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 3e1e_1_E DATA FIRST_RESID 1 DATA SEQUENCE EPRFAGYAQK VRDSFARQPV MATLGARIDT LLPGRVELCM PYDRALTQQH DATA SEQUENCE GFLHAGIVST VLDSACGYAA FSLMEEEAAV LTVEFKVNFL NPAEGERFAF DATA SEQUENCE RAEVVKPGRT LTVATATAYA FRDGEERAIA TMTATLMALI G 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.530 176.600 -0.117 0.000 1.382 1 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 1 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 2 P HA 0.243 nan 4.420 nan 0.000 0.271 2 P C 0.033 177.322 177.300 -0.018 0.000 1.216 2 P CA -0.301 62.697 63.100 -0.169 0.000 0.776 2 P CB 0.601 32.095 31.700 -0.345 0.000 0.881 3 R N 1.351 121.871 120.500 0.034 0.000 2.276 3 R HA 0.148 4.488 4.340 0.000 0.000 0.203 3 R C 0.171 176.576 176.300 0.175 0.000 1.017 3 R CA 0.444 56.588 56.100 0.073 0.000 1.010 3 R CB -0.026 30.306 30.300 0.052 0.000 0.900 3 R HN 0.493 nan 8.270 nan 0.000 0.469 4 F N -0.224 119.724 119.950 -0.003 0.000 2.496 4 F HA 0.315 4.842 4.527 0.000 0.000 0.341 4 F C 0.920 176.775 175.800 0.092 0.000 1.134 4 F CA -0.911 57.103 58.000 0.024 0.000 0.968 4 F CB 1.249 40.246 39.000 -0.005 0.000 1.205 4 F HN -0.113 nan 8.300 nan 0.000 0.436 5 A N 3.832 126.755 122.820 0.172 0.000 1.958 5 A HA -0.140 4.180 4.320 0.000 0.000 0.221 5 A C 1.778 179.206 177.584 -0.259 0.000 1.178 5 A CA 1.871 53.905 52.037 -0.006 0.000 0.642 5 A CB -0.948 18.076 19.000 0.040 0.000 0.816 5 A HN 0.922 nan 8.150 nan 0.000 0.453 6 G N -1.234 106.996 108.800 -0.950 0.000 3.949 6 G HA2 0.337 4.297 3.960 0.000 0.000 0.295 6 G HA3 0.337 4.297 3.960 0.000 0.000 0.295 6 G C 0.720 175.021 174.900 -0.998 0.000 1.286 6 G CA 0.352 44.866 45.100 -0.977 0.000 1.171 6 G HN 0.689 nan 8.290 nan 0.000 0.586 7 Y N -0.449 119.451 120.300 -0.667 0.000 2.114 7 Y HA -0.088 4.463 4.550 0.000 0.000 0.282 7 Y C 2.497 178.261 175.900 -0.227 0.000 1.165 7 Y CA 0.840 58.726 58.100 -0.356 0.000 1.148 7 Y CB -0.934 37.414 38.460 -0.186 0.000 0.972 7 Y HN 0.212 nan 8.280 nan 0.000 0.504 8 A N 0.661 122.787 122.820 -1.156 0.000 1.869 8 A HA -0.362 3.958 4.320 0.000 0.000 0.218 8 A C 2.281 179.660 177.584 -0.343 0.000 1.203 8 A CA 2.602 54.210 52.037 -0.715 0.000 0.638 8 A CB -1.181 17.349 19.000 -0.784 0.000 0.831 8 A HN 0.571 nan 8.150 nan 0.000 0.450 9 Q N -0.424 119.181 119.800 -0.325 0.000 2.224 9 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 9 Q C 1.982 177.939 176.000 -0.072 0.000 0.970 9 Q CA 1.964 57.665 55.803 -0.170 0.000 0.865 9 Q CB -0.224 28.424 28.738 -0.151 0.000 0.922 9 Q HN 0.706 nan 8.270 nan 0.000 0.445 10 K N -1.062 119.288 120.400 -0.084 0.000 2.097 10 K HA -0.080 4.240 4.320 0.000 0.000 0.205 10 K C 1.670 178.370 176.600 0.165 0.000 1.050 10 K CA 1.193 57.521 56.287 0.069 0.000 0.938 10 K CB 0.104 32.648 32.500 0.073 0.000 0.718 10 K HN 0.125 nan 8.250 nan 0.000 0.442 11 V N 1.248 121.222 119.914 0.100 0.000 2.323 11 V HA -0.178 3.942 4.120 0.000 0.000 0.244 11 V C 2.321 178.440 176.094 0.042 0.000 1.041 11 V CA 1.603 64.030 62.300 0.212 0.000 1.025 11 V CB -0.424 31.479 31.823 0.133 0.000 0.656 11 V HN 0.329 nan 8.190 nan 0.000 0.451 12 R N 0.016 120.496 120.500 -0.033 0.000 2.091 12 R HA -0.174 4.166 4.340 0.000 0.000 0.238 12 R C 2.074 178.417 176.300 0.071 0.000 1.136 12 R CA 1.819 57.895 56.100 -0.040 0.000 0.959 12 R CB -0.457 29.797 30.300 -0.076 0.000 0.856 12 R HN 0.547 nan 8.270 nan 0.000 0.437 13 D N -0.219 120.237 120.400 0.094 0.000 2.117 13 D HA -0.140 4.500 4.640 0.000 0.000 0.197 13 D C 1.868 178.271 176.300 0.171 0.000 0.987 13 D CA 1.284 55.357 54.000 0.122 0.000 0.829 13 D CB -0.332 40.542 40.800 0.124 0.000 0.961 13 D HN 0.062 nan 8.370 nan 0.000 0.460 14 S N -0.331 115.525 115.700 0.260 0.000 2.356 14 S HA -0.171 4.299 4.470 0.000 0.000 0.223 14 S C 1.891 176.645 174.600 0.257 0.000 1.032 14 S CA 0.642 59.030 58.200 0.313 0.000 1.005 14 S CB -0.504 63.030 63.200 0.558 0.000 0.867 14 S HN 0.219 nan 8.310 nan 0.000 0.449 15 F N 2.339 122.281 119.950 -0.014 0.000 2.161 15 F HA -0.004 4.523 4.527 0.000 0.000 0.300 15 F C 2.217 178.003 175.800 -0.023 0.000 1.089 15 F CA 1.350 59.277 58.000 -0.122 0.000 1.282 15 F CB -0.676 38.080 39.000 -0.406 0.000 1.010 15 F HN 0.280 nan 8.300 nan 0.000 0.485 16 A N 0.089 123.020 122.820 0.185 0.000 2.119 16 A HA -0.053 4.267 4.320 0.000 0.000 0.217 16 A C 2.036 179.626 177.584 0.010 0.000 1.153 16 A CA 0.832 52.928 52.037 0.098 0.000 0.692 16 A CB -0.540 18.530 19.000 0.117 0.000 0.799 16 A HN 0.446 nan 8.150 nan 0.000 0.458 17 R N -0.127 120.386 120.500 0.021 0.000 2.388 17 R HA 0.118 4.458 4.340 0.000 0.000 0.247 17 R C -0.451 175.831 176.300 -0.029 0.000 0.931 17 R CA 0.064 56.169 56.100 0.009 0.000 1.082 17 R CB 0.247 30.574 30.300 0.046 0.000 1.135 17 R HN 0.566 nan 8.270 nan 0.000 0.525 18 Q N 0.525 120.268 119.800 -0.096 0.000 2.425 18 Q HA 0.187 4.527 4.340 0.000 0.000 0.254 18 Q C -2.127 173.778 176.000 -0.159 0.000 1.032 18 Q CA -1.885 53.843 55.803 -0.125 0.000 0.798 18 Q CB 1.812 30.458 28.738 -0.153 0.000 1.210 18 Q HN -0.090 nan 8.270 nan 0.000 0.491 19 P HA -0.250 nan 4.420 nan 0.000 0.216 19 P C 1.463 178.700 177.300 -0.104 0.000 1.154 19 P CA 0.923 63.971 63.100 -0.088 0.000 0.865 19 P CB 0.278 31.943 31.700 -0.059 0.000 0.789 20 V N -1.317 118.532 119.914 -0.108 0.000 2.469 20 V HA -0.258 3.862 4.120 0.000 0.000 0.251 20 V C 2.005 178.017 176.094 -0.137 0.000 1.064 20 V CA 1.807 64.044 62.300 -0.105 0.000 1.066 20 V CB -0.896 30.872 31.823 -0.091 0.000 0.667 20 V HN 0.022 nan 8.190 nan 0.000 0.461 21 M N -0.243 119.222 119.600 -0.226 0.000 2.132 21 M HA -0.068 4.412 4.480 0.000 0.000 0.263 21 M C 2.407 178.610 176.300 -0.162 0.000 1.065 21 M CA 2.108 57.230 55.300 -0.297 0.000 1.122 21 M CB -1.590 30.515 32.600 -0.824 0.000 1.365 21 M HN 0.493 nan 8.290 nan 0.000 0.411 22 A N -0.185 122.549 122.820 -0.144 0.000 1.898 22 A HA -0.125 4.195 4.320 0.000 0.000 0.216 22 A C 2.297 179.859 177.584 -0.037 0.000 1.181 22 A CA 2.183 54.186 52.037 -0.057 0.000 0.620 22 A CB -1.128 17.843 19.000 -0.050 0.000 0.819 22 A HN 0.472 nan 8.150 nan 0.000 0.442 23 T N 0.577 115.099 114.554 -0.054 0.000 2.759 23 T HA -0.067 4.283 4.350 0.000 0.000 0.269 23 T C 1.532 176.210 174.700 -0.037 0.000 1.042 23 T CA 1.400 63.475 62.100 -0.043 0.000 1.140 23 T CB -0.312 68.525 68.868 -0.052 0.000 0.864 23 T HN 0.368 nan 8.240 nan 0.000 0.455 24 L N 0.273 121.470 121.223 -0.043 0.000 2.591 24 L HA 0.247 4.587 4.340 0.000 0.000 0.228 24 L C 1.931 178.807 176.870 0.010 0.000 1.133 24 L CA 0.339 55.160 54.840 -0.032 0.000 0.880 24 L CB -0.669 41.355 42.059 -0.058 0.000 1.033 24 L HN 0.478 nan 8.230 nan 0.000 0.450 25 G N 0.865 109.679 108.800 0.025 0.000 2.179 25 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 25 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 25 G C 0.416 175.385 174.900 0.114 0.000 1.010 25 G CA 0.258 45.398 45.100 0.066 0.000 0.736 25 G HN 0.525 nan 8.290 nan 0.000 0.513 26 A N -0.532 122.361 122.820 0.122 0.000 2.371 26 A HA 0.851 5.171 4.320 0.000 0.000 0.257 26 A C 0.715 178.510 177.584 0.352 0.000 1.089 26 A CA 0.302 52.464 52.037 0.208 0.000 0.794 26 A CB 0.533 19.637 19.000 0.174 0.000 1.029 26 A HN 0.664 nan 8.150 nan 0.000 0.488 27 R N 0.475 121.131 120.500 0.261 0.000 2.774 27 R HA 0.495 4.835 4.340 0.000 0.000 0.272 27 R C -1.339 174.868 176.300 -0.154 0.000 1.000 27 R CA -0.750 55.407 56.100 0.093 0.000 0.906 27 R CB 1.858 32.193 30.300 0.058 0.000 1.227 27 R HN 0.658 nan 8.270 nan 0.000 0.468 28 I N 1.681 121.976 120.570 -0.459 0.000 2.337 28 I HA -0.005 4.165 4.170 0.000 0.000 0.291 28 I C 0.578 176.582 176.117 -0.189 0.000 1.046 28 I CA 0.325 61.368 61.300 -0.429 0.000 1.324 28 I CB 1.059 38.689 38.000 -0.616 0.000 1.409 28 I HN 0.734 nan 8.210 nan 0.000 0.494 29 D N 4.050 124.397 120.400 -0.089 0.000 2.255 29 D HA 0.003 4.643 4.640 0.000 0.000 0.224 29 D C 0.198 176.471 176.300 -0.044 0.000 0.997 29 D CA 1.103 55.077 54.000 -0.043 0.000 0.906 29 D CB 0.534 41.338 40.800 0.007 0.000 1.047 29 D HN 0.428 nan 8.370 nan 0.000 0.458 30 T N 0.213 114.755 114.554 -0.020 0.000 2.863 30 T HA 0.543 4.893 4.350 0.000 0.000 0.285 30 T C -1.325 173.376 174.700 0.002 0.000 1.009 30 T CA -0.618 61.477 62.100 -0.008 0.000 0.989 30 T CB 2.059 70.936 68.868 0.014 0.000 1.004 30 T HN 0.093 nan 8.240 nan 0.000 0.455 31 L N 4.039 125.267 121.223 0.008 0.000 2.446 31 L HA 0.708 5.048 4.340 0.000 0.000 0.268 31 L C -1.887 175.056 176.870 0.122 0.000 0.975 31 L CA -0.424 54.444 54.840 0.047 0.000 0.848 31 L CB 0.705 42.755 42.059 -0.015 0.000 1.225 31 L HN 0.640 nan 8.230 nan 0.000 0.410 32 L N 6.187 127.511 121.223 0.168 0.000 2.376 32 L HA 0.600 4.940 4.340 0.000 0.000 0.258 32 L C -1.622 175.314 176.870 0.109 0.000 1.013 32 L CA -1.816 53.137 54.840 0.189 0.000 0.822 32 L CB 2.158 44.269 42.059 0.086 0.000 1.388 32 L HN 0.265 nan 8.230 nan 0.000 0.413 33 P HA -0.262 nan 4.420 nan 0.000 0.232 33 P C 0.723 177.911 177.300 -0.186 0.000 1.135 33 P CA 2.088 64.917 63.100 -0.452 0.000 0.969 33 P CB 0.170 31.660 31.700 -0.350 0.000 0.777 34 G N -3.218 105.546 108.800 -0.059 0.000 4.424 34 G HA2 0.216 4.176 3.960 0.000 0.000 0.287 34 G HA3 0.216 4.176 3.960 0.000 0.000 0.287 34 G C -0.147 174.780 174.900 0.046 0.000 1.023 34 G CA -0.243 44.858 45.100 0.002 0.000 0.790 34 G HN 0.115 nan 8.290 nan 0.000 0.468 35 R N 0.095 120.632 120.500 0.063 0.000 2.538 35 R HA 0.604 4.944 4.340 0.000 0.000 0.292 35 R C -1.700 174.663 176.300 0.104 0.000 1.008 35 R CA -0.536 55.612 56.100 0.080 0.000 0.896 35 R CB 2.958 33.294 30.300 0.060 0.000 1.187 35 R HN 0.012 nan 8.270 nan 0.000 0.440 36 V N 2.000 121.988 119.914 0.123 0.000 2.638 36 V HA 0.368 4.488 4.120 0.000 0.000 0.306 36 V C -0.574 175.600 176.094 0.133 0.000 1.052 36 V CA -0.768 61.609 62.300 0.129 0.000 0.885 36 V CB 2.196 34.127 31.823 0.180 0.000 0.999 36 V HN 0.733 nan 8.190 nan 0.000 0.424 37 E N 3.900 124.163 120.200 0.105 0.000 2.199 37 E HA 0.728 5.079 4.350 0.000 0.000 0.265 37 E C -1.708 174.963 176.600 0.117 0.000 0.882 37 E CA -0.540 55.940 56.400 0.134 0.000 0.759 37 E CB 1.786 31.547 29.700 0.102 0.000 1.148 37 E HN 0.594 nan 8.360 nan 0.000 0.412 38 L N 3.125 124.476 121.223 0.213 0.000 2.319 38 L HA 0.694 5.034 4.340 0.000 0.000 0.267 38 L C -0.383 176.692 176.870 0.341 0.000 1.011 38 L CA -1.078 53.884 54.840 0.203 0.000 0.818 38 L CB 1.723 43.917 42.059 0.224 0.000 1.316 38 L HN 0.739 nan 8.230 nan 0.000 0.432 39 C N 1.174 120.641 119.300 0.279 0.000 3.080 39 C HA 0.907 5.367 4.460 0.000 0.000 0.307 39 C C -0.533 174.661 174.990 0.341 0.000 1.311 39 C CA -0.936 58.282 59.018 0.335 0.000 1.533 39 C CB 1.810 29.643 27.740 0.155 0.000 1.970 39 C HN 0.970 nan 8.230 nan 0.000 0.467 40 M N 3.138 122.992 119.600 0.424 0.000 2.325 40 M HA 0.550 5.030 4.480 0.000 0.000 0.285 40 M C -2.951 173.606 176.300 0.429 0.000 1.119 40 M CA -1.198 54.330 55.300 0.380 0.000 0.959 40 M CB 2.719 35.556 32.600 0.396 0.000 1.737 40 M HN 0.735 nan 8.290 nan 0.000 0.486 41 P HA 0.146 nan 4.420 nan 0.000 0.276 41 P C -1.409 176.143 177.300 0.419 0.000 1.252 41 P CA -0.162 63.118 63.100 0.300 0.000 0.802 41 P CB 0.621 32.431 31.700 0.183 0.000 1.035 42 Y N 0.905 121.399 120.300 0.324 0.000 2.480 42 Y HA 0.224 4.774 4.550 0.000 0.000 0.338 42 Y C 0.048 176.080 175.900 0.219 0.000 1.220 42 Y CA 0.770 59.096 58.100 0.378 0.000 1.430 42 Y CB 0.230 38.875 38.460 0.309 0.000 1.311 42 Y HN 0.271 nan 8.280 nan 0.000 0.575 43 D N 5.286 125.349 120.400 -0.562 0.000 2.763 43 D HA 0.196 4.836 4.640 0.000 0.000 0.235 43 D C 0.395 176.318 176.300 -0.629 0.000 1.334 43 D CA -0.490 53.256 54.000 -0.423 0.000 0.950 43 D CB 1.143 41.847 40.800 -0.160 0.000 1.433 43 D HN 0.607 nan 8.370 nan 0.000 0.580 44 R N 2.222 122.438 120.500 -0.473 0.000 2.139 44 R HA -0.119 4.221 4.340 0.000 0.000 0.243 44 R C 1.666 177.874 176.300 -0.153 0.000 1.145 44 R CA 1.374 57.322 56.100 -0.254 0.000 0.976 44 R CB -0.693 29.587 30.300 -0.034 0.000 0.866 44 R HN 0.553 nan 8.270 nan 0.000 0.449 45 A N 0.486 123.227 122.820 -0.132 0.000 2.019 45 A HA -0.088 4.232 4.320 0.000 0.000 0.219 45 A C 1.910 179.444 177.584 -0.083 0.000 1.164 45 A CA 1.044 53.030 52.037 -0.084 0.000 0.644 45 A CB -0.277 18.682 19.000 -0.068 0.000 0.805 45 A HN 0.266 nan 8.150 nan 0.000 0.449 46 L N 0.572 121.727 121.223 -0.114 0.000 2.685 46 L HA 0.134 4.474 4.340 0.000 0.000 0.233 46 L C 0.825 177.679 176.870 -0.028 0.000 1.173 46 L CA 0.095 54.888 54.840 -0.079 0.000 0.961 46 L CB -0.430 41.574 42.059 -0.091 0.000 1.217 46 L HN 0.410 nan 8.230 nan 0.000 0.478 47 T N -3.001 111.540 114.554 -0.021 0.000 2.923 47 T HA 0.585 4.935 4.350 0.000 0.000 0.281 47 T C -0.025 174.722 174.700 0.078 0.000 0.995 47 T CA -0.806 61.332 62.100 0.064 0.000 0.985 47 T CB 1.840 70.765 68.868 0.094 0.000 1.114 47 T HN 0.098 nan 8.240 nan 0.000 0.548 48 Q N -0.058 119.794 119.800 0.088 0.000 2.448 48 Q HA 0.421 4.761 4.340 0.000 0.000 0.192 48 Q C 1.667 177.630 176.000 -0.061 0.000 1.001 48 Q CA -0.816 55.009 55.803 0.037 0.000 1.018 48 Q CB -0.079 28.665 28.738 0.011 0.000 1.290 48 Q HN 0.704 nan 8.270 nan 0.000 0.517 49 Q N -0.824 118.882 119.800 -0.156 0.000 2.133 49 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 49 Q C 1.043 176.814 176.000 -0.382 0.000 0.991 49 Q CA 1.805 57.430 55.803 -0.297 0.000 0.867 49 Q CB -0.063 28.410 28.738 -0.441 0.000 0.911 49 Q HN 0.637 nan 8.270 nan 0.000 0.417 50 H N -2.080 116.859 119.070 -0.218 0.000 2.526 50 H HA 0.198 4.754 4.556 0.000 0.000 0.274 50 H C 1.078 176.050 175.328 -0.593 0.000 0.999 50 H CA 0.817 56.593 56.048 -0.453 0.000 1.157 50 H CB 0.809 30.155 29.762 -0.693 0.000 1.407 50 H HN 0.523 nan 8.280 nan 0.000 0.568 51 G N 0.696 109.373 108.800 -0.205 0.000 2.141 51 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 51 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 51 G C -0.239 174.771 174.900 0.184 0.000 0.982 51 G CA -0.201 44.894 45.100 -0.008 0.000 0.662 51 G HN 0.146 nan 8.290 nan 0.000 0.527 52 F N 0.240 120.327 119.950 0.228 0.000 2.378 52 F HA 0.658 5.185 4.527 0.000 0.000 0.325 52 F C 0.974 176.877 175.800 0.171 0.000 1.097 52 F CA -2.025 56.111 58.000 0.227 0.000 1.079 52 F CB 0.589 39.675 39.000 0.142 0.000 1.240 52 F HN -0.136 nan 8.300 nan 0.000 0.519 53 L N 2.852 124.287 121.223 0.353 0.000 2.499 53 L HA -0.018 4.322 4.340 0.000 0.000 0.273 53 L C 0.668 177.600 176.870 0.103 0.000 1.195 53 L CA 0.302 55.209 54.840 0.112 0.000 0.882 53 L CB -0.319 41.649 42.059 -0.151 0.000 1.133 53 L HN 0.577 nan 8.230 nan 0.000 0.483 54 H N 3.247 122.314 119.070 -0.005 0.000 2.897 54 H HA -0.002 4.554 4.556 0.000 0.000 0.347 54 H C 0.897 176.163 175.328 -0.103 0.000 1.068 54 H CA 0.545 56.568 56.048 -0.041 0.000 1.426 54 H CB 1.281 31.017 29.762 -0.043 0.000 1.410 54 H HN 0.758 nan 8.280 nan 0.000 0.597 55 A N 4.395 126.999 122.820 -0.360 0.000 1.948 55 A HA -0.194 4.126 4.320 0.000 0.000 0.220 55 A C 2.452 180.059 177.584 0.039 0.000 1.177 55 A CA 1.788 53.527 52.037 -0.497 0.000 0.636 55 A CB -1.076 17.192 19.000 -1.220 0.000 0.815 55 A HN 0.848 nan 8.150 nan 0.000 0.449 56 G N -0.459 108.594 108.800 0.423 0.000 2.422 56 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 56 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 56 G C 1.339 176.325 174.900 0.142 0.000 1.140 56 G CA 0.961 46.222 45.100 0.268 0.000 0.775 56 G HN 0.376 nan 8.290 nan 0.000 0.545 57 I N 1.035 121.671 120.570 0.111 0.000 2.315 57 I HA -0.072 4.098 4.170 0.000 0.000 0.248 57 I C 2.904 179.027 176.117 0.011 0.000 1.117 57 I CA 0.593 61.901 61.300 0.013 0.000 1.404 57 I CB -0.952 37.043 38.000 -0.009 0.000 1.071 57 I HN 0.024 nan 8.210 nan 0.000 0.419 58 V N 0.665 120.642 119.914 0.105 0.000 2.343 58 V HA -0.233 3.888 4.120 0.000 0.000 0.247 58 V C 2.552 178.751 176.094 0.174 0.000 1.051 58 V CA 1.880 64.313 62.300 0.222 0.000 1.036 58 V CB -0.730 31.280 31.823 0.312 0.000 0.654 58 V HN 0.370 nan 8.190 nan 0.000 0.451 59 S N -0.415 115.381 115.700 0.161 0.000 2.383 59 S HA -0.188 4.282 4.470 0.000 0.000 0.227 59 S C 2.067 176.578 174.600 -0.148 0.000 1.026 59 S CA 1.762 59.957 58.200 -0.008 0.000 0.981 59 S CB -0.417 62.848 63.200 0.109 0.000 0.818 59 S HN 0.674 nan 8.310 nan 0.000 0.472 60 T N 2.408 116.924 114.554 -0.064 0.000 2.652 60 T HA -0.092 4.258 4.350 0.000 0.000 0.267 60 T C 1.955 176.557 174.700 -0.164 0.000 1.039 60 T CA 1.588 63.637 62.100 -0.085 0.000 1.153 60 T CB -0.478 68.348 68.868 -0.069 0.000 0.863 60 T HN 0.235 nan 8.240 nan 0.000 0.428 61 V N 1.080 120.810 119.914 -0.306 0.000 2.548 61 V HA -0.045 4.075 4.120 0.000 0.000 0.249 61 V C 2.415 178.328 176.094 -0.301 0.000 1.055 61 V CA 0.922 62.936 62.300 -0.476 0.000 1.065 61 V CB -0.638 30.446 31.823 -1.232 0.000 0.681 61 V HN 0.272 nan 8.190 nan 0.000 0.462 62 L N 0.818 121.936 121.223 -0.174 0.000 2.083 62 L HA -0.170 4.170 4.340 0.000 0.000 0.209 62 L C 2.152 178.962 176.870 -0.100 0.000 1.083 62 L CA 2.313 57.158 54.840 0.010 0.000 0.752 62 L CB -0.908 41.151 42.059 0.000 0.000 0.899 62 L HN 0.511 nan 8.230 nan 0.000 0.433 63 D N -1.827 118.444 120.400 -0.215 0.000 2.123 63 D HA -0.136 4.504 4.640 0.000 0.000 0.200 63 D C 2.086 178.354 176.300 -0.053 0.000 0.976 63 D CA 1.308 55.196 54.000 -0.186 0.000 0.831 63 D CB 0.206 40.901 40.800 -0.175 0.000 0.974 63 D HN 0.208 nan 8.370 nan 0.000 0.469 64 S N -0.127 115.560 115.700 -0.022 0.000 2.368 64 S HA -0.123 4.347 4.470 0.000 0.000 0.225 64 S C 2.127 176.842 174.600 0.192 0.000 1.030 64 S CA 1.032 59.275 58.200 0.070 0.000 0.999 64 S CB -0.530 62.769 63.200 0.165 0.000 0.844 64 S HN 0.488 nan 8.310 nan 0.000 0.459 65 A N 0.757 123.682 122.820 0.176 0.000 1.877 65 A HA -0.164 4.157 4.320 0.000 0.000 0.216 65 A C 2.435 180.124 177.584 0.174 0.000 1.186 65 A CA 1.649 53.821 52.037 0.224 0.000 0.620 65 A CB -1.346 17.782 19.000 0.215 0.000 0.822 65 A HN 0.616 nan 8.150 nan 0.000 0.443 66 C N -1.008 118.349 119.300 0.094 0.000 2.429 66 C HA 0.012 4.472 4.460 0.000 0.000 0.277 66 C C 2.997 178.023 174.990 0.060 0.000 1.262 66 C CA 0.571 59.632 59.018 0.071 0.000 1.733 66 C CB -1.661 26.099 27.740 0.032 0.000 2.010 66 C HN 0.716 nan 8.230 nan 0.000 0.483 67 G N -1.125 107.670 108.800 -0.009 0.000 2.418 67 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 67 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 67 G C 1.269 176.114 174.900 -0.092 0.000 1.158 67 G CA 0.806 45.833 45.100 -0.121 0.000 0.771 67 G HN 0.516 nan 8.290 nan 0.000 0.545 68 Y N 1.208 121.604 120.300 0.160 0.000 2.373 68 Y HA 0.189 4.739 4.550 0.000 0.000 0.293 68 Y C 3.016 179.063 175.900 0.245 0.000 1.129 68 Y CA 0.263 58.517 58.100 0.258 0.000 1.226 68 Y CB -0.352 38.252 38.460 0.240 0.000 1.000 68 Y HN 0.267 nan 8.280 nan 0.000 0.549 69 A N -0.111 122.883 122.820 0.290 0.000 1.898 69 A HA -0.083 4.237 4.320 0.000 0.000 0.216 69 A C 2.447 180.138 177.584 0.178 0.000 1.181 69 A CA 1.734 53.894 52.037 0.206 0.000 0.620 69 A CB -1.083 18.006 19.000 0.149 0.000 0.819 69 A HN 0.361 nan 8.150 nan 0.000 0.442 70 A N -1.404 121.518 122.820 0.170 0.000 1.897 70 A HA -0.004 4.316 4.320 0.000 0.000 0.215 70 A C 2.109 179.833 177.584 0.235 0.000 1.181 70 A CA 1.265 53.393 52.037 0.152 0.000 0.620 70 A CB -0.746 18.322 19.000 0.114 0.000 0.821 70 A HN 0.605 nan 8.150 nan 0.000 0.443 71 F N 1.823 121.828 119.950 0.092 0.000 2.161 71 F HA -0.264 4.263 4.527 0.000 0.000 0.300 71 F C 2.712 178.623 175.800 0.185 0.000 1.089 71 F CA 1.546 59.626 58.000 0.133 0.000 1.282 71 F CB 0.074 39.177 39.000 0.171 0.000 1.010 71 F HN 0.387 nan 8.300 nan 0.000 0.485 72 S N 0.075 115.920 115.700 0.241 0.000 2.469 72 S HA -0.154 4.316 4.470 0.000 0.000 0.238 72 S C 1.467 176.066 174.600 -0.002 0.000 0.998 72 S CA 1.144 59.427 58.200 0.137 0.000 0.957 72 S CB -0.644 62.678 63.200 0.203 0.000 0.764 72 S HN 0.529 nan 8.310 nan 0.000 0.514 73 L N -0.336 120.898 121.223 0.018 0.000 2.664 73 L HA 0.395 4.735 4.340 0.000 0.000 0.233 73 L C 0.981 177.867 176.870 0.026 0.000 1.113 73 L CA -0.183 54.646 54.840 -0.018 0.000 0.896 73 L CB -0.150 41.903 42.059 -0.010 0.000 1.163 73 L HN 0.262 nan 8.230 nan 0.000 0.497 74 M N -0.124 119.509 119.600 0.055 0.000 2.157 74 M HA 0.114 4.594 4.480 0.000 0.000 0.304 74 M C 0.506 176.837 176.300 0.052 0.000 1.171 74 M CA -0.047 55.295 55.300 0.070 0.000 1.157 74 M CB 0.533 33.220 32.600 0.145 0.000 1.403 74 M HN -0.040 nan 8.290 nan 0.000 0.473 75 E N 1.026 121.248 120.200 0.037 0.000 2.408 75 E HA -0.057 4.293 4.350 0.000 0.000 0.259 75 E C 0.474 177.017 176.600 -0.094 0.000 1.110 75 E CA 0.108 56.502 56.400 -0.010 0.000 0.929 75 E CB 0.501 30.190 29.700 -0.017 0.000 0.971 75 E HN 0.638 nan 8.360 nan 0.000 0.438 76 E N 1.575 121.596 120.200 -0.297 0.000 2.085 76 E HA -0.216 4.134 4.350 0.000 0.000 0.194 76 E C 0.910 177.324 176.600 -0.311 0.000 0.994 76 E CA 1.290 57.289 56.400 -0.669 0.000 0.801 76 E CB 0.202 29.195 29.700 -1.178 0.000 0.743 76 E HN 0.431 nan 8.360 nan 0.000 0.453 77 E N -0.157 119.938 120.200 -0.175 0.000 2.502 77 E HA 0.086 4.437 4.350 0.000 0.000 0.194 77 E C -0.098 176.511 176.600 0.015 0.000 1.062 77 E CA -0.060 56.298 56.400 -0.069 0.000 0.867 77 E CB 0.582 30.247 29.700 -0.058 0.000 0.888 77 E HN 0.183 nan 8.360 nan 0.000 0.510 78 A N 1.263 124.112 122.820 0.048 0.000 2.316 78 A HA 0.634 4.954 4.320 0.000 0.000 0.284 78 A C -0.114 177.645 177.584 0.291 0.000 1.115 78 A CA -0.272 51.841 52.037 0.127 0.000 0.812 78 A CB 0.845 19.914 19.000 0.115 0.000 1.064 78 A HN 0.155 nan 8.150 nan 0.000 0.489 79 A N 0.875 123.826 122.820 0.219 0.000 2.322 79 A HA 0.712 5.033 4.320 0.000 0.000 0.327 79 A C -0.386 177.232 177.584 0.057 0.000 1.134 79 A CA -0.522 51.617 52.037 0.169 0.000 0.831 79 A CB 1.184 20.206 19.000 0.035 0.000 1.288 79 A HN 1.789 nan 8.150 nan 0.000 0.472 80 V N 1.328 121.109 119.914 -0.220 0.000 2.547 80 V HA 0.762 4.882 4.120 0.000 0.000 0.299 80 V C -1.222 174.762 176.094 -0.182 0.000 1.040 80 V CA -0.566 61.628 62.300 -0.177 0.000 0.913 80 V CB 1.350 32.995 31.823 -0.298 0.000 0.992 80 V HN 1.003 nan 8.190 nan 0.000 0.449 81 L N 4.986 126.152 121.223 -0.095 0.000 2.431 81 L HA 0.658 4.998 4.340 0.000 0.000 0.266 81 L C -0.171 176.672 176.870 -0.045 0.000 0.978 81 L CA 0.189 54.983 54.840 -0.078 0.000 0.822 81 L CB 2.472 44.501 42.059 -0.050 0.000 1.310 81 L HN 0.689 nan 8.230 nan 0.000 0.409 82 T N 4.054 118.587 114.554 -0.035 0.000 2.749 82 T HA 0.284 4.634 4.350 0.000 0.000 0.295 82 T C 1.258 175.952 174.700 -0.010 0.000 0.936 82 T CA -0.320 61.785 62.100 0.008 0.000 1.060 82 T CB 1.168 70.077 68.868 0.069 0.000 0.904 82 T HN 0.476 nan 8.240 nan 0.000 0.500 83 V N 2.741 122.652 119.914 -0.005 0.000 2.379 83 V HA 0.067 4.187 4.120 0.000 0.000 0.243 83 V C 0.819 176.878 176.094 -0.058 0.000 1.035 83 V CA 1.177 63.461 62.300 -0.026 0.000 1.035 83 V CB -0.404 31.412 31.823 -0.011 0.000 0.673 83 V HN 1.019 nan 8.190 nan 0.000 0.457 84 E N -0.330 119.842 120.200 -0.045 0.000 2.417 84 E HA 0.538 4.888 4.350 0.000 0.000 0.280 84 E C -1.070 175.530 176.600 -0.000 0.000 1.112 84 E CA -0.903 55.424 56.400 -0.123 0.000 0.863 84 E CB 1.116 30.760 29.700 -0.095 0.000 1.346 84 E HN 0.124 nan 8.360 nan 0.000 0.443 85 F N -1.558 118.388 119.950 -0.007 0.000 2.693 85 F HA 0.822 5.349 4.527 0.000 0.000 0.309 85 F C -1.530 174.262 175.800 -0.014 0.000 1.129 85 F CA -1.069 56.925 58.000 -0.010 0.000 0.948 85 F CB 1.772 40.768 39.000 -0.007 0.000 1.315 85 F HN 0.572 nan 8.300 nan 0.000 0.447 86 K N 2.213 122.816 120.400 0.338 0.000 2.443 86 K HA 0.758 5.078 4.320 0.000 0.000 0.252 86 K C -2.295 174.364 176.600 0.099 0.000 0.933 86 K CA -0.671 55.729 56.287 0.189 0.000 0.792 86 K CB 2.548 35.091 32.500 0.073 0.000 1.185 86 K HN 0.910 nan 8.250 nan 0.000 0.425 87 V N 3.905 123.823 119.914 0.008 0.000 2.789 87 V HA 0.531 4.651 4.120 0.000 0.000 0.311 87 V C -1.463 174.360 176.094 -0.451 0.000 1.073 87 V CA -0.798 61.348 62.300 -0.257 0.000 0.921 87 V CB 2.094 33.695 31.823 -0.370 0.000 1.009 87 V HN 0.845 nan 8.190 nan 0.000 0.426 88 N N 4.589 122.989 118.700 -0.500 0.000 2.342 88 N HA 0.512 5.252 4.740 0.000 0.000 0.293 88 N C -1.668 173.491 175.510 -0.585 0.000 1.026 88 N CA -0.183 52.613 53.050 -0.423 0.000 0.857 88 N CB 1.874 40.246 38.487 -0.191 0.000 1.256 88 N HN 0.530 nan 8.380 nan 0.000 0.484 89 F N 2.559 122.499 119.950 -0.016 0.000 2.385 89 F HA 0.274 4.801 4.527 0.000 0.000 0.360 89 F C 1.197 176.970 175.800 -0.046 0.000 1.122 89 F CA -0.688 57.292 58.000 -0.033 0.000 1.090 89 F CB 0.992 39.978 39.000 -0.023 0.000 1.150 89 F HN 0.316 nan 8.300 nan 0.000 0.472 90 L N 2.346 123.600 121.223 0.051 0.000 2.168 90 L HA 0.145 4.485 4.340 0.000 0.000 0.203 90 L C 0.249 177.115 176.870 -0.005 0.000 1.078 90 L CA 0.614 55.453 54.840 -0.002 0.000 0.780 90 L CB -1.023 41.003 42.059 -0.055 0.000 0.939 90 L HN 0.512 nan 8.230 nan 0.000 0.451 91 N N -1.697 116.995 118.700 -0.012 0.000 2.610 91 N HA 0.371 5.111 4.740 0.000 0.000 0.264 91 N C -2.697 172.748 175.510 -0.108 0.000 1.348 91 N CA -1.222 51.789 53.050 -0.064 0.000 0.819 91 N CB 1.805 40.244 38.487 -0.080 0.000 1.521 91 N HN -0.180 nan 8.380 nan 0.000 0.497 92 P HA 0.073 nan 4.420 nan 0.000 0.268 92 P C -1.068 176.014 177.300 -0.363 0.000 1.205 92 P CA -0.116 62.690 63.100 -0.490 0.000 0.771 92 P CB 0.481 31.542 31.700 -1.064 0.000 0.858 93 A N 3.331 126.039 122.820 -0.188 0.000 2.990 93 A HA 0.192 4.512 4.320 0.000 0.000 0.282 93 A C 0.660 178.448 177.584 0.340 0.000 1.688 93 A CA -0.348 51.765 52.037 0.126 0.000 1.391 93 A CB -0.970 18.078 19.000 0.079 0.000 1.112 93 A HN 0.625 nan 8.150 nan 0.000 0.588 94 E N 1.283 121.615 120.200 0.221 0.000 2.199 94 E HA 0.757 5.107 4.350 0.000 0.000 0.269 94 E C 0.007 176.707 176.600 0.167 0.000 0.899 94 E CA -0.525 56.072 56.400 0.328 0.000 0.772 94 E CB 1.839 31.697 29.700 0.263 0.000 1.155 94 E HN 0.721 nan 8.360 nan 0.000 0.408 95 G N 2.260 111.103 108.800 0.071 0.000 2.336 95 G HA2 0.028 3.988 3.960 0.000 0.000 0.300 95 G HA3 0.028 3.988 3.960 0.000 0.000 0.300 95 G C -0.550 174.208 174.900 -0.237 0.000 1.375 95 G CA -0.572 44.422 45.100 -0.176 0.000 0.885 95 G HN 0.432 nan 8.290 nan 0.000 0.599 96 E N -0.575 119.506 120.200 -0.199 0.000 2.400 96 E HA 0.251 4.602 4.350 0.000 0.000 0.195 96 E C 1.104 177.693 176.600 -0.018 0.000 1.012 96 E CA 0.507 56.871 56.400 -0.060 0.000 0.875 96 E CB 0.620 30.299 29.700 -0.034 0.000 0.859 96 E HN 0.546 nan 8.360 nan 0.000 0.498 97 R N -0.374 119.957 120.500 -0.282 0.000 2.734 97 R HA 0.546 4.886 4.340 0.000 0.000 0.271 97 R C -1.688 174.308 176.300 -0.507 0.000 1.021 97 R CA -0.634 55.352 56.100 -0.190 0.000 0.893 97 R CB 1.016 31.228 30.300 -0.146 0.000 1.244 97 R HN -0.057 nan 8.270 nan 0.000 0.464 98 F N 0.397 120.513 119.950 0.276 0.000 2.613 98 F HA 0.761 5.288 4.527 0.000 0.000 0.310 98 F C -0.351 175.563 175.800 0.191 0.000 1.085 98 F CA -0.697 57.461 58.000 0.264 0.000 0.945 98 F CB 2.500 41.629 39.000 0.215 0.000 1.298 98 F HN 0.651 nan 8.300 nan 0.000 0.455 99 A N 1.436 124.388 122.820 0.220 0.000 2.380 99 A HA 0.914 5.234 4.320 0.000 0.000 0.315 99 A C -1.888 175.554 177.584 -0.236 0.000 1.101 99 A CA -0.576 51.572 52.037 0.186 0.000 0.771 99 A CB 0.946 20.150 19.000 0.340 0.000 1.287 99 A HN 0.591 nan 8.150 nan 0.000 0.436 100 F N 0.873 121.002 119.950 0.297 0.000 2.659 100 F HA 0.470 4.997 4.527 0.000 0.000 0.342 100 F C 0.311 176.234 175.800 0.205 0.000 1.168 100 F CA -0.257 57.884 58.000 0.234 0.000 1.003 100 F CB 2.142 41.244 39.000 0.171 0.000 1.267 100 F HN 0.519 nan 8.300 nan 0.000 0.463 101 R N 2.491 123.181 120.500 0.317 0.000 2.310 101 R HA 0.847 5.187 4.340 0.000 0.000 0.324 101 R C -0.699 175.716 176.300 0.192 0.000 0.955 101 R CA -0.748 55.498 56.100 0.244 0.000 0.830 101 R CB 1.779 32.225 30.300 0.243 0.000 1.154 101 R HN 0.636 nan 8.270 nan 0.000 0.458 102 A N 2.997 125.916 122.820 0.164 0.000 2.356 102 A HA 0.592 4.912 4.320 0.000 0.000 0.323 102 A C -0.848 176.800 177.584 0.107 0.000 1.119 102 A CA -0.770 51.344 52.037 0.128 0.000 0.790 102 A CB 1.244 20.323 19.000 0.132 0.000 1.273 102 A HN 0.812 nan 8.150 nan 0.000 0.452 103 E N 0.895 121.145 120.200 0.084 0.000 2.343 103 E HA 0.496 4.846 4.350 0.000 0.000 0.278 103 E C -1.564 175.071 176.600 0.057 0.000 0.910 103 E CA -0.862 55.579 56.400 0.069 0.000 0.757 103 E CB 1.540 31.275 29.700 0.058 0.000 1.218 103 E HN 0.261 nan 8.360 nan 0.000 0.435 104 V N 3.002 122.948 119.914 0.052 0.000 2.572 104 V HA -0.029 4.091 4.120 0.000 0.000 0.291 104 V C 1.032 177.146 176.094 0.033 0.000 1.039 104 V CA 0.067 62.394 62.300 0.044 0.000 1.055 104 V CB 1.138 32.985 31.823 0.040 0.000 0.969 104 V HN 0.717 nan 8.190 nan 0.000 0.482 105 V N 3.826 123.758 119.914 0.031 0.000 2.575 105 V HA 0.141 4.261 4.120 0.000 0.000 0.242 105 V C 0.787 176.893 176.094 0.020 0.000 1.045 105 V CA 0.988 63.302 62.300 0.024 0.000 1.065 105 V CB -0.107 31.730 31.823 0.023 0.000 0.717 105 V HN 0.845 nan 8.190 nan 0.000 0.467 106 K N 1.346 121.759 120.400 0.022 0.000 2.652 106 K HA 0.349 4.669 4.320 0.000 0.000 0.249 106 K C -3.040 173.574 176.600 0.023 0.000 0.986 106 K CA -1.549 54.750 56.287 0.019 0.000 0.867 106 K CB 2.748 35.259 32.500 0.017 0.000 1.201 106 K HN 0.063 nan 8.250 nan 0.000 0.450 107 P HA 0.561 nan 4.420 nan 0.000 0.281 107 P C -0.563 176.750 177.300 0.021 0.000 1.281 107 P CA -0.300 62.815 63.100 0.024 0.000 0.811 107 P CB 1.639 33.350 31.700 0.018 0.000 1.154 108 G N -0.485 108.330 108.800 0.025 0.000 2.384 108 G HA2 0.209 4.169 3.960 0.000 0.000 0.300 108 G HA3 0.209 4.169 3.960 0.000 0.000 0.300 108 G C 0.659 175.574 174.900 0.026 0.000 1.582 108 G CA -0.237 44.876 45.100 0.022 0.000 0.875 108 G HN 0.575 nan 8.290 nan 0.000 0.628 109 R N -0.634 119.879 120.500 0.022 0.000 2.227 109 R HA -0.224 4.116 4.340 0.000 0.000 0.246 109 R C 1.734 178.050 176.300 0.028 0.000 1.119 109 R CA 2.947 59.061 56.100 0.023 0.000 0.930 109 R CB -1.065 29.246 30.300 0.017 0.000 0.912 109 R HN 0.413 nan 8.270 nan 0.000 0.435 110 T N -0.384 114.184 114.554 0.024 0.000 3.056 110 T HA 0.277 4.627 4.350 0.000 0.000 0.241 110 T C -0.172 174.544 174.700 0.026 0.000 1.006 110 T CA 0.019 62.133 62.100 0.024 0.000 1.115 110 T CB 0.291 69.169 68.868 0.017 0.000 0.939 110 T HN -0.087 nan 8.240 nan 0.000 0.462 111 L N 1.761 122.999 121.223 0.024 0.000 2.322 111 L HA 0.551 4.891 4.340 0.000 0.000 0.281 111 L C -0.256 176.632 176.870 0.029 0.000 1.014 111 L CA -0.122 54.733 54.840 0.025 0.000 0.815 111 L CB 1.725 43.795 42.059 0.018 0.000 1.247 111 L HN -0.016 nan 8.230 nan 0.000 0.421 112 T N 2.443 117.018 114.554 0.035 0.000 2.861 112 T HA 0.645 4.995 4.350 0.000 0.000 0.287 112 T C -0.775 173.949 174.700 0.039 0.000 1.003 112 T CA -0.432 61.691 62.100 0.039 0.000 0.977 112 T CB 1.882 70.781 68.868 0.052 0.000 0.996 112 T HN 0.161 nan 8.240 nan 0.000 0.448 113 V N 2.662 122.597 119.914 0.036 0.000 2.398 113 V HA 0.857 4.977 4.120 0.000 0.000 0.286 113 V C 0.069 176.187 176.094 0.040 0.000 1.026 113 V CA -0.559 61.763 62.300 0.036 0.000 0.868 113 V CB 1.210 33.050 31.823 0.029 0.000 0.982 113 V HN 1.097 nan 8.190 nan 0.000 0.443 114 A N 3.398 126.245 122.820 0.045 0.000 2.469 114 A HA 0.922 5.242 4.320 0.000 0.000 0.299 114 A C -0.453 177.155 177.584 0.040 0.000 1.098 114 A CA -0.588 51.477 52.037 0.047 0.000 0.737 114 A CB 2.344 21.379 19.000 0.057 0.000 1.312 114 A HN 0.694 nan 8.150 nan 0.000 0.414 115 T N -0.668 113.909 114.554 0.038 0.000 2.906 115 T HA 0.801 5.152 4.350 0.000 0.000 0.295 115 T C -0.821 173.900 174.700 0.035 0.000 1.075 115 T CA 0.295 62.410 62.100 0.026 0.000 1.005 115 T CB 1.451 70.331 68.868 0.020 0.000 1.136 115 T HN 2.202 nan 8.240 nan 0.000 0.498 116 A N 1.951 124.781 122.820 0.018 0.000 2.604 116 A HA 0.754 5.074 4.320 0.000 0.000 0.295 116 A C -0.776 176.805 177.584 -0.005 0.000 1.067 116 A CA -0.707 51.355 52.037 0.041 0.000 0.683 116 A CB 1.782 20.823 19.000 0.068 0.000 1.281 116 A HN 0.766 nan 8.150 nan 0.000 0.407 117 T N 0.921 115.475 114.554 0.001 0.000 2.861 117 T HA 0.724 5.074 4.350 0.000 0.000 0.287 117 T C -0.173 174.367 174.700 -0.267 0.000 1.003 117 T CA 0.214 62.202 62.100 -0.186 0.000 0.977 117 T CB 1.680 70.382 68.868 -0.276 0.000 0.996 117 T HN 1.537 nan 8.240 nan 0.000 0.448 118 A N 2.577 125.155 122.820 -0.404 0.000 2.312 118 A HA 0.852 5.172 4.320 0.000 0.000 0.326 118 A C -1.567 175.643 177.584 -0.625 0.000 1.172 118 A CA -0.560 51.212 52.037 -0.441 0.000 0.821 118 A CB 0.543 19.412 19.000 -0.218 0.000 1.166 118 A HN 0.798 nan 8.150 nan 0.000 0.493 119 Y N -0.124 120.018 120.300 -0.265 0.000 2.512 119 Y HA 0.633 5.183 4.550 0.000 0.000 0.348 119 Y C 0.360 176.223 175.900 -0.061 0.000 0.990 119 Y CA -0.493 57.502 58.100 -0.176 0.000 1.033 119 Y CB 2.374 40.691 38.460 -0.238 0.000 1.259 119 Y HN 0.865 nan 8.280 nan 0.000 0.461 120 A N 2.344 125.179 122.820 0.025 0.000 2.342 120 A HA 0.820 5.140 4.320 0.000 0.000 0.323 120 A C -1.801 175.608 177.584 -0.292 0.000 1.125 120 A CA -0.554 51.443 52.037 -0.067 0.000 0.785 120 A CB 0.330 19.385 19.000 0.092 0.000 1.221 120 A HN 0.555 nan 8.150 nan 0.000 0.463 121 F N 2.150 121.901 119.950 -0.331 0.000 2.375 121 F HA 0.481 5.008 4.527 0.000 0.000 0.361 121 F C 1.142 176.810 175.800 -0.219 0.000 1.117 121 F CA -0.286 57.586 58.000 -0.213 0.000 1.037 121 F CB 1.748 40.638 39.000 -0.183 0.000 1.192 121 F HN 0.737 nan 8.300 nan 0.000 0.452 122 R N 0.913 121.400 120.500 -0.021 0.000 1.121 122 R HA 0.137 4.477 4.340 0.000 0.000 0.083 122 R C -0.074 176.227 176.300 0.002 0.000 1.153 122 R CA -0.405 55.675 56.100 -0.034 0.000 2.054 122 R CB -0.024 30.253 30.300 -0.038 0.000 0.854 122 R HN 0.411 nan 8.270 nan 0.000 0.703 123 D N 1.023 121.422 120.400 -0.002 0.000 2.767 123 D HA 0.098 4.738 4.640 0.000 0.000 0.231 123 D C 0.522 176.840 176.300 0.029 0.000 1.105 123 D CA 0.655 54.659 54.000 0.007 0.000 1.024 123 D CB 0.027 40.825 40.800 -0.002 0.000 1.123 123 D HN 0.795 nan 8.370 nan 0.000 0.470 124 G N 1.650 110.493 108.800 0.071 0.000 2.189 124 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 124 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 124 G C 0.348 175.334 174.900 0.143 0.000 0.975 124 G CA 0.188 45.363 45.100 0.126 0.000 0.644 124 G HN 0.493 nan 8.290 nan 0.000 0.537 125 E N 0.750 120.982 120.200 0.052 0.000 2.146 125 E HA 0.458 4.808 4.350 0.000 0.000 0.282 125 E C 0.156 176.646 176.600 -0.184 0.000 0.989 125 E CA -0.611 55.767 56.400 -0.038 0.000 0.799 125 E CB 0.475 30.149 29.700 -0.043 0.000 1.088 125 E HN 0.413 nan 8.360 nan 0.000 0.397 126 E N 4.894 124.898 120.200 -0.327 0.000 2.283 126 E HA 0.238 4.588 4.350 0.000 0.000 0.278 126 E C -0.873 175.543 176.600 -0.307 0.000 1.027 126 E CA -0.371 55.651 56.400 -0.630 0.000 0.843 126 E CB 0.742 29.988 29.700 -0.755 0.000 1.062 126 E HN 0.458 nan 8.360 nan 0.000 0.401 127 R N 2.102 122.455 120.500 -0.245 0.000 2.626 127 R HA 0.469 4.809 4.340 0.000 0.000 0.274 127 R C -1.200 175.091 176.300 -0.016 0.000 1.031 127 R CA -0.913 55.135 56.100 -0.088 0.000 0.898 127 R CB 1.968 32.209 30.300 -0.098 0.000 1.222 127 R HN 0.536 nan 8.270 nan 0.000 0.455 128 A N 2.903 125.707 122.820 -0.026 0.000 2.409 128 A HA 0.368 4.688 4.320 0.000 0.000 0.262 128 A C 1.008 178.477 177.584 -0.191 0.000 1.113 128 A CA -0.447 51.441 52.037 -0.249 0.000 0.790 128 A CB -0.165 18.680 19.000 -0.258 0.000 1.046 128 A HN 0.924 nan 8.150 nan 0.000 0.496 129 I N -1.119 119.322 120.570 -0.215 0.000 4.323 129 I HA 0.635 4.805 4.170 0.000 0.000 0.328 129 I C 0.540 176.632 176.117 -0.043 0.000 1.310 129 I CA 0.379 61.631 61.300 -0.080 0.000 1.186 129 I CB 0.317 38.322 38.000 0.008 0.000 1.130 129 I HN 0.585 nan 8.210 nan 0.000 0.411 130 A N 0.438 123.171 122.820 -0.144 0.000 2.605 130 A HA 0.717 5.037 4.320 0.000 0.000 0.294 130 A C -0.823 176.629 177.584 -0.220 0.000 1.062 130 A CA -0.299 51.645 52.037 -0.155 0.000 0.682 130 A CB 1.587 20.552 19.000 -0.058 0.000 1.278 130 A HN 0.066 nan 8.150 nan 0.000 0.410 131 T N 1.323 115.738 114.554 -0.232 0.000 2.886 131 T HA 0.672 5.023 4.350 0.000 0.000 0.292 131 T C -0.803 173.789 174.700 -0.180 0.000 1.012 131 T CA -0.334 61.658 62.100 -0.180 0.000 0.982 131 T CB 0.747 69.530 68.868 -0.142 0.000 1.018 131 T HN 1.031 nan 8.240 nan 0.000 0.451 132 M N 3.426 122.950 119.600 -0.126 0.000 2.530 132 M HA 0.641 5.121 4.480 0.000 0.000 0.307 132 M C -1.482 174.791 176.300 -0.045 0.000 1.161 132 M CA -0.360 54.873 55.300 -0.111 0.000 0.903 132 M CB 2.364 34.865 32.600 -0.166 0.000 1.711 132 M HN 0.583 nan 8.290 nan 0.000 0.451 133 T N 2.979 117.531 114.554 -0.003 0.000 2.881 133 T HA 0.806 5.156 4.350 0.000 0.000 0.291 133 T C -1.229 173.518 174.700 0.078 0.000 0.990 133 T CA -0.562 61.554 62.100 0.027 0.000 0.976 133 T CB 1.444 70.326 68.868 0.022 0.000 0.970 133 T HN 0.736 nan 8.240 nan 0.000 0.438 134 A N 2.583 125.451 122.820 0.080 0.000 2.413 134 A HA 0.870 5.190 4.320 0.000 0.000 0.307 134 A C -0.257 177.378 177.584 0.086 0.000 1.087 134 A CA -0.805 51.309 52.037 0.128 0.000 0.750 134 A CB 1.439 20.526 19.000 0.145 0.000 1.296 134 A HN 0.630 nan 8.150 nan 0.000 0.423 135 T N 1.937 116.541 114.554 0.083 0.000 2.779 135 T HA 0.598 4.948 4.350 0.000 0.000 0.280 135 T C -0.569 174.159 174.700 0.046 0.000 0.987 135 T CA -0.009 62.122 62.100 0.051 0.000 0.966 135 T CB 0.332 69.219 68.868 0.032 0.000 0.933 135 T HN 0.439 nan 8.240 nan 0.000 0.442 136 L N 2.934 124.181 121.223 0.039 0.000 2.333 136 L HA 0.733 5.073 4.340 0.000 0.000 0.269 136 L C -0.305 176.580 176.870 0.026 0.000 1.010 136 L CA -0.870 53.987 54.840 0.029 0.000 0.818 136 L CB 2.084 44.163 42.059 0.033 0.000 1.306 136 L HN 0.500 nan 8.230 nan 0.000 0.430 137 M N 1.709 121.318 119.600 0.016 0.000 2.395 137 M HA 0.760 5.240 4.480 0.000 0.000 0.307 137 M C -1.090 175.227 176.300 0.028 0.000 1.091 137 M CA -0.568 54.744 55.300 0.020 0.000 0.919 137 M CB 2.058 34.663 32.600 0.008 0.000 1.662 137 M HN 0.710 nan 8.290 nan 0.000 0.440 138 A N 5.740 128.586 122.820 0.043 0.000 2.276 138 A HA 0.617 4.937 4.320 0.000 0.000 0.300 138 A C -1.111 176.500 177.584 0.045 0.000 1.235 138 A CA -0.551 51.524 52.037 0.064 0.000 0.867 138 A CB 0.037 19.083 19.000 0.076 0.000 1.137 138 A HN 0.894 nan 8.150 nan 0.000 0.527 139 L N 4.452 125.703 121.223 0.046 0.000 2.277 139 L HA 0.400 4.740 4.340 0.000 0.000 0.284 139 L C -0.503 176.392 176.870 0.041 0.000 1.028 139 L CA -0.647 54.212 54.840 0.030 0.000 0.835 139 L CB 0.847 42.914 42.059 0.014 0.000 1.215 139 L HN 0.775 nan 8.230 nan 0.000 0.425 140 I N 0.600 121.189 120.570 0.031 0.000 2.428 140 I HA 0.918 5.088 4.170 0.000 0.000 0.296 140 I C 0.755 176.881 176.117 0.016 0.000 0.985 140 I CA -0.019 61.297 61.300 0.027 0.000 1.260 140 I CB 1.272 39.283 38.000 0.018 0.000 1.389 140 I HN 0.672 nan 8.210 nan 0.000 0.484 141 G N 0.000 108.808 108.800 0.013 0.000 5.446 141 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 141 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 141 G CA 0.000 45.105 45.100 0.008 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925