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 2q9q_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFCEKAMELI RELHRAPEGQ LPAFNEDGLR QVLEEMKALY EQNQSDVNEA DATA SEQUENCE KSGGRSDLIP TIKFRHCSLL RNRRCTVAYL YDRLLRIRAL RWEYGSILPN DATA SEQUENCE ALRFHMAAEE MEWFNNYKRS LATYMRSLGG DEGLDITQDM KPPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 F N 1.162 121.159 119.950 0.078 0.000 2.440 2 F HA 0.358 4.885 4.527 -0.000 0.000 0.323 2 F C 1.417 177.221 175.800 0.007 0.000 1.192 2 F CA 0.053 58.083 58.000 0.051 0.000 1.252 2 F CB 0.442 39.494 39.000 0.086 0.000 1.214 2 F HN 0.853 nan 8.300 nan 0.000 0.578 3 C N 1.168 120.591 119.300 0.204 0.000 4.331 3 C HA -0.213 4.247 4.460 0.000 0.000 0.293 3 C C 1.676 176.687 174.990 0.036 0.000 1.436 3 C CA 0.679 59.739 59.018 0.070 0.000 1.993 3 C CB -2.846 24.915 27.740 0.035 0.000 1.266 3 C HN 0.925 nan 8.230 nan 0.000 0.795 4 E N 0.893 121.120 120.200 0.046 0.000 2.216 4 E HA 0.034 4.384 4.350 0.000 0.000 0.192 4 E C 1.920 178.513 176.600 -0.010 0.000 0.973 4 E CA 1.061 57.469 56.400 0.012 0.000 0.851 4 E CB -0.014 29.696 29.700 0.015 0.000 0.804 4 E HN 0.504 nan 8.360 nan 0.000 0.477 5 K N 0.348 120.743 120.400 -0.008 0.000 2.103 5 K HA 0.113 4.433 4.320 0.000 0.000 0.204 5 K C 1.780 178.335 176.600 -0.076 0.000 1.052 5 K CA 1.290 57.553 56.287 -0.039 0.000 0.945 5 K CB -0.503 31.978 32.500 -0.031 0.000 0.722 5 K HN 0.114 nan 8.250 nan 0.000 0.443 6 A N 0.401 123.183 122.820 -0.065 0.000 1.972 6 A HA -0.134 4.186 4.320 0.000 0.000 0.219 6 A C 2.012 179.543 177.584 -0.088 0.000 1.169 6 A CA 1.603 53.586 52.037 -0.090 0.000 0.635 6 A CB -0.458 18.505 19.000 -0.061 0.000 0.810 6 A HN 0.277 nan 8.150 nan 0.000 0.446 7 M N -0.542 119.022 119.600 -0.059 0.000 2.374 7 M HA -0.079 4.401 4.480 0.000 0.000 0.264 7 M C 1.923 178.190 176.300 -0.056 0.000 1.067 7 M CA 1.444 56.714 55.300 -0.050 0.000 1.103 7 M CB -1.056 31.522 32.600 -0.035 0.000 1.402 7 M HN 0.743 nan 8.290 nan 0.000 0.444 8 E N 0.423 120.579 120.200 -0.073 0.000 2.150 8 E HA -0.151 4.199 4.350 0.000 0.000 0.193 8 E C 1.997 178.530 176.600 -0.112 0.000 0.985 8 E CA 0.745 57.099 56.400 -0.077 0.000 0.814 8 E CB 0.085 29.736 29.700 -0.082 0.000 0.752 8 E HN 0.464 nan 8.360 nan 0.000 0.466 9 L N 0.702 121.811 121.223 -0.190 0.000 2.027 9 L HA -0.170 4.170 4.340 0.000 0.000 0.206 9 L C 2.499 179.329 176.870 -0.067 0.000 1.074 9 L CA 0.564 55.208 54.840 -0.327 0.000 0.745 9 L CB -0.343 41.327 42.059 -0.648 0.000 0.898 9 L HN 0.266 nan 8.230 nan 0.000 0.433 10 I N -0.211 120.349 120.570 -0.017 0.000 2.315 10 I HA -0.249 3.921 4.170 0.000 0.000 0.248 10 I C 2.659 178.820 176.117 0.074 0.000 1.117 10 I CA 1.353 62.691 61.300 0.064 0.000 1.404 10 I CB -1.082 36.929 38.000 0.018 0.000 1.071 10 I HN 0.234 nan 8.210 nan 0.000 0.419 11 R N 0.882 121.402 120.500 0.033 0.000 2.081 11 R HA -0.184 4.156 4.340 0.000 0.000 0.235 11 R C 2.310 178.661 176.300 0.085 0.000 1.131 11 R CA 1.484 57.617 56.100 0.055 0.000 0.960 11 R CB -0.263 30.046 30.300 0.015 0.000 0.856 11 R HN 0.388 nan 8.270 nan 0.000 0.436 12 E N 0.199 120.429 120.200 0.051 0.000 2.038 12 E HA -0.234 4.116 4.350 0.000 0.000 0.195 12 E C 1.804 178.450 176.600 0.076 0.000 1.000 12 E CA 1.478 57.907 56.400 0.049 0.000 0.803 12 E CB -0.096 29.619 29.700 0.026 0.000 0.750 12 E HN 0.339 nan 8.360 nan 0.000 0.448 13 L N -0.205 121.092 121.223 0.124 0.000 2.141 13 L HA -0.162 4.178 4.340 0.000 0.000 0.209 13 L C 2.583 179.500 176.870 0.079 0.000 1.094 13 L CA 1.209 56.107 54.840 0.096 0.000 0.763 13 L CB -0.428 41.699 42.059 0.113 0.000 0.908 13 L HN 0.301 nan 8.230 nan 0.000 0.437 14 H N 0.535 119.620 119.070 0.026 0.000 2.457 14 H HA -0.068 4.488 4.556 0.000 0.000 0.294 14 H C 2.106 177.439 175.328 0.009 0.000 1.064 14 H CA 1.326 57.383 56.048 0.014 0.000 1.330 14 H CB 0.204 29.973 29.762 0.012 0.000 1.395 14 H HN 0.123 nan 8.280 nan 0.000 0.541 15 R N -0.247 120.243 120.500 -0.017 0.000 2.297 15 R HA 0.292 4.632 4.340 0.000 0.000 0.197 15 R C 0.331 176.595 176.300 -0.061 0.000 0.943 15 R CA 0.402 56.469 56.100 -0.055 0.000 1.038 15 R CB 0.592 30.899 30.300 0.011 0.000 0.957 15 R HN 0.140 nan 8.270 nan 0.000 0.484 16 A N 3.825 126.615 122.820 -0.051 0.000 2.415 16 A HA 0.255 4.575 4.320 0.000 0.000 0.309 16 A C -2.033 175.519 177.584 -0.053 0.000 1.356 16 A CA -1.510 50.506 52.037 -0.035 0.000 0.998 16 A CB -0.162 18.828 19.000 -0.018 0.000 1.145 16 A HN -0.009 nan 8.150 nan 0.000 0.545 17 P HA 0.114 nan 4.420 nan 0.000 0.271 17 P C 0.211 177.496 177.300 -0.025 0.000 1.233 17 P CA 0.084 63.156 63.100 -0.048 0.000 0.789 17 P CB 0.578 32.257 31.700 -0.035 0.000 0.951 18 E N -0.213 119.972 120.200 -0.025 0.000 3.509 18 E HA -0.243 4.107 4.350 0.000 0.000 0.270 18 E C 1.119 177.715 176.600 -0.007 0.000 1.485 18 E CA 1.317 57.710 56.400 -0.011 0.000 2.150 18 E CB -1.810 27.892 29.700 0.003 0.000 2.030 18 E HN 0.735 nan 8.360 nan 0.000 0.478 19 G N 0.419 109.226 108.800 0.012 0.000 3.371 19 G HA2 0.088 4.048 3.960 0.000 0.000 0.248 19 G HA3 0.088 4.048 3.960 0.000 0.000 0.248 19 G C -0.193 174.729 174.900 0.036 0.000 1.161 19 G CA -0.065 45.046 45.100 0.017 0.000 0.796 19 G HN 0.164 nan 8.290 nan 0.000 0.539 20 Q N -0.015 119.807 119.800 0.038 0.000 2.304 20 Q HA 0.089 4.429 4.340 0.000 0.000 0.315 20 Q C -0.629 175.393 176.000 0.035 0.000 1.075 20 Q CA 0.040 55.874 55.803 0.052 0.000 0.988 20 Q CB 1.219 29.982 28.738 0.042 0.000 1.146 20 Q HN 0.206 nan 8.270 nan 0.000 0.383 21 L N 6.828 128.088 121.223 0.061 0.000 2.264 21 L HA 0.399 4.739 4.340 0.000 0.000 0.287 21 L C -2.216 174.668 176.870 0.022 0.000 1.039 21 L CA -1.830 53.036 54.840 0.043 0.000 0.829 21 L CB 0.864 42.959 42.059 0.061 0.000 1.211 21 L HN 0.478 nan 8.230 nan 0.000 0.427 22 P HA 0.279 nan 4.420 nan 0.000 0.279 22 P C -1.007 176.041 177.300 -0.420 0.000 1.276 22 P CA -0.715 62.215 63.100 -0.282 0.000 0.801 22 P CB 0.803 32.428 31.700 -0.126 0.000 1.127 23 A N 0.975 123.414 122.820 -0.635 0.000 2.520 23 A HA 0.098 4.418 4.320 0.000 0.000 0.245 23 A C 0.103 177.706 177.584 0.031 0.000 1.072 23 A CA -0.233 51.640 52.037 -0.274 0.000 0.761 23 A CB -1.021 17.901 19.000 -0.129 0.000 1.004 23 A HN 0.502 nan 8.150 nan 0.000 0.499 24 F N 3.056 123.019 119.950 0.020 0.000 2.612 24 F HA -0.007 4.520 4.527 -0.000 0.000 0.389 24 F C 0.914 176.776 175.800 0.104 0.000 1.055 24 F CA 0.394 58.451 58.000 0.095 0.000 1.232 24 F CB 0.387 39.439 39.000 0.087 0.000 1.044 24 F HN 0.636 nan 8.300 nan 0.000 0.560 25 N N 5.455 123.952 118.700 -0.338 0.000 3.124 25 N HA -0.019 4.721 4.740 0.000 0.000 0.284 25 N C 1.052 176.343 175.510 -0.365 0.000 1.209 25 N CA 0.194 53.070 53.050 -0.290 0.000 1.149 25 N CB -0.063 38.228 38.487 -0.327 0.000 1.434 25 N HN 0.881 nan 8.380 nan 0.000 0.529 26 E N 0.980 121.124 120.200 -0.093 0.000 2.110 26 E HA -0.178 4.172 4.350 0.000 0.000 0.193 26 E C 0.455 177.049 176.600 -0.010 0.000 0.988 26 E CA 1.180 57.618 56.400 0.064 0.000 0.804 26 E CB 0.339 30.187 29.700 0.247 0.000 0.745 26 E HN 0.420 nan 8.360 nan 0.000 0.458 27 D N -0.571 119.811 120.400 -0.030 0.000 2.092 27 D HA -0.130 4.510 4.640 0.000 0.000 0.193 27 D C 1.842 178.097 176.300 -0.075 0.000 0.994 27 D CA 1.470 55.449 54.000 -0.036 0.000 0.828 27 D CB -0.749 40.032 40.800 -0.032 0.000 0.963 27 D HN 0.346 nan 8.370 nan 0.000 0.450 28 G N 0.765 109.484 108.800 -0.136 0.000 2.418 28 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 28 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 28 G C 1.619 176.408 174.900 -0.185 0.000 1.158 28 G CA 0.743 45.736 45.100 -0.177 0.000 0.771 28 G HN 0.264 nan 8.290 nan 0.000 0.545 29 L N 0.375 121.469 121.223 -0.215 0.000 2.083 29 L HA 0.106 4.446 4.340 0.000 0.000 0.209 29 L C 2.637 179.472 176.870 -0.057 0.000 1.083 29 L CA 1.813 56.562 54.840 -0.151 0.000 0.752 29 L CB -0.427 41.559 42.059 -0.121 0.000 0.899 29 L HN 0.140 nan 8.230 nan 0.000 0.433 30 R N -0.851 119.629 120.500 -0.032 0.000 2.075 30 R HA -0.134 4.206 4.340 0.000 0.000 0.232 30 R C 2.252 178.544 176.300 -0.014 0.000 1.126 30 R CA 1.743 57.841 56.100 -0.003 0.000 0.963 30 R CB -0.181 30.127 30.300 0.012 0.000 0.858 30 R HN 0.567 nan 8.270 nan 0.000 0.435 31 Q N -0.314 119.469 119.800 -0.029 0.000 2.084 31 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 31 Q C 2.146 178.131 176.000 -0.024 0.000 0.978 31 Q CA 1.539 57.329 55.803 -0.022 0.000 0.844 31 Q CB 0.060 28.782 28.738 -0.028 0.000 0.898 31 Q HN 0.164 nan 8.270 nan 0.000 0.426 32 V N 1.078 120.964 119.914 -0.046 0.000 2.343 32 V HA -0.255 3.865 4.120 0.000 0.000 0.247 32 V C 2.150 178.223 176.094 -0.035 0.000 1.051 32 V CA 1.505 63.777 62.300 -0.046 0.000 1.036 32 V CB -0.427 31.352 31.823 -0.073 0.000 0.654 32 V HN 0.356 nan 8.190 nan 0.000 0.451 33 L N -0.501 120.706 121.223 -0.027 0.000 2.141 33 L HA -0.175 4.165 4.340 0.000 0.000 0.209 33 L C 2.507 179.371 176.870 -0.010 0.000 1.094 33 L CA 1.510 56.340 54.840 -0.017 0.000 0.763 33 L CB -0.515 41.542 42.059 -0.004 0.000 0.908 33 L HN 0.392 nan 8.230 nan 0.000 0.437 34 E N -0.279 119.918 120.200 -0.005 0.000 2.152 34 E HA -0.244 4.106 4.350 0.000 0.000 0.192 34 E C 2.005 178.606 176.600 0.001 0.000 0.983 34 E CA 0.893 57.295 56.400 0.004 0.000 0.818 34 E CB 0.102 29.807 29.700 0.009 0.000 0.758 34 E HN 0.451 nan 8.360 nan 0.000 0.467 35 E N 0.536 120.730 120.200 -0.010 0.000 2.158 35 E HA -0.137 4.213 4.350 0.000 0.000 0.191 35 E C 1.983 178.541 176.600 -0.071 0.000 0.982 35 E CA 0.546 56.928 56.400 -0.029 0.000 0.823 35 E CB 0.095 29.787 29.700 -0.013 0.000 0.766 35 E HN 0.210 nan 8.360 nan 0.000 0.468 36 M N 0.383 119.953 119.600 -0.050 0.000 2.229 36 M HA -0.106 4.374 4.480 0.000 0.000 0.264 36 M C 2.381 178.685 176.300 0.007 0.000 1.063 36 M CA 1.205 56.477 55.300 -0.046 0.000 1.114 36 M CB -0.004 32.569 32.600 -0.045 0.000 1.387 36 M HN -0.020 nan 8.290 nan 0.000 0.420 37 K N 0.462 120.874 120.400 0.020 0.000 2.001 37 K HA -0.082 4.238 4.320 0.000 0.000 0.208 37 K C 2.011 178.660 176.600 0.082 0.000 1.048 37 K CA 1.347 57.679 56.287 0.075 0.000 0.932 37 K CB -0.086 32.443 32.500 0.050 0.000 0.715 37 K HN 0.248 nan 8.250 nan 0.000 0.437 38 A N 1.315 124.150 122.820 0.025 0.000 1.908 38 A HA -0.171 4.149 4.320 0.000 0.000 0.218 38 A C 2.112 179.680 177.584 -0.028 0.000 1.181 38 A CA 1.414 53.454 52.037 0.005 0.000 0.627 38 A CB -0.702 18.299 19.000 0.001 0.000 0.818 38 A HN 0.304 nan 8.150 nan 0.000 0.445 39 L N -2.245 118.928 121.223 -0.083 0.000 2.046 39 L HA -0.192 4.148 4.340 0.000 0.000 0.208 39 L C 2.607 179.472 176.870 -0.009 0.000 1.077 39 L CA 1.798 56.559 54.840 -0.132 0.000 0.747 39 L CB -0.584 41.332 42.059 -0.239 0.000 0.896 39 L HN 0.621 nan 8.230 nan 0.000 0.432 40 Y N 1.338 121.602 120.300 -0.059 0.000 2.200 40 Y HA -0.268 4.282 4.550 0.000 0.000 0.290 40 Y C 2.542 178.435 175.900 -0.010 0.000 1.137 40 Y CA 1.952 60.039 58.100 -0.021 0.000 1.163 40 Y CB -0.180 38.271 38.460 -0.015 0.000 0.988 40 Y HN 0.360 nan 8.280 nan 0.000 0.518 41 E N -0.422 119.688 120.200 -0.149 0.000 2.107 41 E HA -0.243 4.107 4.350 0.000 0.000 0.191 41 E C 2.151 178.652 176.600 -0.165 0.000 0.982 41 E CA 1.139 57.409 56.400 -0.217 0.000 0.809 41 E CB -0.615 29.059 29.700 -0.044 0.000 0.756 41 E HN 0.624 nan 8.360 nan 0.000 0.459 42 Q N 0.666 120.409 119.800 -0.094 0.000 2.224 42 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 42 Q C 1.546 177.505 176.000 -0.070 0.000 0.970 42 Q CA 1.263 57.032 55.803 -0.057 0.000 0.865 42 Q CB 0.080 28.808 28.738 -0.018 0.000 0.922 42 Q HN 0.155 nan 8.270 nan 0.000 0.445 43 N N -0.450 118.186 118.700 -0.106 0.000 2.290 43 N HA -0.084 4.656 4.740 0.000 0.000 0.179 43 N C 1.561 176.988 175.510 -0.139 0.000 1.016 43 N CA 0.759 53.757 53.050 -0.086 0.000 0.871 43 N CB 0.139 38.597 38.487 -0.048 0.000 0.987 43 N HN 0.204 nan 8.380 nan 0.000 0.431 44 Q N -0.002 119.641 119.800 -0.262 0.000 2.096 44 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 44 Q C 1.927 177.843 176.000 -0.140 0.000 0.982 44 Q CA 1.100 56.750 55.803 -0.255 0.000 0.850 44 Q CB -0.679 27.824 28.738 -0.393 0.000 0.901 44 Q HN 0.315 nan 8.270 nan 0.000 0.422 45 S N 0.579 116.207 115.700 -0.120 0.000 2.399 45 S HA -0.147 4.323 4.470 0.000 0.000 0.231 45 S C 1.107 175.677 174.600 -0.051 0.000 1.022 45 S CA 1.442 59.600 58.200 -0.071 0.000 0.983 45 S CB 0.050 63.216 63.200 -0.056 0.000 0.803 45 S HN 0.238 nan 8.310 nan 0.000 0.480 46 D N 0.105 120.476 120.400 -0.049 0.000 2.301 46 D HA 0.121 4.761 4.640 0.000 0.000 0.206 46 D C 1.886 178.168 176.300 -0.030 0.000 0.979 46 D CA 0.421 54.403 54.000 -0.030 0.000 0.874 46 D CB -0.110 40.680 40.800 -0.017 0.000 0.968 46 D HN 0.274 nan 8.370 nan 0.000 0.510 47 V N 1.199 121.087 119.914 -0.044 0.000 2.515 47 V HA -0.189 3.931 4.120 0.000 0.000 0.250 47 V C 2.100 178.174 176.094 -0.033 0.000 1.058 47 V CA 1.476 63.753 62.300 -0.039 0.000 1.064 47 V CB -0.447 31.346 31.823 -0.051 0.000 0.675 47 V HN 0.174 nan 8.190 nan 0.000 0.461 48 N N 0.598 119.276 118.700 -0.037 0.000 2.207 48 N HA -0.177 4.563 4.740 0.000 0.000 0.182 48 N C 1.888 177.385 175.510 -0.021 0.000 1.020 48 N CA 1.476 54.509 53.050 -0.028 0.000 0.858 48 N CB -0.162 38.307 38.487 -0.031 0.000 0.991 48 N HN 0.546 nan 8.380 nan 0.000 0.427 49 E N -1.079 119.108 120.200 -0.022 0.000 2.347 49 E HA -0.054 4.296 4.350 0.000 0.000 0.196 49 E C 1.194 177.786 176.600 -0.014 0.000 1.008 49 E CA 0.767 57.157 56.400 -0.016 0.000 0.852 49 E CB 0.013 29.703 29.700 -0.016 0.000 0.783 49 E HN 0.508 nan 8.360 nan 0.000 0.505 50 A N 1.166 123.977 122.820 -0.015 0.000 1.982 50 A HA 0.084 4.404 4.320 0.000 0.000 0.217 50 A C 1.708 179.286 177.584 -0.011 0.000 1.457 50 A CA 0.299 52.329 52.037 -0.011 0.000 0.654 50 A CB -0.062 18.931 19.000 -0.010 0.000 1.150 50 A HN 0.036 nan 8.150 nan 0.000 0.509 51 K N 0.749 121.141 120.400 -0.013 0.000 2.643 51 K HA 0.120 4.440 4.320 0.000 0.000 0.193 51 K C -0.483 176.110 176.600 -0.011 0.000 1.027 51 K CA 0.625 56.905 56.287 -0.012 0.000 1.033 51 K CB -0.028 32.462 32.500 -0.015 0.000 0.827 51 K HN 0.257 nan 8.250 nan 0.000 0.500 52 S N -0.097 115.596 115.700 -0.011 0.000 2.607 52 S HA 0.265 4.735 4.470 0.000 0.000 0.196 52 S C -0.146 174.448 174.600 -0.009 0.000 0.911 52 S CA -0.315 57.879 58.200 -0.010 0.000 1.133 52 S CB 1.523 64.716 63.200 -0.011 0.000 1.612 52 S HN 0.418 nan 8.310 nan 0.000 0.437 53 G N 0.253 109.048 108.800 -0.008 0.000 2.325 53 G HA2 0.396 4.356 3.960 0.000 0.000 0.214 53 G HA3 0.396 4.356 3.960 0.000 0.000 0.214 53 G C -0.081 174.814 174.900 -0.008 0.000 1.087 53 G CA 0.032 45.127 45.100 -0.008 0.000 0.811 53 G HN 0.970 nan 8.290 nan 0.000 0.486 54 G N -0.538 108.258 108.800 -0.007 0.000 2.548 54 G HA2 0.638 4.598 3.960 0.000 0.000 0.301 54 G HA3 0.638 4.598 3.960 0.000 0.000 0.301 54 G C 0.271 175.168 174.900 -0.005 0.000 1.349 54 G CA -0.041 45.055 45.100 -0.006 0.000 0.792 54 G HN 0.766 nan 8.290 nan 0.000 0.481 55 R N -0.413 120.085 120.500 -0.005 0.000 2.466 55 R HA 0.322 4.662 4.340 0.000 0.000 0.279 55 R C 0.406 176.704 176.300 -0.003 0.000 0.976 55 R CA 0.479 56.577 56.100 -0.004 0.000 1.081 55 R CB -0.456 29.842 30.300 -0.003 0.000 1.215 55 R HN 1.001 nan 8.270 nan 0.000 0.546 56 S N 1.383 117.081 115.700 -0.003 0.000 3.482 56 S HA -0.131 4.339 4.470 0.000 0.000 0.294 56 S C 0.699 175.299 174.600 0.001 0.000 1.244 56 S CA 1.188 59.387 58.200 -0.001 0.000 0.911 56 S CB -1.246 61.953 63.200 -0.001 0.000 1.070 56 S HN 0.791 nan 8.310 nan 0.000 0.614 57 D N 0.836 121.236 120.400 -0.001 0.000 2.363 57 D HA -0.019 4.621 4.640 0.000 0.000 0.220 57 D C 1.191 177.491 176.300 0.001 0.000 0.994 57 D CA 0.313 54.313 54.000 -0.000 0.000 0.890 57 D CB -0.176 40.622 40.800 -0.004 0.000 0.906 57 D HN 0.566 nan 8.370 nan 0.000 0.530 58 L N 0.294 121.518 121.223 0.002 0.000 2.628 58 L HA 0.236 4.576 4.340 0.000 0.000 0.229 58 L C 2.202 179.082 176.870 0.016 0.000 1.137 58 L CA -0.210 54.633 54.840 0.005 0.000 0.909 58 L CB 0.083 42.142 42.059 0.000 0.000 1.137 58 L HN -0.105 nan 8.230 nan 0.000 0.470 59 I N 0.814 121.394 120.570 0.017 0.000 2.202 59 I HA -0.161 4.009 4.170 0.000 0.000 0.242 59 I C -0.289 175.857 176.117 0.050 0.000 1.091 59 I CA 1.268 62.583 61.300 0.025 0.000 1.368 59 I CB -1.228 36.782 38.000 0.017 0.000 1.058 59 I HN 0.205 nan 8.210 nan 0.000 0.410 60 P HA -0.129 nan 4.420 nan 0.000 0.216 60 P C 1.599 178.975 177.300 0.126 0.000 1.150 60 P CA 1.552 64.702 63.100 0.083 0.000 0.837 60 P CB -0.082 31.652 31.700 0.057 0.000 0.786 61 T N -0.840 113.763 114.554 0.080 0.000 2.857 61 T HA -0.040 4.310 4.350 0.000 0.000 0.266 61 T C 1.739 176.532 174.700 0.154 0.000 1.048 61 T CA 0.932 63.084 62.100 0.086 0.000 1.139 61 T CB -0.764 68.116 68.868 0.020 0.000 0.874 61 T HN 0.075 nan 8.240 nan 0.000 0.455 62 I N 0.537 121.171 120.570 0.106 0.000 2.252 62 I HA -0.136 4.034 4.170 0.000 0.000 0.245 62 I C 2.563 178.769 176.117 0.148 0.000 1.102 62 I CA 1.128 62.487 61.300 0.097 0.000 1.385 62 I CB -0.208 37.816 38.000 0.040 0.000 1.064 62 I HN 0.103 nan 8.210 nan 0.000 0.414 63 K N 0.832 121.322 120.400 0.150 0.000 2.057 63 K HA -0.183 4.137 4.320 0.000 0.000 0.206 63 K C 1.994 178.724 176.600 0.218 0.000 1.050 63 K CA 1.483 57.871 56.287 0.167 0.000 0.935 63 K CB -0.393 32.184 32.500 0.128 0.000 0.715 63 K HN 0.139 nan 8.250 nan 0.000 0.439 64 F N 1.183 121.187 119.950 0.091 0.000 2.069 64 F HA -0.232 4.295 4.527 0.000 0.000 0.298 64 F C 2.011 177.877 175.800 0.110 0.000 1.113 64 F CA 1.660 59.720 58.000 0.099 0.000 1.214 64 F CB 0.019 39.082 39.000 0.105 0.000 0.978 64 F HN -0.061 nan 8.300 nan 0.000 0.474 65 R N -1.387 119.357 120.500 0.407 0.000 2.115 65 R HA -0.199 4.141 4.340 0.000 0.000 0.230 65 R C 2.133 178.486 176.300 0.088 0.000 1.111 65 R CA 1.430 57.660 56.100 0.216 0.000 0.976 65 R CB -0.725 29.667 30.300 0.154 0.000 0.870 65 R HN 0.420 nan 8.270 nan 0.000 0.445 66 H N -0.121 118.971 119.070 0.037 0.000 2.389 66 H HA -0.070 4.486 4.556 0.000 0.000 0.299 66 H C 1.856 177.168 175.328 -0.027 0.000 1.081 66 H CA 1.538 57.592 56.048 0.011 0.000 1.345 66 H CB -0.176 29.602 29.762 0.025 0.000 1.393 66 H HN 0.123 nan 8.280 nan 0.000 0.520 67 C N -0.431 118.797 119.300 -0.120 0.000 2.440 67 C HA -0.057 4.403 4.460 0.000 0.000 0.278 67 C C 2.980 177.839 174.990 -0.218 0.000 1.295 67 C CA 1.283 60.179 59.018 -0.205 0.000 1.738 67 C CB -0.847 26.785 27.740 -0.180 0.000 1.987 67 C HN 0.621 nan 8.230 nan 0.000 0.492 68 S N 1.026 116.608 115.700 -0.197 0.000 2.419 68 S HA -0.067 4.403 4.470 0.000 0.000 0.233 68 S C 1.673 176.185 174.600 -0.148 0.000 1.016 68 S CA 1.111 59.220 58.200 -0.152 0.000 0.974 68 S CB -0.303 62.840 63.200 -0.096 0.000 0.786 68 S HN 0.565 nan 8.310 nan 0.000 0.492 69 L N 0.748 121.872 121.223 -0.166 0.000 2.044 69 L HA 0.005 4.345 4.340 0.000 0.000 0.205 69 L C 2.145 178.916 176.870 -0.165 0.000 1.075 69 L CA 0.928 55.680 54.840 -0.146 0.000 0.747 69 L CB -0.431 41.566 42.059 -0.104 0.000 0.903 69 L HN 0.279 nan 8.230 nan 0.000 0.435 70 L N -0.560 120.518 121.223 -0.242 0.000 2.131 70 L HA -0.199 4.141 4.340 0.000 0.000 0.210 70 L C 2.759 179.549 176.870 -0.134 0.000 1.092 70 L CA 0.781 55.500 54.840 -0.202 0.000 0.759 70 L CB -0.405 41.502 42.059 -0.253 0.000 0.903 70 L HN 0.235 nan 8.230 nan 0.000 0.435 71 R N 0.651 121.072 120.500 -0.131 0.000 2.075 71 R HA -0.106 4.234 4.340 0.000 0.000 0.232 71 R C 2.028 178.283 176.300 -0.074 0.000 1.126 71 R CA 1.424 57.467 56.100 -0.095 0.000 0.963 71 R CB -0.421 29.822 30.300 -0.095 0.000 0.858 71 R HN 0.285 nan 8.270 nan 0.000 0.435 72 N N 0.524 119.177 118.700 -0.077 0.000 2.120 72 N HA -0.176 4.564 4.740 0.000 0.000 0.188 72 N C 1.682 177.160 175.510 -0.054 0.000 1.024 72 N CA 1.176 54.189 53.050 -0.062 0.000 0.852 72 N CB -0.297 38.151 38.487 -0.066 0.000 1.003 72 N HN 0.272 nan 8.380 nan 0.000 0.424 73 R N 1.569 122.032 120.500 -0.062 0.000 2.073 73 R HA -0.049 4.291 4.340 0.000 0.000 0.234 73 R C 2.213 178.492 176.300 -0.036 0.000 1.134 73 R CA 1.004 57.076 56.100 -0.047 0.000 0.952 73 R CB -0.148 30.116 30.300 -0.059 0.000 0.850 73 R HN 0.167 nan 8.270 nan 0.000 0.433 74 R N 0.046 120.517 120.500 -0.047 0.000 2.083 74 R HA -0.148 4.192 4.340 0.000 0.000 0.237 74 R C 2.298 178.588 176.300 -0.018 0.000 1.137 74 R CA 2.047 58.123 56.100 -0.039 0.000 0.951 74 R CB -0.499 29.771 30.300 -0.050 0.000 0.851 74 R HN 0.340 nan 8.270 nan 0.000 0.434 75 C N -0.049 119.239 119.300 -0.020 0.000 2.425 75 C HA -0.054 4.406 4.460 0.000 0.000 0.277 75 C C 2.685 177.695 174.990 0.033 0.000 1.280 75 C CA 1.254 60.270 59.018 -0.003 0.000 1.744 75 C CB -0.865 26.857 27.740 -0.030 0.000 1.989 75 C HN 0.610 nan 8.230 nan 0.000 0.491 76 T N 0.880 115.444 114.554 0.017 0.000 2.674 76 T HA -0.138 4.212 4.350 0.000 0.000 0.265 76 T C 1.861 176.630 174.700 0.115 0.000 1.039 76 T CA 1.759 63.891 62.100 0.055 0.000 1.150 76 T CB -0.322 68.558 68.868 0.021 0.000 0.864 76 T HN 0.348 nan 8.240 nan 0.000 0.427 77 V N 1.777 121.729 119.914 0.064 0.000 2.343 77 V HA -0.163 3.957 4.120 0.000 0.000 0.247 77 V C 2.871 179.014 176.094 0.081 0.000 1.051 77 V CA 1.675 64.011 62.300 0.061 0.000 1.036 77 V CB -1.240 30.588 31.823 0.007 0.000 0.654 77 V HN 0.526 nan 8.190 nan 0.000 0.451 78 A N -0.676 122.184 122.820 0.067 0.000 1.902 78 A HA -0.267 4.053 4.320 0.000 0.000 0.217 78 A C 2.179 179.837 177.584 0.123 0.000 1.181 78 A CA 2.106 54.191 52.037 0.079 0.000 0.623 78 A CB -0.777 18.252 19.000 0.049 0.000 0.818 78 A HN 0.664 nan 8.150 nan 0.000 0.443 79 Y N 0.647 120.953 120.300 0.009 0.000 2.145 79 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 79 Y C 1.904 177.807 175.900 0.004 0.000 1.145 79 Y CA 1.955 60.049 58.100 -0.009 0.000 1.148 79 Y CB -0.375 38.056 38.460 -0.049 0.000 0.981 79 Y HN 0.201 nan 8.280 nan 0.000 0.507 80 L N -1.120 120.102 121.223 -0.001 0.000 2.083 80 L HA -0.228 4.112 4.340 0.000 0.000 0.209 80 L C 2.287 179.089 176.870 -0.113 0.000 1.083 80 L CA 1.793 56.588 54.840 -0.075 0.000 0.752 80 L CB -0.832 41.286 42.059 0.098 0.000 0.899 80 L HN 0.309 nan 8.230 nan 0.000 0.433 81 Y N 0.694 120.901 120.300 -0.155 0.000 2.263 81 Y HA -0.272 4.278 4.550 0.000 0.000 0.292 81 Y C 2.319 178.097 175.900 -0.203 0.000 1.130 81 Y CA 1.811 59.804 58.100 -0.179 0.000 1.179 81 Y CB 0.008 38.404 38.460 -0.108 0.000 0.998 81 Y HN 0.227 nan 8.280 nan 0.000 0.532 82 D N -0.477 119.884 120.400 -0.065 0.000 2.117 82 D HA -0.179 4.461 4.640 0.000 0.000 0.197 82 D C 2.130 178.280 176.300 -0.251 0.000 0.987 82 D CA 1.428 55.350 54.000 -0.130 0.000 0.829 82 D CB -0.001 40.765 40.800 -0.057 0.000 0.961 82 D HN 0.230 nan 8.370 nan 0.000 0.460 83 R N -0.322 119.988 120.500 -0.317 0.000 2.096 83 R HA -0.052 4.288 4.340 0.000 0.000 0.235 83 R C 2.481 178.582 176.300 -0.332 0.000 1.127 83 R CA 0.834 56.751 56.100 -0.305 0.000 0.968 83 R CB -0.313 29.777 30.300 -0.350 0.000 0.861 83 R HN 0.312 nan 8.270 nan 0.000 0.440 84 L N 0.632 121.555 121.223 -0.499 0.000 2.083 84 L HA -0.200 4.140 4.340 0.000 0.000 0.209 84 L C 2.324 178.803 176.870 -0.652 0.000 1.083 84 L CA 1.168 55.532 54.840 -0.793 0.000 0.752 84 L CB -0.430 40.886 42.059 -1.239 0.000 0.899 84 L HN 0.234 nan 8.230 nan 0.000 0.433 85 L N -0.669 120.232 121.223 -0.537 0.000 2.046 85 L HA -0.202 4.138 4.340 0.000 0.000 0.208 85 L C 2.805 179.572 176.870 -0.173 0.000 1.077 85 L CA 1.306 55.935 54.840 -0.351 0.000 0.747 85 L CB -0.479 41.400 42.059 -0.301 0.000 0.896 85 L HN 0.215 nan 8.230 nan 0.000 0.432 86 R N 0.008 120.421 120.500 -0.145 0.000 2.092 86 R HA -0.087 4.253 4.340 0.000 0.000 0.231 86 R C 2.268 178.580 176.300 0.020 0.000 1.119 86 R CA 1.180 57.251 56.100 -0.048 0.000 0.970 86 R CB -0.330 29.939 30.300 -0.051 0.000 0.864 86 R HN 0.310 nan 8.270 nan 0.000 0.440 87 I N 0.647 121.213 120.570 -0.008 0.000 2.315 87 I HA -0.251 3.919 4.170 0.000 0.000 0.248 87 I C 2.798 179.114 176.117 0.332 0.000 1.117 87 I CA 0.891 62.269 61.300 0.129 0.000 1.404 87 I CB -0.241 37.828 38.000 0.115 0.000 1.071 87 I HN 0.110 nan 8.210 nan 0.000 0.419 88 R N 1.819 122.448 120.500 0.215 0.000 2.081 88 R HA -0.161 4.179 4.340 0.000 0.000 0.235 88 R C 2.176 178.666 176.300 0.316 0.000 1.131 88 R CA 1.911 58.121 56.100 0.184 0.000 0.960 88 R CB -0.457 29.818 30.300 -0.041 0.000 0.856 88 R HN 0.353 nan 8.270 nan 0.000 0.436 89 A N 1.442 124.394 122.820 0.221 0.000 1.972 89 A HA -0.082 4.238 4.320 0.000 0.000 0.219 89 A C 2.457 180.248 177.584 0.344 0.000 1.169 89 A CA 1.104 53.287 52.037 0.243 0.000 0.635 89 A CB -0.485 18.578 19.000 0.105 0.000 0.810 89 A HN 0.355 nan 8.150 nan 0.000 0.446 90 L N -0.982 120.456 121.223 0.360 0.000 2.127 90 L HA -0.228 4.112 4.340 0.000 0.000 0.211 90 L C 2.713 179.876 176.870 0.488 0.000 1.089 90 L CA 1.783 56.879 54.840 0.427 0.000 0.757 90 L CB -0.511 41.732 42.059 0.307 0.000 0.899 90 L HN 0.437 nan 8.230 nan 0.000 0.434 91 R N -0.044 120.816 120.500 0.599 0.000 2.096 91 R HA -0.184 4.156 4.340 0.000 0.000 0.235 91 R C 1.731 178.115 176.300 0.140 0.000 1.127 91 R CA 1.612 57.958 56.100 0.410 0.000 0.968 91 R CB -0.518 29.933 30.300 0.253 0.000 0.861 91 R HN 0.332 nan 8.270 nan 0.000 0.440 92 W N -0.359 121.051 121.300 0.182 0.000 3.003 92 W HA 0.256 4.916 4.660 -0.000 0.000 0.257 92 W C 1.696 178.227 176.519 0.020 0.000 1.308 92 W CA 0.121 57.523 57.345 0.094 0.000 1.529 92 W CB 0.225 29.734 29.460 0.083 0.000 1.115 92 W HN 0.171 nan 8.180 nan 0.000 0.659 93 E N -1.565 118.733 120.200 0.163 0.000 2.175 93 E HA 0.008 4.358 4.350 0.000 0.000 0.195 93 E C 1.281 177.729 176.600 -0.254 0.000 0.934 93 E CA 1.031 57.355 56.400 -0.125 0.000 0.870 93 E CB -0.293 29.203 29.700 -0.341 0.000 0.838 93 E HN 0.272 nan 8.360 nan 0.000 0.474 94 Y N -0.741 119.619 120.300 0.099 0.000 2.481 94 Y HA 0.395 4.945 4.550 0.000 0.000 0.258 94 Y C 1.086 177.019 175.900 0.055 0.000 1.103 94 Y CA 0.216 58.350 58.100 0.056 0.000 1.287 94 Y CB 1.121 39.595 38.460 0.023 0.000 1.108 94 Y HN 0.140 nan 8.280 nan 0.000 0.529 95 G N 0.163 109.082 108.800 0.198 0.000 2.582 95 G HA2 -0.265 3.695 3.960 0.000 0.000 0.222 95 G HA3 -0.265 3.695 3.960 0.000 0.000 0.222 95 G C 0.754 175.762 174.900 0.181 0.000 1.311 95 G CA -0.167 45.003 45.100 0.116 0.000 0.915 95 G HN 0.277 nan 8.290 nan 0.000 0.528 96 S N -0.889 114.869 115.700 0.098 0.000 2.453 96 S HA 0.256 4.726 4.470 0.000 0.000 0.231 96 S C 0.944 175.664 174.600 0.200 0.000 1.005 96 S CA 1.512 59.791 58.200 0.131 0.000 0.949 96 S CB 0.098 63.302 63.200 0.006 0.000 0.774 96 S HN 0.801 nan 8.310 nan 0.000 0.510 97 I N 2.036 122.679 120.570 0.122 0.000 2.354 97 I HA 0.389 4.559 4.170 0.000 0.000 0.292 97 I C -0.394 175.738 176.117 0.024 0.000 0.989 97 I CA -0.541 60.800 61.300 0.067 0.000 1.188 97 I CB 1.440 39.456 38.000 0.028 0.000 1.342 97 I HN 0.137 nan 8.210 nan 0.000 0.457 98 L N 7.833 129.012 121.223 -0.073 0.000 2.309 98 L HA 0.521 4.861 4.340 0.000 0.000 0.282 98 L C -2.236 174.472 176.870 -0.270 0.000 1.036 98 L CA -1.880 52.834 54.840 -0.210 0.000 0.806 98 L CB 1.301 43.139 42.059 -0.368 0.000 1.220 98 L HN 0.280 nan 8.230 nan 0.000 0.429 99 P HA 0.031 nan 4.420 nan 0.000 0.265 99 P C 0.186 177.199 177.300 -0.479 0.000 1.193 99 P CA -0.053 62.842 63.100 -0.341 0.000 0.765 99 P CB 0.461 31.939 31.700 -0.370 0.000 0.823 100 N N 2.648 121.046 118.700 -0.503 0.000 2.137 100 N HA -0.228 4.512 4.740 0.000 0.000 0.190 100 N C 1.635 176.348 175.510 -1.328 0.000 1.017 100 N CA 1.794 54.246 53.050 -0.996 0.000 0.859 100 N CB -0.616 37.538 38.487 -0.553 0.000 1.002 100 N HN 0.441 nan 8.380 nan 0.000 0.428 101 A N 1.253 123.680 122.820 -0.654 0.000 1.933 101 A HA -0.070 4.250 4.320 0.000 0.000 0.218 101 A C 2.423 179.670 177.584 -0.561 0.000 1.175 101 A CA 0.955 52.705 52.037 -0.480 0.000 0.628 101 A CB -0.587 18.234 19.000 -0.299 0.000 0.814 101 A HN 0.198 nan 8.150 nan 0.000 0.444 102 L N -1.243 119.659 121.223 -0.535 0.000 2.095 102 L HA -0.096 4.244 4.340 0.000 0.000 0.204 102 L C 2.801 179.459 176.870 -0.352 0.000 1.080 102 L CA 0.992 55.578 54.840 -0.423 0.000 0.759 102 L CB -0.385 41.394 42.059 -0.465 0.000 0.914 102 L HN 0.327 nan 8.230 nan 0.000 0.439 103 R N -0.251 119.961 120.500 -0.479 0.000 2.120 103 R HA -0.118 4.222 4.340 0.000 0.000 0.234 103 R C 2.080 178.342 176.300 -0.062 0.000 1.123 103 R CA 1.278 57.183 56.100 -0.324 0.000 0.975 103 R CB -0.433 29.639 30.300 -0.381 0.000 0.866 103 R HN 0.338 nan 8.270 nan 0.000 0.446 104 F N -0.715 119.174 119.950 -0.101 0.000 2.771 104 F HA -0.034 4.493 4.527 0.000 0.000 0.299 104 F C 1.726 177.567 175.800 0.068 0.000 1.177 104 F CA 0.380 58.353 58.000 -0.045 0.000 1.450 104 F CB -0.053 38.900 39.000 -0.079 0.000 1.114 104 F HN 0.209 nan 8.300 nan 0.000 0.587 105 H N -0.868 118.270 119.070 0.112 0.000 2.592 105 H HA 0.211 4.767 4.556 -0.000 0.000 0.265 105 H C 0.631 176.020 175.328 0.102 0.000 0.955 105 H CA -0.394 55.712 56.048 0.097 0.000 1.175 105 H CB 0.444 30.230 29.762 0.041 0.000 1.433 105 H HN 0.137 nan 8.280 nan 0.000 0.537 106 M N 0.668 120.368 119.600 0.167 0.000 2.314 106 M HA 0.366 4.846 4.480 0.000 0.000 0.342 106 M C 0.192 176.474 176.300 -0.029 0.000 1.171 106 M CA -0.637 54.698 55.300 0.058 0.000 1.098 106 M CB 1.709 34.305 32.600 -0.007 0.000 1.559 106 M HN 0.042 nan 8.290 nan 0.000 0.459 107 A N 1.512 124.180 122.820 -0.253 0.000 2.287 107 A HA 0.654 4.974 4.320 0.000 0.000 0.273 107 A C 1.100 178.552 177.584 -0.220 0.000 1.091 107 A CA 0.076 51.830 52.037 -0.472 0.000 0.817 107 A CB 0.204 18.450 19.000 -1.257 0.000 1.069 107 A HN 1.022 nan 8.150 nan 0.000 0.492 108 A N 0.413 123.137 122.820 -0.161 0.000 1.873 108 A HA -0.186 4.134 4.320 0.000 0.000 0.218 108 A C 1.692 179.256 177.584 -0.035 0.000 1.193 108 A CA 2.355 54.356 52.037 -0.061 0.000 0.629 108 A CB -0.888 18.087 19.000 -0.041 0.000 0.826 108 A HN 0.881 nan 8.150 nan 0.000 0.447 109 E N 0.101 120.262 120.200 -0.066 0.000 2.209 109 E HA -0.164 4.186 4.350 0.000 0.000 0.196 109 E C 1.884 178.523 176.600 0.066 0.000 0.993 109 E CA 1.432 57.834 56.400 0.003 0.000 0.819 109 E CB -0.214 29.480 29.700 -0.011 0.000 0.745 109 E HN 0.786 nan 8.360 nan 0.000 0.477 110 E N -0.275 119.925 120.200 -0.001 0.000 2.107 110 E HA -0.160 4.190 4.350 0.000 0.000 0.191 110 E C 1.864 178.595 176.600 0.219 0.000 0.982 110 E CA 0.927 57.380 56.400 0.089 0.000 0.809 110 E CB -0.091 29.595 29.700 -0.023 0.000 0.756 110 E HN 0.179 nan 8.360 nan 0.000 0.459 111 M N 1.378 121.058 119.600 0.132 0.000 2.175 111 M HA -0.156 4.324 4.480 0.000 0.000 0.264 111 M C 1.971 178.415 176.300 0.240 0.000 1.063 111 M CA 1.593 56.996 55.300 0.172 0.000 1.119 111 M CB -0.046 32.607 32.600 0.088 0.000 1.377 111 M HN -0.011 nan 8.290 nan 0.000 0.415 112 E N -1.525 118.783 120.200 0.179 0.000 2.077 112 E HA -0.271 4.079 4.350 0.000 0.000 0.193 112 E C 1.951 178.662 176.600 0.184 0.000 0.989 112 E CA 1.590 58.081 56.400 0.151 0.000 0.800 112 E CB -0.508 29.260 29.700 0.113 0.000 0.746 112 E HN 0.710 nan 8.360 nan 0.000 0.452 113 W N 0.360 121.718 121.300 0.097 0.000 2.355 113 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 113 W C 1.975 178.589 176.519 0.158 0.000 1.206 113 W CA 1.884 59.290 57.345 0.102 0.000 1.284 113 W CB -0.640 28.864 29.460 0.074 0.000 1.145 113 W HN 0.167 nan 8.180 nan 0.000 0.502 114 F N 2.084 122.217 119.950 0.305 0.000 2.095 114 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 114 F C 2.089 177.911 175.800 0.037 0.000 1.104 114 F CA 2.478 60.600 58.000 0.203 0.000 1.232 114 F CB -0.826 38.312 39.000 0.230 0.000 0.987 114 F HN -0.159 nan 8.300 nan 0.000 0.475 115 N N 0.614 119.373 118.700 0.098 0.000 2.188 115 N HA -0.168 4.572 4.740 0.000 0.000 0.184 115 N C 1.472 176.877 175.510 -0.175 0.000 1.018 115 N CA 1.263 54.287 53.050 -0.044 0.000 0.858 115 N CB -0.752 37.772 38.487 0.061 0.000 0.989 115 N HN 0.359 nan 8.380 nan 0.000 0.426 116 N N 0.446 119.038 118.700 -0.180 0.000 2.188 116 N HA -0.155 4.585 4.740 0.000 0.000 0.184 116 N C 1.660 176.965 175.510 -0.342 0.000 1.018 116 N CA 0.543 53.455 53.050 -0.230 0.000 0.858 116 N CB -0.471 37.885 38.487 -0.218 0.000 0.989 116 N HN 0.357 nan 8.380 nan 0.000 0.426 117 Y N 2.784 122.702 120.300 -0.637 0.000 2.163 117 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 117 Y C 2.209 177.821 175.900 -0.480 0.000 1.136 117 Y CA 1.756 59.447 58.100 -0.682 0.000 1.147 117 Y CB -0.170 37.693 38.460 -0.995 0.000 0.987 117 Y HN 0.085 nan 8.280 nan 0.000 0.509 118 K N -0.101 119.900 120.400 -0.664 0.000 2.211 118 K HA -0.169 4.151 4.320 0.000 0.000 0.203 118 K C 2.289 178.619 176.600 -0.450 0.000 1.050 118 K CA 1.541 57.442 56.287 -0.643 0.000 0.945 118 K CB -0.376 31.777 32.500 -0.578 0.000 0.732 118 K HN 0.261 nan 8.250 nan 0.000 0.451 119 R N 1.090 121.380 120.500 -0.350 0.000 2.090 119 R HA -0.000 4.340 4.340 0.000 0.000 0.228 119 R C 1.982 178.143 176.300 -0.231 0.000 1.110 119 R CA 1.373 57.331 56.100 -0.237 0.000 0.973 119 R CB -0.006 30.190 30.300 -0.173 0.000 0.869 119 R HN 0.191 nan 8.270 nan 0.000 0.440 120 S N 1.154 116.683 115.700 -0.285 0.000 2.355 120 S HA -0.138 4.332 4.470 0.000 0.000 0.222 120 S C 1.694 176.167 174.600 -0.211 0.000 1.031 120 S CA 1.008 59.075 58.200 -0.222 0.000 0.993 120 S CB -0.287 62.771 63.200 -0.236 0.000 0.859 120 S HN 0.230 nan 8.310 nan 0.000 0.453 121 L N 2.242 123.235 121.223 -0.384 0.000 1.970 121 L HA -0.078 4.262 4.340 0.000 0.000 0.212 121 L C 2.410 179.191 176.870 -0.149 0.000 1.071 121 L CA 2.161 56.824 54.840 -0.295 0.000 0.751 121 L CB -1.282 40.449 42.059 -0.547 0.000 0.889 121 L HN 0.247 nan 8.230 nan 0.000 0.432 122 A N -1.595 121.099 122.820 -0.211 0.000 1.892 122 A HA -0.272 4.048 4.320 0.000 0.000 0.218 122 A C 2.278 179.800 177.584 -0.105 0.000 1.188 122 A CA 2.657 54.601 52.037 -0.155 0.000 0.631 122 A CB -1.399 17.505 19.000 -0.161 0.000 0.822 122 A HN 0.562 nan 8.150 nan 0.000 0.447 123 T N -1.621 112.878 114.554 -0.091 0.000 2.684 123 T HA -0.211 4.139 4.350 0.000 0.000 0.267 123 T C 1.795 176.477 174.700 -0.030 0.000 1.036 123 T CA 1.831 63.896 62.100 -0.058 0.000 1.148 123 T CB -0.471 68.369 68.868 -0.047 0.000 0.863 123 T HN 0.588 nan 8.240 nan 0.000 0.436 124 Y N 1.652 121.893 120.300 -0.099 0.000 2.114 124 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 124 Y C 2.330 178.198 175.900 -0.055 0.000 1.143 124 Y CA 1.382 59.442 58.100 -0.067 0.000 1.135 124 Y CB -0.468 37.956 38.460 -0.060 0.000 0.980 124 Y HN 0.140 nan 8.280 nan 0.000 0.499 125 M N -0.378 119.115 119.600 -0.177 0.000 2.159 125 M HA -0.203 4.277 4.480 0.000 0.000 0.263 125 M C 2.225 178.391 176.300 -0.225 0.000 1.063 125 M CA 1.731 56.892 55.300 -0.232 0.000 1.110 125 M CB -0.404 32.140 32.600 -0.092 0.000 1.374 125 M HN 0.112 nan 8.290 nan 0.000 0.411 126 R N 0.770 121.171 120.500 -0.165 0.000 2.339 126 R HA -0.050 4.290 4.340 0.000 0.000 0.199 126 R C 0.985 177.203 176.300 -0.138 0.000 1.018 126 R CA 1.148 57.170 56.100 -0.130 0.000 1.036 126 R CB 0.017 30.257 30.300 -0.099 0.000 0.899 126 R HN 0.386 nan 8.270 nan 0.000 0.473 127 S N -1.855 113.726 115.700 -0.198 0.000 2.730 127 S HA 0.131 4.601 4.470 0.000 0.000 0.244 127 S C 1.232 175.715 174.600 -0.195 0.000 1.022 127 S CA -0.569 57.530 58.200 -0.168 0.000 1.014 127 S CB 0.195 63.309 63.200 -0.143 0.000 0.963 127 S HN 0.178 nan 8.310 nan 0.000 0.540 128 L N 1.108 122.193 121.223 -0.230 0.000 2.102 128 L HA 0.383 4.723 4.340 0.000 0.000 0.202 128 L C 1.984 178.788 176.870 -0.110 0.000 1.076 128 L CA 0.753 55.477 54.840 -0.193 0.000 0.761 128 L CB -1.160 40.769 42.059 -0.217 0.000 0.921 128 L HN 0.438 nan 8.230 nan 0.000 0.444 129 G N -0.638 108.101 108.800 -0.102 0.000 2.489 129 G HA2 0.372 4.332 3.960 0.000 0.000 0.271 129 G HA3 0.372 4.332 3.960 0.000 0.000 0.271 129 G C 0.775 175.638 174.900 -0.062 0.000 1.427 129 G CA 0.147 45.204 45.100 -0.070 0.000 1.057 129 G HN 0.202 nan 8.290 nan 0.000 0.532 130 G N -0.832 107.939 108.800 -0.049 0.000 2.658 130 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 130 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 130 G C 1.022 175.896 174.900 -0.043 0.000 1.319 130 G CA 1.256 46.332 45.100 -0.041 0.000 0.885 130 G HN 0.455 nan 8.290 nan 0.000 0.553 131 D N 0.229 120.605 120.400 -0.040 0.000 2.320 131 D HA 0.056 4.696 4.640 0.000 0.000 0.228 131 D C 2.210 178.482 176.300 -0.048 0.000 0.978 131 D CA 0.771 54.748 54.000 -0.040 0.000 0.905 131 D CB -0.039 40.741 40.800 -0.033 0.000 1.051 131 D HN 0.430 nan 8.370 nan 0.000 0.471 132 E N 0.364 120.535 120.200 -0.049 0.000 2.481 132 E HA 0.329 4.679 4.350 0.000 0.000 0.198 132 E C 1.101 177.660 176.600 -0.068 0.000 1.027 132 E CA 0.188 56.554 56.400 -0.055 0.000 0.900 132 E CB 1.123 30.795 29.700 -0.047 0.000 0.993 132 E HN 0.219 nan 8.360 nan 0.000 0.482 133 G N 2.107 110.863 108.800 -0.072 0.000 2.527 133 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 133 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 133 G C -0.482 174.375 174.900 -0.072 0.000 1.175 133 G CA 0.156 45.203 45.100 -0.089 0.000 0.962 133 G HN 0.275 nan 8.290 nan 0.000 0.560 134 L N -0.573 120.604 121.223 -0.078 0.000 2.455 134 L HA 0.764 5.104 4.340 0.000 0.000 0.264 134 L C -1.245 175.597 176.870 -0.048 0.000 0.968 134 L CA -0.547 54.262 54.840 -0.051 0.000 0.827 134 L CB 2.376 44.413 42.059 -0.038 0.000 1.317 134 L HN 0.667 nan 8.230 nan 0.000 0.407 135 D N 4.981 125.361 120.400 -0.033 0.000 2.479 135 D HA 0.214 4.854 4.640 0.000 0.000 0.218 135 D C 1.155 177.457 176.300 0.003 0.000 1.131 135 D CA -0.300 53.678 54.000 -0.037 0.000 0.916 135 D CB 0.685 41.458 40.800 -0.046 0.000 1.022 135 D HN 0.692 nan 8.370 nan 0.000 0.515 136 I N 0.541 121.136 120.570 0.042 0.000 3.528 136 I HA 0.008 4.178 4.170 0.000 0.000 0.298 136 I C 0.740 176.972 176.117 0.193 0.000 1.281 136 I CA 0.126 61.504 61.300 0.129 0.000 1.269 136 I CB -0.184 37.940 38.000 0.207 0.000 1.013 136 I HN 0.007 nan 8.210 nan 0.000 0.512 137 T N 0.373 114.958 114.554 0.050 0.000 3.065 137 T HA 0.124 4.474 4.350 0.000 0.000 0.252 137 T C 0.962 175.704 174.700 0.069 0.000 1.099 137 T CA 0.368 62.477 62.100 0.014 0.000 1.063 137 T CB 0.018 68.747 68.868 -0.232 0.000 0.948 137 T HN 0.394 nan 8.240 nan 0.000 0.506 138 Q N 0.879 120.708 119.800 0.049 0.000 2.194 138 Q HA 0.276 4.616 4.340 0.000 0.000 0.245 138 Q C -0.099 175.937 176.000 0.060 0.000 0.993 138 Q CA -0.445 55.383 55.803 0.041 0.000 0.930 138 Q CB 0.480 29.227 28.738 0.016 0.000 1.238 138 Q HN 0.165 nan 8.270 nan 0.000 0.486 139 D N 0.381 120.808 120.400 0.045 0.000 2.723 139 D HA -0.158 4.482 4.640 0.000 0.000 0.236 139 D C 0.724 177.058 176.300 0.057 0.000 1.138 139 D CA 0.321 54.347 54.000 0.043 0.000 0.676 139 D CB -0.203 40.620 40.800 0.040 0.000 1.069 139 D HN 0.402 nan 8.370 nan 0.000 0.430 140 M N -0.926 118.713 119.600 0.064 0.000 2.319 140 M HA -0.059 4.421 4.480 0.000 0.000 0.265 140 M C 1.007 177.333 176.300 0.043 0.000 1.068 140 M CA 1.442 56.785 55.300 0.071 0.000 1.118 140 M CB -0.080 32.569 32.600 0.083 0.000 1.395 140 M HN -0.040 nan 8.290 nan 0.000 0.435 141 K N 0.278 120.698 120.400 0.033 0.000 2.267 141 K HA 0.540 4.860 4.320 0.000 0.000 0.246 141 K C -2.401 174.210 176.600 0.019 0.000 0.954 141 K CA -1.962 54.338 56.287 0.022 0.000 0.824 141 K CB 0.236 32.746 32.500 0.017 0.000 1.167 141 K HN -0.097 nan 8.250 nan 0.000 0.431 142 P HA 0.127 nan 4.420 nan 0.000 0.268 142 P C -2.338 174.969 177.300 0.011 0.000 1.204 142 P CA -0.835 62.273 63.100 0.012 0.000 0.768 142 P CB -0.233 31.473 31.700 0.009 0.000 0.842 143 P HA 0.139 nan 4.420 nan 0.000 0.265 143 P C -0.606 176.698 177.300 0.007 0.000 1.222 143 P CA 0.174 63.279 63.100 0.009 0.000 0.767 143 P CB 0.436 32.141 31.700 0.008 0.000 0.801 144 K N 2.366 122.769 120.400 0.006 0.000 2.463 144 K HA 0.577 4.897 4.320 0.000 0.000 0.255 144 K C -0.523 176.080 176.600 0.005 0.000 0.942 144 K CA -0.295 55.995 56.287 0.005 0.000 0.814 144 K CB 1.390 33.893 32.500 0.005 0.000 1.122 144 K HN 0.613 nan 8.250 nan 0.000 0.425 145 S N 0.000 115.702 115.700 0.004 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.202 58.200 0.003 0.000 1.107 145 S CB 0.000 63.202 63.200 0.003 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517