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 1yih_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDA 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 H N 3.284 122.331 119.070 -0.038 0.000 2.745 2 H HA 0.351 4.906 4.556 -0.003 0.000 0.235 2 H C -1.365 173.936 175.328 -0.045 0.000 1.815 2 H CA -0.455 55.572 56.048 -0.036 0.000 1.321 2 H CB 0.510 30.256 29.762 -0.027 0.000 1.716 2 H HN 0.430 nan 8.280 nan 0.000 0.546 3 L N 4.262 125.355 121.223 -0.218 0.000 2.261 3 L HA 0.081 4.420 4.340 -0.003 0.000 0.289 3 L C 0.848 177.523 176.870 -0.325 0.000 1.059 3 L CA -0.148 54.549 54.840 -0.240 0.000 0.816 3 L CB 1.222 43.181 42.059 -0.167 0.000 1.191 3 L HN 0.523 nan 8.230 nan 0.000 0.431 4 T N 1.794 116.136 114.554 -0.354 0.000 2.899 4 T HA 0.300 4.648 4.350 -0.003 0.000 0.295 4 T C -1.710 172.888 174.700 -0.170 0.000 1.033 4 T CA -1.544 60.384 62.100 -0.286 0.000 1.084 4 T CB 1.001 69.729 68.868 -0.234 0.000 0.979 4 T HN 0.395 nan 8.240 nan 0.000 0.532 5 P HA -0.236 nan 4.420 nan 0.000 0.218 5 P C 1.646 178.896 177.300 -0.084 0.000 1.154 5 P CA 1.479 64.523 63.100 -0.093 0.000 0.872 5 P CB 0.039 31.698 31.700 -0.069 0.000 0.790 6 E N -0.149 120.003 120.200 -0.079 0.000 2.150 6 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 6 E C 1.773 178.328 176.600 -0.076 0.000 0.985 6 E CA 1.152 57.513 56.400 -0.065 0.000 0.814 6 E CB -0.877 28.792 29.700 -0.052 0.000 0.752 6 E HN 0.427 nan 8.360 nan 0.000 0.466 7 E N 1.217 121.356 120.200 -0.101 0.000 2.072 7 E HA -0.131 4.218 4.350 -0.003 0.000 0.190 7 E C 2.094 178.614 176.600 -0.134 0.000 0.982 7 E CA 1.028 57.359 56.400 -0.115 0.000 0.803 7 E CB -0.022 29.597 29.700 -0.136 0.000 0.755 7 E HN 0.119 nan 8.360 nan 0.000 0.453 8 K N 0.991 121.310 120.400 -0.134 0.000 2.097 8 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 8 K C 2.238 178.777 176.600 -0.102 0.000 1.050 8 K CA 1.588 57.793 56.287 -0.136 0.000 0.938 8 K CB -0.013 32.411 32.500 -0.126 0.000 0.718 8 K HN 0.080 nan 8.250 nan 0.000 0.442 9 S N 0.058 115.712 115.700 -0.076 0.000 2.368 9 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 9 S C 2.232 176.815 174.600 -0.028 0.000 1.029 9 S CA 0.778 58.950 58.200 -0.046 0.000 0.988 9 S CB -0.436 62.741 63.200 -0.038 0.000 0.838 9 S HN 0.359 nan 8.310 nan 0.000 0.462 10 A N 1.489 124.286 122.820 -0.039 0.000 1.902 10 A HA 0.075 4.394 4.320 -0.003 0.000 0.217 10 A C 2.434 180.029 177.584 0.020 0.000 1.181 10 A CA 1.634 53.661 52.037 -0.016 0.000 0.623 10 A CB -1.148 17.829 19.000 -0.038 0.000 0.818 10 A HN 0.441 nan 8.150 nan 0.000 0.443 11 V N -0.840 119.027 119.914 -0.078 0.000 2.270 11 V HA -0.211 3.907 4.120 -0.003 0.000 0.245 11 V C 2.774 178.919 176.094 0.085 0.000 1.043 11 V CA 2.526 64.718 62.300 -0.181 0.000 1.014 11 V CB -1.028 30.519 31.823 -0.460 0.000 0.645 11 V HN 0.590 nan 8.190 nan 0.000 0.447 12 T N -0.076 114.496 114.554 0.029 0.000 2.746 12 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 12 T C 1.994 176.784 174.700 0.151 0.000 1.039 12 T CA 1.633 63.790 62.100 0.095 0.000 1.142 12 T CB -0.363 68.509 68.868 0.006 0.000 0.866 12 T HN 0.558 nan 8.240 nan 0.000 0.444 13 A N 0.853 123.731 122.820 0.096 0.000 1.908 13 A HA -0.035 4.284 4.320 -0.003 0.000 0.218 13 A C 2.220 179.859 177.584 0.092 0.000 1.181 13 A CA 1.432 53.516 52.037 0.078 0.000 0.627 13 A CB -0.776 18.249 19.000 0.042 0.000 0.818 13 A HN 0.457 nan 8.150 nan 0.000 0.445 14 L N -1.550 119.742 121.223 0.115 0.000 2.072 14 L HA -0.060 4.278 4.340 -0.003 0.000 0.205 14 L C 2.251 179.183 176.870 0.104 0.000 1.079 14 L CA 1.458 56.302 54.840 0.007 0.000 0.752 14 L CB -0.438 41.619 42.059 -0.004 0.000 0.906 14 L HN 0.672 nan 8.230 nan 0.000 0.436 15 W N 0.390 121.763 121.300 0.122 0.000 2.387 15 W HA -0.142 4.516 4.660 -0.003 0.000 0.272 15 W C 1.850 178.444 176.519 0.126 0.000 1.224 15 W CA 1.092 58.538 57.345 0.169 0.000 1.210 15 W CB -0.221 29.365 29.460 0.211 0.000 1.125 15 W HN 0.404 nan 8.180 nan 0.000 0.572 16 G N 0.658 109.557 108.800 0.165 0.000 2.432 16 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 16 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 16 G C 1.487 176.409 174.900 0.037 0.000 1.135 16 G CA 0.714 45.867 45.100 0.089 0.000 0.767 16 G HN 0.252 nan 8.290 nan 0.000 0.550 17 K N -0.171 120.268 120.400 0.064 0.000 2.426 17 K HA 0.210 4.528 4.320 -0.003 0.000 0.193 17 K C 0.241 176.917 176.600 0.126 0.000 1.028 17 K CA -0.304 56.068 56.287 0.142 0.000 1.047 17 K CB 0.730 33.431 32.500 0.334 0.000 0.821 17 K HN 0.138 nan 8.250 nan 0.000 0.513 18 V N 2.917 122.801 119.914 -0.050 0.000 2.614 18 V HA -0.008 4.110 4.120 -0.003 0.000 0.291 18 V C 0.228 176.174 176.094 -0.246 0.000 1.049 18 V CA -0.691 61.470 62.300 -0.231 0.000 1.038 18 V CB 0.897 32.262 31.823 -0.764 0.000 0.980 18 V HN 0.237 nan 8.190 nan 0.000 0.481 19 N N 4.203 122.791 118.700 -0.186 0.000 2.645 19 N HA 0.067 4.806 4.740 -0.003 0.000 0.233 19 N C 0.752 176.177 175.510 -0.141 0.000 1.058 19 N CA 0.010 52.985 53.050 -0.126 0.000 0.942 19 N CB 1.271 39.713 38.487 -0.075 0.000 1.210 19 N HN 0.523 nan 8.380 nan 0.000 0.512 20 V N 2.848 122.681 119.914 -0.135 0.000 2.453 20 V HA -0.232 3.887 4.120 -0.003 0.000 0.252 20 V C 1.281 177.361 176.094 -0.024 0.000 1.068 20 V CA 2.018 64.279 62.300 -0.065 0.000 1.070 20 V CB -0.284 31.572 31.823 0.055 0.000 0.664 20 V HN 0.497 nan 8.190 nan 0.000 0.461 21 D N 0.100 120.487 120.400 -0.021 0.000 2.137 21 D HA -0.259 4.380 4.640 -0.003 0.000 0.189 21 D C 1.995 178.284 176.300 -0.020 0.000 0.998 21 D CA 2.284 56.278 54.000 -0.011 0.000 0.839 21 D CB -0.308 40.484 40.800 -0.012 0.000 0.962 21 D HN 0.731 nan 8.370 nan 0.000 0.446 22 E N 0.257 120.440 120.200 -0.029 0.000 2.013 22 E HA -0.162 4.186 4.350 -0.003 0.000 0.202 22 E C 2.237 178.813 176.600 -0.041 0.000 1.018 22 E CA 1.242 57.631 56.400 -0.018 0.000 0.834 22 E CB -0.146 29.555 29.700 0.002 0.000 0.770 22 E HN -0.037 nan 8.360 nan 0.000 0.459 23 V N 0.437 120.278 119.914 -0.122 0.000 2.469 23 V HA -0.251 3.868 4.120 -0.003 0.000 0.251 23 V C 2.174 178.198 176.094 -0.116 0.000 1.064 23 V CA 1.912 64.080 62.300 -0.219 0.000 1.066 23 V CB -1.009 30.602 31.823 -0.353 0.000 0.667 23 V HN 0.547 nan 8.190 nan 0.000 0.461 24 G N 0.037 108.802 108.800 -0.058 0.000 2.433 24 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.216 24 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.216 24 G C 1.621 176.511 174.900 -0.017 0.000 1.186 24 G CA 0.893 45.983 45.100 -0.018 0.000 0.779 24 G HN 0.581 nan 8.290 nan 0.000 0.543 25 G N -0.028 108.763 108.800 -0.015 0.000 2.422 25 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.218 25 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.218 25 G C 1.625 176.517 174.900 -0.013 0.000 1.140 25 G CA 0.907 46.002 45.100 -0.009 0.000 0.775 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 E N 0.469 120.659 120.200 -0.015 0.000 2.072 26 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 26 E C 2.952 179.536 176.600 -0.026 0.000 0.985 26 E CA 0.842 57.238 56.400 -0.007 0.000 0.801 26 E CB -0.111 29.607 29.700 0.029 0.000 0.750 26 E HN 0.365 nan 8.360 nan 0.000 0.452 27 A N 1.185 123.979 122.820 -0.043 0.000 1.873 27 A HA -0.154 4.165 4.320 -0.003 0.000 0.215 27 A C 2.169 179.742 177.584 -0.018 0.000 1.186 27 A CA 0.977 52.989 52.037 -0.041 0.000 0.616 27 A CB -0.551 18.410 19.000 -0.065 0.000 0.823 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N 0.025 121.241 121.223 -0.012 0.000 2.056 28 L HA 0.015 4.354 4.340 -0.003 0.000 0.207 28 L C 2.419 179.267 176.870 -0.036 0.000 1.078 28 L CA 2.229 57.063 54.840 -0.010 0.000 0.749 28 L CB -0.962 41.099 42.059 0.005 0.000 0.901 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 G N -0.953 107.828 108.800 -0.033 0.000 2.421 29 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 29 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 29 G C 1.756 176.627 174.900 -0.048 0.000 1.171 29 G CA 0.707 45.784 45.100 -0.038 0.000 0.775 29 G HN 0.348 nan 8.290 nan 0.000 0.543 30 R N -0.563 119.909 120.500 -0.047 0.000 2.105 30 R HA -0.053 4.285 4.340 -0.003 0.000 0.239 30 R C 2.518 178.774 176.300 -0.073 0.000 1.135 30 R CA 1.212 57.271 56.100 -0.069 0.000 0.967 30 R CB -0.502 29.758 30.300 -0.066 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.442 31 L N 1.138 122.350 121.223 -0.018 0.000 1.989 31 L HA -0.182 4.156 4.340 -0.003 0.000 0.211 31 L C 1.981 178.837 176.870 -0.024 0.000 1.071 31 L CA 1.729 56.595 54.840 0.043 0.000 0.749 31 L CB -0.309 41.796 42.059 0.076 0.000 0.890 31 L HN 0.136 nan 8.230 nan 0.000 0.431 32 L N -1.814 119.385 121.223 -0.040 0.000 2.191 32 L HA -0.161 4.178 4.340 -0.003 0.000 0.212 32 L C 2.278 179.094 176.870 -0.091 0.000 1.103 32 L CA 0.667 55.480 54.840 -0.046 0.000 0.769 32 L CB -0.703 41.337 42.059 -0.032 0.000 0.908 32 L HN 0.176 nan 8.230 nan 0.000 0.438 33 V N -0.905 118.940 119.914 -0.115 0.000 2.331 33 V HA -0.133 3.985 4.120 -0.003 0.000 0.242 33 V C 2.359 178.315 176.094 -0.230 0.000 1.034 33 V CA 1.065 63.284 62.300 -0.135 0.000 1.027 33 V CB 0.180 31.939 31.823 -0.107 0.000 0.667 33 V HN 0.134 nan 8.190 nan 0.000 0.457 34 V N -1.210 118.494 119.914 -0.351 0.000 2.358 34 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 34 V C 0.810 176.343 176.094 -0.936 0.000 1.047 34 V CA 1.431 63.340 62.300 -0.651 0.000 1.035 34 V CB -0.666 30.698 31.823 -0.765 0.000 0.658 34 V HN 0.617 nan 8.190 nan 0.000 0.452 35 Y N 0.121 120.162 120.300 -0.433 0.000 2.837 35 Y HA 0.409 4.957 4.550 -0.003 0.000 0.356 35 Y C -1.741 173.630 175.900 -0.881 0.000 1.035 35 Y CA -3.080 54.397 58.100 -1.038 0.000 1.165 35 Y CB 0.322 38.081 38.460 -1.168 0.000 1.147 35 Y HN 0.133 nan 8.280 nan 0.000 0.628 36 P HA -0.195 nan 4.420 nan 0.000 0.219 36 P C 1.214 178.516 177.300 0.004 0.000 1.146 36 P CA 1.587 64.625 63.100 -0.104 0.000 0.808 36 P CB -0.054 31.664 31.700 0.029 0.000 0.779 37 W N 0.933 122.283 121.300 0.084 0.000 2.421 37 W HA -0.093 4.566 4.660 -0.003 0.000 0.270 37 W C 1.627 178.165 176.519 0.032 0.000 1.233 37 W CA 1.546 58.912 57.345 0.035 0.000 1.226 37 W CB -2.516 26.962 29.460 0.030 0.000 1.121 37 W HN -0.032 nan 8.180 nan 0.000 0.579 38 T N -1.510 112.988 114.554 -0.093 0.000 3.051 38 T HA -0.134 4.214 4.350 -0.003 0.000 0.269 38 T C 1.493 176.326 174.700 0.223 0.000 1.127 38 T CA 1.358 63.530 62.100 0.120 0.000 1.107 38 T CB -0.494 68.416 68.868 0.071 0.000 0.898 38 T HN 0.479 nan 8.240 nan 0.000 0.517 39 Q N 0.956 120.822 119.800 0.109 0.000 2.437 39 Q HA -0.038 4.300 4.340 -0.003 0.000 0.210 39 Q C 2.496 178.516 176.000 0.033 0.000 0.972 39 Q CA 0.840 56.730 55.803 0.144 0.000 0.903 39 Q CB -0.244 28.539 28.738 0.075 0.000 0.967 39 Q HN 0.771 nan 8.270 nan 0.000 0.486 40 R N -0.155 120.257 120.500 -0.148 0.000 2.139 40 R HA -0.158 4.181 4.340 -0.003 0.000 0.243 40 R C 1.236 177.218 176.300 -0.529 0.000 1.145 40 R CA 1.586 57.460 56.100 -0.376 0.000 0.976 40 R CB -0.588 29.378 30.300 -0.557 0.000 0.866 40 R HN 0.215 nan 8.270 nan 0.000 0.449 41 F N -0.014 119.757 119.950 -0.299 0.000 2.615 41 F HA 0.172 4.698 4.527 -0.000 0.000 0.297 41 F C 0.646 175.903 175.800 -0.904 0.000 1.124 41 F CA 0.264 57.852 58.000 -0.686 0.000 1.451 41 F CB 0.276 38.648 39.000 -1.048 0.000 1.103 41 F HN -0.106 nan 8.300 nan 0.000 0.569 42 F N 0.144 119.972 119.950 -0.204 0.000 2.879 42 F HA 0.182 4.707 4.527 -0.003 0.000 0.354 42 F C 1.455 177.080 175.800 -0.290 0.000 1.291 42 F CA -0.639 57.046 58.000 -0.526 0.000 1.238 42 F CB -0.488 37.991 39.000 -0.868 0.000 1.005 42 F HN 0.012 nan 8.300 nan 0.000 0.508 43 E N -0.373 119.808 120.200 -0.032 0.000 2.478 43 E HA -0.130 4.218 4.350 -0.003 0.000 0.198 43 E C 1.523 178.168 176.600 0.076 0.000 1.046 43 E CA 1.200 57.614 56.400 0.024 0.000 0.870 43 E CB -0.109 29.589 29.700 -0.004 0.000 0.818 43 E HN 0.423 nan 8.360 nan 0.000 0.527 44 S N -0.264 115.499 115.700 0.105 0.000 2.548 44 S HA 0.100 4.568 4.470 -0.003 0.000 0.215 44 S C 1.388 176.199 174.600 0.351 0.000 0.976 44 S CA -0.462 57.851 58.200 0.188 0.000 0.908 44 S CB -0.676 62.628 63.200 0.173 0.000 0.781 44 S HN 0.357 nan 8.310 nan 0.000 0.519 45 F N 2.304 122.308 119.950 0.090 0.000 2.780 45 F HA 0.294 4.820 4.527 -0.002 0.000 0.299 45 F C 1.935 177.761 175.800 0.043 0.000 1.146 45 F CA 0.007 58.048 58.000 0.068 0.000 1.428 45 F CB 0.021 39.063 39.000 0.069 0.000 1.115 45 F HN 0.586 nan 8.300 nan 0.000 0.583 46 G N 0.817 109.745 108.800 0.213 0.000 2.475 46 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.223 46 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.223 46 G C -1.069 173.893 174.900 0.104 0.000 1.201 46 G CA -0.390 44.782 45.100 0.121 0.000 0.962 46 G HN 0.182 nan 8.290 nan 0.000 0.586 47 D N 0.945 121.389 120.400 0.073 0.000 2.358 47 D HA 0.471 5.109 4.640 -0.003 0.000 0.258 47 D C 1.228 177.563 176.300 0.058 0.000 1.223 47 D CA 0.143 54.176 54.000 0.055 0.000 0.886 47 D CB 0.258 41.079 40.800 0.036 0.000 1.120 47 D HN 0.475 nan 8.370 nan 0.000 0.482 48 L N 3.028 124.283 121.223 0.053 0.000 3.229 48 L HA 0.072 4.410 4.340 -0.003 0.000 0.286 48 L C 1.854 178.740 176.870 0.026 0.000 1.239 48 L CA -0.117 54.750 54.840 0.045 0.000 1.035 48 L CB 0.167 42.263 42.059 0.060 0.000 1.408 48 L HN 0.397 nan 8.230 nan 0.000 0.593 49 S N -1.008 114.706 115.700 0.023 0.000 2.419 49 S HA -0.068 4.400 4.470 -0.003 0.000 0.233 49 S C 1.059 175.663 174.600 0.007 0.000 1.016 49 S CA 1.062 59.271 58.200 0.015 0.000 0.974 49 S CB -0.503 62.707 63.200 0.015 0.000 0.786 49 S HN 0.522 nan 8.310 nan 0.000 0.492 50 T N -3.540 111.015 114.554 0.003 0.000 2.865 50 T HA 0.588 4.936 4.350 -0.003 0.000 0.294 50 T C -2.784 171.909 174.700 -0.011 0.000 1.119 50 T CA -1.804 60.293 62.100 -0.005 0.000 1.007 50 T CB 1.437 70.302 68.868 -0.005 0.000 1.225 50 T HN -0.210 nan 8.240 nan 0.000 0.515 51 P HA -0.069 nan 4.420 nan 0.000 0.215 51 P C 1.036 178.324 177.300 -0.021 0.000 1.157 51 P CA 1.183 64.266 63.100 -0.028 0.000 0.868 51 P CB -0.015 31.663 31.700 -0.037 0.000 0.788 52 D N -0.487 119.903 120.400 -0.017 0.000 2.117 52 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 52 D C 1.989 178.285 176.300 -0.007 0.000 0.987 52 D CA 1.558 55.550 54.000 -0.013 0.000 0.829 52 D CB -0.699 40.094 40.800 -0.012 0.000 0.961 52 D HN 0.091 nan 8.370 nan 0.000 0.460 53 A N 0.895 123.714 122.820 -0.003 0.000 1.940 53 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 53 A C 2.553 180.143 177.584 0.010 0.000 1.176 53 A CA 1.148 53.188 52.037 0.006 0.000 0.631 53 A CB -0.596 18.410 19.000 0.011 0.000 0.814 53 A HN 0.143 nan 8.150 nan 0.000 0.446 54 V N -0.128 119.788 119.914 0.004 0.000 2.273 54 V HA -0.203 3.916 4.120 -0.003 0.000 0.242 54 V C 2.636 178.729 176.094 -0.002 0.000 1.035 54 V CA 1.806 64.109 62.300 0.006 0.000 1.013 54 V CB -0.576 31.243 31.823 -0.006 0.000 0.652 54 V HN 0.499 nan 8.190 nan 0.000 0.452 55 M N 0.578 120.171 119.600 -0.012 0.000 2.213 55 M HA -0.058 4.420 4.480 -0.003 0.000 0.263 55 M C 2.038 178.331 176.300 -0.012 0.000 1.062 55 M CA 2.010 57.300 55.300 -0.015 0.000 1.105 55 M CB -1.519 31.069 32.600 -0.020 0.000 1.385 55 M HN 0.452 nan 8.290 nan 0.000 0.417 56 G N -0.077 108.716 108.800 -0.011 0.000 3.088 56 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.217 56 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.217 56 G C 0.558 175.450 174.900 -0.015 0.000 1.159 56 G CA -0.291 44.801 45.100 -0.013 0.000 0.760 56 G HN 0.385 nan 8.290 nan 0.000 0.550 57 N N 1.753 120.447 118.700 -0.011 0.000 2.434 57 N HA 0.061 4.800 4.740 -0.003 0.000 0.268 57 N C -1.050 174.431 175.510 -0.048 0.000 1.256 57 N CA -1.442 51.599 53.050 -0.016 0.000 0.914 57 N CB 1.950 40.445 38.487 0.013 0.000 1.088 57 N HN -0.020 nan 8.380 nan 0.000 0.478 58 P HA -0.160 nan 4.420 nan 0.000 0.218 58 P C 0.742 177.962 177.300 -0.133 0.000 1.148 58 P CA 1.465 64.520 63.100 -0.073 0.000 0.822 58 P CB 0.425 32.090 31.700 -0.058 0.000 0.784 59 K N -0.414 119.859 120.400 -0.212 0.000 2.057 59 K HA -0.034 4.285 4.320 -0.003 0.000 0.206 59 K C 2.132 178.404 176.600 -0.547 0.000 1.050 59 K CA 1.056 57.051 56.287 -0.486 0.000 0.935 59 K CB -0.652 31.441 32.500 -0.677 0.000 0.715 59 K HN -0.002 nan 8.250 nan 0.000 0.439 60 V N 2.167 121.934 119.914 -0.244 0.000 2.358 60 V HA -0.236 3.883 4.120 -0.003 0.000 0.246 60 V C 2.064 178.147 176.094 -0.018 0.000 1.047 60 V CA 1.658 63.943 62.300 -0.025 0.000 1.035 60 V CB -0.374 31.470 31.823 0.036 0.000 0.658 60 V HN 0.292 nan 8.190 nan 0.000 0.452 61 K N 0.368 120.739 120.400 -0.049 0.000 2.057 61 K HA -0.123 4.196 4.320 -0.003 0.000 0.207 61 K C 2.285 178.872 176.600 -0.022 0.000 1.049 61 K CA 1.553 57.823 56.287 -0.029 0.000 0.931 61 K CB -0.378 32.102 32.500 -0.033 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N 0.723 123.516 122.820 -0.045 0.000 1.929 62 A HA -0.173 4.146 4.320 -0.003 0.000 0.216 62 A C 1.913 179.509 177.584 0.020 0.000 1.176 62 A CA 1.441 53.462 52.037 -0.026 0.000 0.628 62 A CB -0.597 18.369 19.000 -0.056 0.000 0.816 62 A HN 0.314 nan 8.150 nan 0.000 0.444 63 H N -0.326 118.709 119.070 -0.058 0.000 2.357 63 H HA 0.011 4.566 4.556 -0.002 0.000 0.301 63 H C 2.225 177.608 175.328 0.091 0.000 1.082 63 H CA 1.770 57.859 56.048 0.068 0.000 1.342 63 H CB -0.478 29.424 29.762 0.234 0.000 1.389 63 H HN 0.357 nan 8.280 nan 0.000 0.511 64 G N 0.553 109.395 108.800 0.070 0.000 2.469 64 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.219 64 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.219 64 G C 1.686 176.585 174.900 -0.001 0.000 1.150 64 G CA 0.989 46.103 45.100 0.023 0.000 0.763 64 G HN 0.449 nan 8.290 nan 0.000 0.561 65 K N 0.811 121.211 120.400 0.000 0.000 2.097 65 K HA -0.090 4.228 4.320 -0.003 0.000 0.205 65 K C 2.394 179.010 176.600 0.026 0.000 1.050 65 K CA 1.536 57.834 56.287 0.018 0.000 0.938 65 K CB -0.231 32.277 32.500 0.014 0.000 0.718 65 K HN 0.354 nan 8.250 nan 0.000 0.442 66 K N 0.630 121.017 120.400 -0.021 0.000 2.026 66 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 66 K C 1.903 178.504 176.600 0.001 0.000 1.048 66 K CA 1.545 57.815 56.287 -0.030 0.000 0.929 66 K CB -0.061 32.376 32.500 -0.105 0.000 0.713 66 K HN 0.009 nan 8.250 nan 0.000 0.439 67 V N 1.920 121.806 119.914 -0.048 0.000 2.295 67 V HA -0.253 3.866 4.120 -0.003 0.000 0.246 67 V C 2.422 178.613 176.094 0.162 0.000 1.049 67 V CA 1.460 63.792 62.300 0.054 0.000 1.024 67 V CB -0.358 31.485 31.823 0.032 0.000 0.648 67 V HN 0.422 nan 8.190 nan 0.000 0.447 68 L N 0.156 121.473 121.223 0.157 0.000 2.217 68 L HA -0.031 4.307 4.340 -0.003 0.000 0.211 68 L C 2.457 179.550 176.870 0.371 0.000 1.107 68 L CA 1.797 56.801 54.840 0.274 0.000 0.783 68 L CB -1.189 40.992 42.059 0.204 0.000 0.919 68 L HN 0.486 nan 8.230 nan 0.000 0.442 69 G N -0.626 108.320 108.800 0.244 0.000 2.404 69 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.215 69 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.215 69 G C 1.723 176.757 174.900 0.223 0.000 1.174 69 G CA 0.751 45.980 45.100 0.215 0.000 0.780 69 G HN 0.476 nan 8.290 nan 0.000 0.537 70 A N 0.288 123.247 122.820 0.231 0.000 1.902 70 A HA 0.066 4.384 4.320 -0.003 0.000 0.217 70 A C 2.178 179.975 177.584 0.354 0.000 1.181 70 A CA 1.534 53.726 52.037 0.259 0.000 0.623 70 A CB -0.541 18.637 19.000 0.298 0.000 0.818 70 A HN 0.401 nan 8.150 nan 0.000 0.443 71 F N 0.618 120.702 119.950 0.224 0.000 2.146 71 F HA -0.116 4.409 4.527 -0.002 0.000 0.298 71 F C 2.641 178.476 175.800 0.057 0.000 1.096 71 F CA 1.709 59.819 58.000 0.182 0.000 1.275 71 F CB -0.289 38.774 39.000 0.104 0.000 1.008 71 F HN 0.196 nan 8.300 nan 0.000 0.480 72 S N 0.222 116.094 115.700 0.287 0.000 2.374 72 S HA -0.237 4.231 4.470 -0.003 0.000 0.227 72 S C 1.558 176.157 174.600 -0.002 0.000 1.037 72 S CA 1.813 60.128 58.200 0.192 0.000 1.024 72 S CB -0.478 62.982 63.200 0.433 0.000 0.861 72 S HN 0.464 nan 8.310 nan 0.000 0.456 73 D N 0.506 120.924 120.400 0.030 0.000 2.144 73 D HA -0.011 4.627 4.640 -0.003 0.000 0.199 73 D C 2.070 178.337 176.300 -0.055 0.000 0.984 73 D CA 1.171 55.173 54.000 0.003 0.000 0.834 73 D CB -0.827 39.968 40.800 -0.008 0.000 0.955 73 D HN 0.466 nan 8.370 nan 0.000 0.465 74 G N 0.395 109.085 108.800 -0.183 0.000 2.432 74 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.219 74 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.219 74 G C 1.551 176.297 174.900 -0.257 0.000 1.135 74 G CA 0.130 45.093 45.100 -0.229 0.000 0.767 74 G HN 0.267 nan 8.290 nan 0.000 0.550 75 L N 0.413 121.401 121.223 -0.390 0.000 2.376 75 L HA 0.096 4.435 4.340 -0.003 0.000 0.219 75 L C 2.944 179.632 176.870 -0.304 0.000 1.133 75 L CA 0.635 55.220 54.840 -0.425 0.000 0.816 75 L CB -0.111 41.570 42.059 -0.630 0.000 0.933 75 L HN 0.330 nan 8.230 nan 0.000 0.449 76 A N -1.421 121.213 122.820 -0.309 0.000 2.238 76 A HA -0.004 4.314 4.320 -0.003 0.000 0.210 76 A C 0.523 177.656 177.584 -0.751 0.000 1.179 76 A CA 0.297 52.054 52.037 -0.466 0.000 0.827 76 A CB -0.388 18.323 19.000 -0.480 0.000 0.856 76 A HN 0.503 nan 8.150 nan 0.000 0.488 77 H N -1.274 117.695 119.070 -0.169 0.000 2.674 77 H HA 0.291 4.846 4.556 -0.003 0.000 0.235 77 H C 0.559 175.792 175.328 -0.159 0.000 1.330 77 H CA -0.579 55.373 56.048 -0.159 0.000 1.052 77 H CB 0.418 30.070 29.762 -0.183 0.000 1.954 77 H HN 0.144 nan 8.280 nan 0.000 0.566 78 L N 0.609 121.766 121.223 -0.110 0.000 2.349 78 L HA -0.153 4.185 4.340 -0.003 0.000 0.220 78 L C 1.462 178.283 176.870 -0.081 0.000 1.130 78 L CA 1.502 56.271 54.840 -0.118 0.000 0.791 78 L CB -0.306 41.660 42.059 -0.156 0.000 0.918 78 L HN 0.471 nan 8.230 nan 0.000 0.444 79 D N -1.031 119.333 120.400 -0.060 0.000 2.194 79 D HA -0.087 4.551 4.640 -0.003 0.000 0.204 79 D C 0.857 177.133 176.300 -0.041 0.000 0.964 79 D CA 0.747 54.720 54.000 -0.046 0.000 0.846 79 D CB 0.128 40.908 40.800 -0.033 0.000 0.962 79 D HN 0.191 nan 8.370 nan 0.000 0.490 80 N N -0.114 118.565 118.700 -0.035 0.000 2.733 80 N HA 0.137 4.876 4.740 -0.003 0.000 0.271 80 N C 0.493 175.952 175.510 -0.086 0.000 1.720 80 N CA -0.051 52.962 53.050 -0.062 0.000 0.803 80 N CB 0.082 38.529 38.487 -0.065 0.000 1.208 80 N HN -0.049 nan 8.380 nan 0.000 0.498 81 L N 0.276 121.464 121.223 -0.058 0.000 2.056 81 L HA -0.058 4.281 4.340 -0.003 0.000 0.207 81 L C 2.111 178.987 176.870 0.010 0.000 1.078 81 L CA 0.844 55.690 54.840 0.010 0.000 0.749 81 L CB -0.159 41.940 42.059 0.068 0.000 0.901 81 L HN 0.322 nan 8.230 nan 0.000 0.433 82 K N 0.231 120.560 120.400 -0.119 0.000 2.032 82 K HA -0.132 4.187 4.320 -0.003 0.000 0.209 82 K C 2.093 178.571 176.600 -0.203 0.000 1.048 82 K CA 1.621 57.709 56.287 -0.332 0.000 0.927 82 K CB -0.621 31.551 32.500 -0.546 0.000 0.712 82 K HN 0.402 nan 8.250 nan 0.000 0.441 83 G N 0.787 109.499 108.800 -0.146 0.000 2.394 83 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.215 83 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.215 83 G C 1.554 176.375 174.900 -0.132 0.000 1.165 83 G CA 1.132 46.174 45.100 -0.096 0.000 0.784 83 G HN 0.218 nan 8.290 nan 0.000 0.535 84 T N 0.925 115.336 114.554 -0.238 0.000 2.665 84 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 84 T C 1.823 176.235 174.700 -0.479 0.000 1.035 84 T CA 1.122 62.958 62.100 -0.439 0.000 1.151 84 T CB -0.335 68.168 68.868 -0.608 0.000 0.862 84 T HN 0.292 nan 8.240 nan 0.000 0.438 85 F N 0.606 120.519 119.950 -0.062 0.000 2.765 85 F HA 0.419 4.944 4.527 -0.002 0.000 0.302 85 F C 2.221 178.061 175.800 0.068 0.000 1.111 85 F CA -0.282 57.706 58.000 -0.019 0.000 1.359 85 F CB -0.247 38.717 39.000 -0.061 0.000 1.097 85 F HN 0.096 nan 8.300 nan 0.000 0.577 86 A N 0.624 123.593 122.820 0.249 0.000 1.873 86 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 86 A C 2.381 180.052 177.584 0.145 0.000 1.193 86 A CA 2.674 54.880 52.037 0.281 0.000 0.629 86 A CB -1.373 17.781 19.000 0.257 0.000 0.826 86 A HN 0.404 nan 8.150 nan 0.000 0.447 87 T N -2.794 111.818 114.554 0.098 0.000 2.915 87 T HA -0.033 4.316 4.350 -0.003 0.000 0.269 87 T C 1.645 176.414 174.700 0.115 0.000 1.071 87 T CA 1.360 63.505 62.100 0.074 0.000 1.132 87 T CB -0.274 68.619 68.868 0.041 0.000 0.878 87 T HN 0.086 nan 8.240 nan 0.000 0.479 88 L N 1.495 122.825 121.223 0.178 0.000 2.109 88 L HA 0.184 4.523 4.340 -0.003 0.000 0.207 88 L C 2.922 179.969 176.870 0.295 0.000 1.086 88 L CA 1.254 56.254 54.840 0.267 0.000 0.760 88 L CB -1.170 41.084 42.059 0.324 0.000 0.910 88 L HN 0.406 nan 8.230 nan 0.000 0.437 89 S N -0.820 115.001 115.700 0.203 0.000 2.356 89 S HA -0.221 4.248 4.470 -0.003 0.000 0.223 89 S C 1.942 176.618 174.600 0.128 0.000 1.032 89 S CA 1.553 59.864 58.200 0.185 0.000 1.005 89 S CB -0.147 63.151 63.200 0.165 0.000 0.867 89 S HN 0.515 nan 8.310 nan 0.000 0.449 90 E N 0.050 120.284 120.200 0.057 0.000 2.110 90 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 90 E C 2.091 178.677 176.600 -0.023 0.000 0.988 90 E CA 1.246 57.639 56.400 -0.011 0.000 0.804 90 E CB -0.251 29.445 29.700 -0.007 0.000 0.745 90 E HN 0.462 nan 8.360 nan 0.000 0.458 91 L N 0.431 121.676 121.223 0.036 0.000 1.994 91 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 91 L C 2.043 178.868 176.870 -0.074 0.000 1.071 91 L CA 1.961 56.789 54.840 -0.019 0.000 0.745 91 L CB -0.314 41.751 42.059 0.010 0.000 0.892 91 L HN 0.105 nan 8.230 nan 0.000 0.431 92 H N -1.971 117.103 119.070 0.006 0.000 2.387 92 H HA -0.184 4.371 4.556 -0.003 0.000 0.299 92 H C 2.319 177.589 175.328 -0.097 0.000 1.090 92 H CA 1.695 57.780 56.048 0.060 0.000 1.332 92 H CB -0.676 29.303 29.762 0.361 0.000 1.386 92 H HN 0.557 nan 8.280 nan 0.000 0.516 93 C N 0.485 119.619 119.300 -0.275 0.000 2.610 93 C HA -0.112 4.346 4.460 -0.003 0.000 0.285 93 C C 2.333 177.107 174.990 -0.360 0.000 1.267 93 C CA 1.206 59.800 59.018 -0.707 0.000 1.716 93 C CB -0.524 26.505 27.740 -1.185 0.000 2.117 93 C HN 0.557 nan 8.230 nan 0.000 0.481 94 D N 0.170 120.409 120.400 -0.267 0.000 2.144 94 D HA -0.057 4.582 4.640 -0.003 0.000 0.200 94 D C 2.135 178.235 176.300 -0.333 0.000 0.978 94 D CA 1.348 55.241 54.000 -0.178 0.000 0.833 94 D CB -0.279 40.504 40.800 -0.029 0.000 0.961 94 D HN 0.452 nan 8.370 nan 0.000 0.470 95 K N -0.419 119.779 120.400 -0.337 0.000 2.262 95 K HA 0.266 4.584 4.320 -0.003 0.000 0.200 95 K C 2.035 178.330 176.600 -0.510 0.000 1.058 95 K CA 0.138 56.212 56.287 -0.356 0.000 0.974 95 K CB 0.158 32.553 32.500 -0.175 0.000 0.910 95 K HN 0.027 nan 8.250 nan 0.000 0.484 96 L N 0.093 121.068 121.223 -0.413 0.000 2.375 96 L HA 0.086 4.425 4.340 -0.003 0.000 0.215 96 L C -0.321 176.455 176.870 -0.157 0.000 1.108 96 L CA 0.080 54.756 54.840 -0.273 0.000 0.830 96 L CB -0.430 41.474 42.059 -0.259 0.000 0.959 96 L HN 0.396 nan 8.230 nan 0.000 0.457 97 H N -0.558 118.517 119.070 0.008 0.000 2.677 97 H HA -0.102 4.452 4.556 -0.002 0.000 0.321 97 H C -0.403 175.016 175.328 0.152 0.000 1.171 97 H CA 0.122 56.207 56.048 0.062 0.000 1.139 97 H CB -2.076 27.728 29.762 0.071 0.000 1.515 97 H HN 0.061 nan 8.280 nan 0.000 0.423 98 V N 1.568 121.561 119.914 0.131 0.000 2.364 98 V HA 0.038 4.157 4.120 -0.003 0.000 0.272 98 V C 0.973 177.084 176.094 0.028 0.000 1.036 98 V CA -0.608 61.611 62.300 -0.136 0.000 0.880 98 V CB 1.714 33.309 31.823 -0.379 0.000 0.991 98 V HN 0.338 nan 8.190 nan 0.000 0.460 99 D N 4.528 124.958 120.400 0.050 0.000 2.487 99 D HA 0.084 4.723 4.640 -0.003 0.000 0.243 99 D C 1.205 177.274 176.300 -0.386 0.000 1.154 99 D CA 0.641 54.620 54.000 -0.034 0.000 0.876 99 D CB 1.680 42.517 40.800 0.062 0.000 1.161 99 D HN 0.613 nan 8.370 nan 0.000 0.478 100 A N 4.128 126.623 122.820 -0.541 0.000 2.024 100 A HA -0.233 4.086 4.320 -0.003 0.000 0.220 100 A C 1.884 179.154 177.584 -0.523 0.000 1.164 100 A CA 1.879 53.458 52.037 -0.763 0.000 0.643 100 A CB -0.560 18.037 19.000 -0.672 0.000 0.806 100 A HN 0.699 nan 8.150 nan 0.000 0.451 101 E N 0.929 120.945 120.200 -0.308 0.000 2.160 101 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 101 E C 1.533 178.017 176.600 -0.194 0.000 0.991 101 E CA 1.886 58.182 56.400 -0.173 0.000 0.810 101 E CB -0.672 28.977 29.700 -0.084 0.000 0.742 101 E HN 0.752 nan 8.360 nan 0.000 0.466 102 N N -0.972 117.546 118.700 -0.303 0.000 2.137 102 N HA -0.173 4.566 4.740 -0.003 0.000 0.190 102 N C 1.255 176.639 175.510 -0.209 0.000 1.017 102 N CA 1.587 54.477 53.050 -0.267 0.000 0.859 102 N CB -0.284 37.997 38.487 -0.343 0.000 1.002 102 N HN 0.186 nan 8.380 nan 0.000 0.428 103 F N 1.232 121.126 119.950 -0.093 0.000 2.216 103 F HA -0.056 4.470 4.527 -0.002 0.000 0.300 103 F C 2.187 177.944 175.800 -0.072 0.000 1.085 103 F CA 0.787 58.727 58.000 -0.101 0.000 1.326 103 F CB -0.545 38.364 39.000 -0.152 0.000 1.027 103 F HN 0.102 nan 8.300 nan 0.000 0.497 104 R N 0.526 121.066 120.500 0.067 0.000 2.119 104 R HA 0.002 4.340 4.340 -0.003 0.000 0.222 104 R C 2.079 178.376 176.300 -0.005 0.000 1.088 104 R CA 0.972 57.093 56.100 0.035 0.000 0.984 104 R CB -1.100 29.210 30.300 0.015 0.000 0.884 104 R HN 0.323 nan 8.270 nan 0.000 0.447 105 L N 1.010 122.192 121.223 -0.068 0.000 2.017 105 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 105 L C 2.542 179.392 176.870 -0.033 0.000 1.073 105 L CA 0.938 55.683 54.840 -0.158 0.000 0.745 105 L CB -0.484 41.382 42.059 -0.322 0.000 0.894 105 L HN 0.143 nan 8.230 nan 0.000 0.432 106 L N 0.300 121.531 121.223 0.014 0.000 2.046 106 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 106 L C 2.385 179.277 176.870 0.036 0.000 1.077 106 L CA 2.129 56.998 54.840 0.047 0.000 0.747 106 L CB -1.177 40.929 42.059 0.078 0.000 0.896 106 L HN 0.161 nan 8.230 nan 0.000 0.432 107 G N -0.648 108.184 108.800 0.053 0.000 2.476 107 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.218 107 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.218 107 G C 1.472 176.417 174.900 0.075 0.000 1.164 107 G CA 0.975 46.117 45.100 0.069 0.000 0.768 107 G HN 0.466 nan 8.290 nan 0.000 0.560 108 N N 0.263 119.006 118.700 0.072 0.000 2.188 108 N HA -0.081 4.657 4.740 -0.003 0.000 0.184 108 N C 2.365 177.925 175.510 0.083 0.000 1.018 108 N CA 1.102 54.205 53.050 0.089 0.000 0.858 108 N CB -0.481 38.059 38.487 0.089 0.000 0.989 108 N HN 0.213 nan 8.380 nan 0.000 0.426 109 V N 1.530 121.493 119.914 0.082 0.000 2.343 109 V HA -0.170 3.949 4.120 -0.003 0.000 0.247 109 V C 2.388 178.482 176.094 -0.000 0.000 1.051 109 V CA 0.999 63.336 62.300 0.062 0.000 1.036 109 V CB -0.556 31.319 31.823 0.086 0.000 0.654 109 V HN 0.188 nan 8.190 nan 0.000 0.451 110 L N -0.013 121.200 121.223 -0.017 0.000 2.046 110 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 110 L C 2.341 179.163 176.870 -0.081 0.000 1.077 110 L CA 1.823 56.620 54.840 -0.071 0.000 0.747 110 L CB -0.435 41.548 42.059 -0.127 0.000 0.896 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.147 118.763 119.914 -0.007 0.000 2.343 111 V HA -0.356 3.762 4.120 -0.003 0.000 0.247 111 V C 2.611 178.627 176.094 -0.131 0.000 1.051 111 V CA 1.936 64.237 62.300 0.001 0.000 1.036 111 V CB -0.830 31.112 31.823 0.198 0.000 0.654 111 V HN 0.656 nan 8.190 nan 0.000 0.451 112 C N -0.738 118.536 119.300 -0.044 0.000 2.425 112 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 112 C C 2.754 177.692 174.990 -0.086 0.000 1.280 112 C CA 0.775 59.764 59.018 -0.048 0.000 1.744 112 C CB -0.857 26.875 27.740 -0.013 0.000 1.989 112 C HN 0.445 nan 8.230 nan 0.000 0.491 113 V N 1.002 120.856 119.914 -0.101 0.000 2.295 113 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 113 V C 2.326 178.316 176.094 -0.174 0.000 1.049 113 V CA 1.866 64.115 62.300 -0.084 0.000 1.024 113 V CB -0.575 31.172 31.823 -0.127 0.000 0.648 113 V HN 0.554 nan 8.190 nan 0.000 0.447 114 L N 0.011 121.022 121.223 -0.352 0.000 2.083 114 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 114 L C 2.721 179.266 176.870 -0.542 0.000 1.083 114 L CA 1.482 56.044 54.840 -0.463 0.000 0.752 114 L CB -0.840 40.767 42.059 -0.753 0.000 0.899 114 L HN 0.357 nan 8.230 nan 0.000 0.433 115 A N -0.913 121.468 122.820 -0.732 0.000 1.877 115 A HA -0.275 4.044 4.320 -0.003 0.000 0.216 115 A C 2.260 179.842 177.584 -0.003 0.000 1.186 115 A CA 1.650 53.490 52.037 -0.328 0.000 0.620 115 A CB -0.992 17.950 19.000 -0.095 0.000 0.822 115 A HN 0.506 nan 8.150 nan 0.000 0.443 116 H N -1.511 117.513 119.070 -0.076 0.000 2.319 116 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 116 H C 2.060 177.371 175.328 -0.028 0.000 1.092 116 H CA 1.976 58.015 56.048 -0.016 0.000 1.302 116 H CB -0.127 29.650 29.762 0.025 0.000 1.373 116 H HN 0.717 nan 8.280 nan 0.000 0.497 117 H N -1.288 117.613 119.070 -0.282 0.000 2.372 117 H HA -0.083 4.471 4.556 -0.003 0.000 0.301 117 H C 1.702 176.705 175.328 -0.541 0.000 1.065 117 H CA 1.075 56.827 56.048 -0.492 0.000 1.364 117 H CB 0.026 29.433 29.762 -0.590 0.000 1.406 117 H HN 0.341 nan 8.280 nan 0.000 0.521 118 F N 0.574 120.519 119.950 -0.009 0.000 2.789 118 F HA 0.124 4.649 4.527 -0.003 0.000 0.300 118 F C 1.925 177.746 175.800 0.035 0.000 1.132 118 F CA 0.404 58.416 58.000 0.020 0.000 1.404 118 F CB 0.081 39.130 39.000 0.081 0.000 1.114 118 F HN 0.243 nan 8.300 nan 0.000 0.584 119 G N 1.496 110.371 108.800 0.125 0.000 2.634 119 G HA2 -0.481 3.477 3.960 -0.003 0.000 0.309 119 G HA3 -0.481 3.477 3.960 -0.003 0.000 0.309 119 G C 1.460 176.466 174.900 0.177 0.000 1.265 119 G CA 0.678 45.841 45.100 0.105 0.000 0.998 119 G HN 0.304 nan 8.290 nan 0.000 0.551 120 K N 1.617 122.096 120.400 0.131 0.000 2.281 120 K HA -0.094 4.225 4.320 -0.003 0.000 0.203 120 K C 2.159 178.847 176.600 0.146 0.000 1.046 120 K CA 2.505 58.866 56.287 0.122 0.000 0.938 120 K CB -0.412 32.136 32.500 0.080 0.000 0.737 120 K HN 0.735 nan 8.250 nan 0.000 0.458 121 E N -0.644 119.671 120.200 0.191 0.000 2.268 121 E HA -0.099 4.249 4.350 -0.003 0.000 0.195 121 E C -0.269 176.446 176.600 0.192 0.000 0.995 121 E CA 0.111 56.621 56.400 0.183 0.000 0.836 121 E CB -0.029 29.817 29.700 0.244 0.000 0.763 121 E HN 0.205 nan 8.360 nan 0.000 0.491 122 F N 2.284 122.287 119.950 0.089 0.000 2.573 122 F HA 0.076 4.601 4.527 -0.003 0.000 0.349 122 F C 0.414 176.249 175.800 0.057 0.000 1.213 122 F CA -0.431 57.600 58.000 0.051 0.000 1.300 122 F CB -0.288 38.760 39.000 0.080 0.000 1.661 122 F HN -0.206 nan 8.300 nan 0.000 0.616 123 T N 1.625 116.146 114.554 -0.055 0.000 2.748 123 T HA 0.176 4.524 4.350 -0.003 0.000 0.304 123 T C -1.563 173.058 174.700 -0.131 0.000 1.041 123 T CA -1.313 60.756 62.100 -0.051 0.000 1.033 123 T CB 1.048 69.897 68.868 -0.032 0.000 0.995 123 T HN 0.186 nan 8.240 nan 0.000 0.536 124 P HA -0.047 nan 4.420 nan 0.000 0.214 124 P C -1.408 175.839 177.300 -0.088 0.000 1.163 124 P CA 1.448 64.517 63.100 -0.052 0.000 0.889 124 P CB -1.145 30.548 31.700 -0.011 0.000 0.790 125 P HA -0.077 nan 4.420 nan 0.000 0.218 125 P C 1.536 178.768 177.300 -0.112 0.000 1.149 125 P CA 0.973 64.029 63.100 -0.073 0.000 0.817 125 P CB -0.409 31.262 31.700 -0.048 0.000 0.785 126 V N 0.010 119.811 119.914 -0.188 0.000 2.453 126 V HA -0.220 3.899 4.120 -0.003 0.000 0.247 126 V C 2.771 178.658 176.094 -0.345 0.000 1.048 126 V CA 1.699 63.856 62.300 -0.237 0.000 1.049 126 V CB -1.129 30.519 31.823 -0.292 0.000 0.672 126 V HN 0.180 nan 8.190 nan 0.000 0.457 127 Q N 0.332 119.791 119.800 -0.569 0.000 2.050 127 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 127 Q C 2.266 178.242 176.000 -0.041 0.000 0.980 127 Q CA 2.154 57.706 55.803 -0.418 0.000 0.840 127 Q CB -0.302 28.309 28.738 -0.211 0.000 0.898 127 Q HN 0.595 nan 8.270 nan 0.000 0.424 128 A N 0.910 123.701 122.820 -0.047 0.000 1.917 128 A HA -0.184 4.135 4.320 -0.003 0.000 0.219 128 A C 2.296 179.885 177.584 0.007 0.000 1.182 128 A CA 1.960 53.997 52.037 0.001 0.000 0.633 128 A CB -1.033 17.961 19.000 -0.010 0.000 0.819 128 A HN 0.601 nan 8.150 nan 0.000 0.448 129 A N -1.783 121.022 122.820 -0.024 0.000 1.898 129 A HA -0.061 4.258 4.320 -0.003 0.000 0.216 129 A C 2.098 179.631 177.584 -0.085 0.000 1.181 129 A CA 1.508 53.501 52.037 -0.074 0.000 0.620 129 A CB -0.766 18.162 19.000 -0.119 0.000 0.819 129 A HN 0.575 nan 8.150 nan 0.000 0.442 130 Y N 0.192 120.502 120.300 0.017 0.000 2.293 130 Y HA -0.186 4.362 4.550 -0.003 0.000 0.291 130 Y C 2.828 178.801 175.900 0.123 0.000 1.137 130 Y CA 1.635 59.807 58.100 0.120 0.000 1.202 130 Y CB 0.006 38.633 38.460 0.279 0.000 0.990 130 Y HN 0.310 nan 8.280 nan 0.000 0.537 131 Q N 0.523 120.452 119.800 0.215 0.000 2.084 131 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 131 Q C 2.022 178.077 176.000 0.093 0.000 0.978 131 Q CA 1.501 57.397 55.803 0.154 0.000 0.844 131 Q CB -0.320 28.489 28.738 0.118 0.000 0.898 131 Q HN 0.500 nan 8.270 nan 0.000 0.426 132 K N -0.077 120.352 120.400 0.047 0.000 2.097 132 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 132 K C 2.225 178.821 176.600 -0.006 0.000 1.049 132 K CA 1.091 57.386 56.287 0.013 0.000 0.933 132 K CB -0.057 32.434 32.500 -0.014 0.000 0.717 132 K HN -0.027 nan 8.250 nan 0.000 0.442 133 V N 1.340 121.236 119.914 -0.029 0.000 2.307 133 V HA -0.213 3.906 4.120 -0.003 0.000 0.245 133 V C 2.355 178.467 176.094 0.031 0.000 1.045 133 V CA 1.879 64.143 62.300 -0.060 0.000 1.024 133 V CB -0.321 31.393 31.823 -0.181 0.000 0.651 133 V HN 0.268 nan 8.190 nan 0.000 0.449 134 V N -0.808 119.192 119.914 0.144 0.000 2.626 134 V HA -0.090 4.029 4.120 -0.003 0.000 0.252 134 V C 2.375 178.522 176.094 0.090 0.000 1.067 134 V CA 1.854 64.266 62.300 0.186 0.000 1.081 134 V CB -1.127 30.836 31.823 0.233 0.000 0.686 134 V HN 0.371 nan 8.190 nan 0.000 0.468 135 A N 1.365 124.223 122.820 0.063 0.000 1.898 135 A HA 0.116 4.435 4.320 -0.003 0.000 0.216 135 A C 2.404 179.991 177.584 0.005 0.000 1.181 135 A CA 1.776 53.835 52.037 0.036 0.000 0.620 135 A CB -1.496 17.525 19.000 0.035 0.000 0.819 135 A HN 0.695 nan 8.150 nan 0.000 0.442 136 G N -0.365 108.430 108.800 -0.009 0.000 2.446 136 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.217 136 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.217 136 G C 1.513 176.375 174.900 -0.064 0.000 1.168 136 G CA 1.417 46.497 45.100 -0.034 0.000 0.771 136 G HN 0.327 nan 8.290 nan 0.000 0.551 137 V N 1.525 121.384 119.914 -0.092 0.000 2.358 137 V HA -0.079 4.039 4.120 -0.003 0.000 0.246 137 V C 3.320 179.237 176.094 -0.295 0.000 1.047 137 V CA 1.898 64.058 62.300 -0.233 0.000 1.035 137 V CB -0.870 30.811 31.823 -0.237 0.000 0.658 137 V HN 0.486 nan 8.190 nan 0.000 0.452 138 A N 0.560 123.300 122.820 -0.132 0.000 1.908 138 A HA -0.295 4.024 4.320 -0.003 0.000 0.218 138 A C 2.052 179.593 177.584 -0.072 0.000 1.181 138 A CA 2.429 54.419 52.037 -0.078 0.000 0.627 138 A CB -0.905 18.126 19.000 0.053 0.000 0.818 138 A HN 0.698 nan 8.150 nan 0.000 0.445 139 N N -0.054 118.621 118.700 -0.041 0.000 2.120 139 N HA -0.064 4.675 4.740 -0.003 0.000 0.188 139 N C 1.937 177.452 175.510 0.010 0.000 1.024 139 N CA 0.987 54.036 53.050 -0.003 0.000 0.852 139 N CB -0.241 38.249 38.487 0.004 0.000 1.003 139 N HN 0.512 nan 8.380 nan 0.000 0.424 140 A N 1.052 123.844 122.820 -0.046 0.000 1.930 140 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 140 A C 2.091 179.707 177.584 0.053 0.000 1.175 140 A CA 0.924 52.965 52.037 0.007 0.000 0.627 140 A CB -0.553 18.477 19.000 0.050 0.000 0.815 140 A HN 0.172 nan 8.150 nan 0.000 0.443 141 L N -1.032 120.028 121.223 -0.271 0.000 2.217 141 L HA -0.083 4.255 4.340 -0.003 0.000 0.211 141 L C 2.703 179.526 176.870 -0.078 0.000 1.107 141 L CA 0.834 55.404 54.840 -0.450 0.000 0.783 141 L CB -0.182 41.051 42.059 -1.377 0.000 0.919 141 L HN 0.422 nan 8.230 nan 0.000 0.442 142 A N -0.902 121.941 122.820 0.040 0.000 2.218 142 A HA -0.111 4.207 4.320 -0.003 0.000 0.209 142 A C 1.922 179.650 177.584 0.240 0.000 1.168 142 A CA 0.618 52.720 52.037 0.108 0.000 0.804 142 A CB -0.758 18.237 19.000 -0.008 0.000 0.834 142 A HN 0.646 nan 8.150 nan 0.000 0.482 143 H N -0.167 118.985 119.070 0.138 0.000 2.387 143 H HA -0.034 4.521 4.556 -0.003 0.000 0.299 143 H C 1.091 176.530 175.328 0.186 0.000 1.099 143 H CA 1.897 58.024 56.048 0.132 0.000 1.315 143 H CB 0.065 29.875 29.762 0.080 0.000 1.380 143 H HN 0.161 nan 8.280 nan 0.000 0.513 144 K N 0.601 120.834 120.400 -0.278 0.000 2.417 144 K HA 0.033 4.351 4.320 -0.003 0.000 0.196 144 K C -0.615 176.061 176.600 0.127 0.000 1.023 144 K CA -0.165 56.008 56.287 -0.189 0.000 1.122 144 K CB -0.175 32.163 32.500 -0.271 0.000 0.850 144 K HN 0.428 nan 8.250 nan 0.000 0.521 145 Y N 1.546 121.887 120.300 0.068 0.000 2.411 145 Y HA -0.033 4.515 4.550 -0.003 0.000 0.333 145 Y C 1.141 177.122 175.900 0.135 0.000 1.186 145 Y CA 0.129 58.288 58.100 0.098 0.000 1.381 145 Y CB 0.477 38.976 38.460 0.065 0.000 1.273 145 Y HN 0.290 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496