000 1.052 4 V HN -0.064 nan 8.190 nan 0.000 0.441 5 L N 4.245 125.660 121.223 0.319 0.000 2.393 5 L HA 0.874 5.214 4.340 0.000 0.000 0.260 5 L C -0.422 176.526 176.870 0.131 0.000 1.002 5 L CA -0.336 54.616 54.840 0.187 0.000 0.818 5 L CB 2.043 44.193 42.059 0.152 0.000 1.369 5 L HN 0.644 nan 8.230 nan 0.000 0.412 6 E N 0.644 120.892 120.200 0.081 0.000 2.446 6 E HA 0.343 4.693 4.350 0.000 0.000 0.251 6 E C -0.925 175.653 176.600 -0.037 0.000 1.087 6 E CA -0.845 55.551 56.400 -0.005 0.000 0.937 6 E CB 1.084 30.788 29.700 0.007 0.000 1.254 6 E HN 0.664 nan 8.360 nan 0.000 0.479 7 N N 0.888 119.505 118.700 -0.139 0.000 2.621 7 N HA 0.103 4.843 4.740 0.000 0.000 0.237 7 N C -0.020 175.398 175.510 -0.154 0.000 0.997 7 N CA -0.055 52.889 53.050 -0.178 0.000 0.918 7 N CB 0.545 38.782 38.487 -0.418 0.000 1.122 7 N HN 0.352 nan 8.380 nan 0.000 0.510 8 R N 1.076 121.529 120.500 -0.079 0.000 2.307 8 R HA 0.053 4.393 4.340 0.000 0.000 0.199 8 R C 1.894 178.065 176.300 -0.215 0.000 1.000 8 R CA 0.280 56.328 56.100 -0.087 0.000 1.023 8 R CB 0.248 30.562 30.300 0.023 0.000 0.908 8 R HN 0.394 nan 8.270 nan 0.000 0.473 9 R N 0.903 121.278 120.500 -0.208 0.000 2.127 9 R HA 0.076 4.416 4.340 0.000 0.000 0.217 9 R C 1.630 177.671 176.300 -0.431 0.000 1.074 9 R CA 1.413 57.363 56.100 -0.250 0.000 0.991 9 R CB 0.006 30.220 30.300 -0.144 0.000 0.895 9 R HN 0.193 nan 8.270 nan 0.000 0.450 10 A N 1.853 124.404 122.820 -0.450 0.000 1.874 10 A HA -0.071 4.249 4.320 0.000 0.000 0.214 10 A C 2.251 179.580 177.584 -0.424 0.000 1.189 10 A CA 0.916 52.650 52.037 -0.505 0.000 0.615 10 A CB -0.598 18.137 19.000 -0.441 0.000 0.830 10 A HN 0.383 nan 8.150 nan 0.000 0.443 11 R N 0.197 120.463 120.500 -0.391 0.000 2.162 11 R HA -0.277 4.063 4.340 0.000 0.000 0.245 11 R C 1.656 177.899 176.300 -0.095 0.000 1.129 11 R CA 2.449 58.423 56.100 -0.210 0.000 0.940 11 R CB -0.825 29.416 30.300 -0.097 0.000 0.875 11 R HN 0.753 nan 8.270 nan 0.000 0.437 12 H N -0.946 118.101 119.070 -0.039 0.000 2.547 12 H HA 0.145 4.701 4.556 0.000 0.000 0.266 12 H C 0.672 176.011 175.328 0.018 0.000 0.988 12 H CA 0.450 56.494 56.048 -0.007 0.000 1.147 12 H CB 0.119 29.878 29.762 -0.005 0.000 1.365 12 H HN 0.433 nan 8.280 nan 0.000 0.589 13 D N -0.154 120.231 120.400 -0.025 0.000 2.615 13 D HA 0.088 4.728 4.640 0.000 0.000 0.259 13 D C 0.483 177.044 176.300 0.434 0.000 0.999 13 D CA 0.495 54.556 54.000 0.102 0.000 0.938 13 D CB 0.779 41.536 40.800 -0.072 0.000 1.121 13 D HN 0.316 nan 8.370 nan 0.000 0.487 14 Y N -0.193 120.106 120.300 -0.001 0.000 2.773 14 Y HA 0.521 5.071 4.550 0.000 0.000 0.323 14 Y C 0.226 176.127 175.900 0.003 0.000 1.183 14 Y CA -1.223 56.885 58.100 0.015 0.000 1.144 14 Y CB 1.893 40.370 38.460 0.029 0.000 1.340 14 Y HN -0.376 nan 8.280 nan 0.000 0.531 15 E N 1.952 122.264 120.200 0.186 0.000 2.292 15 E HA 0.209 4.559 4.350 0.000 0.000 0.272 15 E C -1.409 175.233 176.600 0.071 0.000 0.881 15 E CA -0.776 55.678 56.400 0.089 0.000 0.754 15 E CB 2.536 32.274 29.700 0.063 0.000 1.201 15 E HN 0.573 nan 8.360 nan 0.000 0.425 16 I N 2.390 122.980 120.570 0.034 0.000 2.529 16 I HA 0.099 4.269 4.170 0.000 0.000 0.284 16 I C 0.109 176.231 176.117 0.008 0.000 1.082 16 I CA -0.074 61.237 61.300 0.019 0.000 1.406 16 I CB 0.484 38.477 38.000 -0.012 0.000 1.405 16 I HN 0.540 nan 8.210 nan 0.000 0.548 17 L N 4.463 125.689 121.223 0.005 0.000 2.265 17 L HA 0.327 4.667 4.340 0.000 0.000 0.195 17 L C 0.997 177.842 176.870 -0.042 0.000 1.083 17 L CA 1.454 56.289 54.840 -0.008 0.000 0.798 17 L CB -0.351 41.712 42.059 0.007 0.000 0.989 17 L HN 0.716 nan 8.230 nan 0.000 0.472 18 E N -1.777 118.382 120.200 -0.068 0.000 2.393 18 E HA 0.629 4.979 4.350 0.000 0.000 0.265 18 E C -1.028 175.467 176.600 -0.175 0.000 0.941 18 E CA -0.529 55.774 56.400 -0.161 0.000 0.801 18 E CB 1.965 31.517 29.700 -0.247 0.000 1.313 18 E HN 0.049 nan 8.360 nan 0.000 0.435 19 T N -0.985 113.406 114.554 -0.272 0.000 3.109 19 T HA 0.560 4.910 4.350 0.000 0.000 0.311 19 T C -1.282 173.281 174.700 -0.229 0.000 1.011 19 T CA -0.745 61.251 62.100 -0.173 0.000 1.026 19 T CB 0.034 68.843 68.868 -0.099 0.000 1.047 19 T HN 0.234 nan 8.240 nan 0.000 0.448 20 Y N 0.834 121.111 120.300 -0.039 0.000 2.568 20 Y HA 0.714 5.264 4.550 0.000 0.000 0.327 20 Y C 0.670 176.534 175.900 -0.059 0.000 1.163 20 Y CA -1.190 56.879 58.100 -0.051 0.000 1.219 20 Y CB 1.412 39.833 38.460 -0.065 0.000 1.308 20 Y HN 0.704 nan 8.280 nan 0.000 0.503 21 E N 0.637 120.911 120.200 0.123 0.000 2.248 21 E HA 0.763 5.113 4.350 0.000 0.000 0.267 21 E C -1.756 174.845 176.600 0.002 0.000 0.877 21 E CA -0.904 55.519 56.400 0.038 0.000 0.759 21 E CB 1.576 31.304 29.700 0.046 0.000 1.182 21 E HN 0.695 nan 8.360 nan 0.000 0.418 22 A N 2.905 125.704 122.820 -0.036 0.000 2.402 22 A HA 0.631 4.951 4.320 0.000 0.000 0.291 22 A C -0.051 177.487 177.584 -0.077 0.000 1.051 22 A CA -0.263 51.733 52.037 -0.067 0.000 0.716 22 A CB 1.441 20.384 19.000 -0.095 0.000 1.223 22 A HN 0.626 nan 8.150 nan 0.000 0.425 23 G N 1.711 110.463 108.800 -0.081 0.000 2.554 23 G HA2 0.476 4.436 3.960 0.000 0.000 0.238 23 G HA3 0.476 4.436 3.960 0.000 0.000 0.238 23 G C 0.263 175.100 174.900 -0.106 0.000 1.259 23 G CA -0.068 44.973 45.100 -0.097 0.000 0.843 23 G HN 1.088 nan 8.290 nan 0.000 0.582 24 I N -0.822 119.684 120.570 -0.107 0.000 2.648 24 I HA 0.678 4.848 4.170 0.000 0.000 0.304 24 I C 0.169 176.233 176.117 -0.089 0.000 1.009 24 I CA -1.402 59.836 61.300 -0.102 0.000 1.114 24 I CB 2.073 40.017 38.000 -0.093 0.000 1.293 24 I HN 0.491 nan 8.210 nan 0.000 0.449 25 A N 6.641 129.412 122.820 -0.082 0.000 2.798 25 A HA 0.618 4.938 4.320 0.000 0.000 0.316 25 A C 0.025 177.593 177.584 -0.026 0.000 1.506 25 A CA -0.475 51.530 52.037 -0.053 0.000 1.162 25 A CB -0.452 18.513 19.000 -0.059 0.000 1.138 25 A HN 0.686 nan 8.150 nan 0.000 0.532 26 L N 0.531 121.739 121.223 -0.026 0.000 2.440 26 L HA 0.527 4.867 4.340 0.000 0.000 0.262 26 L C 0.995 177.871 176.870 0.010 0.000 1.072 26 L CA -0.814 54.017 54.840 -0.014 0.000 0.798 26 L CB 0.675 42.714 42.059 -0.033 0.000 1.307 26 L HN 0.454 nan 8.230 nan 0.000 0.475 27 K N -0.598 119.814 120.400 0.020 0.000 2.367 27 K HA 0.324 4.644 4.320 0.000 0.000 0.198 27 K C 0.778 177.407 176.600 0.048 0.000 1.132 27 K CA 0.735 57.042 56.287 0.034 0.000 0.941 27 K CB 0.750 33.271 32.500 0.035 0.000 1.052 27 K HN 0.860 nan 8.250 nan 0.000 0.507 28 G N -0.523 108.310 108.800 0.055 0.000 3.876 28 G HA2 -0.258 3.702 3.960 0.000 0.000 0.203 28 G HA3 -0.258 3.702 3.960 0.000 0.000 0.203 28 G C 1.316 176.269 174.900 0.088 0.000 1.162 28 G CA 0.434 45.579 45.100 0.075 0.000 0.903 28 G HN 0.208 nan 8.290 nan 0.000 0.390 29 T N 0.006 114.614 114.554 0.089 0.000 2.812 29 T HA 0.082 4.432 4.350 0.000 0.000 0.264 29 T C 1.840 176.565 174.700 0.042 0.000 1.042 29 T CA 1.947 64.111 62.100 0.106 0.000 1.140 29 T CB -0.329 68.609 68.868 0.117 0.000 0.870 29 T HN 0.490 nan 8.240 nan 0.000 0.445 30 E N 1.145 121.360 120.200 0.024 0.000 2.097 30 E HA -0.116 4.234 4.350 0.000 0.000 0.196 30 E C 2.435 179.036 176.600 0.001 0.000 1.000 30 E CA 1.482 57.874 56.400 -0.014 0.000 0.804 30 E CB -0.599 29.092 29.700 -0.016 0.000 0.740 30 E HN 0.439 nan 8.360 nan 0.000 0.454 31 V N 1.795 121.740 119.914 0.052 0.000 2.332 31 V HA -0.271 3.849 4.120 0.000 0.000 0.248 31 V C 2.245 178.413 176.094 0.125 0.000 1.055 31 V CA 1.711 64.104 62.300 0.155 0.000 1.038 31 V CB -0.537 31.403 31.823 0.195 0.000 0.651 31 V HN 0.182 nan 8.190 nan 0.000 0.450 32 K N 0.797 121.205 120.400 0.014 0.000 2.026 32 K HA -0.168 4.152 4.320 0.000 0.000 0.208 32 K C 2.596 179.034 176.600 -0.270 0.000 1.048 32 K CA 1.821 58.028 56.287 -0.133 0.000 0.929 32 K CB -0.507 31.907 32.500 -0.144 0.000 0.713 32 K HN 0.630 nan 8.250 nan 0.000 0.439 33 S N 1.458 117.024 115.700 -0.224 0.000 2.383 33 S HA -0.141 4.329 4.470 0.000 0.000 0.229 33 S C 2.129 176.630 174.600 -0.166 0.000 1.030 33 S CA 1.033 59.088 58.200 -0.242 0.000 1.002 33 S CB -0.553 62.541 63.200 -0.177 0.000 0.829 33 S HN 0.215 nan 8.310 nan 0.000 0.467 34 L N 0.678 121.865 121.223 -0.060 0.000 2.005 34 L HA 0.058 4.398 4.340 0.000 0.000 0.207 34 L C 3.051 179.947 176.870 0.043 0.000 1.072 34 L CA 1.244 56.111 54.840 0.045 0.000 0.744 34 L CB -0.676 41.508 42.059 0.208 0.000 0.895 34 L HN 0.211 nan 8.230 nan 0.000 0.433 35 R N 0.388 120.882 120.500 -0.010 0.000 2.371 35 R HA -0.103 4.237 4.340 0.000 0.000 0.226 35 R C 1.414 177.624 176.300 -0.151 0.000 1.132 35 R CA 0.837 56.836 56.100 -0.168 0.000 1.027 35 R CB -0.433 29.701 30.300 -0.276 0.000 0.848 35 R HN 0.455 nan 8.270 nan 0.000 0.479 36 A N -0.040 122.690 122.820 -0.151 0.000 3.669 36 A HA 0.525 4.845 4.320 0.000 0.000 0.190 36 A C 0.798 178.332 177.584 -0.083 0.000 1.964 36 A CA 0.615 52.564 52.037 -0.147 0.000 1.580 36 A CB 0.090 18.959 19.000 -0.217 0.000 1.200 36 A HN 0.269 nan 8.150 nan 0.000 0.359 37 G N -1.024 107.727 108.800 -0.082 0.000 3.246 37 G HA2 0.284 4.244 3.960 0.000 0.000 0.234 37 G HA3 0.284 4.244 3.960 0.000 0.000 0.234 37 G C -0.443 174.431 174.900 -0.042 0.000 3.750 37 G CA 0.238 45.307 45.100 -0.051 0.000 0.588 37 G HN 0.487 nan 8.290 nan 0.000 0.345 38 K N 0.701 121.065 120.400 -0.059 0.000 3.054 38 K HA 0.405 4.725 4.320 0.000 0.000 0.203 38 K C 0.462 177.043 176.600 -0.031 0.000 1.126 38 K CA -0.090 56.184 56.287 -0.022 0.000 1.023 38 K CB 1.026 33.530 32.500 0.006 0.000 0.722 38 K HN 0.603 nan 8.250 nan 0.000 0.441 39 V N -0.931 118.913 119.914 -0.117 0.000 2.834 39 V HA 0.669 4.789 4.120 0.000 0.000 0.313 39 V C -0.806 175.165 176.094 -0.205 0.000 1.060 39 V CA -0.549 61.622 62.300 -0.215 0.000 0.989 39 V CB 1.707 33.330 31.823 -0.333 0.000 1.041 39 V HN 0.269 nan 8.190 nan 0.000 0.459 40 D N 1.599 121.868 120.400 -0.217 0.000 2.661 40 D HA 0.349 4.989 4.640 0.000 0.000 0.228 40 D C -0.773 175.291 176.300 -0.393 0.000 1.210 40 D CA -0.479 53.362 54.000 -0.264 0.000 0.826 40 D CB 1.901 42.673 40.800 -0.046 0.000 1.542 40 D HN 0.390 nan 8.370 nan 0.000 0.447 41 F N -0.107 119.809 119.950 -0.056 0.000 2.639 41 F HA 0.149 4.676 4.527 0.000 0.000 0.300 41 F C 1.366 177.066 175.800 -0.167 0.000 1.109 41 F CA -0.275 57.655 58.000 -0.116 0.000 1.335 41 F CB 0.483 39.392 39.000 -0.152 0.000 1.014 41 F HN 0.117 nan 8.300 nan 0.000 0.537 42 T N 0.846 115.400 114.554 -0.000 0.000 2.771 42 T HA 0.354 4.704 4.350 0.000 0.000 0.277 42 T C 1.131 175.774 174.700 -0.095 0.000 0.919 42 T CA 1.300 63.370 62.100 -0.051 0.000 1.163 42 T CB -0.204 68.644 68.868 -0.032 0.000 0.876 42 T HN 0.729 nan 8.240 nan 0.000 0.545 43 G N 3.408 112.079 108.800 -0.214 0.000 2.234 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 43 G C 0.407 174.973 174.900 -0.558 0.000 0.997 43 G CA 0.029 44.945 45.100 -0.307 0.000 0.623 43 G HN 1.053 nan 8.290 nan 0.000 0.514 44 S N 0.811 116.307 115.700 -0.342 0.000 2.545 44 S HA 0.802 5.272 4.470 0.000 0.000 0.275 44 S C -0.128 174.313 174.600 -0.265 0.000 1.299 44 S CA 0.061 58.169 58.200 -0.154 0.000 1.048 44 S CB 1.068 64.312 63.200 0.074 0.000 0.938 44 S HN 0.979 nan 8.310 nan 0.000 0.496 45 F N -0.450 119.544 119.950 0.073 0.000 2.869 45 F HA 0.881 5.408 4.527 0.000 0.000 0.325 45 F C -0.014 175.777 175.800 -0.014 0.000 1.184 45 F CA -1.653 56.368 58.000 0.035 0.000 0.951 45 F CB 0.705 39.737 39.000 0.052 0.000 1.421 45 F HN 0.805 nan 8.300 nan 0.000 0.501 46 A N 0.524 123.430 122.820 0.144 0.000 2.356 46 A HA 0.949 5.269 4.320 0.000 0.000 0.323 46 A C -1.066 176.352 177.584 -0.277 0.000 1.119 46 A CA -0.726 51.287 52.037 -0.039 0.000 0.790 46 A CB 1.689 20.648 19.000 -0.069 0.000 1.273 46 A HN 0.709 nan 8.150 nan 0.000 0.452 47 R N 0.013 120.307 120.500 -0.345 0.000 2.698 47 R HA 0.637 4.977 4.340 0.000 0.000 0.275 47 R C -1.908 174.082 176.300 -0.516 0.000 1.001 47 R CA -0.981 54.704 56.100 -0.691 0.000 0.896 47 R CB 0.941 31.043 30.300 -0.331 0.000 1.218 47 R HN 0.617 nan 8.270 nan 0.000 0.462 48 F N 1.656 121.639 119.950 0.055 0.000 2.335 48 F HA 0.416 4.943 4.527 0.000 0.000 0.365 48 F C 1.372 177.204 175.800 0.053 0.000 1.122 48 F CA -1.107 56.938 58.000 0.075 0.000 1.151 48 F CB 0.745 39.765 39.000 0.033 0.000 1.282 48 F HN 0.699 nan 8.300 nan 0.000 0.513 49 E N 1.185 121.518 120.200 0.222 0.000 2.106 49 E HA -0.206 4.144 4.350 0.000 0.000 0.192 49 E C 0.641 177.295 176.600 0.089 0.000 0.984 49 E CA 1.895 58.346 56.400 0.085 0.000 0.806 49 E CB 0.317 29.954 29.700 -0.105 0.000 0.750 49 E HN 0.844 nan 8.360 nan 0.000 0.458 50 D N -2.250 118.225 120.400 0.126 0.000 3.051 50 D HA 0.105 4.745 4.640 0.000 0.000 0.216 50 D C 1.338 177.698 176.300 0.101 0.000 1.454 50 D CA 0.831 54.884 54.000 0.088 0.000 1.400 50 D CB -0.243 40.602 40.800 0.075 0.000 0.975 50 D HN 0.058 nan 8.370 nan 0.000 0.212 51 G N -0.682 108.188 108.800 0.116 0.000 2.958 51 G HA2 0.184 4.144 3.960 0.000 0.000 0.225 51 G HA3 0.184 4.144 3.960 0.000 0.000 0.225 51 G C -0.190 174.784 174.900 0.124 0.000 1.036 51 G CA -0.209 44.942 45.100 0.086 0.000 0.880 51 G HN 0.439 nan 8.290 nan 0.000 0.557 52 E N 0.340 120.649 120.200 0.182 0.000 2.283 52 E HA 0.578 4.928 4.350 0.000 0.000 0.271 52 E C -1.322 175.424 176.600 0.243 0.000 1.031 52 E CA -0.907 55.592 56.400 0.165 0.000 0.868 52 E CB 2.517 32.344 29.700 0.212 0.000 1.094 52 E HN 0.039 nan 8.360 nan 0.000 0.401 53 L N 2.698 123.952 121.223 0.052 0.000 2.272 53 L HA 0.313 4.653 4.340 0.000 0.000 0.289 53 L C -1.731 175.098 176.870 -0.069 0.000 1.032 53 L CA -0.551 54.314 54.840 0.042 0.000 0.810 53 L CB 0.388 42.421 42.059 -0.043 0.000 1.205 53 L HN 0.457 nan 8.230 nan 0.000 0.422 54 Y N 5.573 125.832 120.300 -0.068 0.000 2.388 54 Y HA 0.397 4.947 4.550 0.000 0.000 0.328 54 Y C -0.076 175.792 175.900 -0.052 0.000 0.963 54 Y CA -0.742 57.331 58.100 -0.046 0.000 1.240 54 Y CB 1.428 39.874 38.460 -0.023 0.000 1.118 54 Y HN 0.502 nan 8.280 nan 0.000 0.484 55 L N 4.252 125.513 121.223 0.062 0.000 2.490 55 L HA 0.156 4.496 4.340 0.000 0.000 0.274 55 L C -0.170 176.761 176.870 0.101 0.000 1.201 55 L CA 0.625 55.503 54.840 0.063 0.000 0.869 55 L CB 0.341 42.431 42.059 0.051 0.000 1.123 55 L HN 0.658 nan 8.230 nan 0.000 0.484 56 E N 3.064 123.335 120.200 0.119 0.000 2.336 56 E HA 0.209 4.559 4.350 0.000 0.000 0.267 56 E C -0.104 176.583 176.600 0.146 0.000 0.906 56 E CA -0.651 55.822 56.400 0.121 0.000 0.781 56 E CB 1.657 31.418 29.700 0.101 0.000 1.261 56 E HN 0.695 nan 8.360 nan 0.000 0.436 57 N N 0.398 119.167 118.700 0.114 0.000 2.878 57 N HA -0.195 4.545 4.740 0.000 0.000 0.247 57 N C -0.936 174.619 175.510 0.074 0.000 1.021 57 N CA 0.455 53.566 53.050 0.102 0.000 0.873 57 N CB -1.256 37.305 38.487 0.123 0.000 1.128 57 N HN 0.350 nan 8.380 nan 0.000 0.571 58 L N 1.579 122.836 121.223 0.057 0.000 2.369 58 L HA 0.418 4.758 4.340 0.000 0.000 0.279 58 L C -0.373 176.486 176.870 -0.019 0.000 1.108 58 L CA -0.600 54.230 54.840 -0.016 0.000 0.852 58 L CB -0.090 41.951 42.059 -0.030 0.000 1.169 58 L HN 0.196 nan 8.230 nan 0.000 0.452 59 Y N 6.839 127.051 120.300 -0.147 0.000 2.326 59 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 59 Y C -0.072 175.739 175.900 -0.149 0.000 1.023 59 Y CA -1.394 56.636 58.100 -0.116 0.000 1.143 59 Y CB 0.880 39.281 38.460 -0.098 0.000 1.183 59 Y HN 0.646 nan 8.280 nan 0.000 0.485 60 I N 4.314 124.343 120.570 -0.903 0.000 2.668 60 I HA 0.598 4.768 4.170 0.000 0.000 0.276 60 I C 0.038 175.692 176.117 -0.772 0.000 1.139 60 I CA -1.183 59.692 61.300 -0.708 0.000 1.133 60 I CB 0.838 38.629 38.000 -0.348 0.000 1.327 60 I HN 0.808 nan 8.210 nan 0.000 0.520 61 A N 6.593 128.836 122.820 -0.962 0.000 2.520 61 A HA 0.043 4.363 4.320 0.000 0.000 0.279 61 A C -0.987 176.487 177.584 -0.184 0.000 1.031 61 A CA -0.311 51.485 52.037 -0.402 0.000 0.943 61 A CB -0.707 18.236 19.000 -0.096 0.000 0.899 61 A HN 0.695 nan 8.150 nan 0.000 0.508 62 P HA -0.199 nan 4.420 nan 0.000 0.228 62 P C 0.172 177.499 177.300 0.044 0.000 1.153 62 P CA 2.210 65.300 63.100 -0.017 0.000 0.897 62 P CB -0.120 31.598 31.700 0.031 0.000 0.782 63 Y N -4.611 115.604 120.300 -0.141 0.000 2.827 63 Y HA -0.001 4.549 4.550 0.000 0.000 0.389 63 Y C -0.092 175.718 175.900 -0.150 0.000 1.157 63 Y CA -0.922 57.062 58.100 -0.193 0.000 1.426 63 Y CB 0.277 38.522 38.460 -0.359 0.000 1.477 63 Y HN -0.268 nan 8.280 nan 0.000 0.532 64 E N 3.080 123.545 120.200 0.442 0.000 3.190 64 E HA 0.062 4.412 4.350 0.000 0.000 0.249 64 E C 1.009 177.727 176.600 0.196 0.000 1.067 64 E CA 0.245 56.771 56.400 0.209 0.000 0.919 64 E CB 0.066 29.817 29.700 0.085 0.000 3.128 64 E HN 0.626 nan 8.360 nan 0.000 0.585 65 K N 1.082 121.581 120.400 0.165 0.000 2.108 65 K HA -0.252 4.068 4.320 0.000 0.000 0.217 65 K C 1.093 177.732 176.600 0.065 0.000 0.846 65 K CA 2.319 58.678 56.287 0.120 0.000 1.014 65 K CB -0.999 31.590 32.500 0.149 0.000 0.896 65 K HN 0.286 nan 8.250 nan 0.000 0.552 66 G N 1.376 110.208 108.800 0.052 0.000 4.782 66 G HA2 0.371 4.331 3.960 0.000 0.000 0.327 66 G HA3 0.371 4.331 3.960 0.000 0.000 0.327 66 G C -0.344 174.105 174.900 -0.751 0.000 1.466 66 G CA -0.157 44.848 45.100 -0.159 0.000 1.017 66 G HN 0.608 nan 8.290 nan 0.000 0.543 67 S N 0.409 115.643 115.700 -0.777 0.000 2.634 67 S HA 0.756 5.226 4.470 0.000 0.000 0.254 67 S C -0.011 174.079 174.600 -0.850 0.000 1.299 67 S CA 0.121 57.558 58.200 -1.272 0.000 0.974 67 S CB 0.515 63.489 63.200 -0.377 0.000 1.001 67 S HN 1.377 nan 8.310 nan 0.000 0.584 68 Y N -4.681 115.417 120.300 -0.337 0.000 2.932 68 Y HA 0.593 5.143 4.550 0.000 0.000 0.384 68 Y C -0.467 175.400 175.900 -0.054 0.000 1.193 68 Y CA -1.541 56.458 58.100 -0.168 0.000 1.161 68 Y CB 0.132 38.481 38.460 -0.185 0.000 1.500 68 Y HN 0.989 nan 8.280 nan 0.000 0.463 69 A N 2.799 125.754 122.820 0.223 0.000 2.550 69 A HA 0.127 4.447 4.320 0.000 0.000 0.273 69 A C -0.134 177.550 177.584 0.166 0.000 1.017 69 A CA 0.877 53.005 52.037 0.151 0.000 0.910 69 A CB -1.180 17.884 19.000 0.106 0.000 0.891 69 A HN 0.665 nan 8.150 nan 0.000 0.507 70 N N 0.787 119.554 118.700 0.112 0.000 3.100 70 N HA 0.697 5.437 4.740 0.000 0.000 0.309 70 N C -0.495 175.057 175.510 0.070 0.000 1.404 70 N CA -0.106 53.004 53.050 0.100 0.000 0.727 70 N CB 0.654 39.188 38.487 0.078 0.000 1.627 70 N HN 0.419 nan 8.380 nan 0.000 0.464 71 V N 0.105 120.050 119.914 0.051 0.000 3.216 71 V HA 0.098 4.218 4.120 0.000 0.000 0.302 71 V C -1.142 174.973 176.094 0.036 0.000 1.286 71 V CA -0.906 61.419 62.300 0.042 0.000 1.048 71 V CB 1.997 33.843 31.823 0.040 0.000 1.081 71 V HN 0.622 nan 8.190 nan 0.000 0.442 72 D N 3.013 123.438 120.400 0.040 0.000 5.758 72 D HA -0.092 4.548 4.640 0.000 0.000 0.222 72 D C -1.552 174.778 176.300 0.050 0.000 1.450 72 D CA -0.015 54.014 54.000 0.048 0.000 0.892 72 D CB 0.689 41.514 40.800 0.041 0.000 1.395 72 D HN 0.262 nan 8.370 nan 0.000 0.804 73 P HA -0.195 nan 4.420 nan 0.000 0.218 73 P C -0.290 177.059 177.300 0.082 0.000 1.154 73 P CA 1.370 64.514 63.100 0.072 0.000 0.872 73 P CB 0.239 32.130 31.700 0.319 0.000 0.790 74 R N -0.528 120.058 120.500 0.143 0.000 2.575 74 R HA 0.384 4.724 4.340 0.000 0.000 0.281 74 R C -0.087 176.255 176.300 0.069 0.000 1.272 74 R CA -0.556 55.614 56.100 0.116 0.000 1.417 74 R CB 0.711 31.095 30.300 0.141 0.000 1.121 74 R HN -0.077 nan 8.270 nan 0.000 0.583 75 R N 1.931 122.460 120.500 0.048 0.000 2.589 75 R HA 0.179 4.519 4.340 0.000 0.000 0.293 75 R C -0.687 175.648 176.300 0.057 0.000 0.963 75 R CA -1.037 55.090 56.100 0.046 0.000 0.905 75 R CB 0.856 31.180 30.300 0.039 0.000 1.144 75 R HN 0.301 nan 8.270 nan 0.000 0.459 76 K N 3.686 124.124 120.400 0.062 0.000 2.315 76 K HA 0.114 4.434 4.320 0.000 0.000 0.281 76 K C -0.539 176.160 176.600 0.165 0.000 1.086 76 K CA 0.398 56.742 56.287 0.095 0.000 1.042 76 K CB 0.171 32.692 32.500 0.034 0.000 0.949 76 K HN 0.304 nan 8.250 nan 0.000 0.450 77 R N 2.645 123.232 120.500 0.146 0.000 2.346 77 R HA 0.160 4.500 4.340 0.000 0.000 0.311 77 R C -0.039 176.314 176.300 0.089 0.000 0.983 77 R CA -0.924 55.247 56.100 0.118 0.000 0.880 77 R CB 1.417 31.739 30.300 0.038 0.000 1.100 77 R HN 0.577 nan 8.270 nan 0.000 0.453 78 K N 2.861 123.239 120.400 -0.037 0.000 2.156 78 K HA 0.207 4.527 4.320 0.000 0.000 0.242 78 K C -0.803 175.611 176.600 -0.310 0.000 1.033 78 K CA -0.031 55.931 56.287 -0.542 0.000 0.878 78 K CB 0.542 32.573 32.500 -0.782 0.000 1.057 78 K HN 0.415 nan 8.250 nan 0.000 0.505 79 L N 1.858 122.863 121.223 -0.363 0.000 2.409 79 L HA 0.398 4.738 4.340 0.000 0.000 0.262 79 L C -1.303 175.439 176.870 -0.213 0.000 0.992 79 L CA -1.229 53.480 54.840 -0.218 0.000 0.817 79 L CB 1.816 43.774 42.059 -0.167 0.000 1.350 79 L HN 0.500 nan 8.230 nan 0.000 0.411 80 L N 2.909 124.038 121.223 -0.157 0.000 2.331 80 L HA 0.782 5.122 4.340 0.000 0.000 0.275 80 L C -0.797 176.001 176.870 -0.121 0.000 1.022 80 L CA -0.301 54.462 54.840 -0.129 0.000 0.812 80 L CB 1.739 43.735 42.059 -0.105 0.000 1.257 80 L HN 0.414 nan 8.230 nan 0.000 0.435 81 L N 1.591 122.749 121.223 -0.108 0.000 0.000 81 L HA 0.326 4.666 4.340 0.000 0.000 0.000 81 L C -1.050 175.736 176.870 -0.139 0.000 0.000 81 L CA -0.575 54.149 54.840 -0.194 0.000 0.000 81 L CB 1.215 43.093 42.059 -0.303 0.000 0.000 81 L HN 0.619 nan 8.230 nan 0.000 0.000 82 H N 3.554 122.466 119.070 -0.264 0.000 2.836 82 H HA 0.122 4.678 4.556 0.000 0.000 0.368 82 H C 0.684 175.821 175.328 -0.318 0.000 1.164 82 H CA 0.120 55.969 56.048 -0.332 0.000 1.425 82 H CB 0.267 29.709 29.762 -0.533 0.000 1.414 82 H HN 0.607 nan 8.280 nan 0.000 0.614 83 K N 2.638 122.983 120.400 -0.092 0.000 2.059 83 K HA -0.275 4.045 4.320 0.000 0.000 0.212 83 K C 1.518 178.097 176.600 -0.035 0.000 1.050 83 K CA 2.274 58.531 56.287 -0.049 0.000 0.927 83 K CB -0.855 31.653 32.500 0.014 0.000 0.714 83 K HN 0.915 nan 8.250 nan 0.000 0.447 84 H N -0.098 118.988 119.070 0.026 0.000 2.333 84 H HA 0.038 4.594 4.556 0.000 0.000 0.302 84 H C 1.861 177.168 175.328 -0.034 0.000 1.075 84 H CA 1.210 57.264 56.048 0.011 0.000 1.348 84 H CB -0.423 29.364 29.762 0.042 0.000 1.393 84 H HN 0.470 nan 8.280 nan 0.000 0.509 85 E N 1.232 121.278 120.200 -0.256 0.000 2.472 85 E HA -0.060 4.290 4.350 0.000 0.000 0.200 85 E C 2.180 178.545 176.600 -0.393 0.000 1.046 85 E CA 0.463 56.698 56.400 -0.274 0.000 0.871 85 E CB 0.110 29.462 29.700 -0.579 0.000 0.806 85 E HN 0.678 nan 8.360 nan 0.000 0.533 86 L N -1.515 119.548 121.223 -0.266 0.000 2.467 86 L HA 0.228 4.568 4.340 0.000 0.000 0.213 86 L C 2.047 178.852 176.870 -0.108 0.000 1.053 86 L CA -0.168 54.541 54.840 -0.217 0.000 0.847 86 L CB -0.006 41.953 42.059 -0.167 0.000 1.075 86 L HN -0.138 nan 8.230 nan 0.000 0.479 87 R N 0.703 121.168 120.500 -0.059 0.000 2.237 87 R HA -0.048 4.292 4.340 0.000 0.000 0.219 87 R C 2.103 178.393 176.300 -0.017 0.000 1.080 87 R CA 0.493 56.577 56.100 -0.026 0.000 0.995 87 R CB -0.553 29.748 30.300 0.000 0.000 0.875 87 R HN 0.429 nan 8.270 nan 0.000 0.462 88 R N 1.794 122.286 120.500 -0.014 0.000 2.082 88 R HA -0.047 4.293 4.340 0.000 0.000 0.218 88 R C 2.376 178.699 176.300 0.039 0.000 1.171 88 R CA 1.439 57.558 56.100 0.032 0.000 0.914 88 R CB -1.081 29.277 30.300 0.097 0.000 0.806 88 R HN 0.214 nan 8.270 nan 0.000 0.453 89 L N 1.589 122.837 121.223 0.042 0.000 2.171 89 L HA -0.253 4.087 4.340 0.000 0.000 0.216 89 L C 2.471 179.406 176.870 0.109 0.000 1.084 89 L CA 1.909 56.815 54.840 0.109 0.000 0.771 89 L CB -1.459 40.627 42.059 0.045 0.000 0.890 89 L HN 0.234 nan 8.230 nan 0.000 0.437 90 L N 0.021 121.277 121.223 0.055 0.000 2.027 90 L HA 0.145 4.485 4.340 0.000 0.000 0.206 90 L C 2.505 179.319 176.870 -0.094 0.000 1.074 90 L CA 1.920 56.746 54.840 -0.024 0.000 0.745 90 L CB -1.904 40.087 42.059 -0.113 0.000 0.898 90 L HN 0.065 nan 8.230 nan 0.000 0.433 91 G N -0.942 107.826 108.800 -0.054 0.000 2.471 91 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 91 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 91 G C 1.639 176.529 174.900 -0.016 0.000 1.125 91 G CA 0.307 45.378 45.100 -0.049 0.000 0.775 91 G HN 0.264 nan 8.290 nan 0.000 0.548 92 K N 0.391 120.804 120.400 0.022 0.000 2.374 92 K HA 0.240 4.560 4.320 0.000 0.000 0.196 92 K C 2.192 178.824 176.600 0.053 0.000 1.023 92 K CA -0.064 56.248 56.287 0.041 0.000 1.103 92 K CB 0.310 32.851 32.500 0.069 0.000 0.848 92 K HN 0.238 nan 8.250 nan 0.000 0.528 93 V N 2.067 122.018 119.914 0.061 0.000 2.221 93 V HA -0.249 3.871 4.120 0.000 0.000 0.242 93 V C 2.141 178.264 176.094 0.048 0.000 1.041 93 V CA 2.200 64.562 62.300 0.104 0.000 0.995 93 V CB -0.507 31.436 31.823 0.200 0.000 0.635 93 V HN 0.471 nan 8.190 nan 0.000 0.448 94 E N 0.470 120.673 120.200 0.004 0.000 2.510 94 E HA -0.288 4.062 4.350 0.000 0.000 0.202 94 E C 1.951 178.544 176.600 -0.012 0.000 1.072 94 E CA 0.840 57.231 56.400 -0.016 0.000 0.883 94 E CB -0.402 29.265 29.700 -0.055 0.000 0.818 94 E HN 0.594 nan 8.360 nan 0.000 0.548 95 Q N 1.613 121.412 119.800 -0.002 0.000 2.146 95 Q HA -0.291 4.049 4.340 0.000 0.000 0.217 95 Q C 1.633 177.630 176.000 -0.006 0.000 1.023 95 Q CA 2.941 58.743 55.803 -0.002 0.000 0.903 95 Q CB -0.043 28.700 28.738 0.009 0.000 0.990 95 Q HN 0.516 nan 8.270 nan 0.000 0.413 96 K N -3.789 116.608 120.400 -0.005 0.000 2.464 96 K HA 0.129 4.449 4.320 0.000 0.000 0.181 96 K C -0.453 176.139 176.600 -0.013 0.000 1.786 96 K CA 0.714 56.995 56.287 -0.010 0.000 1.021 96 K CB 0.890 33.385 32.500 -0.008 0.000 1.603 96 K HN 0.234 nan 8.250 nan 0.000 0.570 97 G N 2.193 110.987 108.800 -0.010 0.000 3.583 97 G HA2 0.136 4.096 3.960 0.000 0.000 0.233 97 G HA3 0.136 4.096 3.960 0.000 0.000 0.233 97 G C -1.674 173.218 174.900 -0.013 0.000 3.737 97 G CA -0.615 44.474 45.100 -0.019 0.000 0.625 97 G HN 0.019 nan 8.290 nan 0.000 0.309 98 L N 1.944 123.175 121.223 0.014 0.000 2.360 98 L HA 0.939 5.279 4.340 0.000 0.000 0.271 98 L C 0.590 177.485 176.870 0.042 0.000 1.057 98 L CA -0.013 54.848 54.840 0.035 0.000 0.803 98 L CB 1.952 44.050 42.059 0.065 0.000 1.207 98 L HN 0.425 nan 8.230 nan 0.000 0.445 99 T N 1.446 116.033 114.554 0.056 0.000 2.916 99 T HA 0.511 4.861 4.350 0.000 0.000 0.298 99 T C -0.890 173.885 174.700 0.126 0.000 1.031 99 T CA -0.837 61.301 62.100 0.062 0.000 0.993 99 T CB 1.109 69.987 68.868 0.016 0.000 1.045 99 T HN 0.212 nan 8.240 nan 0.000 0.454 100 L N 3.192 124.464 121.223 0.083 0.000 2.363 100 L HA 0.508 4.848 4.340 0.000 0.000 0.286 100 L C 0.161 177.132 176.870 0.168 0.000 1.106 100 L CA -0.589 54.299 54.840 0.080 0.000 0.859 100 L CB 0.098 42.135 42.059 -0.037 0.000 1.223 100 L HN 0.700 nan 8.230 nan 0.000 0.446 101 V N 7.061 127.069 119.914 0.157 0.000 2.555 101 V HA 0.583 4.703 4.120 0.000 0.000 0.302 101 V C -2.190 173.863 176.094 -0.069 0.000 1.038 101 V CA -2.233 60.139 62.300 0.120 0.000 0.887 101 V CB 2.744 34.649 31.823 0.137 0.000 0.991 101 V HN 0.519 nan 8.190 nan 0.000 0.434 102 P HA 0.185 nan 4.420 nan 0.000 0.264 102 P C 0.505 177.430 177.300 -0.625 0.000 1.229 102 P CA 0.325 63.189 63.100 -0.393 0.000 0.780 102 P CB 0.455 31.899 31.700 -0.426 0.000 0.808 103 L N 2.123 123.083 121.223 -0.438 0.000 2.121 103 L HA 0.120 4.460 4.340 0.000 0.000 0.200 103 L C 0.636 177.246 176.870 -0.434 0.000 1.077 103 L CA 1.376 55.985 54.840 -0.384 0.000 0.766 103 L CB -0.394 41.532 42.059 -0.222 0.000 0.931 103 L HN 0.293 nan 8.230 nan 0.000 0.452 104 K N -0.382 119.777 120.400 -0.402 0.000 2.533 104 K HA 0.627 4.947 4.320 0.000 0.000 0.272 104 K C -1.460 174.873 176.600 -0.445 0.000 0.985 104 K CA -0.467 55.589 56.287 -0.387 0.000 0.876 104 K CB 2.580 34.864 32.500 -0.360 0.000 1.452 104 K HN -0.049 nan 8.250 nan 0.000 0.439 105 I N -1.284 119.044 120.570 -0.404 0.000 2.802 105 I HA 0.782 4.952 4.170 0.000 0.000 0.298 105 I C -1.150 174.819 176.117 -0.247 0.000 1.176 105 I CA -0.923 60.190 61.300 -0.311 0.000 1.025 105 I CB 1.401 39.432 38.000 0.052 0.000 1.243 105 I HN 0.658 nan 8.210 nan 0.000 0.424 106 Y N 1.204 121.572 120.300 0.112 0.000 3.010 106 Y HA 0.650 5.200 4.550 0.000 0.000 0.399 106 Y C -2.160 173.876 175.900 0.225 0.000 1.189 106 Y CA -2.087 56.150 58.100 0.229 0.000 1.175 106 Y CB -0.221 38.346 38.460 0.177 0.000 1.619 106 Y HN 0.413 nan 8.280 nan 0.000 0.459 107 F N 2.924 123.042 119.950 0.280 0.000 2.422 107 F HA 0.498 5.025 4.527 0.000 0.000 0.333 107 F C 0.655 176.546 175.800 0.151 0.000 1.095 107 F CA -0.997 57.109 58.000 0.176 0.000 1.038 107 F CB 1.167 40.217 39.000 0.083 0.000 1.156 107 F HN 0.677 nan 8.300 nan 0.000 0.483 108 N N 1.275 120.164 118.700 0.315 0.000 2.418 108 N HA 0.111 4.851 4.740 0.000 0.000 0.283 108 N C 0.578 176.184 175.510 0.160 0.000 1.267 108 N CA -0.345 52.836 53.050 0.219 0.000 0.975 108 N CB 0.308 38.927 38.487 0.219 0.000 1.167 108 N HN 0.555 nan 8.380 nan 0.000 0.581 109 E N 0.295 120.566 120.200 0.118 0.000 2.068 109 E HA -0.216 4.134 4.350 0.000 0.000 0.207 109 E C 1.291 177.934 176.600 0.071 0.000 1.032 109 E CA 2.050 58.496 56.400 0.077 0.000 0.839 109 E CB -0.314 29.430 29.700 0.074 0.000 0.758 109 E HN 0.560 nan 8.360 nan 0.000 0.457 110 R N -0.120 120.457 120.500 0.127 0.000 2.340 110 R HA 0.164 4.504 4.340 0.000 0.000 0.215 110 R C 0.847 176.990 176.300 -0.261 0.000 1.017 110 R CA 0.516 56.645 56.100 0.048 0.000 1.111 110 R CB -0.202 30.292 30.300 0.323 0.000 1.049 110 R HN 0.324 nan 8.270 nan 0.000 0.490 111 G N 0.204 108.963 108.800 -0.068 0.000 2.179 111 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 111 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 111 G C -0.483 174.457 174.900 0.067 0.000 1.010 111 G CA -0.017 45.062 45.100 -0.034 0.000 0.736 111 G HN 0.408 nan 8.290 nan 0.000 0.513 112 Y N 0.215 120.620 120.300 0.175 0.000 2.328 112 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 112 Y C 0.798 176.594 175.900 -0.173 0.000 1.008 112 Y CA -0.610 57.508 58.100 0.031 0.000 1.129 112 Y CB 1.472 39.932 38.460 0.000 0.000 1.185 112 Y HN 0.444 nan 8.280 nan 0.000 0.476 113 A N 5.114 127.580 122.820 -0.591 0.000 2.524 113 A HA 0.345 4.665 4.320 0.000 0.000 0.250 113 A C -0.142 177.262 177.584 -0.300 0.000 1.078 113 A CA -0.362 51.109 52.037 -0.943 0.000 0.761 113 A CB -0.056 18.122 19.000 -1.370 0.000 1.012 113 A HN 0.607 nan 8.150 nan 0.000 0.500 114 K N 1.886 122.204 120.400 -0.136 0.000 2.375 114 K HA 0.569 4.889 4.320 0.000 0.000 0.249 114 K C -1.117 175.413 176.600 -0.118 0.000 0.942 114 K CA -0.692 55.552 56.287 -0.073 0.000 0.806 114 K CB 2.145 34.660 32.500 0.025 0.000 1.227 114 K HN 0.451 nan 8.250 nan 0.000 0.430 115 V N 2.608 122.454 119.914 -0.113 0.000 2.630 115 V HA 0.497 4.617 4.120 0.000 0.000 0.305 115 V C -1.212 174.799 176.094 -0.137 0.000 1.046 115 V CA -1.015 61.205 62.300 -0.134 0.000 0.934 115 V CB 1.677 33.452 31.823 -0.080 0.000 1.003 115 V HN 0.613 nan 8.190 nan 0.000 0.451 116 L N 6.452 127.562 121.223 -0.188 0.000 2.319 116 L HA 0.615 4.955 4.340 0.000 0.000 0.281 116 L C -0.682 176.111 176.870 -0.129 0.000 1.005 116 L CA 0.217 54.972 54.840 -0.141 0.000 0.828 116 L CB 1.227 43.181 42.059 -0.176 0.000 1.227 116 L HN 0.638 nan 8.230 nan 0.000 0.415 117 L N 3.418 124.611 121.223 -0.050 0.000 2.298 117 L HA 1.001 5.341 4.340 0.000 0.000 0.268 117 L C 0.161 177.041 176.870 0.017 0.000 1.010 117 L CA -0.819 54.004 54.840 -0.027 0.000 0.812 117 L CB 2.079 44.142 42.059 0.006 0.000 1.331 117 L HN 0.692 nan 8.230 nan 0.000 0.450 118 G N 0.222 109.041 108.800 0.031 0.000 2.702 118 G HA2 0.424 4.384 3.960 0.000 0.000 0.296 118 G HA3 0.424 4.384 3.960 0.000 0.000 0.296 118 G C -1.345 173.599 174.900 0.073 0.000 1.463 118 G CA -0.852 44.272 45.100 0.040 0.000 0.890 118 G HN 0.372 nan 8.290 nan 0.000 0.534 119 L N 0.427 121.697 121.223 0.077 0.000 2.506 119 L HA 0.455 4.795 4.340 0.000 0.000 0.281 119 L C 0.847 177.776 176.870 0.098 0.000 1.228 119 L CA 0.002 54.897 54.840 0.091 0.000 0.850 119 L CB 0.617 42.721 42.059 0.074 0.000 1.110 119 L HN 0.737 nan 8.230 nan 0.000 0.496 120 A N 3.373 126.265 122.820 0.119 0.000 2.435 120 A HA 0.925 5.245 4.320 0.000 0.000 0.304 120 A C -0.545 177.080 177.584 0.068 0.000 1.064 120 A CA -0.652 51.481 52.037 0.161 0.000 0.727 120 A CB 2.013 21.234 19.000 0.368 0.000 1.284 120 A HN 0.918 nan 8.150 nan 0.000 0.415 121 R N -0.297 120.251 120.500 0.079 0.000 2.764 121 R HA 0.656 4.996 4.340 0.000 0.000 0.276 121 R C 0.198 176.535 176.300 0.061 0.000 1.021 121 R CA -0.275 55.837 56.100 0.019 0.000 0.870 121 R CB 0.286 30.597 30.300 0.019 0.000 1.293 121 R HN 2.398 nan 8.270 nan 0.000 0.469 122 G N 0.556 109.377 108.800 0.035 0.000 2.452 122 G HA2 -0.213 3.747 3.960 0.000 0.000 0.275 122 G HA3 -0.213 3.747 3.960 0.000 0.000 0.275 122 G C -0.585 174.365 174.900 0.083 0.000 1.131 122 G CA 0.560 45.694 45.100 0.057 0.000 1.031 122 G HN 0.691 nan 8.290 nan 0.000 0.511 123 K N 0.000 120.432 120.400 0.054 0.000 2.780 123 K HA 0.000 4.320 4.320 0.000 0.000 0.191 123 K CA 0.000 56.333 56.287 0.077 0.000 0.838 123 K CB 0.000 32.555 32.500 0.092 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543