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 1yg2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLPHVILTVL STRDATGYDI TKEFSASIGY FWKASHQQVY RELNKMGEQG DATA SEQUENCE LVTCVLEXXX XXXXXXVYSI TQAGRSALGE WFDQPTAHPT VRDEFSAKLM DATA SEQUENCE ACSVQSAEPY RLQLAELVEE SRKLVAHYQE IEAAYYANPA VLDKQQRLER DATA SEQUENCE LTLRRNLLVR QAWIQWADEV LAELNAMA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.321 174.600 -0.465 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.308 63.200 0.180 0.000 0.593 3 L N 2.656 123.707 121.223 -0.287 0.000 2.021 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 3 L C -0.748 175.871 176.870 -0.417 0.000 1.074 3 L CA 2.666 57.277 54.840 -0.382 0.000 0.760 3 L CB -1.592 40.437 42.059 -0.049 0.000 0.889 3 L HN 0.680 nan 8.230 nan 0.000 0.433 4 P HA -0.175 nan 4.420 nan 0.000 0.218 4 P C 1.025 177.946 177.300 -0.631 0.000 1.149 4 P CA 1.859 64.660 63.100 -0.499 0.000 0.817 4 P CB -0.291 31.101 31.700 -0.513 0.000 0.785 5 H N -0.788 117.908 119.070 -0.623 0.000 2.428 5 H HA -0.024 4.531 4.556 -0.000 0.000 0.296 5 H C 2.047 176.952 175.328 -0.706 0.000 1.062 5 H CA 0.712 56.231 56.048 -0.881 0.000 1.350 5 H CB -0.892 27.701 29.762 -1.949 0.000 1.403 5 H HN -0.105 nan 8.280 nan 0.000 0.533 6 V N 0.704 120.282 119.914 -0.560 0.000 2.407 6 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 6 V C 2.176 178.140 176.094 -0.217 0.000 1.055 6 V CA 1.667 63.740 62.300 -0.379 0.000 1.049 6 V CB -0.375 31.100 31.823 -0.580 0.000 0.662 6 V HN 0.406 nan 8.190 nan 0.000 0.455 7 I N -0.710 119.751 120.570 -0.181 0.000 2.286 7 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 7 I C 2.271 178.312 176.117 -0.127 0.000 1.104 7 I CA 1.269 62.511 61.300 -0.095 0.000 1.397 7 I CB -0.267 37.652 38.000 -0.135 0.000 1.072 7 I HN 0.231 nan 8.210 nan 0.000 0.417 8 L N 0.219 121.337 121.223 -0.176 0.000 2.083 8 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 8 L C 2.621 179.451 176.870 -0.067 0.000 1.083 8 L CA 1.475 56.243 54.840 -0.120 0.000 0.752 8 L CB -0.986 40.993 42.059 -0.133 0.000 0.899 8 L HN 0.290 nan 8.230 nan 0.000 0.433 9 T N -0.431 114.082 114.554 -0.068 0.000 2.684 9 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 9 T C 2.026 176.713 174.700 -0.021 0.000 1.036 9 T CA 1.429 63.523 62.100 -0.011 0.000 1.148 9 T CB -0.293 68.590 68.868 0.024 0.000 0.863 9 T HN 0.073 nan 8.240 nan 0.000 0.436 10 V N 1.695 121.583 119.914 -0.043 0.000 2.255 10 V HA -0.151 3.968 4.120 -0.000 0.000 0.247 10 V C 2.479 178.562 176.094 -0.019 0.000 1.051 10 V CA 1.638 63.916 62.300 -0.037 0.000 1.018 10 V CB -0.744 31.049 31.823 -0.050 0.000 0.641 10 V HN 0.454 nan 8.190 nan 0.000 0.445 11 L N -0.056 121.154 121.223 -0.021 0.000 2.362 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 11 L C 2.439 179.307 176.870 -0.003 0.000 1.134 11 L CA 1.016 55.854 54.840 -0.004 0.000 0.807 11 L CB -0.551 41.506 42.059 -0.003 0.000 0.927 11 L HN 0.294 nan 8.230 nan 0.000 0.447 12 S N -0.800 114.894 115.700 -0.010 0.000 2.447 12 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 12 S C 2.073 176.667 174.600 -0.009 0.000 1.006 12 S CA 1.619 59.814 58.200 -0.010 0.000 0.957 12 S CB -0.196 62.996 63.200 -0.013 0.000 0.773 12 S HN 0.662 nan 8.310 nan 0.000 0.507 13 T N 0.580 115.131 114.554 -0.006 0.000 2.939 13 T HA 0.155 4.505 4.350 -0.000 0.000 0.254 13 T C 0.612 175.313 174.700 0.001 0.000 1.041 13 T CA -0.155 61.943 62.100 -0.004 0.000 1.142 13 T CB -0.069 68.798 68.868 -0.002 0.000 0.874 13 T HN 0.567 nan 8.240 nan 0.000 0.452 14 R N -0.016 120.487 120.500 0.006 0.000 2.690 14 R HA 0.468 4.807 4.340 -0.000 0.000 0.269 14 R C -2.108 174.205 176.300 0.020 0.000 1.037 14 R CA -1.035 55.072 56.100 0.012 0.000 0.877 14 R CB 0.459 30.767 30.300 0.012 0.000 1.255 14 R HN -0.095 nan 8.270 nan 0.000 0.467 15 D N 0.364 120.779 120.400 0.026 0.000 2.368 15 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 15 D C -0.312 176.019 176.300 0.051 0.000 1.169 15 D CA 0.446 54.471 54.000 0.042 0.000 0.906 15 D CB 1.482 42.301 40.800 0.033 0.000 1.187 15 D HN 0.690 nan 8.370 nan 0.000 0.435 16 A N 0.395 123.266 122.820 0.086 0.000 2.604 16 A HA 0.530 4.850 4.320 -0.000 0.000 0.295 16 A C 0.002 177.685 177.584 0.166 0.000 1.067 16 A CA -0.804 51.288 52.037 0.093 0.000 0.683 16 A CB 1.134 20.174 19.000 0.067 0.000 1.281 16 A HN 0.493 nan 8.150 nan 0.000 0.407 17 T N -0.897 113.743 114.554 0.142 0.000 2.788 17 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 17 T C 1.432 176.302 174.700 0.283 0.000 1.007 17 T CA 0.354 62.572 62.100 0.197 0.000 1.005 17 T CB 0.972 69.911 68.868 0.120 0.000 1.012 17 T HN 1.653 nan 8.240 nan 0.000 0.530 18 G N -0.885 108.163 108.800 0.413 0.000 2.470 18 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 18 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 18 G C 1.417 176.445 174.900 0.213 0.000 1.121 18 G CA 1.010 46.344 45.100 0.392 0.000 0.766 18 G HN 1.031 nan 8.290 nan 0.000 0.553 19 Y N 0.472 120.894 120.300 0.203 0.000 2.269 19 Y HA 0.008 4.557 4.550 -0.000 0.000 0.294 19 Y C 2.553 178.496 175.900 0.071 0.000 1.120 19 Y CA 1.301 59.490 58.100 0.149 0.000 1.159 19 Y CB -0.670 37.879 38.460 0.148 0.000 1.024 19 Y HN 0.284 nan 8.280 nan 0.000 0.532 20 D N 0.359 120.801 120.400 0.070 0.000 2.104 20 D HA -0.179 4.460 4.640 -0.000 0.000 0.194 20 D C 2.077 178.383 176.300 0.010 0.000 0.994 20 D CA 1.900 55.925 54.000 0.042 0.000 0.830 20 D CB -0.340 40.489 40.800 0.049 0.000 0.959 20 D HN 0.642 nan 8.370 nan 0.000 0.452 21 I N 1.221 121.788 120.570 -0.005 0.000 2.179 21 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 21 I C 2.655 178.754 176.117 -0.030 0.000 1.088 21 I CA 1.652 62.936 61.300 -0.026 0.000 1.357 21 I CB -0.660 37.286 38.000 -0.089 0.000 1.051 21 I HN 0.083 nan 8.210 nan 0.000 0.409 22 T N -0.775 113.646 114.554 -0.221 0.000 2.915 22 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 22 T C 2.097 176.669 174.700 -0.213 0.000 1.071 22 T CA 1.510 63.321 62.100 -0.482 0.000 1.132 22 T CB -0.541 67.683 68.868 -1.075 0.000 0.878 22 T HN 0.403 nan 8.240 nan 0.000 0.479 23 K N 1.571 121.942 120.400 -0.048 0.000 2.211 23 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 23 K C 2.193 178.791 176.600 -0.004 0.000 1.050 23 K CA 1.345 57.650 56.287 0.030 0.000 0.945 23 K CB -0.758 31.765 32.500 0.039 0.000 0.732 23 K HN 0.534 nan 8.250 nan 0.000 0.451 24 E N -0.368 119.811 120.200 -0.035 0.000 2.072 24 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 24 E C 1.815 178.289 176.600 -0.211 0.000 0.985 24 E CA 0.935 57.255 56.400 -0.134 0.000 0.801 24 E CB -0.345 29.243 29.700 -0.188 0.000 0.750 24 E HN 0.649 nan 8.360 nan 0.000 0.452 25 F N 1.517 121.356 119.950 -0.185 0.000 2.365 25 F HA -0.116 4.410 4.527 -0.000 0.000 0.300 25 F C 2.411 178.147 175.800 -0.107 0.000 1.090 25 F CA 1.294 59.190 58.000 -0.174 0.000 1.408 25 F CB -0.121 38.764 39.000 -0.192 0.000 1.060 25 F HN -0.027 nan 8.300 nan 0.000 0.534 26 S N -1.641 114.117 115.700 0.098 0.000 2.556 26 S HA 0.585 5.055 4.470 -0.000 0.000 0.216 26 S C 0.791 175.401 174.600 0.016 0.000 0.970 26 S CA 0.070 58.330 58.200 0.100 0.000 0.912 26 S CB -0.180 63.129 63.200 0.181 0.000 0.790 26 S HN 0.156 nan 8.310 nan 0.000 0.504 27 A N 2.353 125.119 122.820 -0.089 0.000 3.474 27 A HA 0.719 5.039 4.320 -0.000 0.000 0.187 27 A C 1.841 179.125 177.584 -0.499 0.000 1.195 27 A CA 0.357 52.289 52.037 -0.175 0.000 1.405 27 A CB -0.837 18.088 19.000 -0.125 0.000 1.629 27 A HN 0.546 nan 8.150 nan 0.000 0.632 28 S N 0.149 115.507 115.700 -0.571 0.000 2.387 28 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 28 S C 1.740 175.878 174.600 -0.770 0.000 1.035 28 S CA 1.949 59.570 58.200 -0.966 0.000 1.014 28 S CB -0.890 62.155 63.200 -0.258 0.000 0.836 28 S HN 0.456 nan 8.310 nan 0.000 0.466 29 I N 2.128 122.378 120.570 -0.532 0.000 2.454 29 I HA -0.058 4.112 4.170 -0.000 0.000 0.254 29 I C 2.723 178.374 176.117 -0.777 0.000 1.156 29 I CA 0.986 61.849 61.300 -0.729 0.000 1.433 29 I CB -0.960 36.464 38.000 -0.959 0.000 1.082 29 I HN 0.517 nan 8.210 nan 0.000 0.432 30 G N -0.229 108.287 108.800 -0.474 0.000 2.625 30 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 30 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 30 G C 1.351 176.237 174.900 -0.023 0.000 1.132 30 G CA 0.171 45.154 45.100 -0.196 0.000 0.782 30 G HN 0.450 nan 8.290 nan 0.000 0.538 31 Y N -0.583 119.690 120.300 -0.046 0.000 2.439 31 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 31 Y C 1.935 177.889 175.900 0.089 0.000 1.130 31 Y CA 0.610 58.711 58.100 0.001 0.000 1.254 31 Y CB 0.040 38.496 38.460 -0.005 0.000 1.000 31 Y HN 0.389 nan 8.280 nan 0.000 0.554 32 F N -5.110 114.937 119.950 0.162 0.000 2.925 32 F HA 0.313 4.840 4.527 -0.000 0.000 0.359 32 F C -0.354 175.577 175.800 0.219 0.000 1.038 32 F CA -0.853 57.240 58.000 0.155 0.000 1.130 32 F CB 0.232 39.327 39.000 0.159 0.000 1.093 32 F HN -0.161 nan 8.300 nan 0.000 0.561 33 W N 3.910 124.854 121.300 -0.594 0.000 2.884 33 W HA 0.396 5.056 4.660 -0.000 0.000 0.336 33 W C -1.460 174.971 176.519 -0.147 0.000 1.038 33 W CA -0.923 56.238 57.345 -0.307 0.000 1.247 33 W CB 1.668 30.886 29.460 -0.403 0.000 1.351 33 W HN -0.285 nan 8.180 nan 0.000 0.446 34 K N 4.470 124.766 120.400 -0.173 0.000 2.262 34 K HA 0.629 4.949 4.320 -0.000 0.000 0.282 34 K C -1.117 175.525 176.600 0.071 0.000 1.066 34 K CA 0.179 56.457 56.287 -0.016 0.000 0.901 34 K CB 0.965 33.418 32.500 -0.079 0.000 1.089 34 K HN 0.477 nan 8.250 nan 0.000 0.476 35 A N 2.692 125.626 122.820 0.190 0.000 2.547 35 A HA 0.399 4.719 4.320 -0.000 0.000 0.297 35 A C -0.640 176.934 177.584 -0.016 0.000 1.056 35 A CA -0.724 51.361 52.037 0.080 0.000 0.688 35 A CB 1.058 20.090 19.000 0.052 0.000 1.282 35 A HN 0.735 nan 8.150 nan 0.000 0.400 36 S N 0.808 116.483 115.700 -0.041 0.000 2.617 36 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 36 S C 0.840 175.407 174.600 -0.056 0.000 1.292 36 S CA 0.061 58.263 58.200 0.004 0.000 1.010 36 S CB 0.344 63.554 63.200 0.017 0.000 0.944 36 S HN 0.698 nan 8.310 nan 0.000 0.536 37 H N 0.725 119.713 119.070 -0.137 0.000 2.390 37 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 37 H C 2.249 177.495 175.328 -0.138 0.000 1.106 37 H CA 2.279 58.211 56.048 -0.195 0.000 1.297 37 H CB -0.151 29.601 29.762 -0.016 0.000 1.375 37 H HN 0.580 nan 8.280 nan 0.000 0.509 38 Q N 0.842 120.712 119.800 0.116 0.000 1.948 38 Q HA -0.195 4.144 4.340 -0.000 0.000 0.205 38 Q C 2.210 178.213 176.000 0.004 0.000 0.992 38 Q CA 1.832 57.700 55.803 0.109 0.000 0.849 38 Q CB -0.350 28.426 28.738 0.064 0.000 0.918 38 Q HN 0.631 nan 8.270 nan 0.000 0.421 39 Q N -0.506 119.258 119.800 -0.060 0.000 2.133 39 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 39 Q C 2.197 178.071 176.000 -0.209 0.000 0.991 39 Q CA 1.956 57.696 55.803 -0.105 0.000 0.867 39 Q CB -0.277 28.402 28.738 -0.099 0.000 0.911 39 Q HN 0.202 nan 8.270 nan 0.000 0.417 40 V N -0.095 119.591 119.914 -0.379 0.000 2.261 40 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 40 V C 1.812 177.644 176.094 -0.437 0.000 1.047 40 V CA 1.969 63.915 62.300 -0.591 0.000 1.015 40 V CB -0.755 30.499 31.823 -0.947 0.000 0.642 40 V HN 0.379 nan 8.190 nan 0.000 0.446 41 Y N 0.207 120.377 120.300 -0.217 0.000 2.181 41 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 41 Y C 2.800 178.620 175.900 -0.132 0.000 1.146 41 Y CA 1.621 59.627 58.100 -0.157 0.000 1.164 41 Y CB -0.226 38.187 38.460 -0.078 0.000 0.982 41 Y HN 0.106 nan 8.280 nan 0.000 0.515 42 R N -0.276 120.246 120.500 0.038 0.000 2.081 42 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 42 R C 2.077 178.345 176.300 -0.054 0.000 1.131 42 R CA 1.661 57.760 56.100 -0.002 0.000 0.960 42 R CB -0.259 30.035 30.300 -0.010 0.000 0.856 42 R HN 0.227 nan 8.270 nan 0.000 0.436 43 E N 1.099 121.231 120.200 -0.113 0.000 2.072 43 E HA -0.102 4.247 4.350 -0.000 0.000 0.191 43 E C 1.854 178.360 176.600 -0.156 0.000 0.985 43 E CA 0.970 57.284 56.400 -0.143 0.000 0.801 43 E CB -0.189 29.393 29.700 -0.196 0.000 0.750 43 E HN 0.216 nan 8.360 nan 0.000 0.452 44 L N 0.512 121.617 121.223 -0.197 0.000 2.079 44 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 44 L C 2.276 179.080 176.870 -0.111 0.000 1.081 44 L CA 1.538 56.234 54.840 -0.240 0.000 0.752 44 L CB -0.414 41.405 42.059 -0.400 0.000 0.896 44 L HN 0.263 nan 8.230 nan 0.000 0.433 45 N N 0.184 118.858 118.700 -0.043 0.000 2.058 45 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 45 N C 1.780 177.284 175.510 -0.010 0.000 1.037 45 N CA 1.471 54.526 53.050 0.009 0.000 0.848 45 N CB 0.048 38.545 38.487 0.018 0.000 1.021 45 N HN 0.100 nan 8.380 nan 0.000 0.422 46 K N -0.308 120.071 120.400 -0.034 0.000 2.103 46 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 46 K C 2.014 178.587 176.600 -0.045 0.000 1.048 46 K CA 1.339 57.603 56.287 -0.038 0.000 0.930 46 K CB -0.158 32.312 32.500 -0.050 0.000 0.716 46 K HN 0.348 nan 8.250 nan 0.000 0.444 47 M N -0.339 119.220 119.600 -0.068 0.000 2.296 47 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 47 M C 2.179 178.463 176.300 -0.028 0.000 1.064 47 M CA 1.383 56.639 55.300 -0.072 0.000 1.109 47 M CB -0.191 32.341 32.600 -0.114 0.000 1.396 47 M HN 0.290 nan 8.290 nan 0.000 0.430 48 G N -0.093 108.708 108.800 0.001 0.000 2.394 48 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 48 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 48 G C 1.305 176.216 174.900 0.018 0.000 1.165 48 G CA 0.775 45.897 45.100 0.037 0.000 0.784 48 G HN 0.541 nan 8.290 nan 0.000 0.535 49 E N 0.144 120.349 120.200 0.008 0.000 2.204 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 49 E C 2.292 178.891 176.600 -0.002 0.000 0.989 49 E CA 0.726 57.128 56.400 0.003 0.000 0.824 49 E CB -0.090 29.610 29.700 0.000 0.000 0.756 49 E HN 0.547 nan 8.360 nan 0.000 0.477 50 Q N -0.861 118.933 119.800 -0.010 0.000 2.432 50 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 50 Q C 1.002 176.997 176.000 -0.008 0.000 0.945 50 Q CA 0.473 56.268 55.803 -0.014 0.000 0.924 50 Q CB 0.611 29.331 28.738 -0.029 0.000 1.016 50 Q HN 0.470 nan 8.270 nan 0.000 0.503 51 G N 0.724 109.522 108.800 -0.003 0.000 2.143 51 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 51 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 51 G C 0.548 175.448 174.900 -0.001 0.000 0.991 51 G CA 0.307 45.409 45.100 0.003 0.000 0.689 51 G HN 0.351 nan 8.290 nan 0.000 0.522 52 L N -0.721 120.494 121.223 -0.012 0.000 2.375 52 L HA 0.341 4.681 4.340 -0.000 0.000 0.215 52 L C 1.321 178.184 176.870 -0.012 0.000 1.108 52 L CA 1.060 55.886 54.840 -0.022 0.000 0.830 52 L CB 0.003 42.027 42.059 -0.057 0.000 0.959 52 L HN 0.516 nan 8.230 nan 0.000 0.457 53 V N -4.084 115.835 119.914 0.008 0.000 3.049 53 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 53 V C -0.420 175.721 176.094 0.077 0.000 1.148 53 V CA -0.436 61.892 62.300 0.047 0.000 0.990 53 V CB 1.765 33.622 31.823 0.058 0.000 1.039 53 V HN 0.113 nan 8.190 nan 0.000 0.430 54 T N -0.599 114.009 114.554 0.090 0.000 2.831 54 T HA 0.749 5.099 4.350 -0.000 0.000 0.287 54 T C -0.534 174.188 174.700 0.038 0.000 1.070 54 T CA -0.642 61.493 62.100 0.058 0.000 1.010 54 T CB 1.609 70.490 68.868 0.021 0.000 1.264 54 T HN 1.047 nan 8.240 nan 0.000 0.532 55 C N 0.980 120.255 119.300 -0.042 0.000 2.493 55 C HA 0.932 5.391 4.460 -0.000 0.000 0.326 55 C C -0.137 174.787 174.990 -0.111 0.000 1.200 55 C CA -0.313 58.610 59.018 -0.159 0.000 1.739 55 C CB 1.084 28.689 27.740 -0.225 0.000 2.300 55 C HN 0.841 nan 8.230 nan 0.000 0.500 56 V N 2.583 122.419 119.914 -0.129 0.000 3.160 56 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 56 V C 0.080 176.122 176.094 -0.087 0.000 1.181 56 V CA -0.530 61.722 62.300 -0.081 0.000 1.047 56 V CB 1.764 33.557 31.823 -0.051 0.000 1.068 56 V HN 0.831 nan 8.190 nan 0.000 0.441 57 L N -0.458 120.730 121.223 -0.059 0.000 2.630 57 L HA 0.450 4.789 4.340 -0.000 0.000 0.180 57 L C 0.491 177.339 176.870 -0.036 0.000 1.221 57 L CA 0.153 54.962 54.840 -0.051 0.000 0.853 57 L CB -0.096 41.938 42.059 -0.041 0.000 1.172 57 L HN 0.877 nan 8.230 nan 0.000 0.508 69 Y N 2.080 122.385 120.300 0.008 0.000 2.301 69 Y HA 0.703 5.253 4.550 -0.000 0.000 0.325 69 Y C 0.817 176.714 175.900 -0.005 0.000 1.203 69 Y CA 0.297 58.398 58.100 0.002 0.000 1.255 69 Y CB 1.885 40.345 38.460 0.001 0.000 1.232 69 Y HN 0.623 nan 8.280 nan 0.000 0.501 70 S N 2.895 118.685 115.700 0.150 0.000 2.540 70 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 70 S C -1.139 173.500 174.600 0.064 0.000 1.123 70 S CA -0.799 57.447 58.200 0.078 0.000 0.907 70 S CB 0.745 63.967 63.200 0.037 0.000 1.081 70 S HN 0.636 nan 8.310 nan 0.000 0.476 71 I N 4.242 124.834 120.570 0.036 0.000 2.575 71 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 71 I C 0.709 176.835 176.117 0.015 0.000 1.085 71 I CA 0.057 61.368 61.300 0.018 0.000 1.403 71 I CB 1.227 39.230 38.000 0.004 0.000 1.409 71 I HN 0.870 nan 8.210 nan 0.000 0.557 72 T N 2.368 116.929 114.554 0.011 0.000 2.923 72 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 72 T C 0.585 175.290 174.700 0.008 0.000 0.995 72 T CA -0.529 61.577 62.100 0.010 0.000 0.985 72 T CB 1.519 70.393 68.868 0.010 0.000 1.114 72 T HN 0.630 nan 8.240 nan 0.000 0.548 73 Q N 0.652 120.456 119.800 0.008 0.000 2.135 73 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 73 Q C 2.260 178.268 176.000 0.013 0.000 0.981 73 Q CA 2.356 58.164 55.803 0.009 0.000 0.856 73 Q CB -1.150 27.593 28.738 0.008 0.000 0.902 73 Q HN 0.883 nan 8.270 nan 0.000 0.425 74 A N -0.339 122.488 122.820 0.012 0.000 1.898 74 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 74 A C 2.314 179.907 177.584 0.015 0.000 1.181 74 A CA 1.551 53.596 52.037 0.014 0.000 0.620 74 A CB -1.367 17.639 19.000 0.009 0.000 0.819 74 A HN 0.547 nan 8.150 nan 0.000 0.442 75 G N -0.568 108.235 108.800 0.005 0.000 2.418 75 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 75 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 75 G C 1.772 176.681 174.900 0.016 0.000 1.158 75 G CA 0.883 45.981 45.100 -0.004 0.000 0.771 75 G HN 0.552 nan 8.290 nan 0.000 0.545 76 R N 0.134 120.645 120.500 0.017 0.000 2.092 76 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 76 R C 2.894 179.220 176.300 0.043 0.000 1.119 76 R CA 1.278 57.392 56.100 0.024 0.000 0.970 76 R CB -0.428 29.879 30.300 0.011 0.000 0.864 76 R HN 0.409 nan 8.270 nan 0.000 0.440 77 S N 0.481 116.206 115.700 0.042 0.000 2.368 77 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 77 S C 2.049 176.702 174.600 0.089 0.000 1.029 77 S CA 1.188 59.420 58.200 0.055 0.000 0.988 77 S CB -0.058 63.167 63.200 0.042 0.000 0.838 77 S HN 0.428 nan 8.310 nan 0.000 0.462 78 A N 1.155 124.032 122.820 0.094 0.000 1.930 78 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 78 A C 2.125 179.858 177.584 0.249 0.000 1.175 78 A CA 1.503 53.629 52.037 0.149 0.000 0.627 78 A CB -0.796 18.266 19.000 0.103 0.000 0.815 78 A HN 0.561 nan 8.150 nan 0.000 0.443 79 L N 0.085 121.436 121.223 0.214 0.000 2.046 79 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 79 L C 2.389 179.470 176.870 0.353 0.000 1.077 79 L CA 2.294 57.319 54.840 0.308 0.000 0.747 79 L CB -1.023 41.139 42.059 0.172 0.000 0.896 79 L HN 0.291 nan 8.230 nan 0.000 0.432 80 G N -1.299 107.621 108.800 0.199 0.000 2.418 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 80 G C 1.504 176.525 174.900 0.203 0.000 1.158 80 G CA 0.749 45.946 45.100 0.161 0.000 0.771 80 G HN 0.542 nan 8.290 nan 0.000 0.545 81 E N -0.694 119.616 120.200 0.183 0.000 2.077 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 81 E C 2.052 178.751 176.600 0.165 0.000 0.989 81 E CA 1.056 57.546 56.400 0.149 0.000 0.800 81 E CB -0.294 29.488 29.700 0.136 0.000 0.746 81 E HN 0.568 nan 8.360 nan 0.000 0.452 82 W N 0.485 121.776 121.300 -0.015 0.000 2.355 82 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 82 W C 1.849 178.320 176.519 -0.079 0.000 1.206 82 W CA 1.682 58.926 57.345 -0.168 0.000 1.284 82 W CB -0.840 28.341 29.460 -0.466 0.000 1.145 82 W HN 0.142 nan 8.180 nan 0.000 0.502 83 F N 1.823 121.659 119.950 -0.189 0.000 2.126 83 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 83 F C 2.132 177.745 175.800 -0.312 0.000 1.096 83 F CA 2.571 60.325 58.000 -0.411 0.000 1.255 83 F CB -0.511 38.406 39.000 -0.138 0.000 0.997 83 F HN -0.168 nan 8.300 nan 0.000 0.479 84 D N -0.187 120.206 120.400 -0.011 0.000 2.183 84 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 84 D C 0.720 176.923 176.300 -0.162 0.000 0.969 84 D CA 0.608 54.572 54.000 -0.060 0.000 0.842 84 D CB -0.420 40.397 40.800 0.029 0.000 0.957 84 D HN 0.414 nan 8.370 nan 0.000 0.484 85 Q N 2.065 121.758 119.800 -0.178 0.000 2.330 85 Q HA 0.107 4.447 4.340 -0.000 0.000 0.279 85 Q C -2.093 173.757 176.000 -0.249 0.000 1.024 85 Q CA -1.058 54.643 55.803 -0.171 0.000 0.900 85 Q CB 0.345 29.004 28.738 -0.132 0.000 1.221 85 Q HN 0.148 nan 8.270 nan 0.000 0.396 86 P HA -0.061 nan 4.420 nan 0.000 0.268 86 P C -0.650 176.530 177.300 -0.201 0.000 1.204 86 P CA 0.063 63.049 63.100 -0.190 0.000 0.768 86 P CB 0.874 32.500 31.700 -0.123 0.000 0.842 87 T N 1.377 115.786 114.554 -0.242 0.000 2.771 87 T HA 0.632 4.982 4.350 -0.000 0.000 0.281 87 T C -0.485 174.108 174.700 -0.178 0.000 0.982 87 T CA -0.406 61.564 62.100 -0.217 0.000 0.978 87 T CB 0.269 68.962 68.868 -0.292 0.000 0.930 87 T HN 0.528 nan 8.240 nan 0.000 0.447 88 A N 4.147 126.893 122.820 -0.124 0.000 2.387 88 A HA 0.693 5.013 4.320 -0.000 0.000 0.303 88 A C -0.454 177.077 177.584 -0.089 0.000 1.145 88 A CA -0.793 51.181 52.037 -0.106 0.000 0.801 88 A CB 0.792 19.769 19.000 -0.039 0.000 1.342 88 A HN 0.932 nan 8.150 nan 0.000 0.440 89 H N 0.804 119.861 119.070 -0.022 0.000 2.848 89 H HA 0.225 4.781 4.556 -0.000 0.000 0.341 89 H C -1.896 173.430 175.328 -0.003 0.000 1.060 89 H CA -0.404 55.637 56.048 -0.011 0.000 1.444 89 H CB 0.150 29.903 29.762 -0.014 0.000 1.446 89 H HN 0.362 nan 8.280 nan 0.000 0.583 90 P HA 0.018 nan 4.420 nan 0.000 0.268 90 P C -0.234 177.106 177.300 0.066 0.000 1.205 90 P CA -0.147 63.004 63.100 0.086 0.000 0.771 90 P CB 0.454 32.199 31.700 0.074 0.000 0.858 91 T N 1.555 116.134 114.554 0.042 0.000 2.933 91 T HA 0.062 4.412 4.350 -0.000 0.000 0.306 91 T C 0.329 175.037 174.700 0.013 0.000 1.045 91 T CA -0.204 61.910 62.100 0.024 0.000 1.143 91 T CB 0.047 68.926 68.868 0.017 0.000 1.003 91 T HN 0.073 nan 8.240 nan 0.000 0.540 92 V N 5.878 125.791 119.914 -0.001 0.000 2.439 92 V HA 0.284 4.403 4.120 -0.000 0.000 0.271 92 V C 0.792 176.881 176.094 -0.008 0.000 1.040 92 V CA 0.131 62.423 62.300 -0.012 0.000 1.002 92 V CB -0.039 31.765 31.823 -0.031 0.000 1.000 92 V HN 0.752 nan 8.190 nan 0.000 0.477 93 R N 2.789 123.286 120.500 -0.004 0.000 2.754 93 R HA 0.216 4.556 4.340 -0.000 0.000 0.255 93 R C -1.053 175.247 176.300 -0.000 0.000 1.723 93 R CA -0.540 55.557 56.100 -0.004 0.000 1.596 93 R CB 0.917 31.214 30.300 -0.005 0.000 1.424 93 R HN 0.770 nan 8.270 nan 0.000 0.662 94 D N 0.863 121.268 120.400 0.009 0.000 2.338 94 D HA -0.010 4.630 4.640 -0.000 0.000 0.255 94 D C 1.133 177.458 176.300 0.042 0.000 1.237 94 D CA 0.093 54.118 54.000 0.042 0.000 0.883 94 D CB 1.209 42.037 40.800 0.048 0.000 1.087 94 D HN 0.265 nan 8.370 nan 0.000 0.485 95 E N 2.878 123.060 120.200 -0.030 0.000 2.110 95 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 95 E C 1.056 177.631 176.600 -0.042 0.000 0.988 95 E CA 1.344 57.676 56.400 -0.113 0.000 0.804 95 E CB -0.084 29.453 29.700 -0.272 0.000 0.745 95 E HN 0.672 nan 8.360 nan 0.000 0.458 96 F N -0.177 119.935 119.950 0.270 0.000 2.186 96 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 96 F C 2.576 178.624 175.800 0.414 0.000 1.090 96 F CA 1.109 59.394 58.000 0.474 0.000 1.307 96 F CB -0.286 39.143 39.000 0.716 0.000 1.019 96 F HN -0.034 nan 8.300 nan 0.000 0.489 97 S N 0.041 116.011 115.700 0.451 0.000 2.368 97 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 97 S C 2.348 177.034 174.600 0.143 0.000 1.029 97 S CA 0.921 59.304 58.200 0.305 0.000 0.988 97 S CB -0.638 62.648 63.200 0.142 0.000 0.838 97 S HN 0.362 nan 8.310 nan 0.000 0.462 98 A N 2.162 125.031 122.820 0.081 0.000 1.908 98 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 98 A C 2.084 179.637 177.584 -0.052 0.000 1.181 98 A CA 1.345 53.388 52.037 0.009 0.000 0.627 98 A CB -0.357 18.640 19.000 -0.006 0.000 0.818 98 A HN 0.252 nan 8.150 nan 0.000 0.445 99 K N -0.359 119.983 120.400 -0.095 0.000 2.057 99 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 99 K C 1.981 178.265 176.600 -0.526 0.000 1.050 99 K CA 0.747 56.851 56.287 -0.305 0.000 0.935 99 K CB -0.733 31.549 32.500 -0.363 0.000 0.715 99 K HN 0.529 nan 8.250 nan 0.000 0.439 100 L N 0.681 121.643 121.223 -0.435 0.000 2.012 100 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 100 L C 2.272 179.067 176.870 -0.126 0.000 1.073 100 L CA 1.350 56.027 54.840 -0.272 0.000 0.748 100 L CB -0.217 41.903 42.059 0.102 0.000 0.891 100 L HN 0.189 nan 8.230 nan 0.000 0.431 101 M N -0.684 118.882 119.600 -0.057 0.000 2.202 101 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 101 M C 2.250 178.519 176.300 -0.051 0.000 1.063 101 M CA 1.630 56.912 55.300 -0.029 0.000 1.097 101 M CB -1.499 31.098 32.600 -0.006 0.000 1.382 101 M HN 0.310 nan 8.290 nan 0.000 0.413 102 A N -1.415 121.351 122.820 -0.089 0.000 2.206 102 A HA -0.072 4.248 4.320 -0.000 0.000 0.211 102 A C 2.283 179.825 177.584 -0.070 0.000 1.158 102 A CA 0.644 52.637 52.037 -0.074 0.000 0.761 102 A CB -0.982 17.969 19.000 -0.082 0.000 0.801 102 A HN 0.559 nan 8.150 nan 0.000 0.473 103 C N 0.172 119.419 119.300 -0.089 0.000 2.449 103 C HA -0.039 4.420 4.460 -0.000 0.000 0.283 103 C C 3.114 178.094 174.990 -0.016 0.000 1.453 103 C CA 1.130 60.120 59.018 -0.046 0.000 1.779 103 C CB -1.374 26.347 27.740 -0.032 0.000 1.779 103 C HN 0.821 nan 8.230 nan 0.000 0.546 104 S N 0.830 116.519 115.700 -0.018 0.000 2.453 104 S HA -0.053 4.416 4.470 -0.000 0.000 0.231 104 S C 1.346 175.942 174.600 -0.006 0.000 1.005 104 S CA 1.497 59.693 58.200 -0.007 0.000 0.949 104 S CB -0.366 62.830 63.200 -0.006 0.000 0.774 104 S HN 0.654 nan 8.310 nan 0.000 0.510 105 V N -3.307 116.601 119.914 -0.010 0.000 3.432 105 V HA 0.463 4.582 4.120 -0.000 0.000 0.298 105 V C -0.042 176.050 176.094 -0.004 0.000 1.464 105 V CA -0.522 61.775 62.300 -0.006 0.000 1.046 105 V CB -0.121 31.697 31.823 -0.008 0.000 0.887 105 V HN 0.245 nan 8.190 nan 0.000 0.441 106 Q N 1.643 121.440 119.800 -0.005 0.000 2.416 106 Q HA 0.516 4.856 4.340 -0.000 0.000 0.279 106 Q C -0.225 175.784 176.000 0.014 0.000 1.101 106 Q CA 0.062 55.866 55.803 0.003 0.000 0.830 106 Q CB 2.150 30.886 28.738 -0.004 0.000 1.402 106 Q HN 0.569 nan 8.270 nan 0.000 0.445 107 S N -0.498 115.216 115.700 0.023 0.000 2.481 107 S HA 0.230 4.700 4.470 -0.000 0.000 0.282 107 S C 0.888 175.520 174.600 0.053 0.000 1.243 107 S CA 0.043 58.262 58.200 0.032 0.000 1.078 107 S CB 0.702 63.921 63.200 0.031 0.000 0.916 107 S HN 0.668 nan 8.310 nan 0.000 0.495 108 A N 3.146 126.001 122.820 0.058 0.000 2.216 108 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 108 A C 1.838 179.490 177.584 0.113 0.000 1.160 108 A CA 0.909 53.007 52.037 0.101 0.000 0.725 108 A CB -0.647 18.404 19.000 0.084 0.000 0.784 108 A HN 0.962 nan 8.150 nan 0.000 0.472 109 E N 0.582 120.826 120.200 0.073 0.000 2.012 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 109 E C -0.656 175.986 176.600 0.069 0.000 1.007 109 E CA 1.397 57.831 56.400 0.056 0.000 0.816 109 E CB -1.582 28.141 29.700 0.039 0.000 0.762 109 E HN 0.423 nan 8.360 nan 0.000 0.451 110 P HA -0.208 nan 4.420 nan 0.000 0.216 110 P C 1.176 178.558 177.300 0.136 0.000 1.153 110 P CA 1.167 64.324 63.100 0.095 0.000 0.858 110 P CB -0.120 31.638 31.700 0.097 0.000 0.789 111 Y N 0.743 121.070 120.300 0.046 0.000 2.114 111 Y HA -0.181 4.368 4.550 -0.000 0.000 0.284 111 Y C 2.657 178.593 175.900 0.060 0.000 1.143 111 Y CA 1.545 59.686 58.100 0.068 0.000 1.135 111 Y CB -0.809 37.691 38.460 0.066 0.000 0.980 111 Y HN -0.284 nan 8.280 nan 0.000 0.499 112 R N -0.021 120.465 120.500 -0.024 0.000 2.117 112 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 112 R C 2.133 178.357 176.300 -0.127 0.000 1.143 112 R CA 2.043 58.070 56.100 -0.121 0.000 0.968 112 R CB -0.451 29.832 30.300 -0.027 0.000 0.863 112 R HN 0.470 nan 8.270 nan 0.000 0.444 113 L N -0.216 120.972 121.223 -0.059 0.000 2.131 113 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 113 L C 2.459 179.306 176.870 -0.038 0.000 1.087 113 L CA 1.137 55.955 54.840 -0.037 0.000 0.767 113 L CB -0.371 41.685 42.059 -0.004 0.000 0.917 113 L HN 0.264 nan 8.230 nan 0.000 0.441 114 Q N -0.323 119.454 119.800 -0.038 0.000 2.167 114 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 114 Q C 2.148 178.141 176.000 -0.012 0.000 0.970 114 Q CA 1.034 56.842 55.803 0.007 0.000 0.855 114 Q CB -0.016 28.765 28.738 0.071 0.000 0.911 114 Q HN 0.318 nan 8.270 nan 0.000 0.438 115 L N 0.457 121.574 121.223 -0.176 0.000 2.049 115 L HA -0.010 4.329 4.340 -0.000 0.000 0.203 115 L C 2.195 179.014 176.870 -0.085 0.000 1.074 115 L CA 1.889 56.618 54.840 -0.185 0.000 0.749 115 L CB -0.862 40.905 42.059 -0.487 0.000 0.907 115 L HN 0.098 nan 8.230 nan 0.000 0.439 116 A N -0.784 121.968 122.820 -0.114 0.000 1.948 116 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 116 A C 2.303 179.878 177.584 -0.015 0.000 1.177 116 A CA 2.012 54.007 52.037 -0.071 0.000 0.636 116 A CB -0.786 18.172 19.000 -0.070 0.000 0.815 116 A HN 0.638 nan 8.150 nan 0.000 0.449 117 E N 0.044 120.244 120.200 -0.001 0.000 2.031 117 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 117 E C 1.924 178.554 176.600 0.049 0.000 0.994 117 E CA 1.256 57.669 56.400 0.022 0.000 0.800 117 E CB -0.273 29.442 29.700 0.025 0.000 0.752 117 E HN 0.621 nan 8.360 nan 0.000 0.447 118 L N 0.840 122.115 121.223 0.087 0.000 2.362 118 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 118 L C 2.471 179.445 176.870 0.173 0.000 1.134 118 L CA 0.248 55.151 54.840 0.105 0.000 0.807 118 L CB -0.049 42.091 42.059 0.134 0.000 0.927 118 L HN 0.095 nan 8.230 nan 0.000 0.447 119 V N -0.827 119.210 119.914 0.206 0.000 2.379 119 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 119 V C 2.426 178.594 176.094 0.122 0.000 1.044 119 V CA 1.341 63.780 62.300 0.232 0.000 1.036 119 V CB -0.342 31.519 31.823 0.063 0.000 0.664 119 V HN 0.381 nan 8.190 nan 0.000 0.453 120 E N 0.370 120.608 120.200 0.063 0.000 2.077 120 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 120 E C 2.185 178.803 176.600 0.030 0.000 0.989 120 E CA 1.308 57.729 56.400 0.035 0.000 0.800 120 E CB -0.207 29.503 29.700 0.016 0.000 0.746 120 E HN 0.707 nan 8.360 nan 0.000 0.452 121 E N 0.575 120.790 120.200 0.026 0.000 2.051 121 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 121 E C 2.235 178.835 176.600 -0.000 0.000 0.991 121 E CA 1.206 57.606 56.400 -0.000 0.000 0.799 121 E CB -0.066 29.628 29.700 -0.011 0.000 0.748 121 E HN 0.035 nan 8.360 nan 0.000 0.449 122 S N 0.634 116.352 115.700 0.029 0.000 2.370 122 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 122 S C 1.830 176.469 174.600 0.064 0.000 1.033 122 S CA 1.005 59.234 58.200 0.050 0.000 1.011 122 S CB -0.176 63.114 63.200 0.150 0.000 0.852 122 S HN 0.217 nan 8.310 nan 0.000 0.457 123 R N 1.049 121.590 120.500 0.068 0.000 2.081 123 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 123 R C 2.327 178.644 176.300 0.029 0.000 1.131 123 R CA 1.130 57.262 56.100 0.054 0.000 0.960 123 R CB -0.224 30.102 30.300 0.044 0.000 0.856 123 R HN 0.396 nan 8.270 nan 0.000 0.436 124 K N 0.396 120.801 120.400 0.008 0.000 2.057 124 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 124 K C 2.054 178.632 176.600 -0.038 0.000 1.049 124 K CA 0.933 57.213 56.287 -0.011 0.000 0.931 124 K CB -0.220 32.263 32.500 -0.029 0.000 0.714 124 K HN 0.017 nan 8.250 nan 0.000 0.440 125 L N 1.033 122.213 121.223 -0.072 0.000 2.083 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 125 L C 2.026 178.794 176.870 -0.170 0.000 1.083 125 L CA 1.372 56.101 54.840 -0.184 0.000 0.752 125 L CB -0.207 41.759 42.059 -0.154 0.000 0.899 125 L HN -0.096 nan 8.230 nan 0.000 0.433 126 V N -0.335 119.580 119.914 0.002 0.000 2.358 126 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 126 V C 2.737 178.878 176.094 0.079 0.000 1.047 126 V CA 1.486 63.842 62.300 0.094 0.000 1.035 126 V CB -1.133 30.754 31.823 0.107 0.000 0.658 126 V HN 0.577 nan 8.190 nan 0.000 0.452 127 A N -0.287 122.564 122.820 0.051 0.000 1.908 127 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 127 A C 2.106 179.731 177.584 0.069 0.000 1.181 127 A CA 2.417 54.488 52.037 0.056 0.000 0.627 127 A CB -0.879 18.149 19.000 0.046 0.000 0.818 127 A HN 0.763 nan 8.150 nan 0.000 0.445 128 H N -1.643 117.386 119.070 -0.067 0.000 2.290 128 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 128 H C 1.799 177.146 175.328 0.032 0.000 1.087 128 H CA 2.345 58.346 56.048 -0.078 0.000 1.291 128 H CB -0.550 29.069 29.762 -0.239 0.000 1.369 128 H HN 0.629 nan 8.280 nan 0.000 0.492 129 Y N 0.330 120.584 120.300 -0.077 0.000 2.224 129 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 129 Y C 2.849 178.684 175.900 -0.108 0.000 1.146 129 Y CA 0.858 58.858 58.100 -0.167 0.000 1.182 129 Y CB 0.003 38.421 38.460 -0.071 0.000 0.983 129 Y HN 0.384 nan 8.280 nan 0.000 0.524 130 Q N 0.223 120.093 119.800 0.116 0.000 2.119 130 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 130 Q C 1.937 177.971 176.000 0.056 0.000 0.972 130 Q CA 1.392 57.240 55.803 0.075 0.000 0.847 130 Q CB -0.115 28.662 28.738 0.066 0.000 0.903 130 Q HN 0.586 nan 8.270 nan 0.000 0.433 131 E N 0.584 120.809 120.200 0.042 0.000 2.077 131 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 131 E C 1.975 178.616 176.600 0.069 0.000 0.989 131 E CA 0.951 57.377 56.400 0.043 0.000 0.800 131 E CB -0.082 29.646 29.700 0.047 0.000 0.746 131 E HN 0.359 nan 8.360 nan 0.000 0.452 132 I N 1.044 121.651 120.570 0.062 0.000 2.226 132 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 132 I C 2.668 178.949 176.117 0.272 0.000 1.100 132 I CA 1.137 62.550 61.300 0.188 0.000 1.374 132 I CB -0.219 37.837 38.000 0.092 0.000 1.057 132 I HN 0.146 nan 8.210 nan 0.000 0.413 133 E N 1.386 121.698 120.200 0.186 0.000 2.051 133 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 133 E C 2.283 178.972 176.600 0.148 0.000 0.991 133 E CA 1.450 57.984 56.400 0.223 0.000 0.799 133 E CB -0.063 29.698 29.700 0.102 0.000 0.748 133 E HN 0.471 nan 8.360 nan 0.000 0.449 134 A N 1.033 123.897 122.820 0.073 0.000 1.933 134 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 134 A C 2.348 179.899 177.584 -0.056 0.000 1.175 134 A CA 1.865 53.911 52.037 0.015 0.000 0.628 134 A CB -0.677 18.326 19.000 0.005 0.000 0.814 134 A HN 0.430 nan 8.150 nan 0.000 0.444 135 A N -2.136 120.626 122.820 -0.097 0.000 1.929 135 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 135 A C 1.754 178.920 177.584 -0.696 0.000 1.176 135 A CA 1.488 53.294 52.037 -0.385 0.000 0.628 135 A CB -0.365 18.376 19.000 -0.432 0.000 0.816 135 A HN 0.624 nan 8.150 nan 0.000 0.444 136 Y N -4.301 115.889 120.300 -0.182 0.000 2.448 136 Y HA 0.279 4.829 4.550 -0.000 0.000 0.257 136 Y C 0.246 175.806 175.900 -0.567 0.000 1.089 136 Y CA -0.353 57.490 58.100 -0.429 0.000 1.245 136 Y CB 0.480 38.533 38.460 -0.678 0.000 1.282 136 Y HN 0.311 nan 8.280 nan 0.000 0.529 137 Y N -1.325 119.052 120.300 0.128 0.000 2.696 137 Y HA 0.579 5.128 4.550 -0.000 0.000 0.255 137 Y C 1.492 177.409 175.900 0.029 0.000 1.103 137 Y CA -0.246 57.898 58.100 0.073 0.000 1.126 137 Y CB 0.223 38.717 38.460 0.058 0.000 1.197 137 Y HN 0.065 nan 8.280 nan 0.000 0.574 138 A N 0.620 123.503 122.820 0.105 0.000 1.902 138 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 138 A C 0.932 178.550 177.584 0.057 0.000 1.181 138 A CA 1.277 53.351 52.037 0.062 0.000 0.623 138 A CB -0.165 18.843 19.000 0.014 0.000 0.818 138 A HN 0.550 nan 8.150 nan 0.000 0.443 139 N N -0.745 117.987 118.700 0.054 0.000 2.569 139 N HA 0.312 5.052 4.740 -0.000 0.000 0.254 139 N C -2.450 173.095 175.510 0.059 0.000 1.004 139 N CA -1.771 51.306 53.050 0.044 0.000 0.904 139 N CB 1.544 40.046 38.487 0.025 0.000 1.165 139 N HN -0.126 nan 8.380 nan 0.000 0.513 140 P HA -0.176 nan 4.420 nan 0.000 0.216 140 P C 1.104 178.434 177.300 0.049 0.000 1.153 140 P CA 1.169 64.308 63.100 0.064 0.000 0.858 140 P CB 0.237 31.963 31.700 0.044 0.000 0.789 141 A N -0.880 121.961 122.820 0.035 0.000 2.042 141 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 141 A C 2.053 179.653 177.584 0.027 0.000 1.167 141 A CA 2.036 54.089 52.037 0.027 0.000 0.649 141 A CB -1.514 17.498 19.000 0.020 0.000 0.809 141 A HN 0.157 nan 8.150 nan 0.000 0.457 142 V N -0.550 119.383 119.914 0.031 0.000 3.660 142 V HA 0.189 4.309 4.120 -0.000 0.000 0.276 142 V C 0.705 176.821 176.094 0.038 0.000 1.317 142 V CA 0.013 62.330 62.300 0.028 0.000 1.097 142 V CB -0.541 31.294 31.823 0.019 0.000 0.863 142 V HN 0.395 nan 8.190 nan 0.000 0.438 143 L N 0.453 121.709 121.223 0.055 0.000 2.399 143 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 143 L C 0.224 177.134 176.870 0.066 0.000 1.114 143 L CA -0.528 54.357 54.840 0.076 0.000 0.804 143 L CB 0.514 42.649 42.059 0.127 0.000 1.146 143 L HN 0.162 nan 8.230 nan 0.000 0.451 144 D N 1.232 121.674 120.400 0.069 0.000 2.384 144 D HA 0.052 4.692 4.640 -0.000 0.000 0.244 144 D C 0.817 177.153 176.300 0.059 0.000 1.251 144 D CA -0.279 53.755 54.000 0.055 0.000 0.961 144 D CB 0.893 41.724 40.800 0.052 0.000 1.116 144 D HN 0.427 nan 8.370 nan 0.000 0.484 145 K N 0.076 120.501 120.400 0.042 0.000 2.009 145 K HA -0.237 4.082 4.320 -0.000 0.000 0.210 145 K C 1.891 178.517 176.600 0.043 0.000 1.049 145 K CA 1.265 57.573 56.287 0.035 0.000 0.929 145 K CB -0.105 32.407 32.500 0.021 0.000 0.714 145 K HN 0.206 nan 8.250 nan 0.000 0.440 146 Q N 1.490 121.319 119.800 0.048 0.000 2.135 146 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 146 Q C 1.821 177.878 176.000 0.096 0.000 0.981 146 Q CA 1.736 57.574 55.803 0.057 0.000 0.856 146 Q CB -0.022 28.749 28.738 0.054 0.000 0.902 146 Q HN 0.346 nan 8.270 nan 0.000 0.425 147 Q N -0.956 118.924 119.800 0.133 0.000 2.123 147 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 147 Q C 2.130 178.245 176.000 0.192 0.000 0.966 147 Q CA 0.910 56.861 55.803 0.247 0.000 0.845 147 Q CB -0.015 28.877 28.738 0.257 0.000 0.907 147 Q HN 0.319 nan 8.270 nan 0.000 0.439 148 R N 0.401 120.966 120.500 0.109 0.000 2.096 148 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 148 R C 2.273 178.569 176.300 -0.007 0.000 1.127 148 R CA 0.911 57.043 56.100 0.054 0.000 0.968 148 R CB -0.253 30.070 30.300 0.039 0.000 0.861 148 R HN 0.266 nan 8.270 nan 0.000 0.440 149 L N 0.641 121.864 121.223 0.000 0.000 2.027 149 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 149 L C 2.257 179.090 176.870 -0.062 0.000 1.074 149 L CA 1.500 56.320 54.840 -0.032 0.000 0.745 149 L CB -0.501 41.549 42.059 -0.016 0.000 0.898 149 L HN 0.226 nan 8.230 nan 0.000 0.433 150 E N -0.019 120.164 120.200 -0.029 0.000 2.058 150 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 150 E C 2.234 178.651 176.600 -0.304 0.000 0.997 150 E CA 1.242 57.621 56.400 -0.035 0.000 0.801 150 E CB -0.216 29.539 29.700 0.091 0.000 0.746 150 E HN 0.328 nan 8.360 nan 0.000 0.450 151 R N 1.093 121.282 120.500 -0.518 0.000 2.096 151 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 151 R C 2.345 178.446 176.300 -0.331 0.000 1.139 151 R CA 1.294 57.012 56.100 -0.637 0.000 0.952 151 R CB -0.273 29.860 30.300 -0.278 0.000 0.854 151 R HN 0.166 nan 8.270 nan 0.000 0.436 152 L N 0.335 121.442 121.223 -0.192 0.000 2.046 152 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 152 L C 2.740 179.526 176.870 -0.139 0.000 1.077 152 L CA 1.907 56.664 54.840 -0.137 0.000 0.747 152 L CB -0.728 41.273 42.059 -0.096 0.000 0.896 152 L HN 0.480 nan 8.230 nan 0.000 0.432 153 T N -1.801 112.680 114.554 -0.122 0.000 2.821 153 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 153 T C 1.824 176.473 174.700 -0.085 0.000 1.046 153 T CA 1.085 63.154 62.100 -0.052 0.000 1.139 153 T CB -0.474 68.433 68.868 0.065 0.000 0.871 153 T HN 0.159 nan 8.240 nan 0.000 0.454 154 L N 1.412 122.478 121.223 -0.262 0.000 2.017 154 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 154 L C 2.683 179.302 176.870 -0.419 0.000 1.073 154 L CA 1.573 56.050 54.840 -0.605 0.000 0.745 154 L CB -0.622 40.888 42.059 -0.915 0.000 0.894 154 L HN 0.080 nan 8.230 nan 0.000 0.432 155 R N -0.352 119.986 120.500 -0.270 0.000 2.159 155 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 155 R C 2.343 178.580 176.300 -0.106 0.000 1.131 155 R CA 1.208 57.213 56.100 -0.158 0.000 0.982 155 R CB -0.730 29.503 30.300 -0.111 0.000 0.868 155 R HN 0.487 nan 8.270 nan 0.000 0.453 156 R N 1.016 121.456 120.500 -0.100 0.000 2.073 156 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 156 R C 1.736 178.023 176.300 -0.022 0.000 1.134 156 R CA 1.300 57.376 56.100 -0.041 0.000 0.952 156 R CB -0.087 30.203 30.300 -0.018 0.000 0.850 156 R HN 0.278 nan 8.270 nan 0.000 0.433 157 N N 1.067 119.725 118.700 -0.071 0.000 2.069 157 N HA -0.209 4.530 4.740 -0.000 0.000 0.191 157 N C 1.877 177.427 175.510 0.067 0.000 1.031 157 N CA 1.042 54.088 53.050 -0.007 0.000 0.852 157 N CB -0.346 38.062 38.487 -0.133 0.000 1.018 157 N HN 0.132 nan 8.380 nan 0.000 0.423 158 L N 1.818 123.049 121.223 0.013 0.000 1.955 158 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 158 L C 2.317 179.236 176.870 0.082 0.000 1.072 158 L CA 1.431 56.322 54.840 0.085 0.000 0.755 158 L CB -0.871 41.205 42.059 0.028 0.000 0.888 158 L HN 0.103 nan 8.230 nan 0.000 0.432 159 L N -1.881 119.370 121.223 0.046 0.000 2.012 159 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 159 L C 2.384 179.301 176.870 0.078 0.000 1.073 159 L CA 1.231 56.103 54.840 0.053 0.000 0.748 159 L CB -0.743 41.334 42.059 0.030 0.000 0.891 159 L HN 0.154 nan 8.230 nan 0.000 0.431 160 V N -0.383 119.580 119.914 0.081 0.000 2.270 160 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 160 V C 2.661 178.851 176.094 0.159 0.000 1.043 160 V CA 1.746 64.110 62.300 0.106 0.000 1.014 160 V CB -0.555 31.321 31.823 0.089 0.000 0.645 160 V HN 0.357 nan 8.190 nan 0.000 0.447 161 R N 0.150 120.742 120.500 0.154 0.000 2.103 161 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 161 R C 2.320 178.764 176.300 0.240 0.000 1.142 161 R CA 1.808 58.023 56.100 0.193 0.000 0.960 161 R CB -0.548 29.856 30.300 0.173 0.000 0.858 161 R HN 0.613 nan 8.270 nan 0.000 0.439 162 Q N -1.200 118.706 119.800 0.176 0.000 2.124 162 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 162 Q C 2.032 178.123 176.000 0.152 0.000 0.977 162 Q CA 1.585 57.477 55.803 0.148 0.000 0.850 162 Q CB -0.141 28.659 28.738 0.104 0.000 0.901 162 Q HN 0.461 nan 8.270 nan 0.000 0.429 163 A N -0.079 122.835 122.820 0.156 0.000 1.930 163 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 163 A C 1.684 179.388 177.584 0.199 0.000 1.175 163 A CA 1.108 53.230 52.037 0.142 0.000 0.627 163 A CB -0.958 18.110 19.000 0.114 0.000 0.815 163 A HN 0.647 nan 8.150 nan 0.000 0.443 164 W N 0.576 121.925 121.300 0.082 0.000 2.388 164 W HA -0.111 4.549 4.660 -0.000 0.000 0.294 164 W C 1.719 178.323 176.519 0.143 0.000 1.212 164 W CA 1.735 59.154 57.345 0.123 0.000 1.271 164 W CB -0.111 29.385 29.460 0.060 0.000 1.126 164 W HN 0.298 nan 8.180 nan 0.000 0.535 165 I N 0.198 120.930 120.570 0.270 0.000 2.252 165 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 165 I C 2.626 178.694 176.117 -0.081 0.000 1.102 165 I CA 1.752 63.098 61.300 0.076 0.000 1.385 165 I CB -0.801 37.290 38.000 0.151 0.000 1.064 165 I HN 0.100 nan 8.210 nan 0.000 0.414 166 Q N 0.253 120.053 119.800 -0.001 0.000 2.096 166 Q HA -0.285 4.054 4.340 -0.000 0.000 0.204 166 Q C 2.173 178.131 176.000 -0.069 0.000 0.982 166 Q CA 2.218 58.008 55.803 -0.021 0.000 0.850 166 Q CB -0.246 28.511 28.738 0.032 0.000 0.901 166 Q HN 0.575 nan 8.270 nan 0.000 0.422 167 W N 0.540 121.684 121.300 -0.260 0.000 2.379 167 W HA -0.112 4.548 4.660 -0.000 0.000 0.307 167 W C 2.145 178.409 176.519 -0.425 0.000 1.200 167 W CA 2.108 59.263 57.345 -0.316 0.000 1.297 167 W CB -0.688 28.554 29.460 -0.363 0.000 1.140 167 W HN 0.223 nan 8.180 nan 0.000 0.507 168 A N 0.398 122.723 122.820 -0.826 0.000 1.917 168 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 168 A C 1.766 178.946 177.584 -0.673 0.000 1.182 168 A CA 2.309 53.717 52.037 -1.048 0.000 0.633 168 A CB -1.108 17.203 19.000 -1.150 0.000 0.819 168 A HN 0.342 nan 8.150 nan 0.000 0.448 169 D N -0.420 119.716 120.400 -0.439 0.000 2.117 169 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 169 D C 1.932 178.052 176.300 -0.301 0.000 0.987 169 D CA 1.355 55.180 54.000 -0.293 0.000 0.829 169 D CB -0.408 40.283 40.800 -0.181 0.000 0.961 169 D HN 0.646 nan 8.370 nan 0.000 0.460 170 E N 0.200 120.196 120.200 -0.341 0.000 2.077 170 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 170 E C 2.268 178.658 176.600 -0.349 0.000 0.989 170 E CA 0.600 56.827 56.400 -0.288 0.000 0.800 170 E CB 0.162 29.718 29.700 -0.241 0.000 0.746 170 E HN 0.100 nan 8.360 nan 0.000 0.452 171 V N 1.523 121.091 119.914 -0.577 0.000 2.307 171 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 171 V C 2.355 178.265 176.094 -0.308 0.000 1.045 171 V CA 1.377 63.378 62.300 -0.500 0.000 1.024 171 V CB -0.458 30.899 31.823 -0.777 0.000 0.651 171 V HN 0.276 nan 8.190 nan 0.000 0.449 172 L N 0.148 121.174 121.223 -0.328 0.000 2.129 172 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 172 L C 2.664 179.443 176.870 -0.152 0.000 1.087 172 L CA 1.617 56.325 54.840 -0.219 0.000 0.757 172 L CB -0.794 41.133 42.059 -0.218 0.000 0.896 172 L HN 0.400 nan 8.230 nan 0.000 0.434 173 A N -0.437 122.290 122.820 -0.156 0.000 1.854 173 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 173 A C 2.205 179.737 177.584 -0.086 0.000 1.192 173 A CA 1.137 53.109 52.037 -0.108 0.000 0.611 173 A CB -0.318 18.619 19.000 -0.104 0.000 0.832 173 A HN 0.304 nan 8.150 nan 0.000 0.442 174 E N 0.346 120.488 120.200 -0.097 0.000 2.118 174 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 174 E C 1.833 178.406 176.600 -0.046 0.000 0.992 174 E CA 0.841 57.202 56.400 -0.065 0.000 0.804 174 E CB -0.497 29.162 29.700 -0.067 0.000 0.741 174 E HN 0.660 nan 8.360 nan 0.000 0.458 175 L N 1.223 122.414 121.223 -0.053 0.000 2.549 175 L HA -0.140 4.200 4.340 -0.000 0.000 0.230 175 L C 1.519 178.375 176.870 -0.023 0.000 1.162 175 L CA 0.439 55.265 54.840 -0.024 0.000 0.834 175 L CB -0.255 41.794 42.059 -0.017 0.000 0.947 175 L HN 0.069 nan 8.230 nan 0.000 0.452 176 N N -0.220 118.460 118.700 -0.034 0.000 2.591 176 N HA 0.067 4.807 4.740 -0.000 0.000 0.200 176 N C 1.868 177.364 175.510 -0.023 0.000 1.040 176 N CA 1.007 54.041 53.050 -0.028 0.000 0.911 176 N CB -0.265 38.201 38.487 -0.035 0.000 1.259 176 N HN 0.109 nan 8.380 nan 0.000 0.438 177 A N 1.862 124.666 122.820 -0.027 0.000 2.186 177 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 177 A C 2.114 179.688 177.584 -0.015 0.000 1.159 177 A CA 1.315 53.339 52.037 -0.021 0.000 0.680 177 A CB -0.714 18.271 19.000 -0.025 0.000 0.787 177 A HN 0.491 nan 8.150 nan 0.000 0.467 178 M N -1.892 117.700 119.600 -0.014 0.000 2.357 178 M HA 0.432 4.912 4.480 -0.000 0.000 0.266 178 M C 1.258 177.555 176.300 -0.005 0.000 1.095 178 M CA 0.900 56.195 55.300 -0.008 0.000 1.156 178 M CB -0.189 32.408 32.600 -0.005 0.000 1.365 178 M HN 0.162 nan 8.290 nan 0.000 0.447 179 A N 0.000 122.817 122.820 -0.005 0.000 2.254 179 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 179 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 179 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486