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 3d5c_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 1.028 122.240 121.223 -0.018 0.000 3.333 2 L HA -0.304 4.036 4.340 -0.000 0.000 0.334 2 L C 0.923 177.777 176.870 -0.026 0.000 1.110 2 L CA 1.653 56.480 54.840 -0.022 0.000 1.246 2 L CB -1.343 40.700 42.059 -0.027 0.000 1.205 2 L HN 0.700 nan 8.230 nan 0.000 0.505 3 T N -5.067 109.468 114.554 -0.031 0.000 3.451 3 T HA 0.139 4.489 4.350 -0.000 0.000 0.201 3 T C -0.262 174.410 174.700 -0.046 0.000 0.965 3 T CA 0.397 62.475 62.100 -0.036 0.000 1.088 3 T CB 0.126 68.974 68.868 -0.034 0.000 1.251 3 T HN 0.616 nan 8.240 nan 0.000 0.325 4 D N 3.494 123.866 120.400 -0.047 0.000 2.412 4 D HA 0.486 5.126 4.640 -0.000 0.000 0.224 4 D C -1.933 174.341 176.300 -0.043 0.000 1.093 4 D CA -2.554 51.413 54.000 -0.055 0.000 0.850 4 D CB 1.819 42.585 40.800 -0.057 0.000 1.046 4 D HN -0.030 nan 8.370 nan 0.000 0.507 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 1.401 178.689 177.300 -0.020 0.000 1.150 5 P CA 0.707 63.786 63.100 -0.035 0.000 0.843 5 P CB 0.179 31.858 31.700 -0.034 0.000 0.787 6 I N -0.323 120.247 120.570 -0.001 0.000 2.179 6 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 6 I C 2.283 178.392 176.117 -0.013 0.000 1.088 6 I CA 1.517 62.829 61.300 0.020 0.000 1.357 6 I CB -2.111 35.935 38.000 0.077 0.000 1.051 6 I HN -0.084 nan 8.210 nan 0.000 0.409 7 A N 2.113 124.919 122.820 -0.023 0.000 1.859 7 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 7 A C 1.952 179.514 177.584 -0.037 0.000 1.198 7 A CA 2.680 54.698 52.037 -0.033 0.000 0.629 7 A CB -1.238 17.742 19.000 -0.034 0.000 0.830 7 A HN 0.601 nan 8.150 nan 0.000 0.446 8 D N -1.501 118.879 120.400 -0.032 0.000 2.219 8 D HA -0.149 4.490 4.640 -0.000 0.000 0.205 8 D C 1.824 178.103 176.300 -0.034 0.000 0.970 8 D CA 1.273 55.254 54.000 -0.031 0.000 0.851 8 D CB -0.358 40.427 40.800 -0.025 0.000 0.943 8 D HN 0.464 nan 8.370 nan 0.000 0.488 9 M N 0.326 119.905 119.600 -0.036 0.000 2.077 9 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 9 M C 1.980 178.246 176.300 -0.055 0.000 1.070 9 M CA 1.313 56.589 55.300 -0.041 0.000 1.125 9 M CB -0.123 32.453 32.600 -0.040 0.000 1.339 9 M HN 0.103 nan 8.290 nan 0.000 0.409 10 L N -0.522 120.662 121.223 -0.065 0.000 2.189 10 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 10 L C 2.193 179.006 176.870 -0.094 0.000 1.097 10 L CA 1.487 56.271 54.840 -0.093 0.000 0.764 10 L CB -1.351 40.645 42.059 -0.104 0.000 0.900 10 L HN 0.376 nan 8.230 nan 0.000 0.436 11 T N -1.048 113.463 114.554 -0.071 0.000 2.857 11 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 11 T C 2.025 176.691 174.700 -0.056 0.000 1.048 11 T CA 0.607 62.669 62.100 -0.064 0.000 1.139 11 T CB -0.088 68.752 68.868 -0.047 0.000 0.874 11 T HN 0.248 nan 8.240 nan 0.000 0.455 12 R N 0.968 121.441 120.500 -0.045 0.000 2.094 12 R HA -0.065 4.274 4.340 -0.000 0.000 0.239 12 R C 2.298 178.570 176.300 -0.046 0.000 1.137 12 R CA 1.232 57.311 56.100 -0.034 0.000 0.943 12 R CB -1.221 29.066 30.300 -0.023 0.000 0.850 12 R HN 0.373 nan 8.270 nan 0.000 0.433 13 I N 0.736 121.268 120.570 -0.063 0.000 2.127 13 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 13 I C 2.836 178.900 176.117 -0.088 0.000 1.075 13 I CA 1.446 62.699 61.300 -0.077 0.000 1.334 13 I CB -0.519 37.419 38.000 -0.102 0.000 1.040 13 I HN 0.141 nan 8.210 nan 0.000 0.405 14 R N 0.574 121.012 120.500 -0.102 0.000 2.103 14 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 14 R C 2.248 178.492 176.300 -0.093 0.000 1.132 14 R CA 2.078 58.112 56.100 -0.111 0.000 0.925 14 R CB -0.298 29.935 30.300 -0.111 0.000 0.842 14 R HN 0.368 nan 8.270 nan 0.000 0.430 15 N N 0.276 118.933 118.700 -0.072 0.000 2.149 15 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 15 N C 1.576 177.050 175.510 -0.060 0.000 1.019 15 N CA 1.530 54.544 53.050 -0.061 0.000 0.857 15 N CB -0.411 38.050 38.487 -0.042 0.000 0.997 15 N HN 0.356 nan 8.380 nan 0.000 0.426 16 A N 0.856 123.650 122.820 -0.044 0.000 1.858 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 16 A C 2.438 180.013 177.584 -0.016 0.000 1.190 16 A CA 2.558 54.587 52.037 -0.014 0.000 0.617 16 A CB -1.382 17.624 19.000 0.009 0.000 0.827 16 A HN 0.507 nan 8.150 nan 0.000 0.443 17 T N -2.079 112.457 114.554 -0.030 0.000 2.699 17 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 17 T C 1.909 176.409 174.700 -0.332 0.000 1.036 17 T CA 1.632 63.717 62.100 -0.026 0.000 1.147 17 T CB -0.377 68.442 68.868 -0.081 0.000 0.862 17 T HN 0.284 nan 8.240 nan 0.000 0.446 18 R N 1.280 121.613 120.500 -0.279 0.000 2.127 18 R HA 0.020 4.360 4.340 -0.000 0.000 0.238 18 R C 2.557 178.618 176.300 -0.399 0.000 1.134 18 R CA 1.274 57.173 56.100 -0.336 0.000 0.975 18 R CB -1.130 29.071 30.300 -0.165 0.000 0.865 18 R HN 0.672 nan 8.270 nan 0.000 0.447 19 V N -4.519 115.241 119.914 -0.256 0.000 3.621 19 V HA 0.210 4.330 4.120 -0.000 0.000 0.285 19 V C -0.509 175.592 176.094 0.012 0.000 1.346 19 V CA -0.552 61.695 62.300 -0.087 0.000 1.104 19 V CB -0.792 31.018 31.823 -0.022 0.000 0.913 19 V HN 0.375 nan 8.190 nan 0.000 0.432 20 Y N -0.165 120.122 120.300 -0.022 0.000 3.004 20 Y HA -0.154 4.396 4.550 -0.000 0.000 0.160 20 Y C 0.651 176.466 175.900 -0.141 0.000 1.739 20 Y CA 0.402 58.365 58.100 -0.228 0.000 0.959 20 Y CB -1.919 36.289 38.460 -0.419 0.000 1.460 20 Y HN 0.371 nan 8.280 nan 0.000 0.385 21 K N 0.581 121.073 120.400 0.152 0.000 2.090 21 K HA 0.237 4.556 4.320 -0.000 0.000 0.249 21 K C 1.301 178.036 176.600 0.225 0.000 0.995 21 K CA -0.503 55.864 56.287 0.134 0.000 0.914 21 K CB 1.370 33.927 32.500 0.095 0.000 1.057 21 K HN 0.378 nan 8.250 nan 0.000 0.462 22 E N 0.645 120.940 120.200 0.158 0.000 2.047 22 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 22 E C -0.122 176.593 176.600 0.190 0.000 0.987 22 E CA 0.980 57.497 56.400 0.195 0.000 0.799 22 E CB 0.343 30.127 29.700 0.139 0.000 0.752 22 E HN 0.629 nan 8.360 nan 0.000 0.449 23 S N -2.963 112.792 115.700 0.093 0.000 2.627 23 S HA 0.560 5.030 4.470 -0.000 0.000 0.268 23 S C -0.767 173.807 174.600 -0.044 0.000 1.130 23 S CA -0.850 57.343 58.200 -0.011 0.000 0.819 23 S CB 1.723 64.815 63.200 -0.180 0.000 1.100 23 S HN -0.047 nan 8.310 nan 0.000 0.465 24 T N 1.278 115.783 114.554 -0.080 0.000 2.883 24 T HA 0.706 5.056 4.350 -0.000 0.000 0.301 24 T C -1.693 172.977 174.700 -0.051 0.000 1.158 24 T CA -0.634 61.436 62.100 -0.050 0.000 1.007 24 T CB 1.625 70.482 68.868 -0.019 0.000 1.186 24 T HN 0.691 nan 8.240 nan 0.000 0.499 25 D N 0.220 120.621 120.400 0.002 0.000 2.440 25 D HA 0.751 5.391 4.640 -0.000 0.000 0.258 25 D C -0.900 175.522 176.300 0.204 0.000 1.092 25 D CA -0.325 53.735 54.000 0.100 0.000 1.016 25 D CB 1.605 42.455 40.800 0.084 0.000 1.141 25 D HN 0.369 nan 8.370 nan 0.000 0.552 26 V N 0.295 120.396 119.914 0.311 0.000 2.915 26 V HA 0.292 4.412 4.120 -0.000 0.000 0.282 26 V C -2.864 173.085 176.094 -0.241 0.000 1.445 26 V CA -1.800 60.548 62.300 0.079 0.000 0.953 26 V CB 2.264 34.089 31.823 0.003 0.000 1.140 26 V HN 0.324 nan 8.190 nan 0.000 0.440 27 P HA 0.084 nan 4.420 nan 0.000 0.259 27 P C -0.191 176.922 177.300 -0.313 0.000 1.155 27 P CA 0.940 63.611 63.100 -0.716 0.000 0.759 27 P CB 0.273 31.703 31.700 -0.451 0.000 0.753 28 A N 3.676 126.357 122.820 -0.231 0.000 2.511 28 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 28 A C 0.553 178.103 177.584 -0.057 0.000 1.069 28 A CA 0.642 52.633 52.037 -0.077 0.000 0.763 28 A CB -0.336 18.657 19.000 -0.013 0.000 1.001 28 A HN 0.584 nan 8.150 nan 0.000 0.498 29 S N 1.393 117.079 115.700 -0.022 0.000 2.547 29 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 29 S C 0.382 175.001 174.600 0.031 0.000 1.150 29 S CA -0.596 57.606 58.200 0.004 0.000 0.850 29 S CB 1.387 64.589 63.200 0.004 0.000 1.118 29 S HN 0.773 nan 8.310 nan 0.000 0.461 30 R N 0.583 121.117 120.500 0.057 0.000 2.097 30 R HA -0.029 4.311 4.340 -0.000 0.000 0.236 30 R C 1.847 178.198 176.300 0.085 0.000 1.135 30 R CA 2.444 58.588 56.100 0.073 0.000 0.934 30 R CB -0.913 29.444 30.300 0.094 0.000 0.846 30 R HN 0.712 nan 8.270 nan 0.000 0.431 31 F N 1.126 121.054 119.950 -0.035 0.000 2.134 31 F HA -0.102 4.425 4.527 0.000 0.000 0.299 31 F C 1.855 177.614 175.800 -0.069 0.000 1.097 31 F CA 1.670 59.645 58.000 -0.042 0.000 1.264 31 F CB -0.061 38.916 39.000 -0.038 0.000 1.001 31 F HN 0.004 nan 8.300 nan 0.000 0.479 32 K N 0.001 120.425 120.400 0.040 0.000 2.103 32 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 32 K C 1.985 178.450 176.600 -0.225 0.000 1.048 32 K CA 1.803 58.040 56.287 -0.083 0.000 0.930 32 K CB -0.259 32.206 32.500 -0.058 0.000 0.716 32 K HN 0.393 nan 8.250 nan 0.000 0.444 33 E N 0.662 120.740 120.200 -0.204 0.000 2.038 33 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 33 E C 2.012 178.436 176.600 -0.294 0.000 1.000 33 E CA 0.980 57.201 56.400 -0.297 0.000 0.803 33 E CB 0.021 29.677 29.700 -0.074 0.000 0.750 33 E HN 0.247 nan 8.360 nan 0.000 0.448 34 E N 0.649 120.699 120.200 -0.250 0.000 2.114 34 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 34 E C 2.187 178.598 176.600 -0.314 0.000 1.008 34 E CA 0.893 57.121 56.400 -0.287 0.000 0.810 34 E CB -0.231 29.210 29.700 -0.431 0.000 0.739 34 E HN 0.281 nan 8.360 nan 0.000 0.456 35 I N 0.971 121.315 120.570 -0.377 0.000 2.099 35 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 35 I C 2.624 178.614 176.117 -0.213 0.000 1.066 35 I CA 1.230 62.360 61.300 -0.283 0.000 1.324 35 I CB -1.261 36.601 38.000 -0.229 0.000 1.037 35 I HN 0.114 nan 8.210 nan 0.000 0.401 36 L N -0.169 120.884 121.223 -0.282 0.000 2.141 36 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 36 L C 2.749 179.526 176.870 -0.155 0.000 1.094 36 L CA 0.887 55.563 54.840 -0.272 0.000 0.763 36 L CB -0.682 41.033 42.059 -0.574 0.000 0.908 36 L HN 0.241 nan 8.230 nan 0.000 0.437 37 R N 1.038 121.439 120.500 -0.164 0.000 2.083 37 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 37 R C 2.206 178.509 176.300 0.006 0.000 1.137 37 R CA 1.763 57.858 56.100 -0.008 0.000 0.951 37 R CB -0.173 30.113 30.300 -0.024 0.000 0.851 37 R HN 0.335 nan 8.270 nan 0.000 0.434 38 I N 0.254 120.803 120.570 -0.034 0.000 2.584 38 I HA -0.158 4.012 4.170 -0.000 0.000 0.255 38 I C 1.734 177.880 176.117 0.048 0.000 1.145 38 I CA 0.134 61.434 61.300 0.000 0.000 1.462 38 I CB 0.034 38.017 38.000 -0.027 0.000 1.102 38 I HN 0.199 nan 8.210 nan 0.000 0.433 39 L N 0.742 121.981 121.223 0.027 0.000 2.622 39 L HA 0.024 4.364 4.340 -0.000 0.000 0.233 39 L C 1.934 178.894 176.870 0.150 0.000 1.156 39 L CA 1.158 56.055 54.840 0.095 0.000 0.866 39 L CB -0.531 41.532 42.059 0.006 0.000 0.980 39 L HN 0.150 nan 8.230 nan 0.000 0.448 40 A N -1.661 121.220 122.820 0.103 0.000 2.074 40 A HA 0.091 4.411 4.320 -0.000 0.000 0.200 40 A C 2.340 179.964 177.584 0.065 0.000 1.335 40 A CA 0.247 52.343 52.037 0.099 0.000 0.922 40 A CB -0.246 18.831 19.000 0.128 0.000 0.972 40 A HN 0.271 nan 8.150 nan 0.000 0.475 41 R N 0.176 120.713 120.500 0.062 0.000 2.083 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 41 R C 1.538 177.856 176.300 0.029 0.000 1.137 41 R CA 1.768 57.893 56.100 0.041 0.000 0.951 41 R CB -0.064 30.259 30.300 0.037 0.000 0.851 41 R HN 0.366 nan 8.270 nan 0.000 0.434 42 E N -0.785 119.448 120.200 0.055 0.000 2.299 42 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 42 E C 0.274 176.817 176.600 -0.096 0.000 0.998 42 E CA 0.920 57.338 56.400 0.030 0.000 0.851 42 E CB 0.546 30.331 29.700 0.141 0.000 0.795 42 E HN 0.575 nan 8.360 nan 0.000 0.492 43 G N 0.741 109.499 108.800 -0.070 0.000 2.963 43 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.262 43 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.262 43 G C -0.090 174.584 174.900 -0.377 0.000 1.043 43 G CA -0.231 44.766 45.100 -0.171 0.000 1.223 43 G HN 0.186 nan 8.290 nan 0.000 0.574 44 F N -0.095 119.855 119.950 0.000 0.000 2.880 44 F HA 0.377 4.904 4.527 -0.000 0.000 0.346 44 F C 1.289 177.068 175.800 -0.036 0.000 1.054 44 F CA 0.247 58.235 58.000 -0.020 0.000 1.151 44 F CB 0.604 39.588 39.000 -0.026 0.000 1.066 44 F HN 0.579 nan 8.300 nan 0.000 0.566 45 I N -2.740 117.915 120.570 0.141 0.000 2.689 45 I HA 0.427 4.597 4.170 -0.000 0.000 0.299 45 I C 0.625 176.802 176.117 0.099 0.000 1.059 45 I CA -0.750 60.613 61.300 0.105 0.000 1.055 45 I CB 2.314 40.386 38.000 0.121 0.000 1.243 45 I HN -0.132 nan 8.210 nan 0.000 0.425 46 K N 3.392 123.859 120.400 0.111 0.000 2.211 46 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 46 K C 0.778 177.439 176.600 0.102 0.000 1.050 46 K CA 0.926 57.268 56.287 0.092 0.000 0.945 46 K CB -0.114 32.447 32.500 0.101 0.000 0.732 46 K HN 0.998 nan 8.250 nan 0.000 0.451 47 G N -0.260 108.666 108.800 0.210 0.000 2.339 47 G HA2 0.191 4.151 3.960 -0.000 0.000 0.275 47 G HA3 0.191 4.151 3.960 -0.000 0.000 0.275 47 G C -2.019 173.183 174.900 0.503 0.000 1.323 47 G CA -0.596 44.658 45.100 0.257 0.000 0.927 47 G HN 0.196 nan 8.290 nan 0.000 0.486 48 Y N -1.183 119.271 120.300 0.256 0.000 2.702 48 Y HA 0.769 5.319 4.550 -0.000 0.000 0.336 48 Y C -1.154 174.885 175.900 0.233 0.000 1.203 48 Y CA -0.387 57.888 58.100 0.291 0.000 1.072 48 Y CB 1.231 39.769 38.460 0.130 0.000 1.327 48 Y HN 1.268 nan 8.280 nan 0.000 0.456 49 E N 0.636 120.955 120.200 0.198 0.000 2.388 49 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 49 E C -1.918 174.777 176.600 0.158 0.000 1.026 49 E CA -1.374 55.048 56.400 0.038 0.000 0.820 49 E CB 1.291 31.007 29.700 0.026 0.000 1.226 49 E HN 0.655 nan 8.360 nan 0.000 0.432 50 R N 0.997 121.571 120.500 0.124 0.000 2.489 50 R HA 0.418 4.758 4.340 -0.000 0.000 0.287 50 R C -0.079 176.286 176.300 0.108 0.000 1.053 50 R CA -0.066 56.111 56.100 0.128 0.000 1.036 50 R CB 0.509 30.871 30.300 0.103 0.000 0.966 50 R HN 0.426 nan 8.270 nan 0.000 0.432 51 V N 0.537 120.523 119.914 0.121 0.000 3.221 51 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 51 V C -0.723 175.430 176.094 0.099 0.000 1.263 51 V CA -0.783 61.574 62.300 0.095 0.000 1.048 51 V CB 2.151 34.020 31.823 0.076 0.000 1.203 51 V HN 0.688 nan 8.190 nan 0.000 0.476 52 D N -0.767 119.669 120.400 0.060 0.000 2.649 52 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 52 D C -1.281 175.011 176.300 -0.013 0.000 1.112 52 D CA -0.202 53.828 54.000 0.051 0.000 0.850 52 D CB 2.045 42.866 40.800 0.036 0.000 1.399 52 D HN 0.249 nan 8.370 nan 0.000 0.503 53 V N 4.082 123.985 119.914 -0.018 0.000 2.320 53 V HA 0.278 4.398 4.120 -0.000 0.000 0.257 53 V C -0.752 175.321 176.094 -0.036 0.000 0.996 53 V CA -0.755 61.465 62.300 -0.134 0.000 0.928 53 V CB 0.609 32.144 31.823 -0.479 0.000 1.169 53 V HN 0.755 nan 8.190 nan 0.000 0.475 54 D N 2.978 123.368 120.400 -0.017 0.000 2.848 54 D HA -0.157 4.482 4.640 -0.000 0.000 0.245 54 D C 1.301 177.619 176.300 0.030 0.000 1.122 54 D CA 1.524 55.526 54.000 0.004 0.000 0.769 54 D CB -1.057 39.742 40.800 -0.002 0.000 1.025 54 D HN 1.197 nan 8.370 nan 0.000 0.423 55 G N 0.236 109.058 108.800 0.037 0.000 2.179 55 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 55 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 55 G C 0.111 175.054 174.900 0.072 0.000 1.010 55 G CA 0.749 45.877 45.100 0.047 0.000 0.736 55 G HN 0.515 nan 8.290 nan 0.000 0.513 56 K N 0.715 121.182 120.400 0.113 0.000 2.521 56 K HA 0.405 4.724 4.320 -0.000 0.000 0.248 56 K C -2.853 173.908 176.600 0.268 0.000 0.978 56 K CA -2.090 54.309 56.287 0.187 0.000 0.947 56 K CB 2.314 34.985 32.500 0.285 0.000 1.165 56 K HN -0.060 nan 8.250 nan 0.000 0.445 57 P HA -0.064 nan 4.420 nan 0.000 0.259 57 P C -1.063 176.312 177.300 0.124 0.000 1.211 57 P CA 0.538 63.715 63.100 0.129 0.000 0.810 57 P CB 0.060 31.794 31.700 0.057 0.000 0.815 58 Y N 2.558 122.872 120.300 0.023 0.000 2.719 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.335 58 Y C 0.501 176.421 175.900 0.034 0.000 1.198 58 Y CA -0.751 57.360 58.100 0.018 0.000 1.274 58 Y CB 1.014 39.477 38.460 0.005 0.000 1.500 58 Y HN 0.040 nan 8.280 nan 0.000 0.616 59 L N 1.934 123.283 121.223 0.210 0.000 2.491 59 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 59 L C -0.875 176.052 176.870 0.094 0.000 0.971 59 L CA -0.786 54.142 54.840 0.147 0.000 0.857 59 L CB 1.455 43.572 42.059 0.095 0.000 1.226 59 L HN 0.363 nan 8.230 nan 0.000 0.408 60 R N 2.742 123.267 120.500 0.042 0.000 2.248 60 R HA 0.285 4.625 4.340 -0.000 0.000 0.337 60 R C -0.753 175.374 176.300 -0.288 0.000 1.085 60 R CA -0.334 55.648 56.100 -0.196 0.000 0.934 60 R CB 1.040 31.136 30.300 -0.340 0.000 1.034 60 R HN 0.261 nan 8.270 nan 0.000 0.465 61 V N 6.538 126.325 119.914 -0.211 0.000 2.353 61 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 61 V C -0.215 175.783 176.094 -0.161 0.000 1.049 61 V CA -0.611 61.635 62.300 -0.090 0.000 0.896 61 V CB 0.099 31.902 31.823 -0.034 0.000 1.025 61 V HN 0.478 nan 8.190 nan 0.000 0.475 62 Y N 5.068 125.420 120.300 0.086 0.000 2.436 62 Y HA 0.412 4.962 4.550 -0.000 0.000 0.343 62 Y C 0.492 176.416 175.900 0.041 0.000 1.008 62 Y CA -0.428 57.714 58.100 0.069 0.000 1.241 62 Y CB 0.416 38.916 38.460 0.068 0.000 1.153 62 Y HN 0.442 nan 8.280 nan 0.000 0.521 63 L N 4.452 125.756 121.223 0.136 0.000 2.395 63 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 63 L C 0.161 176.969 176.870 -0.103 0.000 1.133 63 L CA -0.494 54.322 54.840 -0.040 0.000 0.812 63 L CB 0.983 42.972 42.059 -0.117 0.000 1.125 63 L HN 0.562 nan 8.230 nan 0.000 0.452 64 K N 1.854 122.084 120.400 -0.282 0.000 2.207 64 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 64 K C -1.578 174.769 176.600 -0.422 0.000 0.941 64 K CA -0.466 55.710 56.287 -0.185 0.000 0.825 64 K CB 1.422 33.889 32.500 -0.054 0.000 1.119 64 K HN 0.333 nan 8.250 nan 0.000 0.430 65 Y N -0.273 120.094 120.300 0.112 0.000 2.857 65 Y HA 0.528 5.078 4.550 -0.000 0.000 0.318 65 Y C 0.713 176.669 175.900 0.093 0.000 1.313 65 Y CA -0.839 57.339 58.100 0.131 0.000 1.117 65 Y CB 1.587 40.143 38.460 0.161 0.000 1.344 65 Y HN 0.711 nan 8.280 nan 0.000 0.525 66 G N -0.044 108.929 108.800 0.288 0.000 2.705 66 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 66 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 66 G C -2.738 172.222 174.900 0.101 0.000 1.315 66 G CA -1.670 43.527 45.100 0.161 0.000 1.045 66 G HN 0.332 nan 8.290 nan 0.000 0.517 67 P HA 0.207 nan 4.420 nan 0.000 0.274 67 P C -0.324 176.976 177.300 0.001 0.000 1.237 67 P CA -0.509 62.608 63.100 0.029 0.000 0.793 67 P CB 1.217 32.934 31.700 0.029 0.000 0.977 68 R N 1.483 121.970 120.500 -0.022 0.000 2.590 68 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 68 R C 0.166 176.448 176.300 -0.031 0.000 1.061 68 R CA -0.187 55.884 56.100 -0.049 0.000 1.081 68 R CB 0.360 30.629 30.300 -0.052 0.000 0.984 68 R HN 0.392 nan 8.270 nan 0.000 0.448 69 R N 2.619 123.095 120.500 -0.040 0.000 2.474 69 R HA 0.205 4.545 4.340 -0.000 0.000 0.295 69 R C -0.202 176.086 176.300 -0.020 0.000 0.980 69 R CA -0.646 55.443 56.100 -0.020 0.000 0.934 69 R CB 1.662 31.954 30.300 -0.014 0.000 1.101 69 R HN 0.673 nan 8.270 nan 0.000 0.469 70 Q N 0.325 120.119 119.800 -0.009 0.000 2.318 70 Q HA 0.467 4.807 4.340 -0.000 0.000 0.222 70 Q C 0.516 176.512 176.000 -0.006 0.000 1.003 70 Q CA -0.160 55.638 55.803 -0.008 0.000 0.936 70 Q CB 0.915 29.651 28.738 -0.003 0.000 1.204 70 Q HN 0.809 nan 8.270 nan 0.000 0.524 71 G N 0.678 109.475 108.800 -0.005 0.000 2.796 71 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.571 71 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.571 71 G C -2.552 172.345 174.900 -0.005 0.000 1.370 71 G CA -1.180 43.919 45.100 -0.003 0.000 0.856 71 G HN 0.475 nan 8.290 nan 0.000 0.538 72 P HA 0.331 nan 4.420 nan 0.000 0.260 72 P C 0.085 177.382 177.300 -0.005 0.000 1.172 72 P CA 1.485 64.584 63.100 -0.003 0.000 0.760 72 P CB 0.337 32.038 31.700 0.001 0.000 0.773 73 D N 3.231 123.625 120.400 -0.009 0.000 3.620 73 D HA -0.101 4.539 4.640 -0.000 0.000 0.237 73 D C -1.961 174.325 176.300 -0.023 0.000 1.111 73 D CA -0.180 53.813 54.000 -0.013 0.000 1.070 73 D CB -0.364 40.434 40.800 -0.002 0.000 0.891 73 D HN 0.268 nan 8.370 nan 0.000 0.412 74 P HA -0.018 nan 4.420 nan 0.000 0.252 74 P C -0.307 176.937 177.300 -0.092 0.000 1.635 74 P CA 0.016 63.082 63.100 -0.056 0.000 1.206 74 P CB -0.070 31.593 31.700 -0.061 0.000 1.911 75 R N 3.867 124.324 120.500 -0.071 0.000 2.210 75 R HA 0.286 4.626 4.340 -0.000 0.000 0.338 75 R C -2.034 174.190 176.300 -0.127 0.000 1.062 75 R CA -2.354 53.688 56.100 -0.098 0.000 0.902 75 R CB -0.324 29.978 30.300 0.003 0.000 1.050 75 R HN 0.356 nan 8.270 nan 0.000 0.461 76 P HA -0.039 nan 4.420 nan 0.000 0.265 76 P C 0.064 177.358 177.300 -0.010 0.000 1.193 76 P CA -0.097 62.861 63.100 -0.237 0.000 0.765 76 P CB 0.655 32.038 31.700 -0.528 0.000 0.823 77 E N 2.637 122.885 120.200 0.080 0.000 2.436 77 E HA -0.054 4.296 4.350 -0.000 0.000 0.262 77 E C -0.230 176.528 176.600 0.263 0.000 1.063 77 E CA 0.422 56.913 56.400 0.152 0.000 0.944 77 E CB 0.235 30.021 29.700 0.144 0.000 0.950 77 E HN 0.220 nan 8.360 nan 0.000 0.444 78 Q N 3.315 123.220 119.800 0.176 0.000 2.331 78 Q HA 0.160 4.500 4.340 -0.000 0.000 0.257 78 Q C 0.551 176.678 176.000 0.211 0.000 0.957 78 Q CA -0.297 55.610 55.803 0.172 0.000 0.923 78 Q CB 1.761 30.478 28.738 -0.036 0.000 1.212 78 Q HN 0.541 nan 8.270 nan 0.000 0.443 79 V N 3.056 123.087 119.914 0.195 0.000 2.295 79 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 79 V C 0.969 177.290 176.094 0.378 0.000 1.049 79 V CA 1.419 63.852 62.300 0.222 0.000 1.024 79 V CB 0.004 31.885 31.823 0.096 0.000 0.648 79 V HN 0.586 nan 8.190 nan 0.000 0.447 80 I N -0.183 120.521 120.570 0.224 0.000 2.206 80 I HA 0.202 4.371 4.170 -0.000 0.000 0.292 80 I C 1.235 177.359 176.117 0.011 0.000 1.156 80 I CA 0.074 61.435 61.300 0.102 0.000 1.356 80 I CB -0.117 37.835 38.000 -0.080 0.000 1.494 80 I HN 0.121 nan 8.210 nan 0.000 0.601 81 H N 1.974 121.013 119.070 -0.052 0.000 2.357 81 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 81 H C 0.425 175.574 175.328 -0.297 0.000 1.108 81 H CA 2.024 57.989 56.048 -0.137 0.000 1.273 81 H CB -0.099 29.600 29.762 -0.105 0.000 1.367 81 H HN 0.680 nan 8.280 nan 0.000 0.498 82 H N -1.941 116.814 119.070 -0.525 0.000 3.151 82 H HA 0.370 4.926 4.556 -0.000 0.000 0.333 82 H C -1.766 173.191 175.328 -0.618 0.000 1.093 82 H CA -0.729 54.914 56.048 -0.674 0.000 1.342 82 H CB 0.671 29.783 29.762 -1.083 0.000 1.983 82 H HN 0.148 nan 8.280 nan 0.000 0.503 83 I N 5.542 125.501 120.570 -1.018 0.000 2.534 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.286 83 I C -1.811 173.915 176.117 -0.652 0.000 1.094 83 I CA -0.533 60.312 61.300 -0.758 0.000 1.055 83 I CB 0.871 38.596 38.000 -0.459 0.000 1.225 83 I HN 0.745 nan 8.210 nan 0.000 0.435 84 R N 6.904 127.099 120.500 -0.509 0.000 2.673 84 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 84 R C -1.116 175.132 176.300 -0.087 0.000 0.991 84 R CA -0.824 55.143 56.100 -0.223 0.000 0.896 84 R CB 2.284 32.547 30.300 -0.062 0.000 1.201 84 R HN 0.777 nan 8.270 nan 0.000 0.457 85 R N 3.602 124.068 120.500 -0.057 0.000 2.582 85 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 85 R C 0.455 176.750 176.300 -0.008 0.000 1.078 85 R CA -0.192 55.889 56.100 -0.030 0.000 1.127 85 R CB 0.608 30.889 30.300 -0.032 0.000 1.038 85 R HN 0.562 nan 8.270 nan 0.000 0.500 86 I N 0.583 121.149 120.570 -0.008 0.000 3.570 86 I HA 0.012 4.182 4.170 -0.000 0.000 0.270 86 I C 0.766 176.861 176.117 -0.036 0.000 1.162 86 I CA 0.502 61.797 61.300 -0.008 0.000 1.413 86 I CB -0.853 37.150 38.000 0.005 0.000 1.437 86 I HN 0.496 nan 8.210 nan 0.000 0.457 87 S N 3.552 119.220 115.700 -0.053 0.000 2.700 87 S HA 0.156 4.626 4.470 -0.000 0.000 0.321 87 S C 0.174 174.717 174.600 -0.094 0.000 1.161 87 S CA -0.263 57.875 58.200 -0.103 0.000 1.078 87 S CB -0.655 62.462 63.200 -0.138 0.000 1.302 87 S HN 0.094 nan 8.310 nan 0.000 0.540 88 K N 4.934 125.283 120.400 -0.084 0.000 2.118 88 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 88 K C -1.510 175.040 176.600 -0.082 0.000 1.000 88 K CA -2.244 54.001 56.287 -0.070 0.000 0.929 88 K CB 0.590 33.060 32.500 -0.050 0.000 1.021 88 K HN 0.285 nan 8.250 nan 0.000 0.463 89 P HA -0.184 nan 4.420 nan 0.000 0.223 89 P C 0.929 178.197 177.300 -0.053 0.000 1.144 89 P CA 1.232 64.292 63.100 -0.066 0.000 0.783 89 P CB 0.191 31.857 31.700 -0.056 0.000 0.771 90 G N -0.052 108.720 108.800 -0.048 0.000 2.404 90 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 90 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 90 G C 0.979 175.853 174.900 -0.043 0.000 1.189 90 G CA -0.071 45.006 45.100 -0.038 0.000 0.796 90 G HN 0.241 nan 8.290 nan 0.000 0.532 91 R N 0.917 121.382 120.500 -0.058 0.000 2.312 91 R HA 0.245 4.585 4.340 -0.000 0.000 0.310 91 R C -0.513 175.710 176.300 -0.129 0.000 1.064 91 R CA -0.763 55.294 56.100 -0.071 0.000 0.983 91 R CB 0.382 30.649 30.300 -0.054 0.000 1.139 91 R HN -0.027 nan 8.270 nan 0.000 0.536 92 R N 3.004 123.401 120.500 -0.172 0.000 2.399 92 R HA 0.099 4.438 4.340 -0.000 0.000 0.324 92 R C -0.391 175.595 176.300 -0.523 0.000 1.030 92 R CA -0.194 55.685 56.100 -0.367 0.000 0.984 92 R CB 0.578 30.656 30.300 -0.371 0.000 0.961 92 R HN 0.262 nan 8.270 nan 0.000 0.433 93 V N 6.188 125.821 119.914 -0.468 0.000 2.320 93 V HA 0.160 4.280 4.120 -0.000 0.000 0.265 93 V C -0.479 175.399 176.094 -0.361 0.000 1.048 93 V CA -0.533 61.577 62.300 -0.317 0.000 0.865 93 V CB -0.246 31.488 31.823 -0.148 0.000 1.043 93 V HN 0.453 nan 8.190 nan 0.000 0.474 94 Y N 4.085 124.388 120.300 0.005 0.000 2.335 94 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 94 Y C 0.284 176.189 175.900 0.009 0.000 0.987 94 Y CA -0.997 57.108 58.100 0.007 0.000 1.140 94 Y CB 1.744 40.206 38.460 0.004 0.000 1.173 94 Y HN 0.507 nan 8.280 nan 0.000 0.486 95 V N 0.211 120.218 119.914 0.155 0.000 2.815 95 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 95 V C 0.252 176.394 176.094 0.079 0.000 1.064 95 V CA -0.867 61.487 62.300 0.091 0.000 0.952 95 V CB 1.518 33.376 31.823 0.057 0.000 1.020 95 V HN 0.837 nan 8.190 nan 0.000 0.439 96 G N 0.341 109.173 108.800 0.053 0.000 2.528 96 G HA2 0.447 4.407 3.960 -0.000 0.000 0.289 96 G HA3 0.447 4.407 3.960 -0.000 0.000 0.289 96 G C 0.671 175.590 174.900 0.031 0.000 1.192 96 G CA 0.007 45.130 45.100 0.038 0.000 0.921 96 G HN 1.266 nan 8.290 nan 0.000 0.512 97 V N 0.103 120.032 119.914 0.025 0.000 2.255 97 V HA -0.055 4.065 4.120 -0.000 0.000 0.247 97 V C 1.893 177.998 176.094 0.017 0.000 1.051 97 V CA 1.873 64.186 62.300 0.021 0.000 1.018 97 V CB -0.411 31.422 31.823 0.016 0.000 0.641 97 V HN 0.618 nan 8.190 nan 0.000 0.445 98 K N 0.210 120.619 120.400 0.014 0.000 3.226 98 K HA 0.185 4.505 4.320 -0.000 0.000 0.268 98 K C 0.493 177.100 176.600 0.012 0.000 1.217 98 K CA 0.198 56.492 56.287 0.011 0.000 1.242 98 K CB -0.083 32.422 32.500 0.008 0.000 1.389 98 K HN 0.655 nan 8.250 nan 0.000 0.406 99 E N -0.177 120.032 120.200 0.015 0.000 2.617 99 E HA 0.122 4.472 4.350 -0.000 0.000 0.208 99 E C -0.106 176.503 176.600 0.015 0.000 0.888 99 E CA -0.153 56.256 56.400 0.015 0.000 1.485 99 E CB 0.568 30.281 29.700 0.022 0.000 1.482 99 E HN 0.206 nan 8.360 nan 0.000 0.813 100 I N 4.731 125.312 120.570 0.018 0.000 2.821 100 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 100 I C -2.083 174.040 176.117 0.010 0.000 1.210 100 I CA -1.136 60.175 61.300 0.018 0.000 1.430 100 I CB -0.300 37.713 38.000 0.021 0.000 1.356 100 I HN -0.165 nan 8.210 nan 0.000 0.563 101 P HA 0.202 nan 4.420 nan 0.000 0.272 101 P C -1.006 176.288 177.300 -0.010 0.000 1.230 101 P CA -0.415 62.682 63.100 -0.004 0.000 0.788 101 P CB 0.529 32.228 31.700 -0.002 0.000 0.949 102 R N 0.759 121.242 120.500 -0.028 0.000 2.332 102 R HA 0.323 4.663 4.340 -0.000 0.000 0.306 102 R C -0.925 175.332 176.300 -0.073 0.000 1.117 102 R CA -0.587 55.491 56.100 -0.037 0.000 1.108 102 R CB 0.064 30.342 30.300 -0.037 0.000 1.126 102 R HN 0.157 nan 8.270 nan 0.000 0.548 103 V N 3.653 123.527 119.914 -0.067 0.000 2.452 103 V HA -0.073 4.047 4.120 -0.000 0.000 0.286 103 V C 1.260 177.216 176.094 -0.230 0.000 0.995 103 V CA 0.206 62.421 62.300 -0.141 0.000 1.116 103 V CB -0.313 31.486 31.823 -0.040 0.000 0.954 103 V HN 0.839 nan 8.190 nan 0.000 0.473 104 R N 4.502 124.770 120.500 -0.385 0.000 3.158 104 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 104 R C 0.515 176.699 176.300 -0.194 0.000 0.900 104 R CA 0.351 56.217 56.100 -0.391 0.000 0.618 104 R CB -0.884 29.052 30.300 -0.607 0.000 1.061 104 R HN 0.770 nan 8.270 nan 0.000 0.471 105 R N -1.392 119.025 120.500 -0.138 0.000 3.322 105 R HA -0.240 4.100 4.340 -0.000 0.000 0.253 105 R C 1.149 177.417 176.300 -0.053 0.000 0.987 105 R CA 1.551 57.602 56.100 -0.081 0.000 0.666 105 R CB -2.188 28.068 30.300 -0.073 0.000 1.072 105 R HN 1.093 nan 8.270 nan 0.000 0.447 106 G N -0.913 107.861 108.800 -0.043 0.000 2.383 106 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.229 106 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.229 106 G C 1.038 175.946 174.900 0.013 0.000 1.089 106 G CA 0.217 45.311 45.100 -0.010 0.000 0.640 106 G HN 0.336 nan 8.290 nan 0.000 0.510 107 L N 1.454 122.678 121.223 0.001 0.000 2.263 107 L HA 0.162 4.502 4.340 -0.000 0.000 0.216 107 L C 2.013 178.960 176.870 0.129 0.000 1.111 107 L CA 1.307 56.174 54.840 0.044 0.000 0.773 107 L CB -0.722 41.350 42.059 0.022 0.000 0.906 107 L HN 0.570 nan 8.230 nan 0.000 0.439 108 G N -0.976 107.883 108.800 0.099 0.000 2.820 108 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 108 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 108 G C -1.264 173.732 174.900 0.159 0.000 1.323 108 G CA -0.424 44.798 45.100 0.203 0.000 1.055 108 G HN -0.030 nan 8.290 nan 0.000 0.520 109 I N -1.129 119.548 120.570 0.179 0.000 2.769 109 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 109 I C -0.857 175.312 176.117 0.087 0.000 1.128 109 I CA -1.371 60.005 61.300 0.126 0.000 1.031 109 I CB 2.249 40.348 38.000 0.165 0.000 1.235 109 I HN 0.622 nan 8.210 nan 0.000 0.423 110 A N 8.438 131.293 122.820 0.058 0.000 2.511 110 A HA 0.545 4.864 4.320 -0.000 0.000 0.340 110 A C -0.391 177.211 177.584 0.030 0.000 1.396 110 A CA -0.541 51.522 52.037 0.043 0.000 0.887 110 A CB -0.198 18.824 19.000 0.037 0.000 1.145 110 A HN 0.628 nan 8.150 nan 0.000 0.497 111 I N 3.644 124.223 120.570 0.014 0.000 2.578 111 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 111 I C -0.130 175.998 176.117 0.018 0.000 1.126 111 I CA 0.343 61.642 61.300 -0.002 0.000 1.380 111 I CB -0.169 37.809 38.000 -0.036 0.000 1.408 111 I HN 0.634 nan 8.210 nan 0.000 0.532 112 L N 3.540 124.780 121.223 0.028 0.000 2.376 112 L HA 0.642 4.982 4.340 -0.000 0.000 0.258 112 L C -0.208 176.713 176.870 0.085 0.000 1.013 112 L CA -0.647 54.233 54.840 0.066 0.000 0.822 112 L CB 1.993 44.088 42.059 0.060 0.000 1.388 112 L HN 0.306 nan 8.230 nan 0.000 0.413 113 S N 0.902 116.696 115.700 0.156 0.000 2.464 113 S HA 0.483 4.953 4.470 -0.000 0.000 0.313 113 S C 0.355 175.038 174.600 0.139 0.000 1.078 113 S CA 0.060 58.376 58.200 0.193 0.000 1.096 113 S CB -0.700 62.713 63.200 0.356 0.000 1.032 113 S HN 1.089 nan 8.310 nan 0.000 0.498 114 T N 2.094 116.704 114.554 0.093 0.000 2.701 114 T HA 0.173 4.523 4.350 -0.000 0.000 0.303 114 T C 1.441 176.184 174.700 0.071 0.000 1.030 114 T CA 0.006 62.149 62.100 0.073 0.000 1.010 114 T CB 0.529 69.426 68.868 0.048 0.000 1.007 114 T HN 0.713 nan 8.240 nan 0.000 0.532 115 S N -0.857 114.874 115.700 0.050 0.000 2.603 115 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 115 S C 1.117 175.736 174.600 0.032 0.000 0.967 115 S CA -0.176 58.046 58.200 0.037 0.000 0.920 115 S CB -0.201 63.010 63.200 0.018 0.000 0.773 115 S HN 0.645 nan 8.310 nan 0.000 0.529 116 K N 0.616 121.036 120.400 0.034 0.000 2.564 116 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 116 K C 0.553 177.171 176.600 0.030 0.000 1.086 116 K CA 0.437 56.741 56.287 0.028 0.000 1.062 116 K CB 0.780 33.292 32.500 0.021 0.000 0.849 116 K HN 0.511 nan 8.250 nan 0.000 0.529 117 G N -0.235 108.589 108.800 0.040 0.000 2.288 117 G HA2 0.001 3.960 3.960 -0.000 0.000 0.227 117 G HA3 0.001 3.960 3.960 -0.000 0.000 0.227 117 G C -1.773 173.148 174.900 0.034 0.000 1.339 117 G CA -0.424 44.697 45.100 0.034 0.000 1.057 117 G HN -0.100 nan 8.290 nan 0.000 0.470 118 V N 1.068 120.983 119.914 0.001 0.000 2.577 118 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 118 V C 0.005 176.088 176.094 -0.019 0.000 1.042 118 V CA -0.457 61.830 62.300 -0.022 0.000 0.872 118 V CB 1.203 32.959 31.823 -0.112 0.000 0.998 118 V HN 0.746 nan 8.190 nan 0.000 0.423 119 L N 2.705 123.927 121.223 -0.002 0.000 2.303 119 L HA 0.722 5.062 4.340 -0.000 0.000 0.256 119 L C 0.634 177.510 176.870 0.009 0.000 1.034 119 L CA -0.702 54.141 54.840 0.005 0.000 0.832 119 L CB 2.803 44.871 42.059 0.015 0.000 1.403 119 L HN 0.783 nan 8.230 nan 0.000 0.419 120 T N -3.869 110.695 114.554 0.017 0.000 2.770 120 T HA 0.061 4.411 4.350 -0.000 0.000 0.281 120 T C 0.842 175.560 174.700 0.029 0.000 0.981 120 T CA -0.113 62.004 62.100 0.028 0.000 0.955 120 T CB 0.677 69.568 68.868 0.040 0.000 1.060 120 T HN 0.745 nan 8.240 nan 0.000 0.531 121 D N 0.564 120.985 120.400 0.035 0.000 2.190 121 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 121 D C 1.822 178.137 176.300 0.024 0.000 0.992 121 D CA 1.364 55.382 54.000 0.030 0.000 0.854 121 D CB -0.239 40.580 40.800 0.031 0.000 0.936 121 D HN 0.695 nan 8.370 nan 0.000 0.462 122 R N 0.212 120.727 120.500 0.025 0.000 2.105 122 R HA 0.144 4.484 4.340 -0.000 0.000 0.214 122 R C 2.497 178.808 176.300 0.018 0.000 1.091 122 R CA 0.521 56.633 56.100 0.020 0.000 1.007 122 R CB -0.113 30.199 30.300 0.020 0.000 0.912 122 R HN 0.210 nan 8.270 nan 0.000 0.450 123 E N 1.345 121.557 120.200 0.020 0.000 2.085 123 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 123 E C 2.051 178.661 176.600 0.017 0.000 0.994 123 E CA 1.395 57.806 56.400 0.018 0.000 0.801 123 E CB -0.128 29.582 29.700 0.018 0.000 0.743 123 E HN 0.355 nan 8.360 nan 0.000 0.453 124 A N 1.343 124.175 122.820 0.020 0.000 1.933 124 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 124 A C 2.089 179.685 177.584 0.019 0.000 1.175 124 A CA 1.346 53.396 52.037 0.022 0.000 0.628 124 A CB -0.390 18.626 19.000 0.027 0.000 0.814 124 A HN 0.069 nan 8.150 nan 0.000 0.444 125 R N -0.197 120.313 120.500 0.017 0.000 2.073 125 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 125 R C 2.297 178.604 176.300 0.012 0.000 1.120 125 R CA 1.693 57.802 56.100 0.014 0.000 0.967 125 R CB -0.250 30.058 30.300 0.012 0.000 0.862 125 R HN 0.565 nan 8.270 nan 0.000 0.436 126 K N 0.327 120.734 120.400 0.012 0.000 2.009 126 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 126 K C 1.903 178.509 176.600 0.010 0.000 1.049 126 K CA 1.205 57.498 56.287 0.010 0.000 0.929 126 K CB -0.032 32.474 32.500 0.010 0.000 0.714 126 K HN 0.148 nan 8.250 nan 0.000 0.440 127 L N 0.467 121.697 121.223 0.012 0.000 2.362 127 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 127 L C 1.056 177.933 176.870 0.011 0.000 1.134 127 L CA 1.801 56.648 54.840 0.011 0.000 0.807 127 L CB -1.392 40.675 42.059 0.013 0.000 0.927 127 L HN 0.691 nan 8.230 nan 0.000 0.447 128 G N 0.733 109.540 108.800 0.012 0.000 2.368 128 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.290 128 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.290 128 G C -0.017 174.890 174.900 0.013 0.000 1.098 128 G CA 0.347 45.454 45.100 0.011 0.000 1.073 128 G HN 0.387 nan 8.290 nan 0.000 0.511 129 V N -2.707 117.217 119.914 0.017 0.000 3.206 129 V HA 1.062 5.182 4.120 -0.000 0.000 0.305 129 V C 0.535 176.645 176.094 0.027 0.000 1.257 129 V CA -0.296 62.015 62.300 0.020 0.000 1.057 129 V CB 1.653 33.488 31.823 0.021 0.000 1.075 129 V HN 1.583 nan 8.190 nan 0.000 0.443 130 G N -1.484 107.335 108.800 0.032 0.000 2.685 130 G HA2 0.979 4.939 3.960 -0.000 0.000 0.298 130 G HA3 0.979 4.939 3.960 -0.000 0.000 0.298 130 G C -0.328 174.610 174.900 0.062 0.000 1.277 130 G CA -0.421 44.706 45.100 0.045 0.000 0.986 130 G HN 1.808 nan 8.290 nan 0.000 0.487 131 G N -1.401 107.453 108.800 0.090 0.000 2.428 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.304 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.304 131 G C -1.369 173.634 174.900 0.172 0.000 1.303 131 G CA -0.658 44.521 45.100 0.131 0.000 0.825 131 G HN 0.695 nan 8.290 nan 0.000 0.484 132 E N 0.092 120.413 120.200 0.203 0.000 2.265 132 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 132 E C 0.007 176.645 176.600 0.064 0.000 1.067 132 E CA -0.454 56.017 56.400 0.118 0.000 0.900 132 E CB 0.634 30.388 29.700 0.090 0.000 1.017 132 E HN 0.415 nan 8.360 nan 0.000 0.431 133 L N 7.552 128.785 121.223 0.016 0.000 2.505 133 L HA -0.025 4.315 4.340 -0.000 0.000 0.279 133 L C 0.927 177.807 176.870 0.017 0.000 1.211 133 L CA -0.569 54.284 54.840 0.021 0.000 1.059 133 L CB 0.066 42.129 42.059 0.008 0.000 1.340 133 L HN 0.823 nan 8.230 nan 0.000 0.447 134 I N 3.075 123.680 120.570 0.059 0.000 2.099 134 I HA -0.211 3.959 4.170 -0.000 0.000 0.239 134 I C 1.110 177.247 176.117 0.032 0.000 1.066 134 I CA 1.144 62.491 61.300 0.078 0.000 1.324 134 I CB -1.106 36.991 38.000 0.162 0.000 1.037 134 I HN 0.774 nan 8.210 nan 0.000 0.401 135 C N -0.869 118.444 119.300 0.021 0.000 3.216 135 C HA 0.629 5.089 4.460 -0.000 0.000 0.346 135 C C -1.087 173.908 174.990 0.008 0.000 1.384 135 C CA -1.110 57.908 59.018 0.000 0.000 1.208 135 C CB 1.277 28.997 27.740 -0.035 0.000 1.483 135 C HN 0.476 nan 8.230 nan 0.000 0.453 136 E N 0.534 120.747 120.200 0.022 0.000 2.263 136 E HA 0.868 5.218 4.350 -0.000 0.000 0.264 136 E C -1.149 175.468 176.600 0.029 0.000 0.923 136 E CA -0.875 55.572 56.400 0.079 0.000 0.802 136 E CB 1.607 31.416 29.700 0.183 0.000 1.228 136 E HN 0.928 nan 8.360 nan 0.000 0.417 137 V N 2.097 122.054 119.914 0.072 0.000 2.733 137 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 137 V C -1.105 175.038 176.094 0.083 0.000 1.084 137 V CA -0.597 61.602 62.300 -0.170 0.000 0.905 137 V CB 1.045 32.554 31.823 -0.523 0.000 1.010 137 V HN 0.831 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.199 121.300 -0.169 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.382 57.345 0.061 0.000 1.226 138 W CB 0.000 29.511 29.460 0.085 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535