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 2isz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLVELGV 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.993 120.684 118.700 -0.015 0.000 2.217 2 N HA -0.093 4.644 4.740 -0.006 0.000 0.268 2 N C 0.607 176.111 175.510 -0.010 0.000 1.290 2 N CA 1.116 54.155 53.050 -0.018 0.000 0.831 2 N CB 1.036 39.499 38.487 -0.039 0.000 1.057 2 N HN 0.965 nan 8.380 nan 0.000 0.481 3 E N 3.764 123.966 120.200 0.004 0.000 2.097 3 E HA -0.167 4.179 4.350 -0.006 0.000 0.196 3 E C 1.505 178.113 176.600 0.014 0.000 1.000 3 E CA 1.435 57.846 56.400 0.018 0.000 0.804 3 E CB -0.129 29.587 29.700 0.027 0.000 0.740 3 E HN 0.742 nan 8.360 nan 0.000 0.454 4 L N -0.752 120.468 121.223 -0.006 0.000 2.376 4 L HA -0.087 4.249 4.340 -0.006 0.000 0.219 4 L C 1.411 178.169 176.870 -0.186 0.000 1.133 4 L CA 0.564 55.380 54.840 -0.041 0.000 0.816 4 L CB -0.026 42.024 42.059 -0.015 0.000 0.933 4 L HN 0.119 nan 8.230 nan 0.000 0.449 5 V N -2.518 117.312 119.914 -0.140 0.000 0.516 5 V HA -0.414 3.702 4.120 -0.006 0.000 0.092 5 V C 0.374 176.326 176.094 -0.237 0.000 2.243 5 V CA 2.166 64.364 62.300 -0.170 0.000 3.573 5 V CB -0.807 30.934 31.823 -0.135 0.000 0.862 5 V HN 0.593 nan 8.190 nan 0.000 0.902 6 D N -0.919 119.208 120.400 -0.454 0.000 2.473 6 D HA 0.466 5.103 4.640 -0.006 0.000 0.253 6 D C 0.775 176.964 176.300 -0.185 0.000 1.233 6 D CA 0.514 54.353 54.000 -0.267 0.000 0.908 6 D CB 2.071 42.766 40.800 -0.176 0.000 1.170 6 D HN 0.282 nan 8.370 nan 0.000 0.558 7 T N 1.695 116.187 114.554 -0.103 0.000 2.737 7 T HA -0.094 4.252 4.350 -0.006 0.000 0.265 7 T C 1.759 176.433 174.700 -0.044 0.000 1.038 7 T CA 1.399 63.461 62.100 -0.063 0.000 1.144 7 T CB 0.119 68.900 68.868 -0.145 0.000 0.866 7 T HN 0.405 nan 8.240 nan 0.000 0.434 8 T N 1.967 116.474 114.554 -0.078 0.000 2.652 8 T HA -0.110 4.237 4.350 -0.006 0.000 0.267 8 T C 1.954 176.710 174.700 0.093 0.000 1.039 8 T CA 1.340 63.421 62.100 -0.033 0.000 1.153 8 T CB -0.290 68.558 68.868 -0.033 0.000 0.863 8 T HN 0.509 nan 8.240 nan 0.000 0.428 9 E N 0.357 120.620 120.200 0.105 0.000 2.077 9 E HA -0.088 4.258 4.350 -0.006 0.000 0.193 9 E C 2.270 179.009 176.600 0.232 0.000 0.989 9 E CA 0.945 57.451 56.400 0.178 0.000 0.800 9 E CB -0.117 29.743 29.700 0.268 0.000 0.746 9 E HN 0.281 nan 8.360 nan 0.000 0.452 10 M N -0.414 119.339 119.600 0.254 0.000 2.279 10 M HA -0.142 4.334 4.480 -0.006 0.000 0.264 10 M C 1.726 178.166 176.300 0.234 0.000 1.062 10 M CA 1.388 56.842 55.300 0.257 0.000 1.099 10 M CB -0.582 32.141 32.600 0.205 0.000 1.394 10 M HN 0.176 nan 8.290 nan 0.000 0.426 11 Y N 0.303 120.636 120.300 0.056 0.000 2.220 11 Y HA -0.087 4.462 4.550 -0.001 0.000 0.291 11 Y C 2.292 178.227 175.900 0.057 0.000 1.129 11 Y CA 1.144 59.272 58.100 0.047 0.000 1.161 11 Y CB -0.699 37.782 38.460 0.034 0.000 0.997 11 Y HN 0.102 nan 8.280 nan 0.000 0.522 12 L N -0.703 120.650 121.223 0.216 0.000 1.994 12 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 12 L C 2.667 179.617 176.870 0.133 0.000 1.071 12 L CA 1.513 56.443 54.840 0.150 0.000 0.745 12 L CB -0.518 41.614 42.059 0.122 0.000 0.892 12 L HN 0.049 nan 8.230 nan 0.000 0.431 13 R N -0.434 120.133 120.500 0.112 0.000 2.120 13 R HA -0.147 4.190 4.340 -0.006 0.000 0.234 13 R C 2.187 178.549 176.300 0.104 0.000 1.123 13 R CA 1.835 57.985 56.100 0.083 0.000 0.975 13 R CB -0.240 30.066 30.300 0.010 0.000 0.866 13 R HN 0.320 nan 8.270 nan 0.000 0.446 14 T N 1.095 115.686 114.554 0.063 0.000 2.788 14 T HA -0.073 4.274 4.350 -0.006 0.000 0.268 14 T C 1.764 176.477 174.700 0.021 0.000 1.044 14 T CA 1.159 63.267 62.100 0.013 0.000 1.139 14 T CB -0.049 68.776 68.868 -0.071 0.000 0.867 14 T HN 0.219 nan 8.240 nan 0.000 0.454 15 I N -0.218 120.379 120.570 0.044 0.000 2.394 15 I HA -0.146 4.021 4.170 -0.006 0.000 0.251 15 I C 2.175 178.327 176.117 0.059 0.000 1.136 15 I CA 1.256 62.580 61.300 0.040 0.000 1.425 15 I CB -0.333 37.703 38.000 0.060 0.000 1.079 15 I HN 0.237 nan 8.210 nan 0.000 0.425 16 Y N 2.022 122.318 120.300 -0.007 0.000 2.163 16 Y HA -0.299 4.247 4.550 -0.006 0.000 0.288 16 Y C 2.251 178.141 175.900 -0.018 0.000 1.136 16 Y CA 1.771 59.867 58.100 -0.007 0.000 1.147 16 Y CB -0.207 38.252 38.460 -0.001 0.000 0.987 16 Y HN 0.166 nan 8.280 nan 0.000 0.509 17 D N 0.268 120.767 120.400 0.164 0.000 2.116 17 D HA -0.233 4.404 4.640 -0.006 0.000 0.193 17 D C 2.217 178.499 176.300 -0.030 0.000 0.998 17 D CA 1.981 56.019 54.000 0.064 0.000 0.836 17 D CB -0.482 40.344 40.800 0.043 0.000 0.951 17 D HN 0.404 nan 8.370 nan 0.000 0.449 18 L N 0.653 121.851 121.223 -0.042 0.000 2.093 18 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 18 L C 2.336 179.146 176.870 -0.100 0.000 1.085 18 L CA 0.957 55.758 54.840 -0.066 0.000 0.755 18 L CB -0.298 41.725 42.059 -0.060 0.000 0.904 18 L HN -0.002 nan 8.230 nan 0.000 0.435 19 E N -0.065 120.053 120.200 -0.137 0.000 2.106 19 E HA -0.252 4.095 4.350 -0.006 0.000 0.192 19 E C 2.028 178.506 176.600 -0.203 0.000 0.984 19 E CA 0.983 57.275 56.400 -0.179 0.000 0.806 19 E CB 0.012 29.579 29.700 -0.222 0.000 0.750 19 E HN 0.462 nan 8.360 nan 0.000 0.458 20 E N 1.053 121.106 120.200 -0.245 0.000 2.106 20 E HA -0.197 4.150 4.350 -0.006 0.000 0.192 20 E C 1.533 178.073 176.600 -0.100 0.000 0.984 20 E CA 0.940 57.225 56.400 -0.192 0.000 0.806 20 E CB 0.178 29.786 29.700 -0.153 0.000 0.750 20 E HN 0.258 nan 8.360 nan 0.000 0.458 21 E N -1.154 118.997 120.200 -0.082 0.000 2.371 21 E HA 0.028 4.375 4.350 -0.006 0.000 0.194 21 E C 0.971 177.533 176.600 -0.063 0.000 1.012 21 E CA 0.406 56.770 56.400 -0.060 0.000 0.860 21 E CB 0.415 30.084 29.700 -0.052 0.000 0.811 21 E HN 0.423 nan 8.360 nan 0.000 0.502 22 G N 1.746 110.498 108.800 -0.079 0.000 2.132 22 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.234 22 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.234 22 G C 0.167 175.020 174.900 -0.079 0.000 0.989 22 G CA 0.289 45.343 45.100 -0.077 0.000 0.676 22 G HN 0.336 nan 8.290 nan 0.000 0.522 23 V N -0.877 118.988 119.914 -0.082 0.000 2.472 23 V HA 0.823 4.939 4.120 -0.006 0.000 0.290 23 V C 0.650 176.678 176.094 -0.109 0.000 1.037 23 V CA 0.095 62.345 62.300 -0.083 0.000 0.908 23 V CB 1.551 33.335 31.823 -0.064 0.000 0.985 23 V HN 0.453 nan 8.190 nan 0.000 0.454 24 T N 8.424 122.897 114.554 -0.135 0.000 2.792 24 T HA 0.164 4.510 4.350 -0.006 0.000 0.286 24 T C -2.416 172.202 174.700 -0.137 0.000 0.970 24 T CA 0.264 62.236 62.100 -0.213 0.000 1.187 24 T CB 0.201 68.912 68.868 -0.260 0.000 0.915 24 T HN 0.783 nan 8.240 nan 0.000 0.529 25 P HA 0.245 nan 4.420 nan 0.000 0.266 25 P C -0.527 176.773 177.300 -0.000 0.000 1.419 25 P CA 0.031 63.099 63.100 -0.053 0.000 1.112 25 P CB 0.085 31.763 31.700 -0.037 0.000 1.438 26 L N 2.971 124.196 121.223 0.003 0.000 2.330 26 L HA 0.422 4.758 4.340 -0.006 0.000 0.271 26 L C 1.871 178.746 176.870 0.009 0.000 1.013 26 L CA -0.997 53.863 54.840 0.033 0.000 0.816 26 L CB 1.826 43.908 42.059 0.039 0.000 1.287 26 L HN 0.187 nan 8.230 nan 0.000 0.435 27 R N 1.186 121.700 120.500 0.023 0.000 2.117 27 R HA -0.183 4.153 4.340 -0.006 0.000 0.243 27 R C 1.997 178.293 176.300 -0.006 0.000 1.143 27 R CA 1.723 57.832 56.100 0.015 0.000 0.968 27 R CB -0.273 30.051 30.300 0.040 0.000 0.863 27 R HN 0.835 nan 8.270 nan 0.000 0.444 28 A N 0.904 123.725 122.820 0.001 0.000 2.019 28 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 28 A C 1.829 179.399 177.584 -0.022 0.000 1.164 28 A CA 1.103 53.136 52.037 -0.005 0.000 0.644 28 A CB -0.205 18.797 19.000 0.002 0.000 0.805 28 A HN 0.111 nan 8.150 nan 0.000 0.449 29 R N -0.194 120.287 120.500 -0.031 0.000 2.073 29 R HA 0.066 4.402 4.340 -0.006 0.000 0.229 29 R C 1.947 178.203 176.300 -0.074 0.000 1.120 29 R CA 1.230 57.303 56.100 -0.046 0.000 0.967 29 R CB -0.831 29.440 30.300 -0.048 0.000 0.862 29 R HN 0.634 nan 8.270 nan 0.000 0.436 30 I N 1.003 121.508 120.570 -0.107 0.000 2.286 30 I HA -0.217 3.950 4.170 -0.006 0.000 0.248 30 I C 2.548 178.573 176.117 -0.152 0.000 1.115 30 I CA 1.228 62.410 61.300 -0.198 0.000 1.392 30 I CB -0.537 37.251 38.000 -0.354 0.000 1.065 30 I HN 0.064 nan 8.210 nan 0.000 0.418 31 A N 0.865 123.634 122.820 -0.084 0.000 1.883 31 A HA -0.240 4.077 4.320 -0.006 0.000 0.217 31 A C 2.206 179.770 177.584 -0.032 0.000 1.186 31 A CA 1.870 53.883 52.037 -0.039 0.000 0.624 31 A CB -0.578 18.415 19.000 -0.011 0.000 0.822 31 A HN 0.463 nan 8.150 nan 0.000 0.444 32 E N -0.787 119.392 120.200 -0.035 0.000 2.015 32 E HA -0.164 4.182 4.350 -0.006 0.000 0.191 32 E C 2.399 178.980 176.600 -0.032 0.000 0.991 32 E CA 0.950 57.334 56.400 -0.028 0.000 0.802 32 E CB -0.206 29.478 29.700 -0.027 0.000 0.759 32 E HN 0.301 nan 8.360 nan 0.000 0.447 33 R N 0.572 121.044 120.500 -0.047 0.000 2.083 33 R HA -0.091 4.246 4.340 -0.006 0.000 0.237 33 R C 2.245 178.525 176.300 -0.033 0.000 1.137 33 R CA 1.106 57.180 56.100 -0.043 0.000 0.951 33 R CB -0.602 29.663 30.300 -0.059 0.000 0.851 33 R HN 0.265 nan 8.270 nan 0.000 0.434 34 L N 0.579 121.771 121.223 -0.052 0.000 2.592 34 L HA 0.071 4.408 4.340 -0.006 0.000 0.227 34 L C -0.145 176.727 176.870 0.004 0.000 1.127 34 L CA -0.159 54.667 54.840 -0.024 0.000 0.884 34 L CB -0.226 41.799 42.059 -0.057 0.000 1.065 34 L HN 0.156 nan 8.230 nan 0.000 0.457 35 D N 1.769 122.166 120.400 -0.004 0.000 2.812 35 D HA -0.204 4.432 4.640 -0.006 0.000 0.237 35 D C -0.030 176.282 176.300 0.020 0.000 1.162 35 D CA 0.891 54.896 54.000 0.008 0.000 0.740 35 D CB -0.367 40.441 40.800 0.013 0.000 1.000 35 D HN 0.433 nan 8.370 nan 0.000 0.416 36 Q N -0.536 119.277 119.800 0.021 0.000 2.528 36 Q HA 0.620 4.956 4.340 -0.006 0.000 0.289 36 Q C -0.009 176.011 176.000 0.034 0.000 1.091 36 Q CA -0.826 55.001 55.803 0.041 0.000 0.797 36 Q CB 1.675 30.460 28.738 0.079 0.000 1.466 36 Q HN 0.307 nan 8.270 nan 0.000 0.436 37 S N -0.956 114.768 115.700 0.039 0.000 2.617 37 S HA 0.341 4.807 4.470 -0.006 0.000 0.269 37 S C 1.072 175.695 174.600 0.038 0.000 1.292 37 S CA -0.213 58.006 58.200 0.032 0.000 1.010 37 S CB 1.099 64.315 63.200 0.028 0.000 0.944 37 S HN 0.852 nan 8.310 nan 0.000 0.536 38 G N 1.562 110.380 108.800 0.029 0.000 2.491 38 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.218 38 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.218 38 G C -0.997 173.927 174.900 0.040 0.000 1.180 38 G CA 0.898 46.018 45.100 0.032 0.000 0.774 38 G HN 0.662 nan 8.290 nan 0.000 0.562 39 P HA -0.065 nan 4.420 nan 0.000 0.216 39 P C 2.025 179.350 177.300 0.040 0.000 1.153 39 P CA 1.800 64.919 63.100 0.031 0.000 0.858 39 P CB -0.289 31.424 31.700 0.023 0.000 0.789 40 T N -0.901 113.683 114.554 0.049 0.000 2.746 40 T HA -0.085 4.261 4.350 -0.006 0.000 0.267 40 T C 1.843 176.603 174.700 0.100 0.000 1.039 40 T CA 1.197 63.334 62.100 0.061 0.000 1.142 40 T CB -0.937 67.972 68.868 0.069 0.000 0.866 40 T HN -0.097 nan 8.240 nan 0.000 0.444 41 V N 1.357 121.351 119.914 0.133 0.000 2.358 41 V HA -0.129 3.988 4.120 -0.006 0.000 0.246 41 V C 2.689 178.889 176.094 0.176 0.000 1.047 41 V CA 1.652 64.085 62.300 0.222 0.000 1.035 41 V CB -0.689 31.219 31.823 0.142 0.000 0.658 41 V HN 0.419 nan 8.190 nan 0.000 0.452 42 S N -0.803 114.957 115.700 0.099 0.000 2.382 42 S HA -0.272 4.194 4.470 -0.006 0.000 0.228 42 S C 1.962 176.595 174.600 0.054 0.000 1.027 42 S CA 1.696 59.940 58.200 0.072 0.000 0.991 42 S CB -0.270 62.958 63.200 0.047 0.000 0.823 42 S HN 0.674 nan 8.310 nan 0.000 0.469 43 Q N 0.623 120.448 119.800 0.041 0.000 2.046 43 Q HA -0.121 4.215 4.340 -0.006 0.000 0.200 43 Q C 1.956 177.949 176.000 -0.012 0.000 0.975 43 Q CA 1.648 57.459 55.803 0.013 0.000 0.836 43 Q CB -0.254 28.487 28.738 0.005 0.000 0.896 43 Q HN 0.440 nan 8.270 nan 0.000 0.428 44 T N 0.194 114.729 114.554 -0.031 0.000 2.777 44 T HA -0.100 4.247 4.350 -0.006 0.000 0.266 44 T C 1.843 176.486 174.700 -0.094 0.000 1.040 44 T CA 1.265 63.277 62.100 -0.147 0.000 1.141 44 T CB -0.195 68.431 68.868 -0.404 0.000 0.868 44 T HN 0.098 nan 8.240 nan 0.000 0.444 45 V N 1.490 121.425 119.914 0.036 0.000 2.392 45 V HA -0.186 3.931 4.120 -0.006 0.000 0.249 45 V C 2.676 178.794 176.094 0.039 0.000 1.059 45 V CA 1.752 64.103 62.300 0.086 0.000 1.051 45 V CB -0.718 31.191 31.823 0.144 0.000 0.658 45 V HN 0.444 nan 8.190 nan 0.000 0.455 46 S N -0.724 114.990 115.700 0.023 0.000 2.356 46 S HA -0.199 4.267 4.470 -0.006 0.000 0.223 46 S C 2.105 176.704 174.600 -0.002 0.000 1.032 46 S CA 1.449 59.656 58.200 0.011 0.000 1.005 46 S CB -0.305 62.899 63.200 0.008 0.000 0.867 46 S HN 0.524 nan 8.310 nan 0.000 0.449 47 R N 0.476 120.963 120.500 -0.020 0.000 2.091 47 R HA -0.008 4.329 4.340 -0.006 0.000 0.238 47 R C 2.380 178.667 176.300 -0.022 0.000 1.136 47 R CA 1.482 57.564 56.100 -0.029 0.000 0.959 47 R CB -0.360 29.907 30.300 -0.054 0.000 0.856 47 R HN 0.430 nan 8.270 nan 0.000 0.437 48 M N -0.273 119.314 119.600 -0.022 0.000 2.175 48 M HA -0.142 4.334 4.480 -0.006 0.000 0.264 48 M C 2.202 178.511 176.300 0.015 0.000 1.063 48 M CA 1.451 56.748 55.300 -0.004 0.000 1.119 48 M CB -0.156 32.451 32.600 0.011 0.000 1.377 48 M HN 0.152 nan 8.290 nan 0.000 0.415 49 E N 0.897 121.109 120.200 0.019 0.000 2.072 49 E HA -0.222 4.124 4.350 -0.006 0.000 0.191 49 E C 2.153 178.761 176.600 0.013 0.000 0.985 49 E CA 1.135 57.548 56.400 0.022 0.000 0.801 49 E CB -0.043 29.671 29.700 0.024 0.000 0.750 49 E HN 0.322 nan 8.360 nan 0.000 0.452 50 R N 0.244 120.748 120.500 0.007 0.000 2.105 50 R HA -0.155 4.181 4.340 -0.006 0.000 0.239 50 R C 0.762 177.064 176.300 0.003 0.000 1.135 50 R CA 1.834 57.936 56.100 0.003 0.000 0.967 50 R CB -0.074 30.225 30.300 -0.002 0.000 0.861 50 R HN 0.212 nan 8.270 nan 0.000 0.442 51 D N -1.149 119.252 120.400 0.002 0.000 2.340 51 D HA 0.101 4.737 4.640 -0.006 0.000 0.220 51 D C 0.754 177.059 176.300 0.009 0.000 1.039 51 D CA 0.944 54.946 54.000 0.002 0.000 0.866 51 D CB 0.645 41.443 40.800 -0.003 0.000 0.913 51 D HN 0.531 nan 8.370 nan 0.000 0.523 52 G N 0.869 109.677 108.800 0.013 0.000 2.136 52 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.242 52 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.242 52 G C 0.947 175.861 174.900 0.024 0.000 0.989 52 G CA 0.235 45.345 45.100 0.017 0.000 0.682 52 G HN 0.413 nan 8.290 nan 0.000 0.522 53 L N -1.248 119.991 121.223 0.027 0.000 2.463 53 L HA 0.457 4.793 4.340 -0.006 0.000 0.219 53 L C 1.086 177.985 176.870 0.048 0.000 1.088 53 L CA 0.919 55.782 54.840 0.037 0.000 0.849 53 L CB -0.015 42.067 42.059 0.038 0.000 1.012 53 L HN 0.480 nan 8.230 nan 0.000 0.468 54 L N -3.673 117.577 121.223 0.045 0.000 2.933 54 L HA 0.590 4.927 4.340 -0.006 0.000 0.271 54 L C -0.997 175.899 176.870 0.043 0.000 1.071 54 L CA -1.059 53.812 54.840 0.052 0.000 0.938 54 L CB 1.556 43.656 42.059 0.068 0.000 1.534 54 L HN -0.238 nan 8.230 nan 0.000 0.396 55 R N -0.458 120.069 120.500 0.045 0.000 2.686 55 R HA 0.824 5.161 4.340 -0.006 0.000 0.283 55 R C -1.529 174.796 176.300 0.042 0.000 0.978 55 R CA -0.927 55.195 56.100 0.037 0.000 0.897 55 R CB 2.565 32.883 30.300 0.031 0.000 1.192 55 R HN 0.509 nan 8.270 nan 0.000 0.457 56 V N 3.212 123.146 119.914 0.034 0.000 2.353 56 V HA 0.324 4.440 4.120 -0.006 0.000 0.264 56 V C 0.544 176.646 176.094 0.013 0.000 1.049 56 V CA -0.521 61.797 62.300 0.031 0.000 0.896 56 V CB 0.762 32.601 31.823 0.027 0.000 1.025 56 V HN 0.924 nan 8.190 nan 0.000 0.475 57 A N 4.271 127.097 122.820 0.011 0.000 2.386 57 A HA 0.530 4.847 4.320 -0.006 0.000 0.246 57 A C 1.750 179.302 177.584 -0.053 0.000 1.089 57 A CA 0.390 52.417 52.037 -0.017 0.000 0.790 57 A CB 0.027 19.019 19.000 -0.015 0.000 1.042 57 A HN 0.981 nan 8.150 nan 0.000 0.497 58 G N 0.172 108.938 108.800 -0.058 0.000 2.469 58 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.220 58 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.220 58 G C 0.640 175.479 174.900 -0.102 0.000 1.136 58 G CA 1.392 46.454 45.100 -0.063 0.000 0.759 58 G HN 0.904 nan 8.290 nan 0.000 0.562 59 D N -1.225 119.065 120.400 -0.185 0.000 2.370 59 D HA 0.139 4.775 4.640 -0.006 0.000 0.230 59 D C 1.285 177.386 176.300 -0.332 0.000 1.143 59 D CA -0.395 53.442 54.000 -0.273 0.000 0.834 59 D CB -0.094 40.482 40.800 -0.373 0.000 0.944 59 D HN 0.414 nan 8.370 nan 0.000 0.504 60 R N -1.329 119.061 120.500 -0.184 0.000 3.426 60 R HA -0.163 4.173 4.340 -0.006 0.000 0.478 60 R C -0.199 176.118 176.300 0.028 0.000 0.673 60 R CA 0.823 56.885 56.100 -0.065 0.000 1.455 60 R CB -2.273 28.010 30.300 -0.028 0.000 2.122 60 R HN 0.494 nan 8.270 nan 0.000 0.418 61 H N 1.407 120.480 119.070 0.005 0.000 2.852 61 H HA 0.246 4.798 4.556 -0.006 0.000 0.362 61 H C 0.406 175.740 175.328 0.010 0.000 1.122 61 H CA -0.085 55.965 56.048 0.004 0.000 1.419 61 H CB 0.520 30.282 29.762 -0.000 0.000 1.401 61 H HN 0.014 nan 8.280 nan 0.000 0.609 62 L N 2.682 123.992 121.223 0.146 0.000 2.272 62 L HA 0.189 4.526 4.340 -0.006 0.000 0.284 62 L C 0.033 176.949 176.870 0.077 0.000 1.045 62 L CA -0.476 54.419 54.840 0.091 0.000 0.842 62 L CB 0.639 42.742 42.059 0.073 0.000 1.224 62 L HN 0.605 nan 8.230 nan 0.000 0.430 63 E N 3.941 124.185 120.200 0.074 0.000 2.167 63 E HA 0.356 4.703 4.350 -0.006 0.000 0.284 63 E C -0.654 175.979 176.600 0.055 0.000 1.016 63 E CA -0.393 56.042 56.400 0.060 0.000 0.817 63 E CB 0.931 30.665 29.700 0.057 0.000 1.080 63 E HN 0.413 nan 8.360 nan 0.000 0.397 64 L N 4.337 125.593 121.223 0.055 0.000 2.453 64 L HA 0.172 4.509 4.340 -0.006 0.000 0.272 64 L C 1.104 178.004 176.870 0.051 0.000 1.182 64 L CA -0.244 54.632 54.840 0.061 0.000 0.858 64 L CB 0.341 42.445 42.059 0.074 0.000 1.120 64 L HN 0.735 nan 8.230 nan 0.000 0.474 65 T N -1.510 113.073 114.554 0.047 0.000 2.689 65 T HA 0.020 4.366 4.350 -0.006 0.000 0.308 65 T C 0.970 175.694 174.700 0.041 0.000 1.021 65 T CA -0.319 61.805 62.100 0.039 0.000 0.973 65 T CB 0.893 69.782 68.868 0.034 0.000 1.113 65 T HN 0.737 nan 8.240 nan 0.000 0.522 66 E N -0.089 120.132 120.200 0.035 0.000 2.072 66 E HA -0.135 4.212 4.350 -0.006 0.000 0.191 66 E C 2.180 178.802 176.600 0.035 0.000 0.985 66 E CA 0.935 57.356 56.400 0.035 0.000 0.801 66 E CB -0.086 29.630 29.700 0.028 0.000 0.750 66 E HN 0.661 nan 8.360 nan 0.000 0.452 67 K N -0.262 120.157 120.400 0.032 0.000 2.025 67 K HA -0.100 4.216 4.320 -0.006 0.000 0.207 67 K C 2.147 178.770 176.600 0.038 0.000 1.049 67 K CA 1.267 57.572 56.287 0.031 0.000 0.933 67 K CB -0.389 32.126 32.500 0.026 0.000 0.714 67 K HN 0.241 nan 8.250 nan 0.000 0.438 68 G N 1.285 110.111 108.800 0.044 0.000 2.476 68 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.218 68 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.218 68 G C 1.608 176.548 174.900 0.067 0.000 1.164 68 G CA 1.034 46.167 45.100 0.056 0.000 0.768 68 G HN 0.334 nan 8.290 nan 0.000 0.560 69 R N 0.476 121.017 120.500 0.069 0.000 2.066 69 R HA 0.068 4.405 4.340 -0.006 0.000 0.232 69 R C 2.938 179.281 176.300 0.072 0.000 1.131 69 R CA 1.497 57.650 56.100 0.088 0.000 0.955 69 R CB -0.449 29.902 30.300 0.085 0.000 0.851 69 R HN 0.276 nan 8.270 nan 0.000 0.432 70 A N 1.329 124.179 122.820 0.050 0.000 1.892 70 A HA -0.212 4.104 4.320 -0.006 0.000 0.218 70 A C 2.209 179.806 177.584 0.021 0.000 1.188 70 A CA 1.510 53.567 52.037 0.034 0.000 0.631 70 A CB -0.833 18.184 19.000 0.028 0.000 0.822 70 A HN 0.439 nan 8.150 nan 0.000 0.447 71 L N -0.907 120.332 121.223 0.027 0.000 2.017 71 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 71 L C 3.036 179.910 176.870 0.007 0.000 1.073 71 L CA 1.543 56.397 54.840 0.022 0.000 0.745 71 L CB -0.600 41.480 42.059 0.036 0.000 0.894 71 L HN 0.472 nan 8.230 nan 0.000 0.432 72 A N 0.062 122.896 122.820 0.023 0.000 1.917 72 A HA -0.260 4.057 4.320 -0.006 0.000 0.219 72 A C 2.080 179.562 177.584 -0.169 0.000 1.182 72 A CA 1.953 53.987 52.037 -0.006 0.000 0.633 72 A CB -0.702 18.361 19.000 0.105 0.000 0.819 72 A HN 0.483 nan 8.150 nan 0.000 0.448 73 I N -0.565 119.927 120.570 -0.130 0.000 2.286 73 I HA -0.219 3.947 4.170 -0.006 0.000 0.245 73 I C 2.951 178.972 176.117 -0.159 0.000 1.104 73 I CA 0.929 62.099 61.300 -0.216 0.000 1.397 73 I CB -0.270 37.703 38.000 -0.045 0.000 1.072 73 I HN 0.345 nan 8.210 nan 0.000 0.417 74 A N 0.240 123.014 122.820 -0.077 0.000 1.940 74 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 74 A C 2.389 179.937 177.584 -0.060 0.000 1.176 74 A CA 1.899 53.907 52.037 -0.049 0.000 0.631 74 A CB -0.892 18.098 19.000 -0.017 0.000 0.814 74 A HN 0.262 nan 8.150 nan 0.000 0.446 75 V N -0.894 118.974 119.914 -0.077 0.000 2.407 75 V HA -0.215 3.901 4.120 -0.006 0.000 0.245 75 V C 2.511 178.541 176.094 -0.106 0.000 1.041 75 V CA 2.082 64.334 62.300 -0.080 0.000 1.040 75 V CB -0.600 31.191 31.823 -0.055 0.000 0.671 75 V HN 0.645 nan 8.190 nan 0.000 0.455 76 M N 0.496 119.975 119.600 -0.202 0.000 2.159 76 M HA -0.143 4.333 4.480 -0.006 0.000 0.263 76 M C 2.177 178.430 176.300 -0.078 0.000 1.063 76 M CA 1.836 57.004 55.300 -0.221 0.000 1.110 76 M CB -0.723 31.541 32.600 -0.561 0.000 1.374 76 M HN 0.210 nan 8.290 nan 0.000 0.411 77 R N 0.061 120.504 120.500 -0.094 0.000 2.070 77 R HA -0.182 4.155 4.340 -0.006 0.000 0.233 77 R C 2.044 178.349 176.300 0.009 0.000 1.137 77 R CA 2.100 58.183 56.100 -0.029 0.000 0.945 77 R CB -0.265 30.014 30.300 -0.035 0.000 0.845 77 R HN 0.406 nan 8.270 nan 0.000 0.430 78 K N -0.934 119.469 120.400 0.004 0.000 2.103 78 K HA -0.252 4.065 4.320 -0.006 0.000 0.207 78 K C 2.119 178.741 176.600 0.037 0.000 1.048 78 K CA 1.935 58.235 56.287 0.021 0.000 0.930 78 K CB -0.441 32.066 32.500 0.012 0.000 0.716 78 K HN 0.427 nan 8.250 nan 0.000 0.444 79 H N 1.185 120.220 119.070 -0.058 0.000 2.293 79 H HA -0.037 4.515 4.556 -0.006 0.000 0.300 79 H C 1.984 177.301 175.328 -0.018 0.000 1.082 79 H CA 1.806 57.819 56.048 -0.059 0.000 1.308 79 H CB 0.231 29.947 29.762 -0.077 0.000 1.375 79 H HN 0.048 nan 8.280 nan 0.000 0.495 80 R N -0.244 120.320 120.500 0.106 0.000 2.115 80 R HA -0.002 4.334 4.340 -0.006 0.000 0.226 80 R C 2.500 178.790 176.300 -0.017 0.000 1.100 80 R CA 1.066 57.207 56.100 0.069 0.000 0.980 80 R CB -0.054 30.332 30.300 0.142 0.000 0.875 80 R HN 0.345 nan 8.270 nan 0.000 0.445 81 L N 0.233 121.449 121.223 -0.012 0.000 2.093 81 L HA -0.112 4.225 4.340 -0.006 0.000 0.208 81 L C 2.630 179.467 176.870 -0.055 0.000 1.085 81 L CA 1.062 55.888 54.840 -0.024 0.000 0.755 81 L CB -0.488 41.572 42.059 0.002 0.000 0.904 81 L HN 0.228 nan 8.230 nan 0.000 0.435 82 A N -0.139 122.637 122.820 -0.074 0.000 1.902 82 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 82 A C 2.152 179.571 177.584 -0.276 0.000 1.181 82 A CA 1.658 53.612 52.037 -0.138 0.000 0.623 82 A CB -0.415 18.505 19.000 -0.133 0.000 0.818 82 A HN 0.419 nan 8.150 nan 0.000 0.443 83 E N -0.684 119.351 120.200 -0.275 0.000 2.058 83 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 83 E C 2.424 178.872 176.600 -0.254 0.000 0.997 83 E CA 0.983 57.228 56.400 -0.258 0.000 0.801 83 E CB -0.161 29.457 29.700 -0.137 0.000 0.746 83 E HN 0.374 nan 8.360 nan 0.000 0.450 84 R N 0.458 120.847 120.500 -0.184 0.000 2.094 84 R HA -0.188 4.148 4.340 -0.006 0.000 0.239 84 R C 2.558 178.754 176.300 -0.173 0.000 1.137 84 R CA 1.044 57.044 56.100 -0.166 0.000 0.943 84 R CB -0.893 29.350 30.300 -0.095 0.000 0.850 84 R HN 0.192 nan 8.270 nan 0.000 0.433 85 L N 1.345 122.483 121.223 -0.142 0.000 2.043 85 L HA -0.180 4.156 4.340 -0.006 0.000 0.212 85 L C 2.231 178.994 176.870 -0.179 0.000 1.075 85 L CA 1.631 56.401 54.840 -0.117 0.000 0.752 85 L CB -0.447 41.583 42.059 -0.047 0.000 0.891 85 L HN 0.126 nan 8.230 nan 0.000 0.432 86 L N -2.056 119.001 121.223 -0.278 0.000 2.056 86 L HA -0.171 4.165 4.340 -0.006 0.000 0.207 86 L C 2.325 178.999 176.870 -0.327 0.000 1.078 86 L CA 0.892 55.533 54.840 -0.333 0.000 0.749 86 L CB -0.515 41.277 42.059 -0.444 0.000 0.901 86 L HN 0.114 nan 8.230 nan 0.000 0.433 87 V N -0.537 119.146 119.914 -0.386 0.000 2.302 87 V HA -0.214 3.902 4.120 -0.006 0.000 0.243 87 V C 2.004 177.884 176.094 -0.357 0.000 1.036 87 V CA 1.776 63.770 62.300 -0.510 0.000 1.020 87 V CB -0.384 31.010 31.823 -0.714 0.000 0.657 87 V HN 0.383 nan 8.190 nan 0.000 0.453 88 D N -0.245 120.002 120.400 -0.255 0.000 2.123 88 D HA -0.073 4.563 4.640 -0.006 0.000 0.200 88 D C 1.960 178.185 176.300 -0.125 0.000 0.976 88 D CA 1.243 55.145 54.000 -0.165 0.000 0.831 88 D CB 0.063 40.792 40.800 -0.119 0.000 0.974 88 D HN 0.354 nan 8.370 nan 0.000 0.469 89 V N 0.174 120.017 119.914 -0.118 0.000 2.743 89 V HA 0.078 4.194 4.120 -0.006 0.000 0.237 89 V C 2.331 178.378 176.094 -0.078 0.000 1.113 89 V CA 0.242 62.495 62.300 -0.078 0.000 1.141 89 V CB 0.081 31.875 31.823 -0.049 0.000 0.873 89 V HN 0.021 nan 8.190 nan 0.000 0.486 90 I N 1.031 121.543 120.570 -0.097 0.000 2.500 90 I HA 0.127 4.293 4.170 -0.006 0.000 0.252 90 I C 1.725 177.777 176.117 -0.109 0.000 1.142 90 I CA 1.361 62.611 61.300 -0.084 0.000 1.451 90 I CB -0.306 37.645 38.000 -0.082 0.000 1.093 90 I HN 0.550 nan 8.210 nan 0.000 0.430 91 G N 1.778 110.478 108.800 -0.167 0.000 2.182 91 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.248 91 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.248 91 G C -0.069 174.716 174.900 -0.191 0.000 1.042 91 G CA -0.263 44.727 45.100 -0.184 0.000 0.775 91 G HN 0.191 nan 8.290 nan 0.000 0.501 92 L N 1.050 122.139 121.223 -0.224 0.000 2.416 92 L HA 0.572 4.909 4.340 -0.006 0.000 0.272 92 L C -1.441 175.287 176.870 -0.237 0.000 1.161 92 L CA -1.726 52.999 54.840 -0.192 0.000 0.845 92 L CB 0.199 42.140 42.059 -0.197 0.000 1.119 92 L HN -0.000 nan 8.230 nan 0.000 0.464 93 P HA -0.084 nan 4.420 nan 0.000 0.263 93 P C -0.167 177.111 177.300 -0.036 0.000 1.175 93 P CA 0.416 63.473 63.100 -0.072 0.000 0.761 93 P CB 0.215 31.929 31.700 0.024 0.000 0.794 94 W N 2.083 123.409 121.300 0.043 0.000 2.304 94 W HA -0.221 4.435 4.660 -0.006 0.000 0.315 94 W C 2.152 178.770 176.519 0.164 0.000 1.233 94 W CA 1.302 58.720 57.345 0.121 0.000 1.261 94 W CB -1.049 28.493 29.460 0.136 0.000 1.150 94 W HN 0.435 nan 8.180 nan 0.000 0.494 95 E N 0.449 120.851 120.200 0.336 0.000 2.147 95 E HA -0.246 4.100 4.350 -0.006 0.000 0.199 95 E C 1.504 178.198 176.600 0.158 0.000 1.005 95 E CA 2.031 58.553 56.400 0.202 0.000 0.810 95 E CB -0.753 29.027 29.700 0.133 0.000 0.736 95 E HN 0.593 nan 8.360 nan 0.000 0.460 96 E N 0.314 120.593 120.200 0.132 0.000 2.389 96 E HA -0.014 4.333 4.350 -0.006 0.000 0.199 96 E C 2.235 178.869 176.600 0.056 0.000 0.978 96 E CA 0.545 56.991 56.400 0.077 0.000 0.912 96 E CB 0.292 30.011 29.700 0.031 0.000 0.907 96 E HN 0.195 nan 8.360 nan 0.000 0.494 97 V N -0.375 119.586 119.914 0.078 0.000 2.594 97 V HA -0.267 3.849 4.120 -0.006 0.000 0.253 97 V C 2.213 178.316 176.094 0.014 0.000 1.069 97 V CA 2.237 64.525 62.300 -0.021 0.000 1.082 97 V CB -0.617 31.159 31.823 -0.078 0.000 0.680 97 V HN 0.251 nan 8.190 nan 0.000 0.469 98 H N 1.251 120.374 119.070 0.089 0.000 2.357 98 H HA 0.079 4.631 4.556 -0.006 0.000 0.301 98 H C 2.224 177.582 175.328 0.049 0.000 1.082 98 H CA 2.150 58.236 56.048 0.065 0.000 1.342 98 H CB -0.342 29.430 29.762 0.016 0.000 1.389 98 H HN 0.491 nan 8.280 nan 0.000 0.511 99 A N 0.467 123.329 122.820 0.070 0.000 1.883 99 A HA -0.243 4.073 4.320 -0.006 0.000 0.217 99 A C 2.329 179.885 177.584 -0.047 0.000 1.186 99 A CA 2.023 54.078 52.037 0.029 0.000 0.624 99 A CB -0.744 18.300 19.000 0.074 0.000 0.822 99 A HN 0.606 nan 8.150 nan 0.000 0.444 100 E N 0.002 120.140 120.200 -0.104 0.000 2.031 100 E HA -0.080 4.266 4.350 -0.006 0.000 0.193 100 E C 2.029 178.438 176.600 -0.318 0.000 0.994 100 E CA 1.675 57.953 56.400 -0.204 0.000 0.800 100 E CB -0.475 29.006 29.700 -0.364 0.000 0.752 100 E HN 0.476 nan 8.360 nan 0.000 0.447 101 A N -0.103 122.461 122.820 -0.426 0.000 2.070 101 A HA -0.188 4.128 4.320 -0.006 0.000 0.220 101 A C 2.428 179.909 177.584 -0.171 0.000 1.159 101 A CA 1.357 53.126 52.037 -0.447 0.000 0.656 101 A CB -1.129 17.454 19.000 -0.695 0.000 0.800 101 A HN 0.552 nan 8.150 nan 0.000 0.453 102 C N -0.872 118.370 119.300 -0.097 0.000 2.456 102 C HA 0.096 4.553 4.460 -0.006 0.000 0.279 102 C C 2.693 177.796 174.990 0.188 0.000 1.427 102 C CA 0.820 59.870 59.018 0.053 0.000 1.778 102 C CB -1.331 26.385 27.740 -0.040 0.000 1.842 102 C HN 0.630 nan 8.230 nan 0.000 0.531 103 R N -1.512 119.124 120.500 0.228 0.000 2.123 103 R HA 0.055 4.391 4.340 -0.006 0.000 0.209 103 R C 1.988 178.522 176.300 0.390 0.000 1.078 103 R CA 0.982 57.308 56.100 0.377 0.000 1.028 103 R CB -0.474 30.023 30.300 0.328 0.000 0.939 103 R HN 0.461 nan 8.270 nan 0.000 0.463 104 W N 2.788 124.088 121.300 -0.001 0.000 2.342 104 W HA -0.151 4.506 4.660 -0.006 0.000 0.297 104 W C 1.978 178.453 176.519 -0.072 0.000 1.213 104 W CA 1.297 58.624 57.345 -0.031 0.000 1.251 104 W CB -0.692 28.733 29.460 -0.058 0.000 1.136 104 W HN 0.292 nan 8.180 nan 0.000 0.526 105 E N -1.083 119.154 120.200 0.062 0.000 2.273 105 E HA -0.246 4.100 4.350 -0.006 0.000 0.198 105 E C 1.353 177.842 176.600 -0.185 0.000 1.002 105 E CA 1.726 58.056 56.400 -0.116 0.000 0.828 105 E CB -0.779 28.779 29.700 -0.236 0.000 0.747 105 E HN 0.388 nan 8.360 nan 0.000 0.491 106 H N 0.076 119.205 119.070 0.097 0.000 2.592 106 H HA 0.116 4.670 4.556 -0.004 0.000 0.265 106 H C 1.899 177.243 175.328 0.026 0.000 0.955 106 H CA 1.183 57.264 56.048 0.056 0.000 1.175 106 H CB 1.109 30.904 29.762 0.055 0.000 1.433 106 H HN 0.321 nan 8.280 nan 0.000 0.537 107 V N -3.116 116.855 119.914 0.094 0.000 3.548 107 V HA 0.251 4.367 4.120 -0.006 0.000 0.279 107 V C 0.895 176.979 176.094 -0.017 0.000 1.446 107 V CA -0.142 62.169 62.300 0.018 0.000 1.023 107 V CB 0.229 32.025 31.823 -0.045 0.000 0.820 107 V HN -0.041 nan 8.190 nan 0.000 0.438 108 M N 3.517 123.117 119.600 0.001 0.000 2.217 108 M HA 0.339 4.815 4.480 -0.006 0.000 0.352 108 M C 0.660 176.960 176.300 -0.000 0.000 1.376 108 M CA 0.374 55.673 55.300 -0.003 0.000 1.107 108 M CB 1.110 33.732 32.600 0.038 0.000 1.723 108 M HN 0.562 nan 8.290 nan 0.000 0.461 109 S N 2.194 117.888 115.700 -0.010 0.000 2.592 109 S HA 0.161 4.627 4.470 -0.006 0.000 0.271 109 S C 0.752 175.352 174.600 -0.000 0.000 1.326 109 S CA -0.722 57.474 58.200 -0.006 0.000 1.024 109 S CB 1.073 64.266 63.200 -0.012 0.000 0.921 109 S HN 0.767 nan 8.310 nan 0.000 0.527 110 E N 0.623 120.824 120.200 0.001 0.000 2.160 110 E HA -0.215 4.132 4.350 -0.006 0.000 0.195 110 E C 1.133 177.734 176.600 0.002 0.000 0.991 110 E CA 1.226 57.627 56.400 0.003 0.000 0.810 110 E CB -0.164 29.538 29.700 0.003 0.000 0.742 110 E HN 0.761 nan 8.360 nan 0.000 0.466 111 D N 0.440 120.840 120.400 -0.001 0.000 2.149 111 D HA -0.137 4.500 4.640 -0.006 0.000 0.198 111 D C 1.896 178.195 176.300 -0.002 0.000 0.990 111 D CA 0.740 54.738 54.000 -0.003 0.000 0.839 111 D CB 0.142 40.938 40.800 -0.006 0.000 0.948 111 D HN 0.003 nan 8.370 nan 0.000 0.460 112 V N 0.742 120.654 119.914 -0.002 0.000 2.488 112 V HA -0.132 3.984 4.120 -0.006 0.000 0.246 112 V C 2.347 178.447 176.094 0.011 0.000 1.046 112 V CA 1.317 63.618 62.300 0.002 0.000 1.053 112 V CB -0.308 31.514 31.823 -0.002 0.000 0.679 112 V HN 0.202 nan 8.190 nan 0.000 0.458 113 E N 0.083 120.290 120.200 0.012 0.000 2.058 113 E HA -0.263 4.084 4.350 -0.006 0.000 0.194 113 E C 2.465 179.071 176.600 0.009 0.000 0.997 113 E CA 1.389 57.797 56.400 0.014 0.000 0.801 113 E CB -0.223 29.484 29.700 0.011 0.000 0.746 113 E HN 0.495 nan 8.360 nan 0.000 0.450 114 R N 0.523 121.026 120.500 0.006 0.000 2.083 114 R HA -0.112 4.224 4.340 -0.006 0.000 0.237 114 R C 2.382 178.684 176.300 0.004 0.000 1.137 114 R CA 1.302 57.405 56.100 0.005 0.000 0.951 114 R CB -0.180 30.122 30.300 0.003 0.000 0.851 114 R HN 0.062 nan 8.270 nan 0.000 0.434 115 R N 0.250 120.753 120.500 0.004 0.000 2.189 115 R HA -0.004 4.332 4.340 -0.006 0.000 0.218 115 R C 2.166 178.469 176.300 0.005 0.000 1.074 115 R CA 0.653 56.755 56.100 0.004 0.000 0.991 115 R CB -0.036 30.266 30.300 0.002 0.000 0.883 115 R HN 0.236 nan 8.270 nan 0.000 0.457 116 L N -0.264 120.965 121.223 0.009 0.000 2.095 116 L HA -0.115 4.221 4.340 -0.006 0.000 0.204 116 L C 2.180 179.051 176.870 0.003 0.000 1.080 116 L CA 0.853 55.699 54.840 0.009 0.000 0.759 116 L CB -0.313 41.756 42.059 0.016 0.000 0.914 116 L HN 0.042 nan 8.230 nan 0.000 0.439 117 V N 0.376 120.292 119.914 0.003 0.000 2.324 117 V HA -0.348 3.769 4.120 -0.006 0.000 0.250 117 V C 2.498 178.592 176.094 0.000 0.000 1.060 117 V CA 1.897 64.198 62.300 0.002 0.000 1.042 117 V CB -0.520 31.305 31.823 0.004 0.000 0.650 117 V HN 0.446 nan 8.190 nan 0.000 0.450 118 K N -0.504 119.897 120.400 0.001 0.000 2.001 118 K HA -0.103 4.213 4.320 -0.006 0.000 0.208 118 K C 2.066 178.665 176.600 -0.003 0.000 1.048 118 K CA 1.363 57.650 56.287 -0.001 0.000 0.932 118 K CB -0.474 32.026 32.500 0.000 0.000 0.715 118 K HN 0.315 nan 8.250 nan 0.000 0.437 119 V N 1.979 121.892 119.914 -0.002 0.000 2.453 119 V HA -0.211 3.906 4.120 -0.006 0.000 0.252 119 V C 1.836 177.924 176.094 -0.010 0.000 1.068 119 V CA 1.584 63.881 62.300 -0.005 0.000 1.070 119 V CB -0.429 31.393 31.823 -0.002 0.000 0.664 119 V HN 0.287 nan 8.190 nan 0.000 0.461 120 L N -0.301 120.915 121.223 -0.011 0.000 2.653 120 L HA 0.295 4.631 4.340 -0.006 0.000 0.231 120 L C 0.395 177.258 176.870 -0.013 0.000 1.153 120 L CA 0.037 54.866 54.840 -0.017 0.000 0.933 120 L CB -0.898 41.148 42.059 -0.022 0.000 1.175 120 L HN 0.456 nan 8.230 nan 0.000 0.473 121 N N 1.461 120.157 118.700 -0.008 0.000 2.727 121 N HA -0.231 4.505 4.740 -0.006 0.000 0.251 121 N C -0.711 174.797 175.510 -0.003 0.000 1.040 121 N CA 0.295 53.342 53.050 -0.005 0.000 0.712 121 N CB -1.351 37.133 38.487 -0.006 0.000 0.912 121 N HN 0.443 nan 8.380 nan 0.000 0.545 122 N N -2.308 116.391 118.700 -0.001 0.000 2.667 122 N HA -0.131 4.606 4.740 -0.006 0.000 0.263 122 N C -2.370 173.142 175.510 0.003 0.000 1.038 122 N CA 0.603 53.654 53.050 0.002 0.000 0.749 122 N CB -0.386 38.103 38.487 0.004 0.000 0.892 122 N HN 0.451 nan 8.380 nan 0.000 0.546 123 P HA 0.064 nan 4.420 nan 0.000 0.272 123 P C 0.795 178.101 177.300 0.010 0.000 1.223 123 P CA 0.189 63.290 63.100 0.001 0.000 0.784 123 P CB 0.845 32.541 31.700 -0.006 0.000 0.923 124 T N -3.326 111.237 114.554 0.015 0.000 3.043 124 T HA 0.211 4.558 4.350 -0.006 0.000 0.272 124 T C 0.395 175.115 174.700 0.033 0.000 0.990 124 T CA 0.065 62.179 62.100 0.023 0.000 0.897 124 T CB -0.425 68.456 68.868 0.023 0.000 1.111 124 T HN 0.616 nan 8.240 nan 0.000 0.529 125 T N -0.035 114.537 114.554 0.030 0.000 2.868 125 T HA 0.669 5.015 4.350 -0.006 0.000 0.306 125 T C -0.306 174.417 174.700 0.037 0.000 1.224 125 T CA -0.397 61.730 62.100 0.045 0.000 1.012 125 T CB 1.694 70.588 68.868 0.044 0.000 1.221 125 T HN 0.344 nan 8.240 nan 0.000 0.499 126 S N 1.185 116.926 115.700 0.068 0.000 2.603 126 S HA 0.381 4.847 4.470 -0.006 0.000 0.268 126 S C -1.503 173.086 174.600 -0.017 0.000 1.317 126 S CA -1.076 57.154 58.200 0.050 0.000 1.012 126 S CB 0.395 63.705 63.200 0.183 0.000 0.926 126 S HN 0.654 nan 8.310 nan 0.000 0.539 127 P HA -0.061 nan 4.420 nan 0.000 0.223 127 P C 0.530 177.721 177.300 -0.182 0.000 1.144 127 P CA 1.142 64.127 63.100 -0.191 0.000 0.783 127 P CB -0.259 31.228 31.700 -0.355 0.000 0.771 128 F N -1.147 118.912 119.950 0.182 0.000 2.765 128 F HA 0.365 4.888 4.527 -0.006 0.000 0.302 128 F C 1.977 177.814 175.800 0.062 0.000 1.111 128 F CA 0.509 58.576 58.000 0.112 0.000 1.359 128 F CB -0.270 38.796 39.000 0.110 0.000 1.097 128 F HN 0.049 nan 8.300 nan 0.000 0.577 129 G N 0.027 108.926 108.800 0.165 0.000 2.279 129 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.223 129 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.223 129 G C 0.084 175.049 174.900 0.109 0.000 1.015 129 G CA -0.363 44.803 45.100 0.109 0.000 0.621 129 G HN 0.359 nan 8.290 nan 0.000 0.506 130 N N 3.431 122.221 118.700 0.149 0.000 2.441 130 N HA 0.464 5.201 4.740 -0.006 0.000 0.251 130 N C -2.175 173.405 175.510 0.118 0.000 1.242 130 N CA -0.314 52.816 53.050 0.134 0.000 0.898 130 N CB 0.706 39.292 38.487 0.166 0.000 1.100 130 N HN 0.319 nan 8.380 nan 0.000 0.443 131 P HA 0.157 nan 4.420 nan 0.000 0.274 131 P C -0.463 176.897 177.300 0.101 0.000 1.231 131 P CA -0.074 63.080 63.100 0.089 0.000 0.790 131 P CB 0.751 32.499 31.700 0.081 0.000 0.951 132 I N 4.164 124.780 120.570 0.076 0.000 2.297 132 I HA 0.230 4.396 4.170 -0.006 0.000 0.291 132 I C -1.647 174.505 176.117 0.057 0.000 1.033 132 I CA -2.181 59.157 61.300 0.064 0.000 1.253 132 I CB 1.098 39.124 38.000 0.044 0.000 1.396 132 I HN 0.204 nan 8.210 nan 0.000 0.476 133 P HA 0.203 nan 4.420 nan 0.000 0.278 133 P C 0.528 177.841 177.300 0.021 0.000 1.258 133 P CA -0.104 63.031 63.100 0.058 0.000 0.811 133 P CB 1.031 32.773 31.700 0.071 0.000 1.063 134 G N 0.605 109.425 108.800 0.033 0.000 2.249 134 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.273 134 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.273 134 G C 0.666 175.575 174.900 0.015 0.000 1.036 134 G CA 0.437 45.549 45.100 0.020 0.000 0.824 134 G HN 0.480 nan 8.290 nan 0.000 0.504 135 L N -0.974 120.261 121.223 0.020 0.000 2.217 135 L HA -0.011 4.325 4.340 -0.006 0.000 0.211 135 L C 2.856 179.736 176.870 0.016 0.000 1.107 135 L CA 0.884 55.734 54.840 0.017 0.000 0.783 135 L CB -0.331 41.739 42.059 0.019 0.000 0.919 135 L HN 0.295 nan 8.230 nan 0.000 0.442 136 V N 0.454 120.379 119.914 0.019 0.000 2.244 136 V HA -0.213 3.903 4.120 -0.006 0.000 0.244 136 V C 2.500 178.603 176.094 0.015 0.000 1.042 136 V CA 1.949 64.259 62.300 0.017 0.000 1.006 136 V CB -0.514 31.321 31.823 0.020 0.000 0.641 136 V HN 0.578 nan 8.190 nan 0.000 0.446 137 E N 0.326 120.536 120.200 0.016 0.000 2.409 137 E HA -0.164 4.183 4.350 -0.006 0.000 0.198 137 E C 2.103 178.709 176.600 0.011 0.000 1.024 137 E CA 0.747 57.155 56.400 0.014 0.000 0.861 137 E CB -0.477 29.233 29.700 0.017 0.000 0.788 137 E HN 0.534 nan 8.360 nan 0.000 0.521 138 L N 0.717 121.945 121.223 0.010 0.000 2.376 138 L HA 0.005 4.342 4.340 -0.006 0.000 0.219 138 L C 0.796 177.671 176.870 0.007 0.000 1.133 138 L CA 1.305 56.150 54.840 0.007 0.000 0.816 138 L CB -0.385 41.678 42.059 0.007 0.000 0.933 138 L HN 0.413 nan 8.230 nan 0.000 0.449 139 G N 0.124 108.929 108.800 0.008 0.000 2.207 139 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.216 139 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.216 139 G C -0.345 174.560 174.900 0.007 0.000 1.053 139 G CA 0.094 45.198 45.100 0.008 0.000 0.764 139 G HN 0.225 nan 8.290 nan 0.000 0.495 140 V N 0.000 119.919 119.914 0.008 0.000 2.409 140 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 140 V CA 0.000 62.305 62.300 0.008 0.000 1.235 140 V CB 0.000 31.827 31.823 0.007 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556