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 2wrq_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.432 123.646 121.223 -0.015 0.000 0.606 2 L HA -0.249 4.091 4.340 -0.000 0.000 0.356 2 L C 0.528 177.387 176.870 -0.019 0.000 1.005 2 L CA 1.555 56.383 54.840 -0.020 0.000 1.222 2 L CB -0.130 41.913 42.059 -0.027 0.000 0.015 2 L HN 0.845 nan 8.230 nan 0.000 0.100 3 T N -2.189 112.353 114.554 -0.020 0.000 3.232 3 T HA 0.116 4.466 4.350 -0.000 0.000 0.259 3 T C 0.215 174.904 174.700 -0.018 0.000 0.987 3 T CA 0.395 62.485 62.100 -0.016 0.000 1.096 3 T CB 0.301 69.160 68.868 -0.015 0.000 1.131 3 T HN 0.623 nan 8.240 nan 0.000 0.445 4 D N 2.944 123.330 120.400 -0.025 0.000 2.477 4 D HA 0.400 5.040 4.640 -0.000 0.000 0.239 4 D C -2.050 174.225 176.300 -0.040 0.000 1.102 4 D CA -2.379 51.605 54.000 -0.027 0.000 0.901 4 D CB 1.722 42.503 40.800 -0.032 0.000 1.026 4 D HN -0.043 nan 8.370 nan 0.000 0.515 5 P HA -0.172 nan 4.420 nan 0.000 0.214 5 P C 1.529 178.780 177.300 -0.082 0.000 1.169 5 P CA 0.774 63.838 63.100 -0.060 0.000 0.908 5 P CB 0.423 32.095 31.700 -0.047 0.000 0.791 6 I N 0.234 120.759 120.570 -0.075 0.000 2.032 6 I HA -0.281 3.889 4.170 -0.000 0.000 0.231 6 I C 2.410 178.459 176.117 -0.112 0.000 1.035 6 I CA 2.108 63.342 61.300 -0.111 0.000 1.312 6 I CB -1.755 36.198 38.000 -0.078 0.000 1.041 6 I HN -0.129 nan 8.210 nan 0.000 0.390 7 A N -0.456 122.310 122.820 -0.090 0.000 2.148 7 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 7 A C 1.969 179.497 177.584 -0.094 0.000 1.161 7 A CA 2.388 54.368 52.037 -0.095 0.000 0.662 7 A CB -1.123 17.831 19.000 -0.076 0.000 0.799 7 A HN 0.639 nan 8.150 nan 0.000 0.466 8 D N -1.378 118.970 120.400 -0.086 0.000 2.120 8 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 8 D C 1.929 178.173 176.300 -0.094 0.000 0.972 8 D CA 1.392 55.344 54.000 -0.080 0.000 0.837 8 D CB -0.225 40.533 40.800 -0.070 0.000 0.989 8 D HN 0.410 nan 8.370 nan 0.000 0.469 9 M N 0.019 119.551 119.600 -0.113 0.000 2.066 9 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 9 M C 2.113 178.331 176.300 -0.136 0.000 1.074 9 M CA 1.362 56.584 55.300 -0.131 0.000 1.114 9 M CB -0.282 32.218 32.600 -0.166 0.000 1.306 9 M HN 0.142 nan 8.290 nan 0.000 0.411 10 L N -0.296 120.836 121.223 -0.152 0.000 2.103 10 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 10 L C 2.241 179.022 176.870 -0.148 0.000 1.080 10 L CA 2.021 56.762 54.840 -0.164 0.000 0.764 10 L CB -1.101 40.855 42.059 -0.171 0.000 0.890 10 L HN 0.464 nan 8.230 nan 0.000 0.435 11 T N -1.617 112.862 114.554 -0.125 0.000 2.937 11 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 11 T C 1.919 176.563 174.700 -0.094 0.000 1.051 11 T CA 0.395 62.429 62.100 -0.110 0.000 1.141 11 T CB -0.073 68.739 68.868 -0.093 0.000 0.879 11 T HN 0.252 nan 8.240 nan 0.000 0.459 12 R N 0.683 121.131 120.500 -0.086 0.000 2.170 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.242 12 R C 1.954 178.210 176.300 -0.073 0.000 1.145 12 R CA 0.895 56.954 56.100 -0.068 0.000 0.984 12 R CB -0.458 29.806 30.300 -0.060 0.000 0.869 12 R HN 0.372 nan 8.270 nan 0.000 0.455 13 I N 0.305 120.818 120.570 -0.094 0.000 2.201 13 I HA -0.176 3.994 4.170 -0.000 0.000 0.233 13 I C 2.463 178.521 176.117 -0.099 0.000 1.067 13 I CA 0.927 62.168 61.300 -0.098 0.000 1.354 13 I CB -1.260 36.667 38.000 -0.121 0.000 1.108 13 I HN 0.092 nan 8.210 nan 0.000 0.411 14 R N 0.940 121.369 120.500 -0.117 0.000 2.189 14 R HA -0.264 4.076 4.340 -0.000 0.000 0.252 14 R C 2.070 178.310 176.300 -0.101 0.000 1.134 14 R CA 2.228 58.257 56.100 -0.118 0.000 0.954 14 R CB -0.358 29.863 30.300 -0.130 0.000 0.890 14 R HN 0.520 nan 8.270 nan 0.000 0.443 15 N N 0.050 118.697 118.700 -0.088 0.000 2.025 15 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 15 N C 1.800 177.266 175.510 -0.074 0.000 1.044 15 N CA 1.535 54.539 53.050 -0.076 0.000 0.851 15 N CB -0.571 37.879 38.487 -0.061 0.000 1.036 15 N HN 0.275 nan 8.380 nan 0.000 0.422 16 A N 1.193 123.978 122.820 -0.058 0.000 1.915 16 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 16 A C 2.523 180.094 177.584 -0.023 0.000 1.198 16 A CA 3.118 55.136 52.037 -0.032 0.000 0.647 16 A CB -1.503 17.483 19.000 -0.024 0.000 0.825 16 A HN 0.615 nan 8.150 nan 0.000 0.456 17 T N -2.654 111.866 114.554 -0.057 0.000 2.674 17 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 17 T C 1.942 176.510 174.700 -0.221 0.000 1.039 17 T CA 1.545 63.607 62.100 -0.064 0.000 1.150 17 T CB -0.380 68.419 68.868 -0.114 0.000 0.864 17 T HN 0.318 nan 8.240 nan 0.000 0.427 18 R N 1.554 121.905 120.500 -0.248 0.000 2.140 18 R HA -0.073 4.267 4.340 -0.000 0.000 0.250 18 R C 1.717 177.679 176.300 -0.563 0.000 1.150 18 R CA 1.558 57.443 56.100 -0.358 0.000 0.966 18 R CB -1.203 28.985 30.300 -0.186 0.000 0.869 18 R HN 0.648 nan 8.270 nan 0.000 0.445 19 V N -2.229 117.487 119.914 -0.330 0.000 2.615 19 V HA 0.249 4.369 4.120 -0.000 0.000 0.308 19 V C -0.690 175.351 176.094 -0.088 0.000 1.257 19 V CA -1.123 61.048 62.300 -0.215 0.000 1.454 19 V CB -1.059 30.719 31.823 -0.076 0.000 1.537 19 V HN 0.255 nan 8.190 nan 0.000 0.566 20 Y N 0.269 120.652 120.300 0.137 0.000 3.093 20 Y HA -0.250 4.300 4.550 -0.000 0.000 0.232 20 Y C 1.136 177.087 175.900 0.086 0.000 0.963 20 Y CA 1.070 59.284 58.100 0.191 0.000 0.735 20 Y CB -0.935 37.415 38.460 -0.183 0.000 1.008 20 Y HN 0.706 nan 8.280 nan 0.000 0.396 21 K N 1.750 122.315 120.400 0.274 0.000 2.234 21 K HA 0.090 4.410 4.320 -0.000 0.000 0.282 21 K C 1.265 178.007 176.600 0.236 0.000 1.039 21 K CA -0.336 56.056 56.287 0.174 0.000 0.928 21 K CB 0.981 33.540 32.500 0.098 0.000 1.039 21 K HN 0.414 nan 8.250 nan 0.000 0.470 22 E N 2.453 122.744 120.200 0.150 0.000 2.132 22 E HA -0.269 4.081 4.350 -0.000 0.000 0.218 22 E C -0.376 176.358 176.600 0.223 0.000 1.058 22 E CA 2.087 58.589 56.400 0.171 0.000 0.882 22 E CB 0.035 29.808 29.700 0.121 0.000 0.774 22 E HN 0.544 nan 8.360 nan 0.000 0.467 23 S N -2.538 113.241 115.700 0.132 0.000 2.556 23 S HA 0.417 4.887 4.470 -0.000 0.000 0.280 23 S C -0.662 173.925 174.600 -0.022 0.000 1.141 23 S CA -0.261 57.960 58.200 0.036 0.000 0.883 23 S CB 1.341 64.490 63.200 -0.086 0.000 1.103 23 S HN 0.175 nan 8.310 nan 0.000 0.453 24 T N 1.981 116.505 114.554 -0.051 0.000 2.919 24 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 24 T C -0.704 173.952 174.700 -0.073 0.000 1.020 24 T CA -0.203 61.870 62.100 -0.046 0.000 0.994 24 T CB 1.104 69.954 68.868 -0.029 0.000 1.180 24 T HN 0.785 nan 8.240 nan 0.000 0.566 25 D N -0.449 119.932 120.400 -0.032 0.000 2.602 25 D HA 0.744 5.384 4.640 -0.000 0.000 0.228 25 D C -0.787 175.550 176.300 0.061 0.000 1.202 25 D CA -0.183 53.825 54.000 0.013 0.000 1.084 25 D CB 0.691 41.511 40.800 0.033 0.000 1.204 25 D HN 0.492 nan 8.370 nan 0.000 0.629 26 V N -0.583 119.459 119.914 0.213 0.000 2.540 26 V HA 0.172 4.292 4.120 -0.000 0.000 0.268 26 V C -2.969 173.052 176.094 -0.122 0.000 1.799 26 V CA -1.228 61.113 62.300 0.069 0.000 0.802 26 V CB 1.255 33.043 31.823 -0.058 0.000 1.348 26 V HN 0.258 nan 8.190 nan 0.000 0.417 27 P HA 0.441 nan 4.420 nan 0.000 0.269 27 P C -0.878 176.164 177.300 -0.429 0.000 1.211 27 P CA 0.711 63.299 63.100 -0.854 0.000 0.781 27 P CB 0.507 31.897 31.700 -0.517 0.000 0.877 28 A N 1.191 123.802 122.820 -0.348 0.000 2.330 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.327 28 A C -0.448 177.063 177.584 -0.121 0.000 1.155 28 A CA -0.275 51.660 52.037 -0.170 0.000 0.803 28 A CB 0.873 19.827 19.000 -0.077 0.000 1.208 28 A HN 0.401 nan 8.150 nan 0.000 0.477 29 S N 1.353 116.994 115.700 -0.098 0.000 2.572 29 S HA 0.359 4.829 4.470 -0.000 0.000 0.274 29 S C 0.892 175.477 174.600 -0.025 0.000 1.150 29 S CA -0.588 57.583 58.200 -0.049 0.000 0.944 29 S CB 1.279 64.455 63.200 -0.040 0.000 1.071 29 S HN 0.843 nan 8.310 nan 0.000 0.479 30 R N 2.196 122.711 120.500 0.025 0.000 2.133 30 R HA -0.173 4.167 4.340 -0.000 0.000 0.245 30 R C 1.784 178.136 176.300 0.086 0.000 1.137 30 R CA 2.520 58.652 56.100 0.053 0.000 0.947 30 R CB -0.613 29.727 30.300 0.067 0.000 0.865 30 R HN 0.743 nan 8.270 nan 0.000 0.437 31 F N 1.516 121.444 119.950 -0.038 0.000 2.234 31 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 31 F C 2.023 177.783 175.800 -0.066 0.000 1.087 31 F CA 1.424 59.397 58.000 -0.044 0.000 1.340 31 F CB -0.278 38.695 39.000 -0.045 0.000 1.031 31 F HN -0.072 nan 8.300 nan 0.000 0.500 32 K N 0.494 120.698 120.400 -0.327 0.000 2.032 32 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 32 K C 2.096 178.454 176.600 -0.405 0.000 1.048 32 K CA 1.937 57.937 56.287 -0.478 0.000 0.927 32 K CB -0.228 32.098 32.500 -0.290 0.000 0.712 32 K HN 0.384 nan 8.250 nan 0.000 0.441 33 E N 0.279 120.318 120.200 -0.267 0.000 2.035 33 E HA -0.261 4.089 4.350 -0.000 0.000 0.204 33 E C 1.825 178.273 176.600 -0.253 0.000 1.025 33 E CA 1.695 57.925 56.400 -0.283 0.000 0.835 33 E CB -0.093 29.560 29.700 -0.078 0.000 0.764 33 E HN 0.282 nan 8.360 nan 0.000 0.457 34 E N 0.702 120.823 120.200 -0.133 0.000 2.181 34 E HA -0.277 4.073 4.350 -0.000 0.000 0.225 34 E C 2.129 178.649 176.600 -0.134 0.000 1.073 34 E CA 1.286 57.646 56.400 -0.067 0.000 0.916 34 E CB -0.786 28.922 29.700 0.014 0.000 0.793 34 E HN 0.310 nan 8.360 nan 0.000 0.472 35 I N 1.124 121.531 120.570 -0.272 0.000 2.064 35 I HA -0.330 3.840 4.170 -0.000 0.000 0.234 35 I C 2.785 178.782 176.117 -0.200 0.000 1.019 35 I CA 1.456 62.598 61.300 -0.262 0.000 1.301 35 I CB -1.528 36.251 38.000 -0.368 0.000 1.017 35 I HN 0.116 nan 8.210 nan 0.000 0.392 36 L N 0.003 121.054 121.223 -0.286 0.000 1.991 36 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 36 L C 2.677 179.489 176.870 -0.097 0.000 1.079 36 L CA 1.882 56.545 54.840 -0.295 0.000 0.778 36 L CB -0.881 40.764 42.059 -0.691 0.000 0.893 36 L HN 0.328 nan 8.230 nan 0.000 0.437 37 R N 0.467 120.938 120.500 -0.049 0.000 2.388 37 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 37 R C 1.704 178.075 176.300 0.118 0.000 1.156 37 R CA 1.184 57.394 56.100 0.183 0.000 1.036 37 R CB -0.191 30.208 30.300 0.165 0.000 0.847 37 R HN 0.522 nan 8.270 nan 0.000 0.483 38 I N -0.942 119.662 120.570 0.057 0.000 3.883 38 I HA -0.117 4.053 4.170 -0.000 0.000 0.305 38 I C 1.576 177.758 176.117 0.109 0.000 1.247 38 I CA -0.259 61.081 61.300 0.068 0.000 1.350 38 I CB -0.030 37.987 38.000 0.028 0.000 1.194 38 I HN 0.020 nan 8.210 nan 0.000 0.441 39 L N 1.525 122.800 121.223 0.087 0.000 1.925 39 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 39 L C 2.959 179.981 176.870 0.253 0.000 1.082 39 L CA 2.559 57.502 54.840 0.173 0.000 0.764 39 L CB -1.787 40.314 42.059 0.070 0.000 0.887 39 L HN 0.219 nan 8.230 nan 0.000 0.432 40 A N -0.268 122.672 122.820 0.199 0.000 1.927 40 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 40 A C 2.498 180.168 177.584 0.144 0.000 1.185 40 A CA 2.217 54.361 52.037 0.178 0.000 0.639 40 A CB -0.723 18.393 19.000 0.193 0.000 0.820 40 A HN 0.458 nan 8.150 nan 0.000 0.451 41 R N -0.198 120.389 120.500 0.145 0.000 2.097 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 41 R C 0.859 177.222 176.300 0.105 0.000 1.135 41 R CA 1.836 58.004 56.100 0.112 0.000 0.934 41 R CB -0.299 30.066 30.300 0.108 0.000 0.846 41 R HN 0.443 nan 8.270 nan 0.000 0.431 42 E N 0.056 120.346 120.200 0.151 0.000 2.365 42 E HA 0.065 4.415 4.350 -0.000 0.000 0.188 42 E C 0.102 176.750 176.600 0.080 0.000 1.102 42 E CA 0.675 57.167 56.400 0.154 0.000 0.927 42 E CB 0.046 29.906 29.700 0.267 0.000 1.073 42 E HN 0.619 nan 8.360 nan 0.000 0.467 43 G N 1.106 109.943 108.800 0.062 0.000 2.342 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 43 G C 0.073 174.879 174.900 -0.156 0.000 0.922 43 G CA 0.066 45.150 45.100 -0.028 0.000 1.342 43 G HN 0.337 nan 8.290 nan 0.000 0.430 44 F N -0.158 119.819 119.950 0.044 0.000 2.876 44 F HA 0.366 4.893 4.527 -0.000 0.000 0.344 44 F C 1.435 177.240 175.800 0.009 0.000 1.029 44 F CA 0.500 58.519 58.000 0.032 0.000 1.154 44 F CB 0.418 39.434 39.000 0.027 0.000 1.040 44 F HN 0.452 nan 8.300 nan 0.000 0.576 45 I N -2.985 117.699 120.570 0.188 0.000 3.466 45 I HA 0.381 4.551 4.170 -0.000 0.000 0.311 45 I C 0.446 176.639 176.117 0.127 0.000 1.155 45 I CA -1.007 60.372 61.300 0.132 0.000 0.959 45 I CB 1.716 39.800 38.000 0.140 0.000 1.332 45 I HN -0.351 nan 8.210 nan 0.000 0.483 46 K N 0.456 120.947 120.400 0.153 0.000 2.334 46 K HA 0.486 4.806 4.320 -0.000 0.000 0.195 46 K C 0.529 177.225 176.600 0.160 0.000 1.045 46 K CA 0.538 56.909 56.287 0.140 0.000 1.004 46 K CB 0.652 33.241 32.500 0.148 0.000 0.837 46 K HN 0.923 nan 8.250 nan 0.000 0.510 47 G N 0.169 109.118 108.800 0.247 0.000 2.340 47 G HA2 0.083 4.043 3.960 -0.000 0.000 0.282 47 G HA3 0.083 4.043 3.960 -0.000 0.000 0.282 47 G C -1.850 173.320 174.900 0.450 0.000 1.312 47 G CA -0.670 44.595 45.100 0.275 0.000 0.942 47 G HN 0.158 nan 8.290 nan 0.000 0.495 48 Y N -1.703 118.731 120.300 0.224 0.000 2.840 48 Y HA 0.854 5.404 4.550 -0.000 0.000 0.324 48 Y C -0.918 175.105 175.900 0.206 0.000 1.378 48 Y CA -0.462 57.758 58.100 0.202 0.000 1.077 48 Y CB 1.390 39.884 38.460 0.057 0.000 1.361 48 Y HN 1.098 nan 8.280 nan 0.000 0.459 49 E N 0.688 121.051 120.200 0.272 0.000 2.506 49 E HA 0.250 4.600 4.350 -0.000 0.000 0.308 49 E C -1.583 175.136 176.600 0.197 0.000 0.931 49 E CA -1.028 55.450 56.400 0.129 0.000 0.800 49 E CB 1.573 31.358 29.700 0.142 0.000 1.292 49 E HN 0.870 nan 8.360 nan 0.000 0.401 50 R N 2.544 123.151 120.500 0.179 0.000 2.523 50 R HA 0.133 4.473 4.340 -0.000 0.000 0.281 50 R C -0.036 176.335 176.300 0.119 0.000 0.969 50 R CA 0.604 56.798 56.100 0.156 0.000 1.093 50 R CB 0.278 30.649 30.300 0.119 0.000 0.917 50 R HN 0.517 nan 8.270 nan 0.000 0.408 51 V N -0.180 119.805 119.914 0.119 0.000 3.119 51 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 51 V C -1.050 175.105 176.094 0.101 0.000 1.304 51 V CA -0.889 61.470 62.300 0.098 0.000 1.057 51 V CB 2.181 34.057 31.823 0.088 0.000 1.150 51 V HN 0.732 nan 8.190 nan 0.000 0.474 52 D N -0.951 119.493 120.400 0.074 0.000 2.947 52 D HA 0.717 5.357 4.640 -0.000 0.000 0.224 52 D C -1.482 174.827 176.300 0.015 0.000 1.230 52 D CA -0.077 53.965 54.000 0.071 0.000 0.871 52 D CB 2.314 43.145 40.800 0.052 0.000 1.671 52 D HN 0.600 nan 8.370 nan 0.000 0.507 53 V N 2.751 122.673 119.914 0.013 0.000 2.385 53 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 53 V C -0.987 175.093 176.094 -0.023 0.000 1.012 53 V CA -0.941 61.293 62.300 -0.109 0.000 0.832 53 V CB 1.081 32.633 31.823 -0.452 0.000 1.028 53 V HN 0.728 nan 8.190 nan 0.000 0.436 54 D N 4.277 124.668 120.400 -0.015 0.000 2.927 54 D HA -0.107 4.533 4.640 -0.000 0.000 0.236 54 D C 1.336 177.657 176.300 0.036 0.000 1.163 54 D CA 1.757 55.760 54.000 0.006 0.000 0.801 54 D CB -1.006 39.793 40.800 -0.002 0.000 0.975 54 D HN 1.185 nan 8.370 nan 0.000 0.413 55 G N 0.672 109.495 108.800 0.039 0.000 4.236 55 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.222 55 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.222 55 G C 0.306 175.251 174.900 0.075 0.000 1.354 55 G CA 0.424 45.553 45.100 0.048 0.000 0.966 55 G HN 0.622 nan 8.290 nan 0.000 0.624 56 K N 3.357 123.818 120.400 0.103 0.000 2.366 56 K HA 0.248 4.568 4.320 -0.000 0.000 0.272 56 K C -2.313 174.422 176.600 0.224 0.000 1.151 56 K CA -0.033 56.343 56.287 0.149 0.000 1.173 56 K CB 0.369 32.997 32.500 0.213 0.000 0.853 56 K HN 0.388 nan 8.250 nan 0.000 0.473 57 P HA -0.032 nan 4.420 nan 0.000 0.270 57 P C -1.074 176.310 177.300 0.140 0.000 1.242 57 P CA 0.310 63.491 63.100 0.134 0.000 0.768 57 P CB 0.348 32.087 31.700 0.065 0.000 0.820 58 Y N 2.401 122.702 120.300 0.002 0.000 2.618 58 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 58 Y C 0.872 176.770 175.900 -0.004 0.000 1.168 58 Y CA -0.871 57.222 58.100 -0.011 0.000 1.269 58 Y CB 1.154 39.603 38.460 -0.018 0.000 1.388 58 Y HN 0.200 nan 8.280 nan 0.000 0.528 59 L N 0.914 122.220 121.223 0.138 0.000 2.323 59 L HA 0.651 4.991 4.340 -0.000 0.000 0.265 59 L C -0.848 176.060 176.870 0.065 0.000 1.012 59 L CA -1.070 53.815 54.840 0.074 0.000 0.820 59 L CB 2.347 44.376 42.059 -0.050 0.000 1.334 59 L HN 0.500 nan 8.230 nan 0.000 0.427 60 R N 1.539 122.066 120.500 0.044 0.000 2.502 60 R HA 0.554 4.894 4.340 -0.000 0.000 0.298 60 R C -1.931 174.272 176.300 -0.162 0.000 1.018 60 R CA -0.508 55.538 56.100 -0.091 0.000 0.899 60 R CB 1.774 31.977 30.300 -0.162 0.000 1.181 60 R HN 0.377 nan 8.270 nan 0.000 0.444 61 V N 5.205 125.007 119.914 -0.186 0.000 2.432 61 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 61 V C -0.657 175.303 176.094 -0.224 0.000 1.043 61 V CA -0.491 61.738 62.300 -0.119 0.000 0.925 61 V CB 1.013 32.794 31.823 -0.072 0.000 0.985 61 V HN 0.638 nan 8.190 nan 0.000 0.466 62 Y N 4.774 125.137 120.300 0.105 0.000 2.751 62 Y HA 0.345 4.895 4.550 -0.000 0.000 0.333 62 Y C 0.514 176.465 175.900 0.085 0.000 1.122 62 Y CA -0.878 57.279 58.100 0.095 0.000 1.367 62 Y CB 0.179 38.691 38.460 0.087 0.000 1.242 62 Y HN 0.386 nan 8.280 nan 0.000 0.505 63 L N 2.959 124.274 121.223 0.153 0.000 2.517 63 L HA -0.068 4.272 4.340 -0.000 0.000 0.294 63 L C 0.400 177.307 176.870 0.061 0.000 1.264 63 L CA 0.859 55.729 54.840 0.050 0.000 0.839 63 L CB 0.195 42.278 42.059 0.040 0.000 1.098 63 L HN 0.569 nan 8.230 nan 0.000 0.525 64 K N 0.826 121.100 120.400 -0.210 0.000 2.444 64 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 64 K C -1.510 174.773 176.600 -0.529 0.000 0.993 64 K CA -0.503 55.717 56.287 -0.112 0.000 0.847 64 K CB 2.116 34.616 32.500 -0.001 0.000 1.340 64 K HN 0.330 nan 8.250 nan 0.000 0.446 65 Y N -1.221 119.120 120.300 0.068 0.000 3.059 65 Y HA 0.486 5.036 4.550 -0.000 0.000 0.301 65 Y C 0.614 176.523 175.900 0.014 0.000 1.677 65 Y CA -0.659 57.473 58.100 0.052 0.000 1.079 65 Y CB 0.632 39.116 38.460 0.041 0.000 1.534 65 Y HN 0.723 nan 8.280 nan 0.000 0.473 66 G N -0.207 108.704 108.800 0.185 0.000 2.890 66 G HA2 0.641 4.601 3.960 -0.000 0.000 0.189 66 G HA3 0.641 4.601 3.960 -0.000 0.000 0.189 66 G C -2.644 172.283 174.900 0.046 0.000 1.342 66 G CA -1.392 43.757 45.100 0.082 0.000 1.026 66 G HN 0.360 nan 8.290 nan 0.000 0.579 67 P HA 0.341 nan 4.420 nan 0.000 0.281 67 P C -0.376 176.900 177.300 -0.041 0.000 1.264 67 P CA -0.648 62.446 63.100 -0.010 0.000 0.824 67 P CB 1.874 33.572 31.700 -0.004 0.000 1.092 68 R N 0.917 121.383 120.500 -0.057 0.000 2.893 68 R HA 0.207 4.547 4.340 -0.000 0.000 0.279 68 R C 0.179 176.447 176.300 -0.053 0.000 1.076 68 R CA 0.137 56.189 56.100 -0.080 0.000 1.203 68 R CB 0.451 30.707 30.300 -0.073 0.000 1.137 68 R HN 0.503 nan 8.270 nan 0.000 0.541 69 R N -0.017 120.452 120.500 -0.052 0.000 2.855 69 R HA 0.242 4.582 4.340 -0.000 0.000 0.266 69 R C -0.678 175.609 176.300 -0.022 0.000 1.034 69 R CA -1.036 55.047 56.100 -0.029 0.000 0.944 69 R CB 1.506 31.794 30.300 -0.021 0.000 1.219 69 R HN 0.581 nan 8.270 nan 0.000 0.474 70 Q N 0.158 119.950 119.800 -0.012 0.000 2.189 70 Q HA 0.388 4.728 4.340 -0.000 0.000 0.193 70 Q C 0.567 176.565 176.000 -0.004 0.000 1.034 70 Q CA -0.198 55.600 55.803 -0.008 0.000 1.062 70 Q CB 0.448 29.184 28.738 -0.004 0.000 1.118 70 Q HN 0.815 nan 8.270 nan 0.000 0.569 71 G N 0.683 109.482 108.800 -0.002 0.000 2.992 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.340 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.340 71 G C -2.391 172.511 174.900 0.002 0.000 1.539 71 G CA -0.770 44.331 45.100 0.002 0.000 0.997 71 G HN 0.443 nan 8.290 nan 0.000 0.561 72 P HA 0.225 nan 4.420 nan 0.000 0.269 72 P C 0.310 177.617 177.300 0.010 0.000 1.200 72 P CA 1.428 64.532 63.100 0.008 0.000 0.779 72 P CB 0.250 31.956 31.700 0.011 0.000 0.841 73 D N 1.325 121.732 120.400 0.013 0.000 3.278 73 D HA -0.121 4.519 4.640 -0.000 0.000 0.233 73 D C -1.437 174.866 176.300 0.005 0.000 1.149 73 D CA 0.256 54.267 54.000 0.019 0.000 0.957 73 D CB -0.470 40.350 40.800 0.034 0.000 0.913 73 D HN 0.244 nan 8.370 nan 0.000 0.409 74 P HA -0.087 nan 4.420 nan 0.000 0.236 74 P C 0.369 177.623 177.300 -0.077 0.000 1.177 74 P CA 0.091 63.168 63.100 -0.038 0.000 0.773 74 P CB 0.168 31.843 31.700 -0.042 0.000 0.878 75 R N 1.854 122.306 120.500 -0.079 0.000 2.474 75 R HA -0.030 4.310 4.340 -0.000 0.000 0.290 75 R C -1.486 174.700 176.300 -0.191 0.000 0.918 75 R CA -0.513 55.471 56.100 -0.194 0.000 1.130 75 R CB -0.512 29.793 30.300 0.008 0.000 0.881 75 R HN 0.305 nan 8.270 nan 0.000 0.416 76 P HA -0.092 nan 4.420 nan 0.000 0.310 76 P C -0.631 176.651 177.300 -0.031 0.000 1.309 76 P CA 0.105 63.108 63.100 -0.162 0.000 0.753 76 P CB 0.428 32.015 31.700 -0.188 0.000 1.491 77 E N -1.205 119.017 120.200 0.036 0.000 2.263 77 E HA 0.238 4.588 4.350 -0.000 0.000 0.264 77 E C -0.688 175.973 176.600 0.101 0.000 0.923 77 E CA -0.769 55.678 56.400 0.079 0.000 0.802 77 E CB 1.256 30.985 29.700 0.049 0.000 1.228 77 E HN 0.237 nan 8.360 nan 0.000 0.417 78 Q N 1.547 121.360 119.800 0.021 0.000 2.235 78 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 78 Q C 0.663 176.500 176.000 -0.271 0.000 0.951 78 Q CA -0.582 55.187 55.803 -0.057 0.000 0.890 78 Q CB 2.230 30.942 28.738 -0.043 0.000 1.279 78 Q HN 0.535 nan 8.270 nan 0.000 0.444 79 V N 1.123 120.965 119.914 -0.119 0.000 2.591 79 V HA -0.054 4.066 4.120 -0.000 0.000 0.249 79 V C 0.982 177.218 176.094 0.237 0.000 1.053 79 V CA 1.147 63.458 62.300 0.018 0.000 1.068 79 V CB -0.006 31.839 31.823 0.036 0.000 0.689 79 V HN 0.603 nan 8.190 nan 0.000 0.462 80 I N 0.765 121.415 120.570 0.134 0.000 2.313 80 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 80 I C 0.917 177.095 176.117 0.102 0.000 1.091 80 I CA -0.292 61.145 61.300 0.228 0.000 1.216 80 I CB 0.720 38.757 38.000 0.063 0.000 1.434 80 I HN 0.249 nan 8.210 nan 0.000 0.487 81 H N 2.101 121.217 119.070 0.076 0.000 2.497 81 H HA 0.202 4.758 4.556 -0.000 0.000 0.282 81 H C 0.237 175.379 175.328 -0.311 0.000 1.003 81 H CA 0.543 56.585 56.048 -0.011 0.000 1.307 81 H CB -0.148 29.753 29.762 0.233 0.000 1.437 81 H HN 0.469 nan 8.280 nan 0.000 0.544 82 H N -0.819 117.929 119.070 -0.537 0.000 2.894 82 H HA 0.555 5.111 4.556 -0.000 0.000 0.368 82 H C -1.455 173.554 175.328 -0.532 0.000 1.181 82 H CA -1.730 53.797 56.048 -0.869 0.000 1.146 82 H CB 1.951 30.487 29.762 -2.044 0.000 1.839 82 H HN 0.086 nan 8.280 nan 0.000 0.557 83 I N 1.760 121.896 120.570 -0.724 0.000 2.786 83 I HA 0.189 4.359 4.170 -0.000 0.000 0.277 83 I C -2.012 173.809 176.117 -0.493 0.000 1.589 83 I CA 0.071 61.070 61.300 -0.501 0.000 1.212 83 I CB 0.146 37.935 38.000 -0.351 0.000 1.607 83 I HN 0.677 nan 8.210 nan 0.000 0.409 84 R N 5.629 125.871 120.500 -0.429 0.000 2.604 84 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 84 R C -1.053 175.130 176.300 -0.196 0.000 1.020 84 R CA -1.011 54.904 56.100 -0.308 0.000 0.899 84 R CB 1.759 31.863 30.300 -0.327 0.000 1.205 84 R HN 0.684 nan 8.270 nan 0.000 0.450 85 R N 4.316 124.727 120.500 -0.150 0.000 2.442 85 R HA 0.111 4.451 4.340 -0.000 0.000 0.291 85 R C 0.660 176.911 176.300 -0.081 0.000 1.069 85 R CA 0.006 56.042 56.100 -0.107 0.000 1.022 85 R CB 0.452 30.698 30.300 -0.089 0.000 0.976 85 R HN 0.581 nan 8.270 nan 0.000 0.443 86 I N 1.513 122.043 120.570 -0.066 0.000 3.313 86 I HA -0.015 4.155 4.170 -0.000 0.000 0.233 86 I C 0.707 176.803 176.117 -0.034 0.000 1.050 86 I CA 0.628 61.903 61.300 -0.042 0.000 1.499 86 I CB -1.099 36.881 38.000 -0.033 0.000 1.373 86 I HN 0.567 nan 8.210 nan 0.000 0.458 87 S N 3.117 118.790 115.700 -0.046 0.000 2.457 87 S HA 0.066 4.536 4.470 -0.000 0.000 0.294 87 S C 0.059 174.639 174.600 -0.032 0.000 1.201 87 S CA -0.182 57.992 58.200 -0.044 0.000 1.112 87 S CB -0.552 62.580 63.200 -0.113 0.000 1.018 87 S HN 0.158 nan 8.310 nan 0.000 0.511 88 K N 5.580 125.973 120.400 -0.012 0.000 2.210 88 K HA 0.433 4.753 4.320 -0.000 0.000 0.236 88 K C -1.724 174.881 176.600 0.007 0.000 1.016 88 K CA -2.292 53.989 56.287 -0.010 0.000 0.913 88 K CB 0.602 33.095 32.500 -0.011 0.000 1.141 88 K HN 0.270 nan 8.250 nan 0.000 0.462 89 P HA -0.074 nan 4.420 nan 0.000 0.227 89 P C 0.952 178.265 177.300 0.021 0.000 1.161 89 P CA 0.978 64.089 63.100 0.019 0.000 0.788 89 P CB 0.102 31.808 31.700 0.011 0.000 0.822 90 G N -0.230 108.577 108.800 0.012 0.000 2.679 90 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 90 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 90 G C 1.049 175.960 174.900 0.018 0.000 1.137 90 G CA -0.065 45.042 45.100 0.011 0.000 0.787 90 G HN 0.276 nan 8.290 nan 0.000 0.534 91 R N 0.093 120.609 120.500 0.027 0.000 3.021 91 R HA 0.084 4.424 4.340 -0.000 0.000 0.206 91 R C -0.557 175.782 176.300 0.066 0.000 1.593 91 R CA -0.717 55.406 56.100 0.039 0.000 1.243 91 R CB 0.162 30.478 30.300 0.026 0.000 1.573 91 R HN 0.028 nan 8.270 nan 0.000 0.640 92 R N 1.169 121.733 120.500 0.108 0.000 2.538 92 R HA 0.130 4.470 4.340 -0.000 0.000 0.282 92 R C -0.222 176.245 176.300 0.279 0.000 1.009 92 R CA -0.017 56.211 56.100 0.212 0.000 1.063 92 R CB 0.550 31.078 30.300 0.380 0.000 0.945 92 R HN 0.096 nan 8.270 nan 0.000 0.414 93 V N 5.079 125.102 119.914 0.181 0.000 2.443 93 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 93 V C -1.040 175.110 176.094 0.092 0.000 1.021 93 V CA -0.873 61.538 62.300 0.184 0.000 0.848 93 V CB 0.913 32.769 31.823 0.056 0.000 0.998 93 V HN 0.510 nan 8.190 nan 0.000 0.424 94 Y N 3.606 123.905 120.300 -0.001 0.000 2.485 94 Y HA 0.833 5.383 4.550 -0.000 0.000 0.345 94 Y C 0.055 175.956 175.900 0.002 0.000 0.998 94 Y CA -1.500 56.600 58.100 -0.001 0.000 1.059 94 Y CB 2.246 40.703 38.460 -0.005 0.000 1.234 94 Y HN 0.536 nan 8.280 nan 0.000 0.461 95 V N -0.892 119.104 119.914 0.137 0.000 2.888 95 V HA 1.019 5.139 4.120 -0.000 0.000 0.309 95 V C -0.028 176.106 176.094 0.067 0.000 1.114 95 V CA -0.969 61.383 62.300 0.086 0.000 0.940 95 V CB 1.507 33.362 31.823 0.054 0.000 1.021 95 V HN 0.971 nan 8.190 nan 0.000 0.426 96 G N 0.822 109.654 108.800 0.053 0.000 2.572 96 G HA2 0.426 4.386 3.960 -0.000 0.000 0.261 96 G HA3 0.426 4.386 3.960 -0.000 0.000 0.261 96 G C 0.774 175.694 174.900 0.032 0.000 1.197 96 G CA 0.109 45.233 45.100 0.040 0.000 0.870 96 G HN 1.342 nan 8.290 nan 0.000 0.548 97 V N 1.009 120.940 119.914 0.027 0.000 2.282 97 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 97 V C 2.998 179.104 176.094 0.021 0.000 1.057 97 V CA 3.070 65.384 62.300 0.023 0.000 1.032 97 V CB -0.552 31.282 31.823 0.020 0.000 0.645 97 V HN 0.959 nan 8.190 nan 0.000 0.447 98 K N -0.024 120.388 120.400 0.019 0.000 2.032 98 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 98 K C 1.588 178.199 176.600 0.019 0.000 1.048 98 K CA 2.338 58.636 56.287 0.017 0.000 0.927 98 K CB -0.595 31.914 32.500 0.015 0.000 0.712 98 K HN 0.593 nan 8.250 nan 0.000 0.441 99 E N 1.007 121.220 120.200 0.022 0.000 2.463 99 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 99 E C 0.055 176.671 176.600 0.026 0.000 1.083 99 E CA -0.304 56.110 56.400 0.024 0.000 0.872 99 E CB -0.086 29.630 29.700 0.027 0.000 0.966 99 E HN 0.326 nan 8.360 nan 0.000 0.491 100 I N 2.395 122.980 120.570 0.025 0.000 2.813 100 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 100 I C -1.892 174.241 176.117 0.026 0.000 1.196 100 I CA -1.732 59.584 61.300 0.026 0.000 1.421 100 I CB 0.222 38.236 38.000 0.025 0.000 1.365 100 I HN -0.169 nan 8.210 nan 0.000 0.591 101 P HA 0.166 nan 4.420 nan 0.000 0.273 101 P C -0.959 176.361 177.300 0.034 0.000 1.250 101 P CA -0.254 62.866 63.100 0.034 0.000 0.793 101 P CB 0.522 32.245 31.700 0.039 0.000 1.011 102 R N 0.221 120.741 120.500 0.035 0.000 2.674 102 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 102 R C -1.172 175.148 176.300 0.032 0.000 1.492 102 R CA -0.428 55.689 56.100 0.029 0.000 1.624 102 R CB -0.427 29.883 30.300 0.016 0.000 1.307 102 R HN 0.125 nan 8.270 nan 0.000 0.683 103 V N 2.052 122.001 119.914 0.058 0.000 2.681 103 V HA -0.109 4.011 4.120 -0.000 0.000 0.306 103 V C 0.977 177.083 176.094 0.021 0.000 1.077 103 V CA 0.124 62.473 62.300 0.083 0.000 1.224 103 V CB 0.076 31.992 31.823 0.156 0.000 0.879 103 V HN 0.621 nan 8.190 nan 0.000 0.494 104 R N 3.332 123.795 120.500 -0.062 0.000 2.955 104 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 104 R C 0.884 177.107 176.300 -0.128 0.000 0.848 104 R CA 0.785 56.758 56.100 -0.211 0.000 0.586 104 R CB -1.602 28.446 30.300 -0.419 0.000 1.098 104 R HN 0.800 nan 8.270 nan 0.000 0.499 105 R N -0.117 120.332 120.500 -0.084 0.000 3.121 105 R HA -0.276 4.064 4.340 -0.000 0.000 0.233 105 R C 1.202 177.477 176.300 -0.042 0.000 0.884 105 R CA 2.256 58.322 56.100 -0.057 0.000 0.600 105 R CB -1.659 28.600 30.300 -0.068 0.000 1.023 105 R HN 1.156 nan 8.270 nan 0.000 0.482 106 G N -1.805 106.983 108.800 -0.021 0.000 2.254 106 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.225 106 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.225 106 G C 0.768 175.673 174.900 0.008 0.000 1.003 106 G CA 0.146 45.244 45.100 -0.002 0.000 0.622 106 G HN 0.352 nan 8.290 nan 0.000 0.507 107 L N 1.314 122.527 121.223 -0.017 0.000 2.341 107 L HA 0.365 4.705 4.340 -0.000 0.000 0.214 107 L C 1.964 178.889 176.870 0.093 0.000 1.115 107 L CA 0.735 55.576 54.840 0.002 0.000 0.820 107 L CB -0.399 41.622 42.059 -0.063 0.000 0.944 107 L HN 0.409 nan 8.230 nan 0.000 0.452 108 G N -0.326 108.542 108.800 0.114 0.000 2.502 108 G HA2 0.503 4.463 3.960 -0.000 0.000 0.305 108 G HA3 0.503 4.463 3.960 -0.000 0.000 0.305 108 G C -0.712 174.326 174.900 0.231 0.000 1.190 108 G CA -0.431 44.828 45.100 0.265 0.000 0.933 108 G HN -0.020 nan 8.290 nan 0.000 0.503 109 I N -1.336 119.388 120.570 0.257 0.000 3.573 109 I HA 0.767 4.937 4.170 -0.000 0.000 0.285 109 I C -0.494 175.682 176.117 0.100 0.000 1.203 109 I CA -1.369 60.035 61.300 0.174 0.000 1.033 109 I CB 2.286 40.408 38.000 0.203 0.000 1.348 109 I HN 0.711 nan 8.210 nan 0.000 0.525 110 A N 4.164 127.016 122.820 0.054 0.000 2.517 110 A HA 0.377 4.697 4.320 -0.000 0.000 0.300 110 A C -0.750 176.839 177.584 0.009 0.000 1.225 110 A CA -0.511 51.541 52.037 0.026 0.000 0.883 110 A CB -0.573 18.454 19.000 0.045 0.000 1.459 110 A HN 0.522 nan 8.150 nan 0.000 0.437 111 I N 2.221 122.780 120.570 -0.018 0.000 2.993 111 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 111 I C 0.423 176.536 176.117 -0.007 0.000 1.215 111 I CA 0.109 61.400 61.300 -0.014 0.000 1.393 111 I CB 0.681 38.655 38.000 -0.044 0.000 1.371 111 I HN 0.715 nan 8.210 nan 0.000 0.602 112 L N 1.149 122.380 121.223 0.012 0.000 2.794 112 L HA 0.548 4.888 4.340 -0.000 0.000 0.261 112 L C -1.035 175.852 176.870 0.028 0.000 0.989 112 L CA -0.744 54.099 54.840 0.004 0.000 0.900 112 L CB 1.869 43.921 42.059 -0.010 0.000 1.473 112 L HN 0.480 nan 8.230 nan 0.000 0.414 113 S N 0.480 116.180 115.700 -0.000 0.000 2.475 113 S HA 0.891 5.361 4.470 -0.000 0.000 0.298 113 S C -0.340 174.239 174.600 -0.035 0.000 1.119 113 S CA 0.424 58.619 58.200 -0.009 0.000 1.085 113 S CB 1.184 64.335 63.200 -0.081 0.000 1.028 113 S HN 1.025 nan 8.310 nan 0.000 0.489 114 T N 0.494 115.038 114.554 -0.017 0.000 2.865 114 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 114 T C 1.177 175.871 174.700 -0.010 0.000 1.119 114 T CA -0.246 61.849 62.100 -0.008 0.000 1.007 114 T CB 0.905 69.778 68.868 0.008 0.000 1.225 114 T HN 0.474 nan 8.240 nan 0.000 0.515 115 S N 0.302 116.002 115.700 -0.001 0.000 2.423 115 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 115 S C 0.736 175.336 174.600 -0.000 0.000 1.028 115 S CA 0.919 59.118 58.200 -0.002 0.000 1.000 115 S CB -0.650 62.553 63.200 0.005 0.000 0.797 115 S HN 0.738 nan 8.310 nan 0.000 0.487 116 K N 2.101 122.504 120.400 0.006 0.000 2.459 116 K HA 0.494 4.814 4.320 -0.000 0.000 0.218 116 K C 0.706 177.316 176.600 0.017 0.000 1.067 116 K CA 0.002 56.296 56.287 0.011 0.000 1.045 116 K CB 0.674 33.182 32.500 0.014 0.000 1.623 116 K HN 0.353 nan 8.250 nan 0.000 0.509 117 G N 0.421 109.232 108.800 0.017 0.000 2.791 117 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G C -0.287 174.639 174.900 0.045 0.000 1.380 117 G CA -0.818 44.302 45.100 0.033 0.000 0.904 117 G HN 0.282 nan 8.290 nan 0.000 0.563 118 V N 1.860 121.819 119.914 0.076 0.000 2.353 118 V HA 0.487 4.607 4.120 -0.000 0.000 0.264 118 V C 1.102 177.233 176.094 0.062 0.000 1.049 118 V CA -0.075 62.280 62.300 0.091 0.000 0.896 118 V CB 0.111 32.027 31.823 0.155 0.000 1.025 118 V HN 0.657 nan 8.190 nan 0.000 0.475 119 L N 3.836 125.088 121.223 0.048 0.000 2.585 119 L HA 0.829 5.169 4.340 -0.000 0.000 0.260 119 L C 0.646 177.539 176.870 0.039 0.000 1.085 119 L CA -0.756 54.109 54.840 0.042 0.000 0.913 119 L CB 1.449 43.529 42.059 0.035 0.000 1.638 119 L HN 0.594 nan 8.230 nan 0.000 0.531 120 T N -4.244 110.335 114.554 0.041 0.000 2.910 120 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 120 T C 0.351 175.076 174.700 0.041 0.000 1.050 120 T CA -0.475 61.651 62.100 0.044 0.000 1.011 120 T CB 1.394 70.298 68.868 0.060 0.000 1.195 120 T HN 0.706 nan 8.240 nan 0.000 0.540 121 D N -0.368 120.059 120.400 0.045 0.000 2.407 121 D HA -0.086 4.554 4.640 -0.000 0.000 0.234 121 D C 1.226 177.550 176.300 0.039 0.000 1.029 121 D CA 0.423 54.448 54.000 0.041 0.000 0.937 121 D CB 0.139 40.968 40.800 0.048 0.000 0.882 121 D HN 0.529 nan 8.370 nan 0.000 0.531 122 R N 0.092 120.616 120.500 0.041 0.000 2.197 122 R HA 0.122 4.462 4.340 -0.000 0.000 0.188 122 R C 1.863 178.182 176.300 0.032 0.000 1.015 122 R CA -0.063 56.059 56.100 0.036 0.000 1.132 122 R CB 0.071 30.395 30.300 0.041 0.000 1.134 122 R HN 0.116 nan 8.270 nan 0.000 0.560 123 E N 1.094 121.316 120.200 0.035 0.000 2.409 123 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 123 E C 1.348 177.965 176.600 0.029 0.000 1.024 123 E CA 0.945 57.364 56.400 0.032 0.000 0.861 123 E CB 0.204 29.926 29.700 0.036 0.000 0.788 123 E HN 0.301 nan 8.360 nan 0.000 0.521 124 A N 0.847 123.684 122.820 0.028 0.000 2.013 124 A HA 0.059 4.379 4.320 -0.000 0.000 0.204 124 A C 1.985 179.583 177.584 0.023 0.000 1.262 124 A CA 0.111 52.163 52.037 0.025 0.000 0.800 124 A CB 0.024 19.038 19.000 0.024 0.000 0.909 124 A HN 0.025 nan 8.150 nan 0.000 0.472 125 R N 0.625 121.139 120.500 0.024 0.000 2.081 125 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 125 R C 2.145 178.457 176.300 0.020 0.000 1.131 125 R CA 1.954 58.067 56.100 0.022 0.000 0.960 125 R CB -0.208 30.106 30.300 0.023 0.000 0.856 125 R HN 0.490 nan 8.270 nan 0.000 0.436 126 K N 0.140 120.553 120.400 0.021 0.000 2.031 126 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 126 K C 1.971 178.582 176.600 0.018 0.000 1.049 126 K CA 0.795 57.093 56.287 0.019 0.000 0.939 126 K CB -0.106 32.406 32.500 0.020 0.000 0.717 126 K HN 0.194 nan 8.250 nan 0.000 0.438 127 L N 1.262 122.496 121.223 0.019 0.000 2.362 127 L HA -0.024 4.316 4.340 -0.000 0.000 0.219 127 L C 0.774 177.654 176.870 0.016 0.000 1.134 127 L CA 2.102 56.953 54.840 0.018 0.000 0.807 127 L CB -1.253 40.817 42.059 0.019 0.000 0.927 127 L HN 0.727 nan 8.230 nan 0.000 0.447 128 G N 0.032 108.842 108.800 0.017 0.000 2.198 128 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 128 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 128 G C 0.280 175.190 174.900 0.016 0.000 1.042 128 G CA 0.602 45.711 45.100 0.016 0.000 0.791 128 G HN 0.539 nan 8.290 nan 0.000 0.502 129 V N -2.623 117.301 119.914 0.018 0.000 3.302 129 V HA 1.101 5.221 4.120 -0.000 0.000 0.304 129 V C 0.755 176.862 176.094 0.022 0.000 1.209 129 V CA 0.050 62.362 62.300 0.019 0.000 1.032 129 V CB 1.862 33.696 31.823 0.018 0.000 1.219 129 V HN 1.479 nan 8.190 nan 0.000 0.469 130 G N -2.167 106.648 108.800 0.025 0.000 2.733 130 G HA2 0.893 4.853 3.960 -0.000 0.000 0.288 130 G HA3 0.893 4.853 3.960 -0.000 0.000 0.288 130 G C -0.458 174.459 174.900 0.029 0.000 1.373 130 G CA -0.341 44.777 45.100 0.030 0.000 0.895 130 G HN 1.770 nan 8.290 nan 0.000 0.479 131 G N -1.362 107.456 108.800 0.031 0.000 2.341 131 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 131 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 131 G C -1.532 173.336 174.900 -0.054 0.000 1.274 131 G CA -0.494 44.609 45.100 0.006 0.000 0.853 131 G HN 0.700 nan 8.290 nan 0.000 0.493 132 E N -0.130 119.955 120.200 -0.191 0.000 2.227 132 E HA 0.481 4.831 4.350 -0.000 0.000 0.282 132 E C -0.494 175.975 176.600 -0.219 0.000 1.015 132 E CA -0.659 55.486 56.400 -0.424 0.000 0.823 132 E CB 1.248 30.540 29.700 -0.679 0.000 1.081 132 E HN 0.348 nan 8.360 nan 0.000 0.396 133 L N 5.082 126.197 121.223 -0.179 0.000 2.461 133 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 133 L C 0.598 177.415 176.870 -0.088 0.000 1.197 133 L CA 0.506 55.292 54.840 -0.090 0.000 0.836 133 L CB 0.751 42.778 42.059 -0.054 0.000 1.105 133 L HN 0.759 nan 8.230 nan 0.000 0.477 134 I N 1.159 121.696 120.570 -0.054 0.000 4.033 134 I HA 0.152 4.322 4.170 -0.000 0.000 0.296 134 I C -0.157 175.918 176.117 -0.070 0.000 1.210 134 I CA 0.602 61.873 61.300 -0.048 0.000 1.341 134 I CB 0.004 37.993 38.000 -0.018 0.000 1.369 134 I HN 0.738 nan 8.210 nan 0.000 0.453 135 C N 1.618 120.874 119.300 -0.072 0.000 3.232 135 C HA 0.298 4.758 4.460 -0.000 0.000 0.432 135 C C -0.447 174.489 174.990 -0.090 0.000 0.950 135 C CA -1.271 57.687 59.018 -0.100 0.000 1.258 135 C CB -0.780 26.872 27.740 -0.147 0.000 1.658 135 C HN 0.516 nan 8.230 nan 0.000 0.596 136 E N 2.215 122.383 120.200 -0.053 0.000 2.344 136 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 136 E C -0.322 176.253 176.600 -0.042 0.000 1.021 136 E CA -0.502 55.908 56.400 0.016 0.000 0.887 136 E CB 1.035 30.801 29.700 0.110 0.000 0.997 136 E HN 0.648 nan 8.360 nan 0.000 0.429 137 V N 4.509 124.407 119.914 -0.026 0.000 2.823 137 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 137 V C -0.442 175.745 176.094 0.155 0.000 1.072 137 V CA -0.822 61.384 62.300 -0.157 0.000 0.937 137 V CB 0.982 32.508 31.823 -0.495 0.000 1.013 137 V HN 0.917 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.359 121.300 0.098 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.498 57.345 0.254 0.000 1.226 138 W CB 0.000 29.490 29.460 0.050 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535