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 1yeq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPYTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 H N 1.587 120.632 119.070 -0.043 0.000 2.000 2 H HA -0.174 4.383 4.556 0.002 0.000 0.321 2 H C -1.225 174.079 175.328 -0.040 0.000 0.878 2 H CA 0.599 56.625 56.048 -0.037 0.000 1.061 2 H CB -0.795 28.950 29.762 -0.028 0.000 1.579 2 H HN 0.287 nan 8.280 nan 0.000 0.316 3 L N 3.374 124.503 121.223 -0.158 0.000 2.257 3 L HA 0.141 4.483 4.340 0.002 0.000 0.290 3 L C 0.833 177.560 176.870 -0.238 0.000 1.044 3 L CA -0.232 54.491 54.840 -0.195 0.000 0.810 3 L CB 1.479 43.458 42.059 -0.133 0.000 1.193 3 L HN 0.260 nan 8.230 nan 0.000 0.425 4 T N 5.745 120.133 114.554 -0.277 0.000 2.940 4 T HA 0.013 4.365 4.350 0.002 0.000 0.309 4 T C -1.536 173.085 174.700 -0.132 0.000 1.056 4 T CA -0.682 61.289 62.100 -0.215 0.000 1.137 4 T CB 0.898 69.658 68.868 -0.179 0.000 0.976 4 T HN 0.434 nan 8.240 nan 0.000 0.547 5 P HA -0.168 nan 4.420 nan 0.000 0.217 5 P C 1.493 178.755 177.300 -0.064 0.000 1.151 5 P CA 1.028 64.086 63.100 -0.071 0.000 0.849 5 P CB 0.124 31.793 31.700 -0.052 0.000 0.787 6 E N -0.248 119.915 120.200 -0.063 0.000 2.427 6 E HA -0.121 4.230 4.350 0.002 0.000 0.196 6 E C 1.510 178.074 176.600 -0.061 0.000 1.028 6 E CA 0.841 57.210 56.400 -0.052 0.000 0.864 6 E CB -0.585 29.089 29.700 -0.043 0.000 0.813 6 E HN 0.434 nan 8.360 nan 0.000 0.514 7 E N 1.281 121.432 120.200 -0.082 0.000 2.140 7 E HA 0.000 4.351 4.350 0.002 0.000 0.191 7 E C 1.925 178.462 176.600 -0.106 0.000 0.973 7 E CA 0.231 56.575 56.400 -0.094 0.000 0.829 7 E CB 0.147 29.778 29.700 -0.116 0.000 0.781 7 E HN 0.129 nan 8.360 nan 0.000 0.466 8 K N 0.620 120.958 120.400 -0.103 0.000 2.020 8 K HA -0.162 4.159 4.320 0.002 0.000 0.212 8 K C 2.414 178.966 176.600 -0.079 0.000 1.050 8 K CA 1.461 57.687 56.287 -0.102 0.000 0.929 8 K CB -0.243 32.207 32.500 -0.085 0.000 0.714 8 K HN -0.063 nan 8.250 nan 0.000 0.443 9 S N 0.104 115.770 115.700 -0.057 0.000 2.368 9 S HA -0.154 4.318 4.470 0.002 0.000 0.225 9 S C 1.950 176.538 174.600 -0.020 0.000 1.030 9 S CA 1.268 59.448 58.200 -0.033 0.000 0.999 9 S CB -0.205 62.978 63.200 -0.029 0.000 0.844 9 S HN 0.404 nan 8.310 nan 0.000 0.459 10 A N 0.871 123.673 122.820 -0.030 0.000 1.865 10 A HA -0.042 4.279 4.320 0.002 0.000 0.217 10 A C 2.350 179.954 177.584 0.033 0.000 1.191 10 A CA 1.940 53.973 52.037 -0.005 0.000 0.623 10 A CB -1.241 17.747 19.000 -0.019 0.000 0.826 10 A HN 0.427 nan 8.150 nan 0.000 0.444 11 V N -0.421 119.467 119.914 -0.044 0.000 2.233 11 V HA -0.272 3.849 4.120 0.002 0.000 0.247 11 V C 2.768 178.910 176.094 0.079 0.000 1.050 11 V CA 2.633 64.866 62.300 -0.112 0.000 1.010 11 V CB -1.325 30.236 31.823 -0.437 0.000 0.637 11 V HN 0.632 nan 8.190 nan 0.000 0.444 12 T N 0.366 114.934 114.554 0.024 0.000 2.624 12 T HA -0.294 4.057 4.350 0.002 0.000 0.268 12 T C 1.947 176.736 174.700 0.149 0.000 1.041 12 T CA 2.093 64.245 62.100 0.087 0.000 1.159 12 T CB -0.549 68.335 68.868 0.028 0.000 0.863 12 T HN 0.602 nan 8.240 nan 0.000 0.434 13 A N 0.207 123.081 122.820 0.090 0.000 2.019 13 A HA 0.041 4.363 4.320 0.002 0.000 0.219 13 A C 2.226 179.845 177.584 0.058 0.000 1.164 13 A CA 1.160 53.237 52.037 0.066 0.000 0.644 13 A CB -0.615 18.401 19.000 0.028 0.000 0.805 13 A HN 0.467 nan 8.150 nan 0.000 0.449 14 L N -1.836 119.445 121.223 0.096 0.000 2.162 14 L HA -0.007 4.335 4.340 0.002 0.000 0.205 14 L C 2.291 179.205 176.870 0.073 0.000 1.086 14 L CA 1.019 55.843 54.840 -0.027 0.000 0.778 14 L CB -0.307 41.766 42.059 0.023 0.000 0.928 14 L HN 0.691 nan 8.230 nan 0.000 0.446 15 W N 0.518 121.878 121.300 0.100 0.000 2.338 15 W HA -0.171 4.490 4.660 0.002 0.000 0.304 15 W C 1.787 178.366 176.519 0.100 0.000 1.212 15 W CA 1.306 58.741 57.345 0.149 0.000 1.264 15 W CB -0.314 29.256 29.460 0.182 0.000 1.142 15 W HN 0.353 nan 8.180 nan 0.000 0.512 16 G N 0.510 109.429 108.800 0.199 0.000 2.740 16 G HA2 -0.224 3.737 3.960 0.002 0.000 0.208 16 G HA3 -0.224 3.737 3.960 0.002 0.000 0.208 16 G C 1.206 176.115 174.900 0.016 0.000 1.148 16 G CA 0.409 45.561 45.100 0.087 0.000 0.795 16 G HN 0.267 nan 8.290 nan 0.000 0.526 17 K N -0.369 120.027 120.400 -0.005 0.000 2.469 17 K HA 0.240 4.561 4.320 0.002 0.000 0.204 17 K C -0.174 176.495 176.600 0.115 0.000 1.047 17 K CA -0.287 56.033 56.287 0.054 0.000 1.072 17 K CB 1.636 34.176 32.500 0.067 0.000 0.863 17 K HN 0.080 nan 8.250 nan 0.000 0.530 18 V N 2.557 122.427 119.914 -0.074 0.000 2.530 18 V HA 0.045 4.167 4.120 0.002 0.000 0.282 18 V C 0.284 176.240 176.094 -0.230 0.000 1.048 18 V CA -0.682 61.496 62.300 -0.204 0.000 0.997 18 V CB 0.997 32.382 31.823 -0.730 0.000 0.987 18 V HN 0.248 nan 8.190 nan 0.000 0.477 19 N N 4.785 123.365 118.700 -0.200 0.000 2.663 19 N HA 0.085 4.826 4.740 0.002 0.000 0.250 19 N C 1.014 176.402 175.510 -0.203 0.000 1.129 19 N CA 0.029 52.983 53.050 -0.160 0.000 0.995 19 N CB 1.067 39.489 38.487 -0.109 0.000 1.324 19 N HN 0.434 nan 8.380 nan 0.000 0.512 20 V N 2.818 122.612 119.914 -0.200 0.000 2.277 20 V HA -0.352 3.770 4.120 0.002 0.000 0.255 20 V C 1.467 177.494 176.094 -0.113 0.000 1.074 20 V CA 2.200 64.403 62.300 -0.161 0.000 1.058 20 V CB -0.488 31.290 31.823 -0.075 0.000 0.656 20 V HN 0.536 nan 8.190 nan 0.000 0.449 21 D N -0.491 119.860 120.400 -0.081 0.000 2.123 21 D HA -0.155 4.487 4.640 0.002 0.000 0.196 21 D C 2.274 178.534 176.300 -0.066 0.000 0.992 21 D CA 1.653 55.620 54.000 -0.055 0.000 0.833 21 D CB -0.179 40.599 40.800 -0.036 0.000 0.954 21 D HN 0.661 nan 8.370 nan 0.000 0.455 22 E N 0.101 120.249 120.200 -0.086 0.000 2.051 22 E HA -0.064 4.287 4.350 0.002 0.000 0.189 22 E C 2.324 178.839 176.600 -0.142 0.000 0.979 22 E CA 0.585 56.945 56.400 -0.068 0.000 0.803 22 E CB -0.051 29.654 29.700 0.009 0.000 0.761 22 E HN 0.093 nan 8.360 nan 0.000 0.451 23 V N 1.701 121.445 119.914 -0.282 0.000 2.332 23 V HA -0.220 3.901 4.120 0.002 0.000 0.248 23 V C 2.455 178.440 176.094 -0.181 0.000 1.055 23 V CA 2.067 64.165 62.300 -0.337 0.000 1.038 23 V CB -1.237 30.332 31.823 -0.424 0.000 0.651 23 V HN 0.422 nan 8.190 nan 0.000 0.450 24 G N 0.248 108.970 108.800 -0.130 0.000 2.491 24 G HA2 -0.207 3.754 3.960 0.002 0.000 0.218 24 G HA3 -0.207 3.754 3.960 0.002 0.000 0.218 24 G C 1.626 176.487 174.900 -0.065 0.000 1.180 24 G CA 1.080 46.134 45.100 -0.076 0.000 0.774 24 G HN 0.597 nan 8.290 nan 0.000 0.562 25 G N 0.175 108.942 108.800 -0.055 0.000 2.408 25 G HA2 -0.085 3.877 3.960 0.002 0.000 0.217 25 G HA3 -0.085 3.877 3.960 0.002 0.000 0.217 25 G C 1.614 176.488 174.900 -0.044 0.000 1.150 25 G CA 1.157 46.234 45.100 -0.038 0.000 0.776 25 G HN 0.499 nan 8.290 nan 0.000 0.542 26 E N 0.353 120.521 120.200 -0.052 0.000 2.150 26 E HA 0.080 4.432 4.350 0.002 0.000 0.193 26 E C 2.608 179.169 176.600 -0.065 0.000 0.985 26 E CA 1.163 57.535 56.400 -0.048 0.000 0.814 26 E CB -0.182 29.509 29.700 -0.014 0.000 0.752 26 E HN 0.352 nan 8.360 nan 0.000 0.466 27 A N -0.041 122.735 122.820 -0.073 0.000 1.861 27 A HA -0.039 4.282 4.320 0.002 0.000 0.212 27 A C 2.029 179.589 177.584 -0.039 0.000 1.199 27 A CA 0.819 52.819 52.037 -0.062 0.000 0.613 27 A CB -0.678 18.275 19.000 -0.078 0.000 0.846 27 A HN 0.316 nan 8.150 nan 0.000 0.446 28 L N 0.363 121.557 121.223 -0.047 0.000 2.046 28 L HA -0.048 4.293 4.340 0.002 0.000 0.208 28 L C 2.468 179.297 176.870 -0.068 0.000 1.077 28 L CA 2.156 56.962 54.840 -0.056 0.000 0.747 28 L CB -1.015 40.999 42.059 -0.075 0.000 0.896 28 L HN 0.359 nan 8.230 nan 0.000 0.432 29 G N -1.293 107.473 108.800 -0.057 0.000 2.422 29 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 29 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 29 G C 1.781 176.648 174.900 -0.054 0.000 1.146 29 G CA 0.561 45.628 45.100 -0.054 0.000 0.769 29 G HN 0.347 nan 8.290 nan 0.000 0.547 30 R N -0.709 119.758 120.500 -0.054 0.000 2.189 30 R HA 0.122 4.463 4.340 0.002 0.000 0.218 30 R C 2.350 178.628 176.300 -0.038 0.000 1.074 30 R CA 0.527 56.588 56.100 -0.065 0.000 0.991 30 R CB -0.210 30.044 30.300 -0.077 0.000 0.883 30 R HN 0.399 nan 8.270 nan 0.000 0.457 31 L N 0.537 121.767 121.223 0.012 0.000 2.095 31 L HA -0.045 4.297 4.340 0.002 0.000 0.204 31 L C 1.764 178.669 176.870 0.059 0.000 1.080 31 L CA 1.499 56.400 54.840 0.101 0.000 0.759 31 L CB -0.087 42.043 42.059 0.119 0.000 0.914 31 L HN 0.059 nan 8.230 nan 0.000 0.439 32 L N -1.596 119.629 121.223 0.003 0.000 2.141 32 L HA -0.135 4.207 4.340 0.002 0.000 0.209 32 L C 2.335 179.180 176.870 -0.041 0.000 1.094 32 L CA 0.606 55.441 54.840 -0.008 0.000 0.763 32 L CB -0.569 41.465 42.059 -0.042 0.000 0.908 32 L HN 0.121 nan 8.230 nan 0.000 0.437 33 V N -1.155 118.720 119.914 -0.064 0.000 2.379 33 V HA -0.128 3.993 4.120 0.002 0.000 0.243 33 V C 2.242 178.247 176.094 -0.149 0.000 1.035 33 V CA 0.988 63.236 62.300 -0.088 0.000 1.035 33 V CB 0.554 32.327 31.823 -0.083 0.000 0.673 33 V HN 0.130 nan 8.190 nan 0.000 0.457 34 V N -1.300 118.484 119.914 -0.217 0.000 2.548 34 V HA -0.101 4.020 4.120 0.002 0.000 0.249 34 V C 0.714 176.427 176.094 -0.635 0.000 1.055 34 V CA 1.277 63.316 62.300 -0.434 0.000 1.065 34 V CB -0.476 31.022 31.823 -0.542 0.000 0.681 34 V HN 0.604 nan 8.190 nan 0.000 0.462 35 Y N -0.705 119.468 120.300 -0.211 0.000 2.747 35 Y HA 0.387 4.938 4.550 0.002 0.000 0.362 35 Y C -1.828 173.729 175.900 -0.572 0.000 1.026 35 Y CA -2.791 55.014 58.100 -0.491 0.000 1.135 35 Y CB 0.426 38.533 38.460 -0.588 0.000 1.175 35 Y HN 0.193 nan 8.280 nan 0.000 0.643 36 P HA -0.243 nan 4.420 nan 0.000 0.220 36 P C 1.015 178.286 177.300 -0.049 0.000 1.144 36 P CA 1.697 64.741 63.100 -0.092 0.000 0.800 36 P CB -0.139 31.552 31.700 -0.015 0.000 0.772 37 Y N -1.297 119.051 120.300 0.080 0.000 2.293 37 Y HA -0.142 4.409 4.550 0.002 0.000 0.291 37 Y C 2.246 178.146 175.900 -0.000 0.000 1.137 37 Y CA 1.339 59.453 58.100 0.024 0.000 1.202 37 Y CB -2.603 35.871 38.460 0.022 0.000 0.990 37 Y HN -0.033 nan 8.280 nan 0.000 0.537 38 T N -1.672 112.870 114.554 -0.021 0.000 3.025 38 T HA -0.186 4.166 4.350 0.002 0.000 0.270 38 T C 1.397 176.195 174.700 0.164 0.000 1.126 38 T CA 1.178 63.371 62.100 0.155 0.000 1.105 38 T CB -0.523 68.489 68.868 0.239 0.000 0.884 38 T HN 0.601 nan 8.240 nan 0.000 0.522 39 Q N 1.008 120.857 119.800 0.082 0.000 2.297 39 Q HA -0.159 4.182 4.340 0.002 0.000 0.208 39 Q C 2.559 178.554 176.000 -0.009 0.000 0.981 39 Q CA 1.462 57.325 55.803 0.101 0.000 0.876 39 Q CB -0.331 28.433 28.738 0.042 0.000 0.921 39 Q HN 0.808 nan 8.270 nan 0.000 0.446 40 R N -0.090 120.299 120.500 -0.185 0.000 2.127 40 R HA -0.149 4.192 4.340 0.002 0.000 0.238 40 R C 1.188 177.236 176.300 -0.420 0.000 1.134 40 R CA 1.605 57.498 56.100 -0.345 0.000 0.975 40 R CB -0.482 29.512 30.300 -0.509 0.000 0.865 40 R HN 0.157 nan 8.270 nan 0.000 0.447 41 F N -0.213 119.572 119.950 -0.274 0.000 2.780 41 F HA 0.201 4.730 4.527 0.002 0.000 0.299 41 F C 0.602 175.890 175.800 -0.854 0.000 1.146 41 F CA 0.184 57.840 58.000 -0.573 0.000 1.428 41 F CB 0.187 38.710 39.000 -0.796 0.000 1.115 41 F HN -0.082 nan 8.300 nan 0.000 0.583 42 F N -0.830 119.016 119.950 -0.174 0.000 2.735 42 F HA 0.227 4.755 4.527 0.002 0.000 0.308 42 F C 1.560 177.158 175.800 -0.336 0.000 1.112 42 F CA -0.686 56.973 58.000 -0.567 0.000 1.235 42 F CB -0.418 38.021 39.000 -0.936 0.000 1.027 42 F HN -0.148 nan 8.300 nan 0.000 0.528 43 E N 0.425 120.620 120.200 -0.008 0.000 2.136 43 E HA -0.257 4.094 4.350 0.002 0.000 0.202 43 E C 1.996 178.685 176.600 0.149 0.000 1.019 43 E CA 1.864 58.298 56.400 0.057 0.000 0.819 43 E CB -0.463 29.249 29.700 0.019 0.000 0.739 43 E HN 0.402 nan 8.360 nan 0.000 0.458 44 S N -0.066 115.753 115.700 0.198 0.000 2.894 44 S HA -0.026 4.446 4.470 0.002 0.000 0.231 44 S C 1.002 175.889 174.600 0.479 0.000 0.971 44 S CA 0.106 58.470 58.200 0.274 0.000 1.005 44 S CB -0.382 62.954 63.200 0.227 0.000 0.799 44 S HN 0.047 nan 8.310 nan 0.000 0.527 45 F N 1.194 121.193 119.950 0.081 0.000 2.694 45 F HA 0.475 5.004 4.527 0.003 0.000 0.292 45 F C 1.867 177.694 175.800 0.044 0.000 1.121 45 F CA -0.313 57.727 58.000 0.066 0.000 1.352 45 F CB -0.013 39.037 39.000 0.084 0.000 1.107 45 F HN 0.500 nan 8.300 nan 0.000 0.597 46 G N 0.103 109.044 108.800 0.236 0.000 2.578 46 G HA2 -0.243 3.718 3.960 0.002 0.000 0.232 46 G HA3 -0.243 3.718 3.960 0.002 0.000 0.232 46 G C -0.699 174.263 174.900 0.104 0.000 1.176 46 G CA -0.347 44.832 45.100 0.131 0.000 0.968 46 G HN 0.068 nan 8.290 nan 0.000 0.583 47 D N 1.637 122.082 120.400 0.074 0.000 2.402 47 D HA 0.318 4.959 4.640 0.002 0.000 0.268 47 D C 1.282 177.617 176.300 0.059 0.000 1.294 47 D CA 0.452 54.484 54.000 0.053 0.000 0.945 47 D CB -0.095 40.727 40.800 0.037 0.000 1.112 47 D HN 0.414 nan 8.370 nan 0.000 0.517 48 L N 2.580 123.834 121.223 0.051 0.000 3.122 48 L HA 0.040 4.382 4.340 0.002 0.000 0.274 48 L C 1.842 178.725 176.870 0.022 0.000 1.222 48 L CA -0.098 54.767 54.840 0.042 0.000 1.028 48 L CB 0.227 42.316 42.059 0.050 0.000 1.386 48 L HN 0.274 nan 8.230 nan 0.000 0.578 49 S N -1.127 114.584 115.700 0.019 0.000 2.383 49 S HA -0.055 4.417 4.470 0.002 0.000 0.227 49 S C 1.087 175.689 174.600 0.002 0.000 1.026 49 S CA 0.900 59.106 58.200 0.010 0.000 0.981 49 S CB -0.472 62.734 63.200 0.010 0.000 0.818 49 S HN 0.502 nan 8.310 nan 0.000 0.472 50 T N -2.259 112.296 114.554 0.000 0.000 2.893 50 T HA 0.548 4.900 4.350 0.002 0.000 0.291 50 T C -2.675 172.018 174.700 -0.013 0.000 1.028 50 T CA -2.117 59.978 62.100 -0.008 0.000 0.995 50 T CB 1.950 70.814 68.868 -0.007 0.000 1.051 50 T HN -0.247 nan 8.240 nan 0.000 0.470 51 P HA -0.175 nan 4.420 nan 0.000 0.219 51 P C 1.111 178.396 177.300 -0.024 0.000 1.161 51 P CA 1.338 64.420 63.100 -0.031 0.000 0.909 51 P CB 0.014 31.692 31.700 -0.038 0.000 0.793 52 D N -1.369 119.019 120.400 -0.020 0.000 2.149 52 D HA -0.133 4.508 4.640 0.002 0.000 0.198 52 D C 1.951 178.245 176.300 -0.009 0.000 0.990 52 D CA 1.594 55.584 54.000 -0.016 0.000 0.839 52 D CB -0.661 40.130 40.800 -0.014 0.000 0.948 52 D HN 0.090 nan 8.370 nan 0.000 0.460 53 A N 0.516 123.334 122.820 -0.004 0.000 1.855 53 A HA -0.138 4.184 4.320 0.002 0.000 0.215 53 A C 2.559 180.148 177.584 0.010 0.000 1.191 53 A CA 1.599 53.639 52.037 0.005 0.000 0.613 53 A CB -0.848 18.159 19.000 0.012 0.000 0.829 53 A HN 0.134 nan 8.150 nan 0.000 0.442 54 V N 0.321 120.239 119.914 0.006 0.000 2.231 54 V HA -0.349 3.772 4.120 0.002 0.000 0.248 54 V C 2.649 178.743 176.094 0.001 0.000 1.054 54 V CA 2.224 64.528 62.300 0.008 0.000 1.015 54 V CB -0.946 30.872 31.823 -0.009 0.000 0.638 54 V HN 0.519 nan 8.190 nan 0.000 0.444 55 M N 0.866 120.458 119.600 -0.013 0.000 2.279 55 M HA -0.042 4.439 4.480 0.002 0.000 0.264 55 M C 2.178 178.472 176.300 -0.010 0.000 1.062 55 M CA 1.919 57.208 55.300 -0.017 0.000 1.099 55 M CB -1.846 30.738 32.600 -0.027 0.000 1.394 55 M HN 0.482 nan 8.290 nan 0.000 0.426 56 G N 0.033 108.829 108.800 -0.006 0.000 2.712 56 G HA2 -0.105 3.857 3.960 0.002 0.000 0.212 56 G HA3 -0.105 3.857 3.960 0.002 0.000 0.212 56 G C 0.770 175.670 174.900 0.000 0.000 1.142 56 G CA -0.212 44.886 45.100 -0.004 0.000 0.789 56 G HN 0.423 nan 8.290 nan 0.000 0.535 57 N N 1.250 119.956 118.700 0.010 0.000 2.438 57 N HA 0.095 4.837 4.740 0.002 0.000 0.267 57 N C -1.589 173.920 175.510 -0.002 0.000 1.222 57 N CA -1.258 51.802 53.050 0.016 0.000 0.930 57 N CB 1.942 40.462 38.487 0.055 0.000 1.083 57 N HN -0.066 nan 8.380 nan 0.000 0.476 58 P HA -0.046 nan 4.420 nan 0.000 0.219 58 P C 0.916 178.171 177.300 -0.075 0.000 1.150 58 P CA 1.158 64.235 63.100 -0.039 0.000 0.814 58 P CB 0.407 32.082 31.700 -0.041 0.000 0.787 59 K N -0.560 119.754 120.400 -0.143 0.000 2.155 59 K HA -0.031 4.291 4.320 0.002 0.000 0.203 59 K C 1.892 178.356 176.600 -0.227 0.000 1.052 59 K CA 0.904 56.988 56.287 -0.338 0.000 0.948 59 K CB -0.585 31.499 32.500 -0.693 0.000 0.728 59 K HN 0.007 nan 8.250 nan 0.000 0.448 60 V N 1.692 121.608 119.914 0.003 0.000 2.307 60 V HA -0.250 3.871 4.120 0.002 0.000 0.245 60 V C 2.129 178.274 176.094 0.085 0.000 1.045 60 V CA 1.678 64.076 62.300 0.162 0.000 1.024 60 V CB -0.298 31.597 31.823 0.120 0.000 0.651 60 V HN 0.283 nan 8.190 nan 0.000 0.449 61 K N 0.062 120.479 120.400 0.028 0.000 2.009 61 K HA -0.177 4.145 4.320 0.002 0.000 0.210 61 K C 2.319 178.932 176.600 0.022 0.000 1.049 61 K CA 1.625 57.919 56.287 0.011 0.000 0.929 61 K CB -0.498 31.999 32.500 -0.005 0.000 0.714 61 K HN 0.456 nan 8.250 nan 0.000 0.440 62 A N 0.813 123.644 122.820 0.018 0.000 1.940 62 A HA -0.242 4.079 4.320 0.002 0.000 0.219 62 A C 1.942 179.586 177.584 0.099 0.000 1.176 62 A CA 1.993 54.050 52.037 0.034 0.000 0.631 62 A CB -0.793 18.208 19.000 0.002 0.000 0.814 62 A HN 0.412 nan 8.150 nan 0.000 0.446 63 H N -0.346 118.743 119.070 0.032 0.000 2.423 63 H HA 0.034 4.591 4.556 0.002 0.000 0.297 63 H C 2.120 177.512 175.328 0.106 0.000 1.075 63 H CA 1.459 57.576 56.048 0.114 0.000 1.342 63 H CB -0.581 29.333 29.762 0.254 0.000 1.395 63 H HN 0.323 nan 8.280 nan 0.000 0.530 64 G N 0.229 109.014 108.800 -0.025 0.000 2.418 64 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 64 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 64 G C 1.767 176.638 174.900 -0.048 0.000 1.158 64 G CA 0.765 45.817 45.100 -0.080 0.000 0.771 64 G HN 0.427 nan 8.290 nan 0.000 0.545 65 K N 0.234 120.629 120.400 -0.008 0.000 2.097 65 K HA -0.060 4.262 4.320 0.002 0.000 0.206 65 K C 2.419 179.046 176.600 0.044 0.000 1.049 65 K CA 1.485 57.782 56.287 0.018 0.000 0.933 65 K CB -0.119 32.395 32.500 0.023 0.000 0.717 65 K HN 0.234 nan 8.250 nan 0.000 0.442 66 K N -0.177 120.246 120.400 0.037 0.000 2.001 66 K HA -0.087 4.235 4.320 0.002 0.000 0.208 66 K C 1.829 178.465 176.600 0.059 0.000 1.048 66 K CA 1.362 57.691 56.287 0.070 0.000 0.932 66 K CB -0.031 32.547 32.500 0.129 0.000 0.715 66 K HN -0.046 nan 8.250 nan 0.000 0.437 67 V N 0.935 120.820 119.914 -0.047 0.000 2.295 67 V HA -0.241 3.880 4.120 0.002 0.000 0.246 67 V C 2.144 178.319 176.094 0.136 0.000 1.049 67 V CA 1.529 63.830 62.300 0.001 0.000 1.024 67 V CB -0.382 31.370 31.823 -0.120 0.000 0.648 67 V HN 0.268 nan 8.190 nan 0.000 0.447 68 L N 0.899 122.195 121.223 0.122 0.000 2.191 68 L HA -0.039 4.302 4.340 0.002 0.000 0.212 68 L C 2.417 179.490 176.870 0.339 0.000 1.103 68 L CA 2.023 57.006 54.840 0.238 0.000 0.769 68 L CB -1.213 40.941 42.059 0.159 0.000 0.908 68 L HN 0.351 nan 8.230 nan 0.000 0.438 69 G N -1.388 107.552 108.800 0.233 0.000 2.422 69 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 69 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 69 G C 1.649 176.699 174.900 0.250 0.000 1.146 69 G CA 0.713 45.951 45.100 0.231 0.000 0.769 69 G HN 0.507 nan 8.290 nan 0.000 0.547 70 A N -0.072 122.897 122.820 0.249 0.000 1.968 70 A HA 0.208 4.529 4.320 0.002 0.000 0.217 70 A C 2.105 179.892 177.584 0.337 0.000 1.169 70 A CA 0.995 53.194 52.037 0.270 0.000 0.638 70 A CB -0.443 18.720 19.000 0.271 0.000 0.812 70 A HN 0.304 nan 8.150 nan 0.000 0.446 71 F N 0.482 120.544 119.950 0.187 0.000 2.069 71 F HA -0.194 4.334 4.527 0.002 0.000 0.298 71 F C 2.857 178.668 175.800 0.018 0.000 1.113 71 F CA 1.986 60.060 58.000 0.124 0.000 1.214 71 F CB -0.311 38.734 39.000 0.076 0.000 0.978 71 F HN 0.221 nan 8.300 nan 0.000 0.474 72 S N -0.171 115.698 115.700 0.281 0.000 2.380 72 S HA -0.262 4.210 4.470 0.002 0.000 0.229 72 S C 1.753 176.395 174.600 0.069 0.000 1.043 72 S CA 1.774 60.069 58.200 0.158 0.000 1.038 72 S CB -0.488 62.960 63.200 0.414 0.000 0.872 72 S HN 0.405 nan 8.310 nan 0.000 0.456 73 D N 0.248 120.697 120.400 0.082 0.000 2.144 73 D HA -0.037 4.604 4.640 0.002 0.000 0.199 73 D C 2.052 178.335 176.300 -0.028 0.000 0.984 73 D CA 1.214 55.235 54.000 0.035 0.000 0.834 73 D CB -0.738 40.012 40.800 -0.082 0.000 0.955 73 D HN 0.517 nan 8.370 nan 0.000 0.465 74 G N 0.427 109.104 108.800 -0.206 0.000 2.448 74 G HA2 -0.132 3.829 3.960 0.002 0.000 0.218 74 G HA3 -0.132 3.829 3.960 0.002 0.000 0.218 74 G C 1.743 176.535 174.900 -0.181 0.000 1.135 74 G CA -0.014 44.893 45.100 -0.321 0.000 0.784 74 G HN 0.244 nan 8.290 nan 0.000 0.543 75 L N 0.261 121.376 121.223 -0.179 0.000 2.291 75 L HA 0.092 4.433 4.340 0.002 0.000 0.214 75 L C 2.997 179.788 176.870 -0.132 0.000 1.120 75 L CA 0.760 55.474 54.840 -0.210 0.000 0.799 75 L CB -0.035 41.810 42.059 -0.357 0.000 0.925 75 L HN 0.321 nan 8.230 nan 0.000 0.446 76 A N -1.782 120.999 122.820 -0.065 0.000 2.195 76 A HA -0.028 4.293 4.320 0.002 0.000 0.210 76 A C 1.165 178.625 177.584 -0.207 0.000 1.165 76 A CA 0.373 52.351 52.037 -0.098 0.000 0.806 76 A CB -0.364 18.596 19.000 -0.066 0.000 0.847 76 A HN 0.416 nan 8.150 nan 0.000 0.482 77 H N -1.008 117.963 119.070 -0.166 0.000 2.592 77 H HA 0.352 4.909 4.556 0.002 0.000 0.279 77 H C 1.132 176.354 175.328 -0.177 0.000 1.089 77 H CA -0.324 55.619 56.048 -0.175 0.000 1.150 77 H CB 0.077 29.696 29.762 -0.237 0.000 1.575 77 H HN 0.268 nan 8.280 nan 0.000 0.547 78 L N 0.287 121.463 121.223 -0.079 0.000 2.574 78 L HA -0.255 4.086 4.340 0.002 0.000 0.230 78 L C 0.462 177.282 176.870 -0.083 0.000 1.160 78 L CA 1.579 56.359 54.840 -0.101 0.000 0.807 78 L CB -0.040 41.949 42.059 -0.116 0.000 0.931 78 L HN 0.445 nan 8.230 nan 0.000 0.450 79 D N -1.969 118.389 120.400 -0.070 0.000 2.367 79 D HA -0.031 4.610 4.640 0.002 0.000 0.207 79 D C 0.778 177.045 176.300 -0.055 0.000 1.034 79 D CA 0.242 54.207 54.000 -0.059 0.000 0.861 79 D CB 0.204 40.970 40.800 -0.056 0.000 0.943 79 D HN 0.061 nan 8.370 nan 0.000 0.515 80 N N 0.427 119.092 118.700 -0.058 0.000 2.646 80 N HA 0.165 4.906 4.740 0.002 0.000 0.303 80 N C 0.483 175.926 175.510 -0.111 0.000 1.921 80 N CA -0.053 52.958 53.050 -0.065 0.000 0.872 80 N CB 0.104 38.568 38.487 -0.039 0.000 1.327 80 N HN -0.025 nan 8.380 nan 0.000 0.492 81 L N -0.048 121.105 121.223 -0.117 0.000 2.042 81 L HA -0.192 4.149 4.340 0.002 0.000 0.210 81 L C 2.016 178.826 176.870 -0.100 0.000 1.076 81 L CA 1.189 55.944 54.840 -0.142 0.000 0.749 81 L CB -0.129 41.898 42.059 -0.054 0.000 0.893 81 L HN 0.261 nan 8.230 nan 0.000 0.432 82 K N 0.202 120.554 120.400 -0.079 0.000 2.000 82 K HA -0.181 4.141 4.320 0.002 0.000 0.218 82 K C 1.945 178.529 176.600 -0.028 0.000 1.053 82 K CA 1.791 58.044 56.287 -0.058 0.000 0.946 82 K CB -0.916 31.506 32.500 -0.131 0.000 0.723 82 K HN 0.350 nan 8.250 nan 0.000 0.446 83 G N -1.152 107.612 108.800 -0.060 0.000 2.470 83 G HA2 -0.203 3.759 3.960 0.002 0.000 0.220 83 G HA3 -0.203 3.759 3.960 0.002 0.000 0.220 83 G C 1.408 176.230 174.900 -0.129 0.000 1.121 83 G CA 1.353 46.419 45.100 -0.057 0.000 0.766 83 G HN 0.311 nan 8.290 nan 0.000 0.553 84 T N 0.489 114.886 114.554 -0.262 0.000 2.851 84 T HA 0.033 4.384 4.350 0.002 0.000 0.262 84 T C 1.468 175.915 174.700 -0.421 0.000 1.043 84 T CA 0.565 62.365 62.100 -0.499 0.000 1.140 84 T CB -0.174 68.170 68.868 -0.872 0.000 0.872 84 T HN 0.215 nan 8.240 nan 0.000 0.446 85 F N 0.874 120.745 119.950 -0.132 0.000 2.727 85 F HA 0.540 5.069 4.527 0.003 0.000 0.302 85 F C 1.997 177.763 175.800 -0.056 0.000 1.097 85 F CA -1.151 56.779 58.000 -0.116 0.000 1.330 85 F CB -0.833 38.067 39.000 -0.167 0.000 1.084 85 F HN 0.078 nan 8.300 nan 0.000 0.578 86 A N 0.565 123.455 122.820 0.117 0.000 1.859 86 A HA -0.280 4.041 4.320 0.002 0.000 0.217 86 A C 2.417 180.058 177.584 0.095 0.000 1.198 86 A CA 2.946 55.046 52.037 0.106 0.000 0.629 86 A CB -1.356 17.689 19.000 0.074 0.000 0.830 86 A HN 0.399 nan 8.150 nan 0.000 0.446 87 T N -1.203 113.396 114.554 0.074 0.000 2.607 87 T HA -0.210 4.142 4.350 0.002 0.000 0.267 87 T C 1.730 176.491 174.700 0.101 0.000 1.049 87 T CA 1.559 63.700 62.100 0.069 0.000 1.162 87 T CB -0.723 68.177 68.868 0.053 0.000 0.863 87 T HN 0.101 nan 8.240 nan 0.000 0.424 88 L N 1.511 122.820 121.223 0.142 0.000 2.051 88 L HA -0.127 4.215 4.340 0.002 0.000 0.214 88 L C 2.907 179.904 176.870 0.211 0.000 1.076 88 L CA 1.719 56.676 54.840 0.196 0.000 0.758 88 L CB -1.715 40.454 42.059 0.183 0.000 0.890 88 L HN 0.468 nan 8.230 nan 0.000 0.433 89 S N -0.816 114.964 115.700 0.134 0.000 2.348 89 S HA -0.204 4.267 4.470 0.002 0.000 0.221 89 S C 1.814 176.466 174.600 0.087 0.000 1.033 89 S CA 1.538 59.826 58.200 0.148 0.000 1.010 89 S CB -0.059 63.237 63.200 0.159 0.000 0.891 89 S HN 0.553 nan 8.310 nan 0.000 0.442 90 E N 0.271 120.489 120.200 0.030 0.000 2.118 90 E HA -0.170 4.181 4.350 0.002 0.000 0.195 90 E C 2.035 178.586 176.600 -0.082 0.000 0.992 90 E CA 1.190 57.553 56.400 -0.061 0.000 0.804 90 E CB -0.253 29.440 29.700 -0.011 0.000 0.741 90 E HN 0.358 nan 8.360 nan 0.000 0.458 91 L N 0.405 121.626 121.223 -0.003 0.000 2.056 91 L HA -0.152 4.189 4.340 0.002 0.000 0.207 91 L C 1.798 178.594 176.870 -0.124 0.000 1.078 91 L CA 1.989 56.797 54.840 -0.053 0.000 0.749 91 L CB -0.367 41.684 42.059 -0.014 0.000 0.901 91 L HN 0.078 nan 8.230 nan 0.000 0.433 92 H N -2.660 116.380 119.070 -0.051 0.000 2.524 92 H HA -0.076 4.481 4.556 0.002 0.000 0.282 92 H C 2.164 177.414 175.328 -0.129 0.000 1.016 92 H CA 1.323 57.370 56.048 -0.002 0.000 1.270 92 H CB -0.074 29.840 29.762 0.254 0.000 1.394 92 H HN 0.542 nan 8.280 nan 0.000 0.568 93 C N -0.420 118.695 119.300 -0.308 0.000 2.519 93 C HA 0.020 4.481 4.460 0.002 0.000 0.297 93 C C 2.161 176.920 174.990 -0.385 0.000 1.414 93 C CA 0.277 58.875 59.018 -0.700 0.000 1.893 93 C CB -0.097 26.747 27.740 -1.493 0.000 2.134 93 C HN 0.445 nan 8.230 nan 0.000 0.580 94 D N 0.581 120.779 120.400 -0.337 0.000 2.183 94 D HA -0.032 4.610 4.640 0.002 0.000 0.203 94 D C 1.892 178.034 176.300 -0.263 0.000 0.969 94 D CA 1.232 55.108 54.000 -0.205 0.000 0.842 94 D CB -0.057 40.669 40.800 -0.124 0.000 0.957 94 D HN 0.455 nan 8.370 nan 0.000 0.484 95 K N -0.600 119.592 120.400 -0.347 0.000 2.367 95 K HA 0.274 4.595 4.320 0.002 0.000 0.198 95 K C 2.035 178.282 176.600 -0.588 0.000 1.132 95 K CA 0.070 56.115 56.287 -0.403 0.000 0.941 95 K CB 0.369 32.739 32.500 -0.218 0.000 1.052 95 K HN -0.011 nan 8.250 nan 0.000 0.507 96 L N -0.441 120.492 121.223 -0.483 0.000 2.202 96 L HA 0.070 4.411 4.340 0.002 0.000 0.205 96 L C -0.082 176.623 176.870 -0.275 0.000 1.083 96 L CA 0.479 55.095 54.840 -0.374 0.000 0.790 96 L CB -0.292 41.551 42.059 -0.360 0.000 0.942 96 L HN 0.392 nan 8.230 nan 0.000 0.452 97 H N -1.776 117.245 119.070 -0.081 0.000 3.007 97 H HA -0.079 4.478 4.556 0.002 0.000 0.267 97 H C -0.309 175.019 175.328 -0.001 0.000 1.266 97 H CA 0.027 56.066 56.048 -0.016 0.000 1.116 97 H CB -2.179 27.609 29.762 0.044 0.000 1.282 97 H HN 0.051 nan 8.280 nan 0.000 0.372 98 V N 2.003 121.883 119.914 -0.056 0.000 2.455 98 V HA 0.025 4.146 4.120 0.002 0.000 0.273 98 V C 1.101 177.155 176.094 -0.067 0.000 1.045 98 V CA -0.221 61.909 62.300 -0.282 0.000 0.976 98 V CB 1.405 32.985 31.823 -0.405 0.000 0.993 98 V HN 0.279 nan 8.190 nan 0.000 0.475 99 D N 8.063 128.426 120.400 -0.061 0.000 2.401 99 D HA 0.096 4.737 4.640 0.002 0.000 0.254 99 D C -1.518 174.534 176.300 -0.414 0.000 1.192 99 D CA -1.862 52.078 54.000 -0.100 0.000 0.885 99 D CB 1.732 42.522 40.800 -0.016 0.000 1.147 99 D HN 0.237 nan 8.370 nan 0.000 0.478 100 P HA -0.137 nan 4.420 nan 0.000 0.224 100 P C 0.865 177.836 177.300 -0.548 0.000 1.142 100 P CA 0.757 63.355 63.100 -0.835 0.000 0.778 100 P CB 0.315 31.714 31.700 -0.502 0.000 0.764 101 E N 0.002 120.005 120.200 -0.327 0.000 2.204 101 E HA -0.154 4.198 4.350 0.002 0.000 0.194 101 E C 1.459 177.957 176.600 -0.170 0.000 0.989 101 E CA 1.187 57.482 56.400 -0.175 0.000 0.824 101 E CB -0.885 28.750 29.700 -0.109 0.000 0.756 101 E HN 0.306 nan 8.360 nan 0.000 0.477 102 N N -0.857 117.687 118.700 -0.259 0.000 2.364 102 N HA -0.117 4.624 4.740 0.002 0.000 0.183 102 N C 0.975 176.441 175.510 -0.073 0.000 1.022 102 N CA 0.723 53.681 53.050 -0.153 0.000 0.883 102 N CB -0.118 38.308 38.487 -0.101 0.000 0.965 102 N HN 0.108 nan 8.380 nan 0.000 0.438 103 F N 1.334 121.251 119.950 -0.056 0.000 2.069 103 F HA -0.113 4.415 4.527 0.002 0.000 0.298 103 F C 2.328 178.106 175.800 -0.036 0.000 1.113 103 F CA 1.031 58.992 58.000 -0.067 0.000 1.214 103 F CB -0.837 38.090 39.000 -0.122 0.000 0.978 103 F HN -0.083 nan 8.300 nan 0.000 0.474 104 R N 0.193 120.783 120.500 0.149 0.000 2.103 104 R HA -0.190 4.151 4.340 0.002 0.000 0.242 104 R C 2.292 178.620 176.300 0.045 0.000 1.142 104 R CA 1.432 57.580 56.100 0.081 0.000 0.960 104 R CB -0.747 29.578 30.300 0.041 0.000 0.858 104 R HN 0.304 nan 8.270 nan 0.000 0.439 105 L N -0.050 121.157 121.223 -0.027 0.000 2.012 105 L HA -0.230 4.111 4.340 0.002 0.000 0.210 105 L C 2.321 179.207 176.870 0.027 0.000 1.073 105 L CA 0.948 55.717 54.840 -0.119 0.000 0.748 105 L CB -0.565 41.278 42.059 -0.359 0.000 0.891 105 L HN 0.239 nan 8.230 nan 0.000 0.431 106 L N 0.394 121.665 121.223 0.080 0.000 2.083 106 L HA -0.059 4.282 4.340 0.002 0.000 0.209 106 L C 2.337 179.266 176.870 0.098 0.000 1.083 106 L CA 2.044 56.950 54.840 0.110 0.000 0.752 106 L CB -1.155 40.993 42.059 0.148 0.000 0.899 106 L HN 0.134 nan 8.230 nan 0.000 0.433 107 G N -0.627 108.248 108.800 0.124 0.000 2.421 107 G HA2 -0.314 3.647 3.960 0.002 0.000 0.216 107 G HA3 -0.314 3.647 3.960 0.002 0.000 0.216 107 G C 1.453 176.422 174.900 0.115 0.000 1.171 107 G CA 0.827 46.012 45.100 0.142 0.000 0.775 107 G HN 0.451 nan 8.290 nan 0.000 0.543 108 N N 0.290 119.056 118.700 0.110 0.000 2.188 108 N HA -0.076 4.665 4.740 0.002 0.000 0.184 108 N C 2.322 177.890 175.510 0.098 0.000 1.018 108 N CA 0.903 54.022 53.050 0.114 0.000 0.858 108 N CB -0.525 38.034 38.487 0.120 0.000 0.989 108 N HN 0.172 nan 8.380 nan 0.000 0.426 109 V N 1.507 121.485 119.914 0.107 0.000 2.343 109 V HA -0.182 3.939 4.120 0.002 0.000 0.247 109 V C 2.336 178.434 176.094 0.007 0.000 1.051 109 V CA 1.062 63.408 62.300 0.077 0.000 1.036 109 V CB -0.480 31.407 31.823 0.106 0.000 0.654 109 V HN 0.210 nan 8.190 nan 0.000 0.451 110 L N -0.004 121.216 121.223 -0.004 0.000 2.017 110 L HA -0.099 4.242 4.340 0.002 0.000 0.208 110 L C 2.385 179.205 176.870 -0.082 0.000 1.073 110 L CA 1.881 56.678 54.840 -0.071 0.000 0.745 110 L CB -0.776 41.204 42.059 -0.132 0.000 0.894 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -0.957 118.948 119.914 -0.016 0.000 2.332 111 V HA -0.376 3.745 4.120 0.002 0.000 0.248 111 V C 2.715 178.730 176.094 -0.131 0.000 1.055 111 V CA 1.897 64.188 62.300 -0.015 0.000 1.038 111 V CB -0.791 31.123 31.823 0.151 0.000 0.651 111 V HN 0.656 nan 8.190 nan 0.000 0.450 112 C N -0.953 118.313 119.300 -0.057 0.000 2.432 112 C HA -0.124 4.338 4.460 0.002 0.000 0.277 112 C C 2.719 177.639 174.990 -0.116 0.000 1.249 112 C CA 0.999 59.976 59.018 -0.069 0.000 1.725 112 C CB -0.813 26.912 27.740 -0.025 0.000 2.028 112 C HN 0.445 nan 8.230 nan 0.000 0.477 113 V N 0.942 120.791 119.914 -0.109 0.000 2.231 113 V HA -0.279 3.843 4.120 0.002 0.000 0.248 113 V C 2.370 178.385 176.094 -0.133 0.000 1.054 113 V CA 2.167 64.419 62.300 -0.081 0.000 1.015 113 V CB -0.727 31.026 31.823 -0.117 0.000 0.638 113 V HN 0.554 nan 8.190 nan 0.000 0.444 114 L N -0.164 120.889 121.223 -0.283 0.000 2.081 114 L HA -0.227 4.115 4.340 0.002 0.000 0.212 114 L C 2.572 179.140 176.870 -0.505 0.000 1.080 114 L CA 1.672 56.306 54.840 -0.343 0.000 0.754 114 L CB -0.694 41.132 42.059 -0.388 0.000 0.893 114 L HN 0.424 nan 8.230 nan 0.000 0.433 115 A N -1.124 121.215 122.820 -0.802 0.000 2.067 115 A HA -0.233 4.089 4.320 0.002 0.000 0.217 115 A C 2.023 179.503 177.584 -0.173 0.000 1.156 115 A CA 1.352 52.967 52.037 -0.702 0.000 0.683 115 A CB -0.650 18.026 19.000 -0.540 0.000 0.808 115 A HN 0.544 nan 8.150 nan 0.000 0.455 116 H N -1.626 117.324 119.070 -0.200 0.000 2.470 116 H HA 0.030 4.587 4.556 0.002 0.000 0.289 116 H C 1.740 176.960 175.328 -0.180 0.000 1.033 116 H CA 1.649 57.618 56.048 -0.130 0.000 1.331 116 H CB -0.158 29.548 29.762 -0.093 0.000 1.414 116 H HN 0.631 nan 8.280 nan 0.000 0.545 117 H N -1.743 117.078 119.070 -0.415 0.000 2.547 117 H HA 0.032 4.590 4.556 0.002 0.000 0.272 117 H C 0.449 175.376 175.328 -0.669 0.000 0.971 117 H CA 0.619 56.290 56.048 -0.629 0.000 1.245 117 H CB 0.579 29.844 29.762 -0.828 0.000 1.440 117 H HN 0.391 nan 8.280 nan 0.000 0.540 118 F N -0.136 119.798 119.950 -0.026 0.000 2.706 118 F HA 0.237 4.765 4.527 0.002 0.000 0.313 118 F C 1.943 177.764 175.800 0.035 0.000 1.096 118 F CA 0.324 58.331 58.000 0.013 0.000 1.219 118 F CB 0.186 39.224 39.000 0.064 0.000 1.051 118 F HN 0.117 nan 8.300 nan 0.000 0.568 119 G N 1.841 110.720 108.800 0.132 0.000 2.685 119 G HA2 -0.447 3.515 3.960 0.002 0.000 0.357 119 G HA3 -0.447 3.515 3.960 0.002 0.000 0.357 119 G C 1.701 176.709 174.900 0.180 0.000 1.272 119 G CA 1.145 46.312 45.100 0.112 0.000 0.972 119 G HN 0.166 nan 8.290 nan 0.000 0.550 120 K N 0.482 120.953 120.400 0.118 0.000 2.097 120 K HA -0.216 4.106 4.320 0.002 0.000 0.214 120 K C 2.329 179.004 176.600 0.125 0.000 1.052 120 K CA 2.078 58.427 56.287 0.103 0.000 0.932 120 K CB -0.693 31.848 32.500 0.068 0.000 0.716 120 K HN 0.762 nan 8.250 nan 0.000 0.455 121 E N -0.481 119.809 120.200 0.150 0.000 2.331 121 E HA -0.146 4.205 4.350 0.002 0.000 0.199 121 E C -0.011 176.684 176.600 0.160 0.000 1.008 121 E CA 0.165 56.642 56.400 0.128 0.000 0.843 121 E CB -0.036 29.739 29.700 0.126 0.000 0.761 121 E HN 0.134 nan 8.360 nan 0.000 0.507 122 F N 2.015 122.012 119.950 0.078 0.000 2.509 122 F HA 0.122 4.650 4.527 0.002 0.000 0.344 122 F C 0.162 175.998 175.800 0.061 0.000 1.197 122 F CA -0.492 57.551 58.000 0.072 0.000 1.294 122 F CB -0.169 38.901 39.000 0.116 0.000 1.643 122 F HN -0.218 nan 8.300 nan 0.000 0.596 123 T N 1.440 115.930 114.554 -0.107 0.000 2.828 123 T HA 0.273 4.624 4.350 0.002 0.000 0.290 123 T C -1.654 172.921 174.700 -0.209 0.000 1.019 123 T CA -1.562 60.479 62.100 -0.099 0.000 1.031 123 T CB 1.272 70.110 68.868 -0.050 0.000 1.001 123 T HN 0.145 nan 8.240 nan 0.000 0.531 124 P HA -0.046 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.768 177.300 -0.126 0.000 1.163 124 P CA 1.419 64.455 63.100 -0.105 0.000 0.894 124 P CB -1.240 30.436 31.700 -0.038 0.000 0.791 125 P HA -0.132 nan 4.420 nan 0.000 0.216 125 P C 1.584 178.823 177.300 -0.101 0.000 1.150 125 P CA 1.174 64.228 63.100 -0.077 0.000 0.843 125 P CB -0.478 31.188 31.700 -0.057 0.000 0.787 126 V N -0.256 119.561 119.914 -0.161 0.000 2.270 126 V HA -0.272 3.849 4.120 0.002 0.000 0.245 126 V C 2.692 178.654 176.094 -0.220 0.000 1.043 126 V CA 1.845 64.048 62.300 -0.161 0.000 1.014 126 V CB -1.313 30.385 31.823 -0.207 0.000 0.645 126 V HN 0.165 nan 8.190 nan 0.000 0.447 127 Q N 0.197 119.655 119.800 -0.569 0.000 2.047 127 Q HA -0.340 4.002 4.340 0.002 0.000 0.211 127 Q C 2.274 178.261 176.000 -0.021 0.000 1.005 127 Q CA 2.757 58.298 55.803 -0.437 0.000 0.866 127 Q CB -0.413 28.128 28.738 -0.328 0.000 0.938 127 Q HN 0.615 nan 8.270 nan 0.000 0.414 128 A N 0.512 123.311 122.820 -0.034 0.000 1.948 128 A HA -0.209 4.112 4.320 0.002 0.000 0.220 128 A C 2.244 179.850 177.584 0.036 0.000 1.177 128 A CA 2.090 54.138 52.037 0.018 0.000 0.636 128 A CB -0.981 18.017 19.000 -0.004 0.000 0.815 128 A HN 0.626 nan 8.150 nan 0.000 0.449 129 A N -1.694 121.137 122.820 0.019 0.000 1.873 129 A HA -0.074 4.247 4.320 0.002 0.000 0.215 129 A C 2.096 179.679 177.584 -0.001 0.000 1.186 129 A CA 1.522 53.548 52.037 -0.018 0.000 0.616 129 A CB -0.793 18.174 19.000 -0.056 0.000 0.823 129 A HN 0.572 nan 8.150 nan 0.000 0.442 130 Y N 0.304 120.638 120.300 0.058 0.000 2.274 130 Y HA -0.207 4.344 4.550 0.002 0.000 0.290 130 Y C 2.836 178.817 175.900 0.135 0.000 1.145 130 Y CA 1.766 59.947 58.100 0.136 0.000 1.203 130 Y CB -0.013 38.596 38.460 0.249 0.000 0.984 130 Y HN 0.332 nan 8.280 nan 0.000 0.533 131 Q N 0.396 120.346 119.800 0.250 0.000 2.124 131 Q HA -0.202 4.140 4.340 0.002 0.000 0.202 131 Q C 2.003 178.072 176.000 0.116 0.000 0.977 131 Q CA 1.396 57.307 55.803 0.180 0.000 0.850 131 Q CB -0.243 28.578 28.738 0.138 0.000 0.901 131 Q HN 0.530 nan 8.270 nan 0.000 0.429 132 K N -0.064 120.378 120.400 0.069 0.000 2.057 132 K HA -0.077 4.244 4.320 0.002 0.000 0.206 132 K C 2.245 178.853 176.600 0.015 0.000 1.050 132 K CA 1.076 57.379 56.287 0.027 0.000 0.935 132 K CB -0.068 32.427 32.500 -0.009 0.000 0.715 132 K HN -0.019 nan 8.250 nan 0.000 0.439 133 V N 1.070 120.986 119.914 0.003 0.000 2.237 133 V HA -0.238 3.883 4.120 0.002 0.000 0.245 133 V C 2.288 178.413 176.094 0.052 0.000 1.046 133 V CA 1.532 63.820 62.300 -0.019 0.000 1.007 133 V CB -0.330 31.448 31.823 -0.075 0.000 0.638 133 V HN 0.097 nan 8.190 nan 0.000 0.445 134 V N 0.084 120.116 119.914 0.197 0.000 2.324 134 V HA -0.341 3.780 4.120 0.002 0.000 0.250 134 V C 2.660 178.820 176.094 0.109 0.000 1.060 134 V CA 2.328 64.783 62.300 0.259 0.000 1.042 134 V CB -0.995 31.008 31.823 0.299 0.000 0.650 134 V HN 0.594 nan 8.190 nan 0.000 0.450 135 A N -0.055 122.811 122.820 0.077 0.000 1.858 135 A HA -0.100 4.221 4.320 0.002 0.000 0.216 135 A C 2.445 180.024 177.584 -0.008 0.000 1.190 135 A CA 2.004 54.063 52.037 0.037 0.000 0.617 135 A CB -1.400 17.623 19.000 0.039 0.000 0.827 135 A HN 0.546 nan 8.150 nan 0.000 0.443 136 G N -0.432 108.355 108.800 -0.021 0.000 2.529 136 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 136 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 136 G C 1.541 176.389 174.900 -0.086 0.000 1.177 136 G CA 1.487 46.557 45.100 -0.050 0.000 0.773 136 G HN 0.355 nan 8.290 nan 0.000 0.573 137 V N 1.526 121.357 119.914 -0.139 0.000 2.407 137 V HA -0.135 3.986 4.120 0.002 0.000 0.248 137 V C 3.322 179.214 176.094 -0.337 0.000 1.055 137 V CA 2.038 64.171 62.300 -0.278 0.000 1.049 137 V CB -0.798 30.698 31.823 -0.546 0.000 0.662 137 V HN 0.518 nan 8.190 nan 0.000 0.455 138 A N 0.146 122.846 122.820 -0.199 0.000 1.933 138 A HA -0.267 4.054 4.320 0.002 0.000 0.218 138 A C 2.029 179.510 177.584 -0.173 0.000 1.175 138 A CA 2.304 54.227 52.037 -0.191 0.000 0.628 138 A CB -0.764 18.234 19.000 -0.003 0.000 0.814 138 A HN 0.695 nan 8.150 nan 0.000 0.444 139 N N -0.071 118.567 118.700 -0.102 0.000 2.171 139 N HA 0.013 4.754 4.740 0.002 0.000 0.184 139 N C 1.910 177.384 175.510 -0.061 0.000 1.021 139 N CA 0.948 53.964 53.050 -0.057 0.000 0.854 139 N CB -0.246 38.220 38.487 -0.035 0.000 0.994 139 N HN 0.466 nan 8.380 nan 0.000 0.426 140 A N 0.928 123.696 122.820 -0.086 0.000 1.978 140 A HA -0.074 4.247 4.320 0.002 0.000 0.220 140 A C 1.944 179.501 177.584 -0.044 0.000 1.170 140 A CA 1.035 53.061 52.037 -0.019 0.000 0.636 140 A CB -0.567 18.503 19.000 0.116 0.000 0.810 140 A HN 0.228 nan 8.150 nan 0.000 0.448 141 L N -1.544 119.509 121.223 -0.284 0.000 2.552 141 L HA 0.034 4.375 4.340 0.002 0.000 0.227 141 L C 2.197 178.996 176.870 -0.117 0.000 1.146 141 L CA 0.609 55.197 54.840 -0.420 0.000 0.858 141 L CB -0.051 41.320 42.059 -1.148 0.000 0.969 141 L HN 0.433 nan 8.230 nan 0.000 0.451 142 A N -2.589 120.215 122.820 -0.028 0.000 2.469 142 A HA 0.019 4.341 4.320 0.002 0.000 0.245 142 A C 1.819 179.498 177.584 0.158 0.000 1.221 142 A CA -0.258 51.774 52.037 -0.008 0.000 0.946 142 A CB -0.446 18.493 19.000 -0.102 0.000 1.049 142 A HN 0.338 nan 8.150 nan 0.000 0.529 143 H N 0.761 119.883 119.070 0.085 0.000 2.363 143 H HA 0.016 4.573 4.556 0.002 0.000 0.301 143 H C 0.607 176.023 175.328 0.146 0.000 1.074 143 H CA 1.117 57.220 56.048 0.091 0.000 1.354 143 H CB 0.296 30.094 29.762 0.059 0.000 1.397 143 H HN 0.171 nan 8.280 nan 0.000 0.516 144 K N 0.924 121.432 120.400 0.181 0.000 2.504 144 K HA 0.003 4.324 4.320 0.002 0.000 0.199 144 K C -0.648 176.008 176.600 0.094 0.000 1.028 144 K CA -0.101 56.241 56.287 0.091 0.000 1.164 144 K CB -0.589 31.969 32.500 0.097 0.000 0.877 144 K HN 0.239 nan 8.250 nan 0.000 0.508 145 Y N 1.770 122.049 120.300 -0.036 0.000 2.359 145 Y HA 0.061 4.613 4.550 0.003 0.000 0.330 145 Y C 1.058 176.931 175.900 -0.045 0.000 1.143 145 Y CA -0.158 57.892 58.100 -0.083 0.000 1.318 145 Y CB 0.504 38.956 38.460 -0.012 0.000 1.234 145 Y HN 0.318 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.116 119.070 0.076 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.765 29.762 0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496