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 2prr_1_F DATA FIRST_RESID 5 DATA SEQUENCE AHPISRYPVP ELAALPDDIR QRILEVQDKA GFVPNVFLTL AHRPDEFRAF DATA SEQUENCE FAYHDALXLK DGGLTKGERE XIVVATSAAN QCLYCVVAHG AILRIYEKKP DATA SEQUENCE LVADQVAVNY LKADIPPRQR AXLDFALKVC KASHEVNEAD FEALREHGFT DATA SEQUENCE DEDAWDIAAI TAFFGLSNRX ANTIGXRPND EFFLXGRVPK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.552 177.584 -0.053 0.000 1.274 5 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 5 A CB 0.000 19.009 19.000 0.015 0.000 0.831 6 H N 1.755 120.832 119.070 0.012 0.000 2.871 6 H HA 0.258 4.814 4.556 0.000 0.000 0.355 6 H C -1.939 173.410 175.328 0.034 0.000 1.092 6 H CA 0.314 56.374 56.048 0.020 0.000 1.420 6 H CB 0.406 30.182 29.762 0.024 0.000 1.400 6 H HN 0.488 nan 8.280 nan 0.000 0.604 7 P HA 0.059 nan 4.420 nan 0.000 0.276 7 P C 1.082 178.458 177.300 0.127 0.000 1.230 7 P CA -0.228 62.937 63.100 0.108 0.000 0.776 7 P CB 0.482 32.224 31.700 0.070 0.000 0.888 8 I N -0.794 119.849 120.570 0.122 0.000 3.419 8 I HA 0.172 4.342 4.170 0.000 0.000 0.286 8 I C 0.562 176.754 176.117 0.125 0.000 1.268 8 I CA 0.253 61.639 61.300 0.144 0.000 1.414 8 I CB 0.075 38.173 38.000 0.164 0.000 1.074 8 I HN 0.259 nan 8.210 nan 0.000 0.457 9 S N 0.572 116.329 115.700 0.096 0.000 2.588 9 S HA 0.372 4.842 4.470 0.000 0.000 0.269 9 S C 0.373 175.012 174.600 0.065 0.000 1.157 9 S CA -0.849 57.404 58.200 0.088 0.000 0.824 9 S CB 1.761 65.013 63.200 0.086 0.000 1.126 9 S HN 0.361 nan 8.310 nan 0.000 0.464 10 R N 0.617 121.164 120.500 0.078 0.000 2.200 10 R HA 0.191 4.531 4.340 0.000 0.000 0.208 10 R C -0.496 175.698 176.300 -0.177 0.000 1.033 10 R CA 0.574 56.658 56.100 -0.027 0.000 1.000 10 R CB -0.107 30.186 30.300 -0.012 0.000 0.906 10 R HN 0.633 nan 8.270 nan 0.000 0.462 11 Y N 0.701 120.936 120.300 -0.108 0.000 2.545 11 Y HA 0.421 4.971 4.550 0.000 0.000 0.324 11 Y C -1.897 173.849 175.900 -0.257 0.000 1.220 11 Y CA -2.883 55.082 58.100 -0.225 0.000 1.290 11 Y CB 0.559 38.817 38.460 -0.338 0.000 1.355 11 Y HN 0.002 nan 8.280 nan 0.000 0.516 12 P HA 0.102 nan 4.420 nan 0.000 0.269 12 P C -1.346 175.922 177.300 -0.054 0.000 1.209 12 P CA -0.016 63.015 63.100 -0.114 0.000 0.776 12 P CB 0.523 32.198 31.700 -0.042 0.000 0.876 13 V N 4.679 124.612 119.914 0.032 0.000 2.409 13 V HA 0.356 4.476 4.120 0.000 0.000 0.291 13 V C -1.747 174.396 176.094 0.083 0.000 1.020 13 V CA -1.422 60.923 62.300 0.074 0.000 0.848 13 V CB 1.182 33.050 31.823 0.075 0.000 0.990 13 V HN 0.638 nan 8.190 nan 0.000 0.430 14 P HA 0.393 nan 4.420 nan 0.000 0.276 14 P C -0.598 176.731 177.300 0.048 0.000 1.252 14 P CA -0.566 62.577 63.100 0.073 0.000 0.802 14 P CB 1.046 32.786 31.700 0.067 0.000 1.035 15 E N 0.669 120.889 120.200 0.033 0.000 2.313 15 E HA 0.122 4.473 4.350 0.000 0.000 0.276 15 E C 1.400 178.004 176.600 0.007 0.000 1.031 15 E CA -0.377 56.036 56.400 0.022 0.000 0.857 15 E CB 1.096 30.806 29.700 0.017 0.000 1.040 15 E HN 0.389 nan 8.360 nan 0.000 0.408 16 L N 1.764 122.989 121.223 0.003 0.000 2.081 16 L HA -0.270 4.070 4.340 0.000 0.000 0.212 16 L C 2.145 179.001 176.870 -0.023 0.000 1.080 16 L CA 1.641 56.472 54.840 -0.015 0.000 0.754 16 L CB -0.476 41.575 42.059 -0.013 0.000 0.893 16 L HN 0.530 nan 8.230 nan 0.000 0.433 17 A N -0.127 122.685 122.820 -0.014 0.000 2.015 17 A HA -0.053 4.267 4.320 0.000 0.000 0.219 17 A C 2.489 180.063 177.584 -0.016 0.000 1.163 17 A CA 1.449 53.478 52.037 -0.015 0.000 0.646 17 A CB -0.475 18.520 19.000 -0.008 0.000 0.806 17 A HN 0.402 nan 8.150 nan 0.000 0.448 18 A N -0.485 122.327 122.820 -0.014 0.000 2.014 18 A HA 0.289 4.609 4.320 0.000 0.000 0.218 18 A C 1.110 178.679 177.584 -0.026 0.000 1.163 18 A CA 0.169 52.198 52.037 -0.013 0.000 0.652 18 A CB -0.410 18.587 19.000 -0.003 0.000 0.808 18 A HN 0.455 nan 8.150 nan 0.000 0.449 19 L N 0.251 121.449 121.223 -0.042 0.000 2.473 19 L HA 0.200 4.540 4.340 0.000 0.000 0.268 19 L C -2.088 174.742 176.870 -0.066 0.000 1.215 19 L CA -1.912 52.886 54.840 -0.070 0.000 0.823 19 L CB -0.158 41.833 42.059 -0.114 0.000 1.099 19 L HN 0.047 nan 8.230 nan 0.000 0.483 20 P HA -0.006 nan 4.420 nan 0.000 0.267 20 P C -0.272 176.996 177.300 -0.053 0.000 1.200 20 P CA -0.093 62.975 63.100 -0.053 0.000 0.772 20 P CB 0.484 32.153 31.700 -0.051 0.000 0.855 21 D N 1.097 121.479 120.400 -0.029 0.000 2.116 21 D HA -0.199 4.441 4.640 0.000 0.000 0.193 21 D C 1.403 177.694 176.300 -0.014 0.000 0.998 21 D CA 1.666 55.654 54.000 -0.020 0.000 0.836 21 D CB -0.404 40.392 40.800 -0.008 0.000 0.951 21 D HN 0.550 nan 8.370 nan 0.000 0.449 22 D N 0.342 120.741 120.400 -0.001 0.000 2.144 22 D HA -0.134 4.506 4.640 0.000 0.000 0.200 22 D C 2.208 178.527 176.300 0.032 0.000 0.978 22 D CA 0.555 54.572 54.000 0.028 0.000 0.833 22 D CB -0.643 40.189 40.800 0.053 0.000 0.961 22 D HN 0.298 nan 8.370 nan 0.000 0.470 23 I N 0.243 120.787 120.570 -0.044 0.000 2.193 23 I HA -0.158 4.013 4.170 0.000 0.000 0.240 23 I C 2.949 178.973 176.117 -0.155 0.000 1.084 23 I CA 0.659 61.841 61.300 -0.197 0.000 1.365 23 I CB -0.305 37.414 38.000 -0.467 0.000 1.064 23 I HN -0.061 nan 8.210 nan 0.000 0.410 24 R N 0.724 121.150 120.500 -0.122 0.000 2.105 24 R HA -0.268 4.072 4.340 0.000 0.000 0.239 24 R C 2.350 178.620 176.300 -0.049 0.000 1.135 24 R CA 1.781 57.832 56.100 -0.082 0.000 0.967 24 R CB -0.149 30.113 30.300 -0.063 0.000 0.861 24 R HN 0.243 nan 8.270 nan 0.000 0.442 25 Q N 0.762 120.547 119.800 -0.026 0.000 2.096 25 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 25 Q C 2.013 178.008 176.000 -0.008 0.000 0.982 25 Q CA 1.946 57.742 55.803 -0.011 0.000 0.850 25 Q CB -0.228 28.514 28.738 0.006 0.000 0.901 25 Q HN 0.257 nan 8.270 nan 0.000 0.422 26 R N -0.498 120.020 120.500 0.031 0.000 2.081 26 R HA -0.075 4.265 4.340 0.000 0.000 0.235 26 R C 2.234 178.486 176.300 -0.079 0.000 1.131 26 R CA 1.522 57.649 56.100 0.045 0.000 0.960 26 R CB -0.311 30.109 30.300 0.199 0.000 0.856 26 R HN 0.391 nan 8.270 nan 0.000 0.436 27 I N 1.426 121.954 120.570 -0.069 0.000 2.226 27 I HA -0.277 3.893 4.170 0.000 0.000 0.245 27 I C 2.195 178.182 176.117 -0.217 0.000 1.100 27 I CA 0.830 62.006 61.300 -0.207 0.000 1.374 27 I CB -0.293 37.659 38.000 -0.081 0.000 1.057 27 I HN 0.268 nan 8.210 nan 0.000 0.413 28 L N -0.528 120.619 121.223 -0.126 0.000 2.156 28 L HA -0.059 4.281 4.340 0.000 0.000 0.208 28 L C 2.035 178.835 176.870 -0.117 0.000 1.095 28 L CA 1.560 56.337 54.840 -0.106 0.000 0.770 28 L CB -1.048 40.973 42.059 -0.063 0.000 0.914 28 L HN 0.132 nan 8.230 nan 0.000 0.439 29 E N 0.075 120.206 120.200 -0.115 0.000 2.150 29 E HA -0.143 4.207 4.350 0.000 0.000 0.193 29 E C 2.327 178.840 176.600 -0.146 0.000 0.985 29 E CA 1.189 57.532 56.400 -0.097 0.000 0.814 29 E CB -0.159 29.509 29.700 -0.053 0.000 0.752 29 E HN 0.430 nan 8.360 nan 0.000 0.466 30 V N 0.955 120.711 119.914 -0.263 0.000 2.488 30 V HA -0.246 3.874 4.120 0.000 0.000 0.246 30 V C 2.345 178.246 176.094 -0.322 0.000 1.046 30 V CA 2.018 64.108 62.300 -0.350 0.000 1.053 30 V CB 0.052 31.453 31.823 -0.703 0.000 0.679 30 V HN 0.192 nan 8.190 nan 0.000 0.458 31 Q N 0.363 119.994 119.800 -0.281 0.000 2.061 31 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 31 Q C 1.802 177.723 176.000 -0.131 0.000 0.984 31 Q CA 2.715 58.401 55.803 -0.195 0.000 0.846 31 Q CB -0.504 28.157 28.738 -0.129 0.000 0.902 31 Q HN 0.673 nan 8.270 nan 0.000 0.421 32 D N -0.719 119.618 120.400 -0.106 0.000 2.117 32 D HA -0.151 4.489 4.640 0.000 0.000 0.197 32 D C 1.741 178.006 176.300 -0.058 0.000 0.987 32 D CA 1.519 55.480 54.000 -0.065 0.000 0.829 32 D CB -0.177 40.593 40.800 -0.050 0.000 0.961 32 D HN 0.174 nan 8.370 nan 0.000 0.460 33 K N 0.164 120.517 120.400 -0.078 0.000 2.076 33 K HA 0.128 4.448 4.320 0.000 0.000 0.204 33 K C 1.982 178.541 176.600 -0.069 0.000 1.051 33 K CA 1.079 57.333 56.287 -0.055 0.000 0.949 33 K CB -0.221 32.251 32.500 -0.046 0.000 0.726 33 K HN 0.214 nan 8.250 nan 0.000 0.443 34 A N -1.461 121.267 122.820 -0.153 0.000 1.997 34 A HA 0.439 4.759 4.320 0.000 0.000 0.212 34 A C 1.926 179.466 177.584 -0.073 0.000 1.178 34 A CA 1.239 53.151 52.037 -0.207 0.000 0.698 34 A CB -0.253 18.391 19.000 -0.595 0.000 0.842 34 A HN 1.160 nan 8.150 nan 0.000 0.458 35 G N -2.001 106.764 108.800 -0.058 0.000 2.175 35 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 35 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 35 G C 0.133 175.131 174.900 0.164 0.000 0.982 35 G CA 0.577 45.714 45.100 0.061 0.000 0.641 35 G HN 1.623 nan 8.290 nan 0.000 0.527 36 F N -2.074 117.825 119.950 -0.085 0.000 2.711 36 F HA 0.762 5.289 4.527 0.000 0.000 0.313 36 F C -0.807 174.941 175.800 -0.086 0.000 1.141 36 F CA -1.887 56.063 58.000 -0.083 0.000 0.941 36 F CB 1.200 40.137 39.000 -0.106 0.000 1.349 36 F HN 0.196 nan 8.300 nan 0.000 0.464 37 V N 2.625 122.542 119.914 0.005 0.000 2.311 37 V HA 0.414 4.534 4.120 0.000 0.000 0.275 37 V C -2.287 173.903 176.094 0.160 0.000 1.022 37 V CA -1.915 60.321 62.300 -0.106 0.000 0.830 37 V CB 0.801 32.603 31.823 -0.034 0.000 1.012 37 V HN 0.559 nan 8.190 nan 0.000 0.452 38 P HA 0.059 nan 4.420 nan 0.000 0.265 38 P C 0.591 178.294 177.300 0.671 0.000 1.187 38 P CA 0.177 63.653 63.100 0.627 0.000 0.766 38 P CB 0.518 32.696 31.700 0.796 0.000 0.820 39 N N 1.546 120.656 118.700 0.684 0.000 2.443 39 N HA -0.107 4.633 4.740 0.000 0.000 0.184 39 N C 1.656 177.336 175.510 0.282 0.000 1.037 39 N CA 0.459 53.796 53.050 0.479 0.000 0.896 39 N CB -0.683 38.085 38.487 0.469 0.000 0.959 39 N HN 0.191 nan 8.380 nan 0.000 0.442 40 V N 0.125 120.157 119.914 0.198 0.000 2.343 40 V HA -0.222 3.899 4.120 0.000 0.000 0.247 40 V C 1.571 177.676 176.094 0.018 0.000 1.051 40 V CA 1.558 63.758 62.300 -0.166 0.000 1.036 40 V CB -0.419 31.227 31.823 -0.296 0.000 0.654 40 V HN 0.058 nan 8.190 nan 0.000 0.451 41 F N -0.151 119.948 119.950 0.248 0.000 2.113 41 F HA -0.051 4.476 4.527 0.000 0.000 0.297 41 F C 2.145 178.141 175.800 0.327 0.000 1.103 41 F CA 1.776 59.971 58.000 0.325 0.000 1.248 41 F CB -0.610 38.486 39.000 0.161 0.000 0.999 41 F HN 0.096 nan 8.300 nan 0.000 0.475 42 L N -0.283 121.185 121.223 0.409 0.000 2.046 42 L HA -0.197 4.143 4.340 0.000 0.000 0.208 42 L C 2.595 179.588 176.870 0.205 0.000 1.077 42 L CA 1.892 56.889 54.840 0.261 0.000 0.747 42 L CB -1.373 40.816 42.059 0.217 0.000 0.896 42 L HN 0.311 nan 8.230 nan 0.000 0.432 43 T N -2.414 112.241 114.554 0.167 0.000 2.851 43 T HA -0.032 4.318 4.350 0.000 0.000 0.262 43 T C 1.859 176.619 174.700 0.100 0.000 1.043 43 T CA 0.546 62.706 62.100 0.100 0.000 1.140 43 T CB -0.440 68.447 68.868 0.032 0.000 0.872 43 T HN 0.184 nan 8.240 nan 0.000 0.446 44 L N 1.058 122.330 121.223 0.083 0.000 2.217 44 L HA 0.168 4.508 4.340 0.000 0.000 0.211 44 L C 3.229 180.270 176.870 0.286 0.000 1.107 44 L CA 0.793 55.681 54.840 0.079 0.000 0.783 44 L CB -0.745 41.232 42.059 -0.137 0.000 0.919 44 L HN 0.372 nan 8.230 nan 0.000 0.442 45 A N -0.353 122.688 122.820 0.368 0.000 2.131 45 A HA -0.296 4.024 4.320 0.000 0.000 0.220 45 A C 2.017 179.664 177.584 0.105 0.000 1.158 45 A CA 1.687 53.819 52.037 0.158 0.000 0.665 45 A CB -0.838 18.179 19.000 0.029 0.000 0.795 45 A HN 0.530 nan 8.150 nan 0.000 0.460 46 H N -0.103 119.001 119.070 0.057 0.000 2.460 46 H HA -0.039 4.517 4.556 0.000 0.000 0.297 46 H C 0.311 175.652 175.328 0.022 0.000 1.103 46 H CA 1.479 57.548 56.048 0.035 0.000 1.292 46 H CB 0.083 29.867 29.762 0.036 0.000 1.376 46 H HN 0.184 nan 8.280 nan 0.000 0.531 47 R N 0.346 120.819 120.500 -0.045 0.000 2.477 47 R HA 0.170 4.511 4.340 0.000 0.000 0.285 47 R C -2.171 174.155 176.300 0.043 0.000 1.415 47 R CA -2.058 53.995 56.100 -0.079 0.000 1.446 47 R CB 0.647 30.911 30.300 -0.062 0.000 1.110 47 R HN 0.308 nan 8.270 nan 0.000 0.590 48 P HA -0.202 nan 4.420 nan 0.000 0.217 48 P C 0.638 178.022 177.300 0.141 0.000 1.158 48 P CA 1.377 64.503 63.100 0.044 0.000 0.887 48 P CB 0.446 32.134 31.700 -0.020 0.000 0.792 49 D N -0.871 119.585 120.400 0.094 0.000 2.144 49 D HA -0.140 4.500 4.640 0.000 0.000 0.199 49 D C 1.890 178.278 176.300 0.148 0.000 0.984 49 D CA 1.083 55.147 54.000 0.107 0.000 0.834 49 D CB -0.450 40.386 40.800 0.059 0.000 0.955 49 D HN 0.380 nan 8.370 nan 0.000 0.465 50 E N -0.402 119.881 120.200 0.138 0.000 2.112 50 E HA -0.103 4.247 4.350 0.000 0.000 0.190 50 E C 1.879 178.611 176.600 0.220 0.000 0.979 50 E CA 0.125 56.609 56.400 0.141 0.000 0.814 50 E CB -0.176 29.566 29.700 0.069 0.000 0.762 50 E HN 0.214 nan 8.360 nan 0.000 0.460 51 F N 2.491 122.508 119.950 0.111 0.000 2.065 51 F HA -0.220 4.307 4.527 0.000 0.000 0.298 51 F C 2.209 178.227 175.800 0.363 0.000 1.112 51 F CA 1.699 59.836 58.000 0.228 0.000 1.212 51 F CB -0.001 39.132 39.000 0.221 0.000 0.975 51 F HN -0.206 nan 8.300 nan 0.000 0.476 52 R N 0.138 120.988 120.500 0.583 0.000 2.073 52 R HA -0.130 4.210 4.340 0.000 0.000 0.234 52 R C 2.488 178.956 176.300 0.280 0.000 1.134 52 R CA 1.356 57.722 56.100 0.444 0.000 0.952 52 R CB -0.980 29.506 30.300 0.310 0.000 0.850 52 R HN 0.420 nan 8.270 nan 0.000 0.433 53 A N 0.856 123.809 122.820 0.223 0.000 1.877 53 A HA -0.189 4.131 4.320 0.000 0.000 0.216 53 A C 1.984 179.675 177.584 0.179 0.000 1.186 53 A CA 1.092 53.230 52.037 0.167 0.000 0.620 53 A CB -0.677 18.415 19.000 0.153 0.000 0.822 53 A HN 0.338 nan 8.150 nan 0.000 0.443 54 F N -0.278 119.674 119.950 0.003 0.000 2.065 54 F HA -0.212 4.315 4.527 0.000 0.000 0.298 54 F C 1.890 177.549 175.800 -0.236 0.000 1.112 54 F CA 2.106 60.032 58.000 -0.124 0.000 1.212 54 F CB -0.385 38.342 39.000 -0.454 0.000 0.975 54 F HN 0.221 nan 8.300 nan 0.000 0.476 55 F N 0.049 120.097 119.950 0.164 0.000 2.325 55 F HA 0.049 4.576 4.527 0.000 0.000 0.299 55 F C 2.454 178.273 175.800 0.032 0.000 1.090 55 F CA 0.831 58.856 58.000 0.042 0.000 1.392 55 F CB -1.357 37.566 39.000 -0.127 0.000 1.053 55 F HN 0.055 nan 8.300 nan 0.000 0.521 56 A N -0.710 122.208 122.820 0.164 0.000 1.902 56 A HA -0.244 4.076 4.320 0.000 0.000 0.217 56 A C 2.043 179.590 177.584 -0.062 0.000 1.181 56 A CA 1.491 53.563 52.037 0.060 0.000 0.623 56 A CB -1.273 17.751 19.000 0.039 0.000 0.818 56 A HN 0.386 nan 8.150 nan 0.000 0.443 57 Y N -0.395 119.754 120.300 -0.253 0.000 2.200 57 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 57 Y C 2.495 177.918 175.900 -0.796 0.000 1.137 57 Y CA 1.629 59.416 58.100 -0.522 0.000 1.163 57 Y CB -0.642 37.417 38.460 -0.669 0.000 0.988 57 Y HN 0.585 nan 8.280 nan 0.000 0.518 58 H N -0.030 118.603 119.070 -0.729 0.000 2.319 58 H HA -0.165 4.391 4.556 0.000 0.000 0.299 58 H C 1.429 176.642 175.328 -0.191 0.000 1.092 58 H CA 2.075 57.760 56.048 -0.605 0.000 1.302 58 H CB -0.046 29.568 29.762 -0.247 0.000 1.373 58 H HN 0.320 nan 8.280 nan 0.000 0.497 59 D N 0.485 120.905 120.400 0.033 0.000 2.092 59 D HA -0.117 4.523 4.640 0.000 0.000 0.193 59 D C 2.346 178.622 176.300 -0.039 0.000 0.994 59 D CA 1.372 55.409 54.000 0.061 0.000 0.828 59 D CB -0.743 40.118 40.800 0.101 0.000 0.963 59 D HN 0.459 nan 8.370 nan 0.000 0.450 60 A N 0.821 123.590 122.820 -0.085 0.000 1.915 60 A HA -0.171 4.149 4.320 0.000 0.000 0.220 60 A C 1.512 179.053 177.584 -0.071 0.000 1.198 60 A CA 1.155 53.135 52.037 -0.093 0.000 0.647 60 A CB -0.767 18.137 19.000 -0.161 0.000 0.825 60 A HN 0.211 nan 8.150 nan 0.000 0.456 64 K N 1.361 121.758 120.400 -0.004 0.000 2.380 64 K HA 0.174 4.494 4.320 0.000 0.000 0.267 64 K C -0.535 176.061 176.600 -0.007 0.000 0.990 64 K CA -0.146 56.136 56.287 -0.009 0.000 0.946 64 K CB 0.576 33.068 32.500 -0.015 0.000 0.937 64 K HN -0.124 nan 8.250 nan 0.000 0.491 65 D N 0.077 120.471 120.400 -0.010 0.000 2.304 65 D HA 0.497 5.137 4.640 0.000 0.000 0.250 65 D C 0.256 176.553 176.300 -0.006 0.000 1.107 65 D CA 0.227 54.221 54.000 -0.010 0.000 0.885 65 D CB 1.448 42.240 40.800 -0.012 0.000 1.192 65 D HN 0.720 nan 8.370 nan 0.000 0.436 66 G N -0.825 107.977 108.800 0.003 0.000 2.548 66 G HA2 0.487 4.447 3.960 0.000 0.000 0.301 66 G HA3 0.487 4.447 3.960 0.000 0.000 0.301 66 G C 0.736 175.655 174.900 0.031 0.000 1.349 66 G CA -0.156 44.955 45.100 0.018 0.000 0.792 66 G HN 0.635 nan 8.290 nan 0.000 0.481 67 G N -1.033 107.802 108.800 0.058 0.000 2.650 67 G HA2 0.277 4.237 3.960 0.000 0.000 0.214 67 G HA3 0.277 4.237 3.960 0.000 0.000 0.214 67 G C 0.610 175.570 174.900 0.099 0.000 1.136 67 G CA 0.291 45.435 45.100 0.073 0.000 0.789 67 G HN 0.437 nan 8.290 nan 0.000 0.536 68 L N 2.004 123.291 121.223 0.106 0.000 2.289 68 L HA 0.348 4.688 4.340 0.000 0.000 0.285 68 L C 0.861 177.762 176.870 0.052 0.000 1.049 68 L CA -0.867 54.041 54.840 0.114 0.000 0.804 68 L CB 1.602 43.732 42.059 0.119 0.000 1.195 68 L HN 0.049 nan 8.230 nan 0.000 0.428 69 T N -1.132 113.447 114.554 0.040 0.000 2.860 69 T HA 0.072 4.422 4.350 0.000 0.000 0.299 69 T C 1.251 175.934 174.700 -0.028 0.000 1.045 69 T CA -0.785 61.311 62.100 -0.006 0.000 1.071 69 T CB 1.412 70.279 68.868 -0.002 0.000 0.985 69 T HN 0.438 nan 8.240 nan 0.000 0.537 70 K N 1.784 122.107 120.400 -0.127 0.000 2.103 70 K HA -0.015 4.305 4.320 0.000 0.000 0.207 70 K C 2.618 179.203 176.600 -0.026 0.000 1.048 70 K CA 1.458 57.614 56.287 -0.220 0.000 0.930 70 K CB -1.393 30.662 32.500 -0.742 0.000 0.716 70 K HN 0.857 nan 8.250 nan 0.000 0.444 71 G N 0.954 109.769 108.800 0.025 0.000 2.421 71 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 71 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 71 G C 1.472 176.443 174.900 0.118 0.000 1.171 71 G CA 0.869 46.074 45.100 0.174 0.000 0.775 71 G HN 0.556 nan 8.290 nan 0.000 0.543 72 E N 0.133 120.379 120.200 0.077 0.000 2.118 72 E HA -0.109 4.241 4.350 0.000 0.000 0.195 72 E C 2.760 179.390 176.600 0.050 0.000 0.992 72 E CA 0.657 57.099 56.400 0.069 0.000 0.804 72 E CB -0.056 29.698 29.700 0.091 0.000 0.741 72 E HN 0.376 nan 8.360 nan 0.000 0.458 73 R N 0.713 121.247 120.500 0.056 0.000 2.092 73 R HA -0.027 4.313 4.340 0.000 0.000 0.231 73 R C 1.036 177.338 176.300 0.003 0.000 1.119 73 R CA 0.589 56.713 56.100 0.040 0.000 0.970 73 R CB -0.047 30.289 30.300 0.061 0.000 0.864 73 R HN 0.110 nan 8.270 nan 0.000 0.440 77 V N 1.411 121.113 119.914 -0.354 0.000 2.407 77 V HA -0.199 3.921 4.120 0.000 0.000 0.248 77 V C 2.276 178.147 176.094 -0.371 0.000 1.055 77 V CA 2.125 64.063 62.300 -0.604 0.000 1.049 77 V CB -0.343 30.753 31.823 -1.211 0.000 0.662 77 V HN 0.261 nan 8.190 nan 0.000 0.455 78 V N 0.215 119.984 119.914 -0.242 0.000 2.323 78 V HA -0.170 3.950 4.120 0.000 0.000 0.244 78 V C 2.709 178.729 176.094 -0.123 0.000 1.041 78 V CA 1.851 64.064 62.300 -0.144 0.000 1.025 78 V CB -1.075 30.697 31.823 -0.085 0.000 0.656 78 V HN 0.532 nan 8.190 nan 0.000 0.451 79 A N 0.933 123.668 122.820 -0.142 0.000 1.902 79 A HA -0.247 4.073 4.320 0.000 0.000 0.217 79 A C 2.508 179.999 177.584 -0.155 0.000 1.181 79 A CA 2.748 54.691 52.037 -0.156 0.000 0.623 79 A CB -1.032 17.790 19.000 -0.296 0.000 0.818 79 A HN 0.641 nan 8.150 nan 0.000 0.443 80 T N -3.339 111.110 114.554 -0.175 0.000 2.857 80 T HA -0.063 4.287 4.350 0.000 0.000 0.266 80 T C 1.981 176.620 174.700 -0.101 0.000 1.048 80 T CA 1.720 63.734 62.100 -0.142 0.000 1.139 80 T CB -0.524 68.259 68.868 -0.142 0.000 0.874 80 T HN 0.258 nan 8.240 nan 0.000 0.455 81 S N 1.760 117.396 115.700 -0.107 0.000 2.402 81 S HA 0.178 4.648 4.470 0.000 0.000 0.229 81 S C 2.585 177.158 174.600 -0.045 0.000 1.021 81 S CA 0.826 58.987 58.200 -0.065 0.000 0.974 81 S CB -0.748 62.413 63.200 -0.066 0.000 0.800 81 S HN 0.770 nan 8.310 nan 0.000 0.484 82 A N 1.750 124.540 122.820 -0.050 0.000 1.902 82 A HA 0.087 4.407 4.320 0.000 0.000 0.217 82 A C 2.358 179.932 177.584 -0.017 0.000 1.181 82 A CA 1.658 53.679 52.037 -0.026 0.000 0.623 82 A CB -1.088 17.903 19.000 -0.014 0.000 0.818 82 A HN 0.518 nan 8.150 nan 0.000 0.443 83 A N -0.161 122.643 122.820 -0.028 0.000 2.019 83 A HA -0.145 4.176 4.320 0.000 0.000 0.219 83 A C 1.631 179.199 177.584 -0.027 0.000 1.164 83 A CA 1.610 53.633 52.037 -0.024 0.000 0.644 83 A CB -0.442 18.534 19.000 -0.041 0.000 0.805 83 A HN 0.525 nan 8.150 nan 0.000 0.449 84 N N -0.286 118.395 118.700 -0.031 0.000 2.270 84 N HA 0.050 4.790 4.740 0.000 0.000 0.198 84 N C -0.410 175.092 175.510 -0.012 0.000 1.117 84 N CA 0.228 53.262 53.050 -0.026 0.000 0.845 84 N CB 0.050 38.517 38.487 -0.033 0.000 0.980 84 N HN 0.540 nan 8.380 nan 0.000 0.486 85 Q N -0.167 119.628 119.800 -0.008 0.000 2.435 85 Q HA -0.203 4.137 4.340 0.000 0.000 0.312 85 Q C -0.590 175.416 176.000 0.011 0.000 1.333 85 Q CA 0.346 56.150 55.803 0.002 0.000 0.883 85 Q CB -1.966 26.774 28.738 0.004 0.000 1.170 85 Q HN 0.404 nan 8.270 nan 0.000 0.443 86 C N 0.364 119.672 119.300 0.012 0.000 2.223 86 C HA 0.377 4.837 4.460 0.000 0.000 0.324 86 C C 1.672 176.691 174.990 0.048 0.000 1.196 86 C CA -0.790 58.249 59.018 0.036 0.000 1.628 86 C CB -0.137 27.627 27.740 0.040 0.000 2.229 86 C HN 0.715 nan 8.230 nan 0.000 0.486 87 L N 5.853 127.113 121.223 0.061 0.000 1.989 87 L HA -0.056 4.284 4.340 0.000 0.000 0.211 87 L C 1.920 178.814 176.870 0.040 0.000 1.071 87 L CA 2.330 57.201 54.840 0.052 0.000 0.749 87 L CB -1.334 40.772 42.059 0.078 0.000 0.890 87 L HN 0.879 nan 8.230 nan 0.000 0.431 88 Y N -0.479 119.826 120.300 0.009 0.000 2.097 88 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 88 Y C 2.649 178.533 175.900 -0.027 0.000 1.152 88 Y CA 2.212 60.316 58.100 0.008 0.000 1.136 88 Y CB -0.778 37.711 38.460 0.048 0.000 0.975 88 Y HN 0.321 nan 8.280 nan 0.000 0.498 89 C N -1.268 118.203 119.300 0.285 0.000 2.450 89 C HA -0.066 4.394 4.460 0.000 0.000 0.279 89 C C 2.777 177.796 174.990 0.049 0.000 1.335 89 C CA 0.757 59.943 59.018 0.280 0.000 1.749 89 C CB -1.093 26.790 27.740 0.237 0.000 1.963 89 C HN 0.483 nan 8.230 nan 0.000 0.501 90 V N 0.729 120.621 119.914 -0.037 0.000 2.270 90 V HA -0.184 3.936 4.120 0.000 0.000 0.245 90 V C 2.446 178.429 176.094 -0.185 0.000 1.043 90 V CA 2.075 64.321 62.300 -0.091 0.000 1.014 90 V CB -0.806 30.974 31.823 -0.072 0.000 0.645 90 V HN 0.417 nan 8.190 nan 0.000 0.447 91 V N 0.380 120.120 119.914 -0.289 0.000 2.261 91 V HA -0.263 3.857 4.120 0.000 0.000 0.246 91 V C 2.731 178.474 176.094 -0.585 0.000 1.047 91 V CA 2.178 64.189 62.300 -0.481 0.000 1.015 91 V CB -1.192 30.209 31.823 -0.704 0.000 0.642 91 V HN 0.556 nan 8.190 nan 0.000 0.446 92 A N -1.239 121.086 122.820 -0.825 0.000 1.902 92 A HA -0.225 4.095 4.320 0.000 0.000 0.217 92 A C 2.067 179.058 177.584 -0.988 0.000 1.181 92 A CA 1.756 52.904 52.037 -1.481 0.000 0.623 92 A CB -0.658 17.348 19.000 -1.656 0.000 0.818 92 A HN 0.715 nan 8.150 nan 0.000 0.443 93 H N -1.367 117.443 119.070 -0.433 0.000 2.562 93 H HA 0.051 4.607 4.556 0.000 0.000 0.267 93 H C 2.356 177.565 175.328 -0.199 0.000 0.959 93 H CA 0.676 56.572 56.048 -0.253 0.000 1.204 93 H CB -0.110 29.524 29.762 -0.213 0.000 1.430 93 H HN 0.534 nan 8.280 nan 0.000 0.545 94 G N 1.125 109.850 108.800 -0.125 0.000 2.418 94 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 94 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 94 G C 1.956 176.803 174.900 -0.089 0.000 1.158 94 G CA 1.022 46.064 45.100 -0.096 0.000 0.771 94 G HN 0.426 nan 8.290 nan 0.000 0.545 95 A N 1.038 123.783 122.820 -0.125 0.000 1.851 95 A HA -0.036 4.284 4.320 0.000 0.000 0.216 95 A C 2.420 179.968 177.584 -0.060 0.000 1.195 95 A CA 1.555 53.570 52.037 -0.036 0.000 0.622 95 A CB -0.493 18.575 19.000 0.114 0.000 0.831 95 A HN 0.372 nan 8.150 nan 0.000 0.444 96 I N -0.696 119.795 120.570 -0.131 0.000 2.208 96 I HA -0.249 3.921 4.170 0.000 0.000 0.245 96 I C 2.469 178.433 176.117 -0.255 0.000 1.097 96 I CA 1.406 62.549 61.300 -0.262 0.000 1.363 96 I CB -0.398 37.443 38.000 -0.265 0.000 1.051 96 I HN 0.439 nan 8.210 nan 0.000 0.413 97 L N 1.199 122.379 121.223 -0.072 0.000 2.012 97 L HA -0.209 4.131 4.340 0.000 0.000 0.210 97 L C 2.619 179.508 176.870 0.031 0.000 1.073 97 L CA 1.843 56.701 54.840 0.031 0.000 0.748 97 L CB -0.631 41.447 42.059 0.033 0.000 0.891 97 L HN 0.075 nan 8.230 nan 0.000 0.431 98 R N -0.536 119.964 120.500 0.000 0.000 2.127 98 R HA -0.128 4.212 4.340 0.000 0.000 0.238 98 R C 2.242 178.558 176.300 0.026 0.000 1.134 98 R CA 1.869 57.980 56.100 0.017 0.000 0.975 98 R CB -0.503 29.803 30.300 0.010 0.000 0.865 98 R HN 0.465 nan 8.270 nan 0.000 0.447 99 I N -0.703 119.860 120.570 -0.011 0.000 2.193 99 I HA -0.254 3.916 4.170 0.000 0.000 0.240 99 I C 1.848 178.026 176.117 0.103 0.000 1.084 99 I CA 1.103 62.404 61.300 0.000 0.000 1.365 99 I CB -0.336 37.606 38.000 -0.096 0.000 1.064 99 I HN 0.042 nan 8.210 nan 0.000 0.410 100 Y N 1.240 121.575 120.300 0.057 0.000 2.181 100 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 100 Y C 2.577 178.504 175.900 0.044 0.000 1.146 100 Y CA 0.921 59.053 58.100 0.053 0.000 1.164 100 Y CB -0.657 37.839 38.460 0.060 0.000 0.982 100 Y HN 0.195 nan 8.280 nan 0.000 0.515 101 E N 0.142 120.462 120.200 0.200 0.000 2.435 101 E HA -0.066 4.284 4.350 0.000 0.000 0.195 101 E C 0.346 177.000 176.600 0.090 0.000 1.029 101 E CA 0.318 56.791 56.400 0.122 0.000 0.865 101 E CB -0.111 29.646 29.700 0.095 0.000 0.833 101 E HN 0.380 nan 8.360 nan 0.000 0.510 102 K N 0.632 121.084 120.400 0.088 0.000 3.096 102 K HA -0.198 4.122 4.320 0.000 0.000 0.266 102 K C -0.457 176.173 176.600 0.050 0.000 1.043 102 K CA 0.632 56.958 56.287 0.064 0.000 0.758 102 K CB -1.237 31.301 32.500 0.062 0.000 1.260 102 K HN 0.012 nan 8.250 nan 0.000 0.481 103 K N -0.450 119.979 120.400 0.048 0.000 2.664 103 K HA 0.165 4.485 4.320 0.000 0.000 0.234 103 K C -2.220 174.400 176.600 0.032 0.000 0.980 103 K CA -1.961 54.349 56.287 0.039 0.000 0.996 103 K CB 1.720 34.245 32.500 0.041 0.000 1.190 103 K HN -0.254 nan 8.250 nan 0.000 0.479 104 P HA -0.103 nan 4.420 nan 0.000 0.222 104 P C 0.662 177.975 177.300 0.021 0.000 1.147 104 P CA 0.884 63.999 63.100 0.024 0.000 0.790 104 P CB 0.316 32.030 31.700 0.024 0.000 0.780 105 L N -1.930 119.306 121.223 0.022 0.000 2.416 105 L HA 0.036 4.376 4.340 0.000 0.000 0.216 105 L C 2.335 179.217 176.870 0.020 0.000 1.098 105 L CA 0.360 55.212 54.840 0.019 0.000 0.840 105 L CB -0.805 41.265 42.059 0.019 0.000 0.981 105 L HN -0.153 nan 8.230 nan 0.000 0.462 106 V N 0.716 120.644 119.914 0.024 0.000 2.407 106 V HA -0.252 3.868 4.120 0.000 0.000 0.248 106 V C 2.667 178.775 176.094 0.024 0.000 1.055 106 V CA 1.943 64.260 62.300 0.028 0.000 1.049 106 V CB -0.018 31.826 31.823 0.035 0.000 0.662 106 V HN 0.439 nan 8.190 nan 0.000 0.455 107 A N -0.623 122.206 122.820 0.015 0.000 1.969 107 A HA -0.218 4.102 4.320 0.000 0.000 0.218 107 A C 1.797 179.380 177.584 -0.001 0.000 1.169 107 A CA 2.000 54.038 52.037 0.002 0.000 0.635 107 A CB -0.605 18.386 19.000 -0.015 0.000 0.810 107 A HN 0.640 nan 8.150 nan 0.000 0.445 108 D N -0.723 119.679 120.400 0.004 0.000 2.183 108 D HA -0.067 4.573 4.640 0.000 0.000 0.203 108 D C 2.225 178.533 176.300 0.013 0.000 0.969 108 D CA 1.136 55.139 54.000 0.005 0.000 0.842 108 D CB -0.092 40.713 40.800 0.009 0.000 0.957 108 D HN 0.597 nan 8.370 nan 0.000 0.484 109 Q N -0.027 119.785 119.800 0.020 0.000 2.049 109 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 109 Q C 2.257 178.284 176.000 0.045 0.000 0.971 109 Q CA 0.737 56.555 55.803 0.025 0.000 0.833 109 Q CB -0.013 28.740 28.738 0.025 0.000 0.896 109 Q HN 0.137 nan 8.270 nan 0.000 0.434 110 V N 1.270 121.217 119.914 0.056 0.000 2.287 110 V HA -0.321 3.799 4.120 0.000 0.000 0.248 110 V C 2.280 178.418 176.094 0.073 0.000 1.053 110 V CA 1.998 64.351 62.300 0.088 0.000 1.027 110 V CB -0.998 30.857 31.823 0.052 0.000 0.646 110 V HN 0.440 nan 8.190 nan 0.000 0.447 111 A N -0.780 122.057 122.820 0.028 0.000 1.933 111 A HA -0.132 4.188 4.320 0.000 0.000 0.218 111 A C 2.331 179.930 177.584 0.026 0.000 1.175 111 A CA 2.161 54.206 52.037 0.012 0.000 0.628 111 A CB -0.461 18.532 19.000 -0.011 0.000 0.814 111 A HN 0.360 nan 8.150 nan 0.000 0.444 112 V N -0.451 119.479 119.914 0.028 0.000 2.341 112 V HA 0.031 4.151 4.120 0.000 0.000 0.240 112 V C 0.738 176.848 176.094 0.027 0.000 1.035 112 V CA 1.651 63.964 62.300 0.022 0.000 1.033 112 V CB -0.524 31.307 31.823 0.012 0.000 0.678 112 V HN 0.680 nan 8.190 nan 0.000 0.464 113 N N -0.725 117.991 118.700 0.025 0.000 2.701 113 N HA 0.122 4.862 4.740 0.000 0.000 0.258 113 N C 0.198 175.692 175.510 -0.026 0.000 1.262 113 N CA -0.534 52.512 53.050 -0.007 0.000 0.780 113 N CB 0.558 39.015 38.487 -0.051 0.000 1.380 113 N HN 0.363 nan 8.380 nan 0.000 0.548 114 Y N 2.144 122.433 120.300 -0.020 0.000 2.384 114 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 114 Y C 0.841 176.732 175.900 -0.015 0.000 1.152 114 Y CA 1.006 59.094 58.100 -0.019 0.000 1.258 114 Y CB -0.318 38.127 38.460 -0.026 0.000 0.979 114 Y HN 0.455 nan 8.280 nan 0.000 0.549 115 L N 0.186 120.949 121.223 -0.767 0.000 2.456 115 L HA -0.057 4.283 4.340 0.000 0.000 0.224 115 L C 1.425 178.155 176.870 -0.234 0.000 1.148 115 L CA 1.038 55.528 54.840 -0.582 0.000 0.825 115 L CB -0.303 41.439 42.059 -0.528 0.000 0.937 115 L HN 0.143 nan 8.230 nan 0.000 0.450 116 K N -0.182 120.129 120.400 -0.148 0.000 2.469 116 K HA 0.352 4.672 4.320 0.000 0.000 0.204 116 K C 0.310 176.893 176.600 -0.029 0.000 1.047 116 K CA -0.045 56.199 56.287 -0.072 0.000 1.072 116 K CB 0.903 33.366 32.500 -0.062 0.000 0.863 116 K HN 0.052 nan 8.250 nan 0.000 0.530 117 A N 1.198 124.013 122.820 -0.009 0.000 2.366 117 A HA 0.131 4.451 4.320 0.000 0.000 0.249 117 A C -0.014 177.583 177.584 0.022 0.000 1.084 117 A CA -0.037 52.014 52.037 0.024 0.000 0.794 117 A CB 0.194 19.231 19.000 0.063 0.000 1.034 117 A HN 0.094 nan 8.150 nan 0.000 0.491 118 D N 1.420 121.835 120.400 0.025 0.000 2.801 118 D HA 0.259 4.899 4.640 0.000 0.000 0.232 118 D C 0.048 176.366 176.300 0.031 0.000 1.128 118 D CA 0.581 54.595 54.000 0.023 0.000 1.003 118 D CB -0.522 40.291 40.800 0.021 0.000 1.110 118 D HN 0.527 nan 8.370 nan 0.000 0.477 119 I N -2.928 117.663 120.570 0.035 0.000 2.785 119 I HA 0.618 4.788 4.170 0.000 0.000 0.302 119 I C -2.726 173.412 176.117 0.035 0.000 1.069 119 I CA -2.637 58.688 61.300 0.042 0.000 1.045 119 I CB 1.955 39.991 38.000 0.060 0.000 1.236 119 I HN -0.317 nan 8.210 nan 0.000 0.429 120 P HA 0.317 nan 4.420 nan 0.000 0.272 120 P C -2.228 175.083 177.300 0.018 0.000 1.223 120 P CA -1.213 61.903 63.100 0.027 0.000 0.784 120 P CB 0.024 31.739 31.700 0.025 0.000 0.923 121 P HA -0.198 nan 4.420 nan 0.000 0.217 121 P C 1.511 178.691 177.300 -0.200 0.000 1.148 121 P CA 1.375 64.457 63.100 -0.029 0.000 0.834 121 P CB 0.042 31.780 31.700 0.063 0.000 0.783 122 R N -0.017 120.413 120.500 -0.117 0.000 2.073 122 R HA -0.162 4.178 4.340 0.000 0.000 0.234 122 R C 2.195 178.536 176.300 0.068 0.000 1.134 122 R CA 1.634 57.672 56.100 -0.103 0.000 0.952 122 R CB -0.428 29.873 30.300 0.001 0.000 0.850 122 R HN 0.229 nan 8.270 nan 0.000 0.433 123 Q N -0.391 119.453 119.800 0.074 0.000 2.172 123 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 123 Q C 2.185 178.225 176.000 0.066 0.000 0.964 123 Q CA 1.238 57.107 55.803 0.109 0.000 0.855 123 Q CB -0.089 28.701 28.738 0.088 0.000 0.918 123 Q HN 0.306 nan 8.270 nan 0.000 0.444 124 R N 0.915 121.446 120.500 0.051 0.000 2.081 124 R HA -0.072 4.268 4.340 0.000 0.000 0.235 124 R C 0.831 177.174 176.300 0.072 0.000 1.131 124 R CA 0.894 57.060 56.100 0.110 0.000 0.960 124 R CB -0.193 30.155 30.300 0.080 0.000 0.856 124 R HN 0.163 nan 8.270 nan 0.000 0.436 128 D N 0.865 121.227 120.400 -0.063 0.000 2.123 128 D HA -0.165 4.475 4.640 0.000 0.000 0.196 128 D C 1.705 177.987 176.300 -0.030 0.000 0.992 128 D CA 1.738 55.759 54.000 0.036 0.000 0.833 128 D CB 0.007 40.871 40.800 0.108 0.000 0.954 128 D HN 0.271 nan 8.370 nan 0.000 0.455 129 F N 1.502 121.348 119.950 -0.174 0.000 2.163 129 F HA -0.018 4.509 4.527 0.000 0.000 0.297 129 F C 2.200 177.867 175.800 -0.222 0.000 1.094 129 F CA 1.285 59.154 58.000 -0.219 0.000 1.290 129 F CB -0.267 38.565 39.000 -0.279 0.000 1.017 129 F HN -0.076 nan 8.300 nan 0.000 0.483 130 A N 0.692 123.353 122.820 -0.264 0.000 1.908 130 A HA -0.172 4.148 4.320 0.000 0.000 0.218 130 A C 2.235 179.614 177.584 -0.342 0.000 1.181 130 A CA 1.959 53.800 52.037 -0.327 0.000 0.627 130 A CB -1.283 17.582 19.000 -0.225 0.000 0.818 130 A HN 0.486 nan 8.150 nan 0.000 0.445 131 L N -0.846 120.199 121.223 -0.297 0.000 2.201 131 L HA -0.145 4.195 4.340 0.000 0.000 0.212 131 L C 2.536 179.282 176.870 -0.208 0.000 1.105 131 L CA 1.723 56.426 54.840 -0.229 0.000 0.775 131 L CB -0.228 41.721 42.059 -0.183 0.000 0.913 131 L HN 0.465 nan 8.230 nan 0.000 0.440 132 K N -0.256 119.986 120.400 -0.265 0.000 2.103 132 K HA -0.102 4.218 4.320 0.000 0.000 0.204 132 K C 1.957 178.360 176.600 -0.328 0.000 1.052 132 K CA 0.992 57.120 56.287 -0.265 0.000 0.945 132 K CB 0.149 32.484 32.500 -0.276 0.000 0.722 132 K HN 0.071 nan 8.250 nan 0.000 0.443 133 V N 0.933 120.558 119.914 -0.482 0.000 2.427 133 V HA -0.279 3.842 4.120 0.000 0.000 0.248 133 V C 2.509 178.445 176.094 -0.264 0.000 1.051 133 V CA 1.612 63.655 62.300 -0.428 0.000 1.048 133 V CB -0.420 31.068 31.823 -0.557 0.000 0.666 133 V HN 0.591 nan 8.190 nan 0.000 0.456 134 C N 0.269 119.423 119.300 -0.242 0.000 2.462 134 C HA -0.101 4.359 4.460 0.000 0.000 0.278 134 C C 2.750 177.669 174.990 -0.118 0.000 1.253 134 C CA 1.112 60.031 59.018 -0.166 0.000 1.713 134 C CB -0.749 26.894 27.740 -0.161 0.000 2.049 134 C HN 0.446 nan 8.230 nan 0.000 0.477 135 K N 0.064 120.398 120.400 -0.111 0.000 2.348 135 K HA 0.310 4.630 4.320 0.000 0.000 0.194 135 K C 0.676 177.261 176.600 -0.025 0.000 1.052 135 K CA 0.999 57.248 56.287 -0.062 0.000 1.004 135 K CB 0.318 32.787 32.500 -0.052 0.000 0.873 135 K HN 0.457 nan 8.250 nan 0.000 0.523 136 A N 1.274 124.059 122.820 -0.058 0.000 3.415 136 A HA 0.174 4.494 4.320 0.000 0.000 0.244 136 A C 0.917 178.413 177.584 -0.146 0.000 0.988 136 A CA -0.165 51.853 52.037 -0.032 0.000 0.991 136 A CB -0.147 18.789 19.000 -0.106 0.000 1.240 136 A HN 0.083 nan 8.150 nan 0.000 0.541 137 S N 0.648 116.304 115.700 -0.074 0.000 2.399 137 S HA -0.252 4.218 4.470 0.000 0.000 0.231 137 S C 1.820 176.365 174.600 -0.091 0.000 1.022 137 S CA 1.545 59.669 58.200 -0.126 0.000 0.983 137 S CB -0.946 62.188 63.200 -0.109 0.000 0.803 137 S HN 0.915 nan 8.310 nan 0.000 0.480 138 H N 1.484 120.514 119.070 -0.067 0.000 2.541 138 H HA 0.083 4.639 4.556 0.000 0.000 0.289 138 H C 0.960 176.274 175.328 -0.024 0.000 1.054 138 H CA 1.450 57.475 56.048 -0.038 0.000 1.250 138 H CB -0.466 29.275 29.762 -0.034 0.000 1.369 138 H HN 0.635 nan 8.280 nan 0.000 0.578 139 E N 1.010 120.851 120.200 -0.599 0.000 2.481 139 E HA 0.166 4.516 4.350 0.000 0.000 0.198 139 E C 0.047 176.540 176.600 -0.178 0.000 1.027 139 E CA -0.242 55.925 56.400 -0.389 0.000 0.900 139 E CB 0.955 30.382 29.700 -0.455 0.000 0.993 139 E HN 0.110 nan 8.360 nan 0.000 0.482 140 V N 3.746 123.577 119.914 -0.138 0.000 2.540 140 V HA -0.062 4.058 4.120 0.000 0.000 0.297 140 V C 0.210 176.339 176.094 0.058 0.000 1.024 140 V CA 0.200 62.467 62.300 -0.055 0.000 1.105 140 V CB -0.262 31.527 31.823 -0.058 0.000 0.938 140 V HN 0.382 nan 8.190 nan 0.000 0.482 141 N N 3.372 122.127 118.700 0.093 0.000 3.102 141 N HA 0.370 5.110 4.740 0.000 0.000 0.299 141 N C 0.399 176.077 175.510 0.281 0.000 1.482 141 N CA -0.934 52.211 53.050 0.159 0.000 0.785 141 N CB 0.740 39.274 38.487 0.078 0.000 1.680 141 N HN 0.220 nan 8.380 nan 0.000 0.594 142 E N -0.416 119.929 120.200 0.241 0.000 2.268 142 E HA -0.053 4.297 4.350 0.000 0.000 0.195 142 E C 1.457 178.185 176.600 0.213 0.000 0.995 142 E CA 1.182 57.744 56.400 0.271 0.000 0.836 142 E CB -0.523 29.256 29.700 0.130 0.000 0.763 142 E HN 0.680 nan 8.360 nan 0.000 0.491 143 A N 1.490 124.388 122.820 0.130 0.000 2.067 143 A HA -0.152 4.168 4.320 0.000 0.000 0.219 143 A C 1.711 179.334 177.584 0.065 0.000 1.158 143 A CA 1.230 53.318 52.037 0.084 0.000 0.661 143 A CB -0.089 18.944 19.000 0.055 0.000 0.801 143 A HN 0.047 nan 8.150 nan 0.000 0.452 144 D N -0.386 120.042 120.400 0.046 0.000 2.091 144 D HA -0.098 4.542 4.640 0.000 0.000 0.199 144 D C 1.557 177.732 176.300 -0.208 0.000 0.980 144 D CA 1.117 55.087 54.000 -0.050 0.000 0.831 144 D CB -0.510 40.271 40.800 -0.030 0.000 0.987 144 D HN 0.461 nan 8.370 nan 0.000 0.460 145 F N 1.501 121.404 119.950 -0.080 0.000 2.154 145 F HA -0.140 4.387 4.527 0.000 0.000 0.301 145 F C 2.482 178.227 175.800 -0.091 0.000 1.087 145 F CA 1.024 58.922 58.000 -0.169 0.000 1.274 145 F CB -0.373 38.572 39.000 -0.091 0.000 1.009 145 F HN -0.016 nan 8.300 nan 0.000 0.485 146 E N -0.106 120.171 120.200 0.127 0.000 2.208 146 E HA -0.101 4.249 4.350 0.000 0.000 0.193 146 E C 2.301 178.934 176.600 0.055 0.000 0.988 146 E CA 0.698 57.147 56.400 0.082 0.000 0.828 146 E CB -0.108 29.636 29.700 0.073 0.000 0.763 146 E HN 0.329 nan 8.360 nan 0.000 0.478 147 A N 0.581 123.428 122.820 0.045 0.000 1.930 147 A HA -0.126 4.194 4.320 0.000 0.000 0.217 147 A C 2.068 179.746 177.584 0.156 0.000 1.175 147 A CA 0.861 52.944 52.037 0.077 0.000 0.627 147 A CB -0.461 18.583 19.000 0.074 0.000 0.815 147 A HN 0.238 nan 8.150 nan 0.000 0.443 148 L N -1.112 120.161 121.223 0.082 0.000 2.056 148 L HA -0.143 4.197 4.340 0.000 0.000 0.207 148 L C 2.820 179.861 176.870 0.286 0.000 1.078 148 L CA 1.220 56.160 54.840 0.167 0.000 0.749 148 L CB -0.492 41.475 42.059 -0.155 0.000 0.901 148 L HN 0.332 nan 8.230 nan 0.000 0.433 149 R N -0.201 120.390 120.500 0.152 0.000 2.120 149 R HA -0.138 4.202 4.340 0.000 0.000 0.234 149 R C 2.271 178.608 176.300 0.062 0.000 1.123 149 R CA 1.420 57.591 56.100 0.118 0.000 0.975 149 R CB -0.337 30.010 30.300 0.078 0.000 0.866 149 R HN 0.275 nan 8.270 nan 0.000 0.446 150 E N -0.235 119.973 120.200 0.013 0.000 2.204 150 E HA -0.125 4.225 4.350 0.000 0.000 0.195 150 E C 1.315 177.792 176.600 -0.205 0.000 0.990 150 E CA 0.876 57.209 56.400 -0.111 0.000 0.821 150 E CB -0.301 29.290 29.700 -0.180 0.000 0.750 150 E HN 0.540 nan 8.360 nan 0.000 0.477 151 H N -1.334 117.785 119.070 0.081 0.000 2.526 151 H HA 0.305 4.861 4.556 0.000 0.000 0.274 151 H C 1.676 176.939 175.328 -0.109 0.000 0.999 151 H CA 0.647 56.720 56.048 0.043 0.000 1.157 151 H CB 0.598 30.459 29.762 0.164 0.000 1.407 151 H HN 0.457 nan 8.280 nan 0.000 0.568 152 G N 0.613 109.405 108.800 -0.013 0.000 2.157 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 152 G C -0.029 174.773 174.900 -0.164 0.000 0.979 152 G CA -0.216 44.818 45.100 -0.109 0.000 0.650 152 G HN 0.195 nan 8.290 nan 0.000 0.529 153 F N 1.212 121.188 119.950 0.043 0.000 2.368 153 F HA 0.651 5.178 4.527 0.000 0.000 0.308 153 F C 1.329 177.140 175.800 0.018 0.000 1.198 153 F CA 0.622 58.637 58.000 0.025 0.000 1.130 153 F CB 1.055 40.061 39.000 0.009 0.000 1.300 153 F HN 0.216 nan 8.300 nan 0.000 0.537 154 T N -3.067 111.642 114.554 0.257 0.000 2.926 154 T HA 0.314 4.664 4.350 0.000 0.000 0.289 154 T C 0.203 174.992 174.700 0.148 0.000 1.054 154 T CA -0.809 61.378 62.100 0.145 0.000 1.015 154 T CB 1.509 70.434 68.868 0.094 0.000 1.167 154 T HN 0.384 nan 8.240 nan 0.000 0.526 155 D N 0.154 120.618 120.400 0.107 0.000 2.264 155 D HA -0.033 4.607 4.640 0.000 0.000 0.208 155 D C 1.840 178.235 176.300 0.158 0.000 0.966 155 D CA 0.785 54.858 54.000 0.122 0.000 0.864 155 D CB 0.112 40.932 40.800 0.034 0.000 0.933 155 D HN 0.575 nan 8.370 nan 0.000 0.499 156 E N 0.654 120.922 120.200 0.113 0.000 2.107 156 E HA -0.110 4.240 4.350 0.000 0.000 0.191 156 E C 1.379 178.080 176.600 0.168 0.000 0.982 156 E CA 0.664 57.127 56.400 0.104 0.000 0.809 156 E CB -0.057 29.650 29.700 0.011 0.000 0.756 156 E HN 0.323 nan 8.360 nan 0.000 0.459 157 D N 0.907 121.404 120.400 0.163 0.000 2.117 157 D HA -0.119 4.521 4.640 0.000 0.000 0.197 157 D C 1.831 178.197 176.300 0.109 0.000 0.987 157 D CA 1.414 55.520 54.000 0.177 0.000 0.829 157 D CB -0.250 40.736 40.800 0.312 0.000 0.961 157 D HN 0.145 nan 8.370 nan 0.000 0.460 158 A N 0.825 123.691 122.820 0.076 0.000 1.930 158 A HA -0.167 4.153 4.320 0.000 0.000 0.217 158 A C 2.091 179.832 177.584 0.262 0.000 1.175 158 A CA 1.065 53.086 52.037 -0.027 0.000 0.627 158 A CB -1.044 17.905 19.000 -0.085 0.000 0.815 158 A HN 0.407 nan 8.150 nan 0.000 0.443 159 W N 1.548 122.940 121.300 0.153 0.000 2.333 159 W HA -0.196 4.464 4.660 0.000 0.000 0.316 159 W C 1.211 177.806 176.519 0.126 0.000 1.215 159 W CA 2.246 59.688 57.345 0.162 0.000 1.278 159 W CB -0.668 28.852 29.460 0.101 0.000 1.154 159 W HN 0.427 nan 8.180 nan 0.000 0.486 160 D N 0.569 121.239 120.400 0.449 0.000 2.116 160 D HA -0.237 4.403 4.640 0.000 0.000 0.193 160 D C 2.158 178.560 176.300 0.171 0.000 0.998 160 D CA 2.316 56.488 54.000 0.288 0.000 0.836 160 D CB -0.783 40.135 40.800 0.198 0.000 0.951 160 D HN 0.263 nan 8.370 nan 0.000 0.449 161 I N 1.047 121.702 120.570 0.143 0.000 2.163 161 I HA -0.280 3.890 4.170 0.000 0.000 0.243 161 I C 2.491 178.656 176.117 0.080 0.000 1.085 161 I CA 1.299 62.660 61.300 0.102 0.000 1.347 161 I CB -0.244 37.833 38.000 0.129 0.000 1.044 161 I HN -0.061 nan 8.210 nan 0.000 0.408 162 A N 0.501 123.398 122.820 0.128 0.000 1.930 162 A HA -0.086 4.234 4.320 0.000 0.000 0.217 162 A C 2.506 180.036 177.584 -0.089 0.000 1.175 162 A CA 1.681 53.697 52.037 -0.034 0.000 0.627 162 A CB -0.746 18.244 19.000 -0.017 0.000 0.815 162 A HN 0.436 nan 8.150 nan 0.000 0.443 163 A N -0.074 122.715 122.820 -0.051 0.000 1.898 163 A HA -0.012 4.308 4.320 0.000 0.000 0.216 163 A C 2.097 179.686 177.584 0.008 0.000 1.181 163 A CA 1.364 53.382 52.037 -0.033 0.000 0.620 163 A CB -0.529 18.538 19.000 0.113 0.000 0.819 163 A HN 0.478 nan 8.150 nan 0.000 0.442 164 I N -0.419 120.191 120.570 0.066 0.000 2.179 164 I HA -0.229 3.941 4.170 0.000 0.000 0.242 164 I C 2.624 178.844 176.117 0.172 0.000 1.088 164 I CA 1.781 63.174 61.300 0.155 0.000 1.357 164 I CB -0.658 37.428 38.000 0.143 0.000 1.051 164 I HN 0.256 nan 8.210 nan 0.000 0.409 165 T N 0.875 115.449 114.554 0.033 0.000 2.684 165 T HA -0.209 4.141 4.350 0.000 0.000 0.267 165 T C 2.071 176.736 174.700 -0.059 0.000 1.036 165 T CA 1.568 63.647 62.100 -0.035 0.000 1.148 165 T CB -0.443 68.344 68.868 -0.135 0.000 0.863 165 T HN 0.482 nan 8.240 nan 0.000 0.436 166 A N 1.198 123.960 122.820 -0.096 0.000 1.865 166 A HA -0.099 4.221 4.320 0.000 0.000 0.217 166 A C 2.063 179.539 177.584 -0.180 0.000 1.191 166 A CA 1.785 53.738 52.037 -0.140 0.000 0.623 166 A CB -1.093 17.815 19.000 -0.153 0.000 0.826 166 A HN 0.490 nan 8.150 nan 0.000 0.444 167 F N -0.630 119.100 119.950 -0.368 0.000 2.134 167 F HA -0.096 4.431 4.527 0.000 0.000 0.299 167 F C 1.812 177.281 175.800 -0.553 0.000 1.097 167 F CA 1.504 59.147 58.000 -0.594 0.000 1.264 167 F CB -0.349 38.165 39.000 -0.809 0.000 1.001 167 F HN 0.186 nan 8.300 nan 0.000 0.479 168 F N 0.553 120.320 119.950 -0.306 0.000 2.365 168 F HA 0.051 4.578 4.527 0.000 0.000 0.300 168 F C 2.613 178.229 175.800 -0.307 0.000 1.090 168 F CA 1.127 58.922 58.000 -0.342 0.000 1.408 168 F CB -1.254 37.627 39.000 -0.197 0.000 1.060 168 F HN 0.054 nan 8.300 nan 0.000 0.534 169 G N 0.017 108.737 108.800 -0.134 0.000 2.422 169 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 169 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 169 G C 1.750 176.525 174.900 -0.209 0.000 1.146 169 G CA 0.710 45.724 45.100 -0.143 0.000 0.769 169 G HN 0.415 nan 8.290 nan 0.000 0.547 170 L N 0.191 121.204 121.223 -0.350 0.000 2.072 170 L HA 0.007 4.347 4.340 0.000 0.000 0.205 170 L C 2.895 179.573 176.870 -0.321 0.000 1.079 170 L CA 1.680 56.308 54.840 -0.354 0.000 0.752 170 L CB -0.337 41.425 42.059 -0.495 0.000 0.906 170 L HN 0.317 nan 8.230 nan 0.000 0.436 171 S N 0.250 115.666 115.700 -0.474 0.000 2.343 171 S HA -0.260 4.210 4.470 0.000 0.000 0.219 171 S C 1.636 176.175 174.600 -0.103 0.000 1.033 171 S CA 2.077 60.138 58.200 -0.231 0.000 1.014 171 S CB -0.555 62.465 63.200 -0.299 0.000 0.915 171 S HN 0.612 nan 8.310 nan 0.000 0.435 172 N N 0.559 119.220 118.700 -0.064 0.000 2.069 172 N HA -0.147 4.593 4.740 0.000 0.000 0.196 172 N C 1.018 176.499 175.510 -0.047 0.000 1.024 172 N CA 1.021 54.058 53.050 -0.022 0.000 0.869 172 N CB -0.170 38.301 38.487 -0.027 0.000 1.035 172 N HN 0.381 nan 8.380 nan 0.000 0.434 176 N N 1.093 119.789 118.700 -0.006 0.000 2.166 176 N HA -0.090 4.650 4.740 0.000 0.000 0.186 176 N C 1.601 177.122 175.510 0.017 0.000 1.019 176 N CA 2.199 55.257 53.050 0.013 0.000 0.856 176 N CB -0.502 37.989 38.487 0.006 0.000 0.993 176 N HN 0.600 nan 8.380 nan 0.000 0.426 177 T N 1.801 116.358 114.554 0.005 0.000 2.737 177 T HA -0.037 4.313 4.350 0.000 0.000 0.265 177 T C 1.892 176.637 174.700 0.075 0.000 1.038 177 T CA 1.072 63.189 62.100 0.029 0.000 1.144 177 T CB -0.180 68.692 68.868 0.007 0.000 0.866 177 T HN 0.462 nan 8.240 nan 0.000 0.434 178 I N -0.480 120.127 120.570 0.062 0.000 3.428 178 I HA 0.379 4.549 4.170 0.000 0.000 0.286 178 I C 1.140 177.317 176.117 0.100 0.000 1.287 178 I CA 0.046 61.427 61.300 0.134 0.000 1.396 178 I CB -1.160 36.893 38.000 0.088 0.000 1.062 178 I HN 0.305 nan 8.210 nan 0.000 0.471 182 P HA 0.094 nan 4.420 nan 0.000 0.271 182 P C -0.997 176.506 177.300 0.338 0.000 1.226 182 P CA -0.234 62.944 63.100 0.130 0.000 0.765 182 P CB 0.462 32.088 31.700 -0.124 0.000 0.835 183 N N 2.512 121.437 118.700 0.376 0.000 2.356 183 N HA -0.065 4.675 4.740 0.000 0.000 0.252 183 N C 0.971 176.566 175.510 0.143 0.000 1.241 183 N CA 0.525 53.677 53.050 0.169 0.000 0.861 183 N CB -0.145 38.295 38.487 -0.077 0.000 1.075 183 N HN 0.351 nan 8.380 nan 0.000 0.461 184 D N 1.510 121.928 120.400 0.030 0.000 2.158 184 D HA -0.167 4.473 4.640 0.000 0.000 0.197 184 D C 1.157 177.472 176.300 0.026 0.000 0.995 184 D CA 1.339 55.364 54.000 0.041 0.000 0.846 184 D CB 0.014 40.750 40.800 -0.107 0.000 0.941 184 D HN 0.600 nan 8.370 nan 0.000 0.456 185 E N -0.448 119.546 120.200 -0.343 0.000 2.118 185 E HA -0.139 4.211 4.350 0.000 0.000 0.195 185 E C 1.795 178.283 176.600 -0.186 0.000 0.992 185 E CA 0.581 56.721 56.400 -0.434 0.000 0.804 185 E CB -0.312 28.780 29.700 -1.013 0.000 0.741 185 E HN 0.310 nan 8.360 nan 0.000 0.458 186 F N -0.376 119.521 119.950 -0.089 0.000 2.161 186 F HA -0.142 4.385 4.527 0.000 0.000 0.300 186 F C 1.743 177.469 175.800 -0.123 0.000 1.089 186 F CA 0.828 58.764 58.000 -0.108 0.000 1.282 186 F CB -0.689 38.174 39.000 -0.227 0.000 1.010 186 F HN 0.021 nan 8.300 nan 0.000 0.485 187 F N -0.633 119.365 119.950 0.080 0.000 2.161 187 F HA -0.124 4.403 4.527 0.000 0.000 0.300 187 F C 1.390 177.197 175.800 0.011 0.000 1.089 187 F CA 0.676 58.692 58.000 0.026 0.000 1.282 187 F CB -0.640 38.356 39.000 -0.006 0.000 1.010 187 F HN -0.092 nan 8.300 nan 0.000 0.485 191 R N -0.111 120.407 120.500 0.029 0.000 2.119 191 R HA 0.216 4.556 4.340 0.000 0.000 0.222 191 R C 0.281 176.596 176.300 0.025 0.000 1.088 191 R CA 0.756 56.873 56.100 0.028 0.000 0.984 191 R CB 0.341 30.660 30.300 0.032 0.000 0.884 191 R HN 0.218 nan 8.270 nan 0.000 0.447 192 V N 3.295 123.224 119.914 0.024 0.000 2.357 192 V HA 0.242 4.362 4.120 0.000 0.000 0.284 192 V C -2.109 173.999 176.094 0.023 0.000 1.018 192 V CA -2.087 60.226 62.300 0.022 0.000 0.841 192 V CB 1.288 33.122 31.823 0.019 0.000 0.991 192 V HN 0.064 nan 8.190 nan 0.000 0.437 193 P HA 0.266 nan 4.420 nan 0.000 0.265 193 P C 0.217 177.532 177.300 0.024 0.000 1.187 193 P CA 0.333 63.448 63.100 0.025 0.000 0.766 193 P CB 0.312 32.026 31.700 0.023 0.000 0.820 194 K N 0.000 120.416 120.400 0.027 0.000 2.780 194 K HA 0.000 4.320 4.320 0.000 0.000 0.191 194 K CA 0.000 56.303 56.287 0.026 0.000 0.838 194 K CB 0.000 32.519 32.500 0.031 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543