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 2bng_1_B DATA FIRST_RESID 12 DATA SEQUENCE PETTEAIRAV EAFLNALQNE DFDTVDAALG DDLVYENVGF SRIRGGRRTA DATA SEQUENCE TLLRRXQGRV GFEVKIHRIG ADGAAVLTER TDALIIGPLR VQFWVCGVFE DATA SEQUENCE VDDGRITLWR DYFDVYDXFK GLLRGLVALV VPS 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.299 177.300 -0.002 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 13 E N 0.233 120.433 120.200 0.000 0.000 2.153 13 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 13 E C 1.123 177.723 176.600 0.001 0.000 0.988 13 E CA 1.864 58.264 56.400 0.001 0.000 0.811 13 E CB 0.275 29.977 29.700 0.004 0.000 0.746 13 E HN 0.517 nan 8.360 nan 0.000 0.466 14 T N -0.304 114.252 114.554 0.004 0.000 2.674 14 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 14 T C 1.862 176.562 174.700 -0.001 0.000 1.039 14 T CA 1.814 63.917 62.100 0.006 0.000 1.150 14 T CB -0.502 68.371 68.868 0.008 0.000 0.864 14 T HN 0.238 nan 8.240 nan 0.000 0.427 15 T N 1.633 116.185 114.554 -0.004 0.000 2.759 15 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 15 T C 1.878 176.568 174.700 -0.017 0.000 1.042 15 T CA 1.361 63.455 62.100 -0.010 0.000 1.140 15 T CB -0.262 68.601 68.868 -0.009 0.000 0.864 15 T HN 0.496 nan 8.240 nan 0.000 0.455 16 E N 0.825 121.016 120.200 -0.015 0.000 2.031 16 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 16 E C 2.501 179.084 176.600 -0.029 0.000 0.994 16 E CA 1.036 57.424 56.400 -0.020 0.000 0.800 16 E CB -0.227 29.464 29.700 -0.014 0.000 0.752 16 E HN 0.478 nan 8.360 nan 0.000 0.447 17 A N 0.987 123.794 122.820 -0.021 0.000 1.908 17 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 17 A C 2.165 179.719 177.584 -0.049 0.000 1.181 17 A CA 1.451 53.472 52.037 -0.027 0.000 0.627 17 A CB -0.700 18.300 19.000 -0.001 0.000 0.818 17 A HN 0.322 nan 8.150 nan 0.000 0.445 18 I N -1.188 119.359 120.570 -0.038 0.000 2.163 18 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 18 I C 2.826 178.896 176.117 -0.079 0.000 1.085 18 I CA 1.654 62.923 61.300 -0.052 0.000 1.347 18 I CB -0.285 37.699 38.000 -0.026 0.000 1.044 18 I HN 0.277 nan 8.210 nan 0.000 0.408 19 R N 0.384 120.847 120.500 -0.063 0.000 2.092 19 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 19 R C 2.431 178.682 176.300 -0.082 0.000 1.119 19 R CA 1.362 57.423 56.100 -0.066 0.000 0.970 19 R CB -0.395 29.876 30.300 -0.048 0.000 0.864 19 R HN 0.384 nan 8.270 nan 0.000 0.440 20 A N 0.345 123.115 122.820 -0.084 0.000 1.908 20 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 20 A C 2.268 179.769 177.584 -0.140 0.000 1.181 20 A CA 1.532 53.512 52.037 -0.094 0.000 0.627 20 A CB -0.531 18.416 19.000 -0.089 0.000 0.818 20 A HN 0.140 nan 8.150 nan 0.000 0.445 21 V N -0.106 119.675 119.914 -0.222 0.000 2.358 21 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 21 V C 2.412 178.334 176.094 -0.287 0.000 1.047 21 V CA 2.228 64.286 62.300 -0.403 0.000 1.035 21 V CB -0.815 30.638 31.823 -0.617 0.000 0.658 21 V HN 0.631 nan 8.190 nan 0.000 0.452 22 E N 0.303 120.385 120.200 -0.198 0.000 2.051 22 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 22 E C 2.357 178.868 176.600 -0.148 0.000 0.991 22 E CA 1.320 57.625 56.400 -0.158 0.000 0.799 22 E CB -0.358 29.275 29.700 -0.111 0.000 0.748 22 E HN 0.580 nan 8.360 nan 0.000 0.449 23 A N 1.060 123.812 122.820 -0.113 0.000 1.908 23 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 23 A C 1.998 179.517 177.584 -0.107 0.000 1.181 23 A CA 1.322 53.301 52.037 -0.096 0.000 0.627 23 A CB -0.752 18.210 19.000 -0.063 0.000 0.818 23 A HN 0.369 nan 8.150 nan 0.000 0.445 24 F N 0.461 120.261 119.950 -0.249 0.000 2.102 24 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 24 F C 1.817 177.436 175.800 -0.303 0.000 1.105 24 F CA 1.738 59.562 58.000 -0.293 0.000 1.239 24 F CB -0.366 38.401 39.000 -0.388 0.000 0.991 24 F HN 0.131 nan 8.300 nan 0.000 0.474 25 L N 0.148 121.021 121.223 -0.582 0.000 2.156 25 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 25 L C 2.250 178.872 176.870 -0.414 0.000 1.095 25 L CA 0.844 55.323 54.840 -0.602 0.000 0.770 25 L CB -0.787 41.074 42.059 -0.329 0.000 0.914 25 L HN 0.150 nan 8.230 nan 0.000 0.439 26 N N 0.367 118.888 118.700 -0.299 0.000 2.188 26 N HA -0.138 4.601 4.740 -0.000 0.000 0.184 26 N C 1.897 177.259 175.510 -0.246 0.000 1.018 26 N CA 1.481 54.399 53.050 -0.221 0.000 0.858 26 N CB -0.168 38.222 38.487 -0.161 0.000 0.989 26 N HN 0.307 nan 8.380 nan 0.000 0.426 27 A N 1.575 124.217 122.820 -0.296 0.000 1.877 27 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 27 A C 2.426 179.776 177.584 -0.390 0.000 1.186 27 A CA 0.832 52.688 52.037 -0.301 0.000 0.620 27 A CB -0.796 18.058 19.000 -0.244 0.000 0.822 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 L N -0.786 120.147 121.223 -0.484 0.000 1.990 28 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 28 L C 3.008 179.800 176.870 -0.131 0.000 1.072 28 L CA 2.244 56.866 54.840 -0.363 0.000 0.755 28 L CB -0.510 41.242 42.059 -0.511 0.000 0.889 28 L HN 0.689 nan 8.230 nan 0.000 0.432 29 Q N -0.122 119.593 119.800 -0.142 0.000 2.124 29 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 29 Q C 1.385 177.329 176.000 -0.094 0.000 0.977 29 Q CA 1.735 57.505 55.803 -0.055 0.000 0.850 29 Q CB 0.101 28.787 28.738 -0.087 0.000 0.901 29 Q HN 0.430 nan 8.270 nan 0.000 0.429 30 N N 0.604 119.206 118.700 -0.162 0.000 2.336 30 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 30 N C -0.771 174.606 175.510 -0.221 0.000 1.113 30 N CA 0.547 53.501 53.050 -0.160 0.000 0.858 30 N CB 0.480 38.878 38.487 -0.148 0.000 0.970 30 N HN 0.295 nan 8.380 nan 0.000 0.471 31 E N 0.250 120.235 120.200 -0.359 0.000 2.476 31 E HA -0.213 4.137 4.350 -0.000 0.000 0.251 31 E C -0.887 175.295 176.600 -0.697 0.000 1.130 31 E CA 0.401 56.400 56.400 -0.669 0.000 0.736 31 E CB -1.095 28.484 29.700 -0.202 0.000 1.298 31 E HN 0.253 nan 8.360 nan 0.000 0.400 32 D N -0.355 119.705 120.400 -0.567 0.000 2.522 32 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 32 D C 0.227 176.353 176.300 -0.289 0.000 1.149 32 D CA -0.292 53.524 54.000 -0.306 0.000 0.981 32 D CB -0.166 40.519 40.800 -0.193 0.000 1.041 32 D HN 0.051 nan 8.370 nan 0.000 0.518 33 F N 0.923 120.886 119.950 0.023 0.000 2.456 33 F HA 0.033 4.559 4.527 -0.000 0.000 0.298 33 F C 1.748 177.573 175.800 0.041 0.000 1.104 33 F CA 0.345 58.370 58.000 0.041 0.000 1.435 33 F CB 0.009 39.041 39.000 0.052 0.000 1.078 33 F HN 0.249 nan 8.300 nan 0.000 0.546 34 D N -0.683 119.817 120.400 0.167 0.000 2.117 34 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 34 D C 2.245 178.591 176.300 0.076 0.000 0.982 34 D CA 1.660 55.725 54.000 0.109 0.000 0.828 34 D CB -0.543 40.301 40.800 0.073 0.000 0.967 34 D HN 0.091 nan 8.370 nan 0.000 0.464 35 T N 0.090 114.668 114.554 0.040 0.000 2.708 35 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 35 T C 2.191 176.935 174.700 0.073 0.000 1.037 35 T CA 0.741 62.856 62.100 0.025 0.000 1.146 35 T CB -0.421 68.433 68.868 -0.024 0.000 0.865 35 T HN -0.036 nan 8.240 nan 0.000 0.435 36 V N 2.163 122.137 119.914 0.099 0.000 2.282 36 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 36 V C 2.471 178.681 176.094 0.194 0.000 1.057 36 V CA 1.867 64.300 62.300 0.222 0.000 1.032 36 V CB -0.591 31.397 31.823 0.274 0.000 0.645 36 V HN 0.479 nan 8.190 nan 0.000 0.447 37 D N 0.131 120.629 120.400 0.163 0.000 2.106 37 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 37 D C 2.240 178.579 176.300 0.065 0.000 0.997 37 D CA 1.918 55.985 54.000 0.112 0.000 0.834 37 D CB -0.234 40.628 40.800 0.103 0.000 0.956 37 D HN 0.453 nan 8.370 nan 0.000 0.448 38 A N 0.961 123.814 122.820 0.055 0.000 1.978 38 A HA -0.085 4.234 4.320 -0.000 0.000 0.220 38 A C 2.249 179.836 177.584 0.006 0.000 1.170 38 A CA 2.207 54.260 52.037 0.027 0.000 0.636 38 A CB -0.487 18.526 19.000 0.022 0.000 0.810 38 A HN 0.267 nan 8.150 nan 0.000 0.448 39 A N -1.065 121.760 122.820 0.009 0.000 2.119 39 A HA 0.366 4.685 4.320 -0.000 0.000 0.216 39 A C 0.894 178.390 177.584 -0.146 0.000 1.152 39 A CA 0.212 52.216 52.037 -0.054 0.000 0.708 39 A CB -0.243 18.758 19.000 0.001 0.000 0.805 39 A HN 0.410 nan 8.150 nan 0.000 0.460 40 L N 0.615 121.776 121.223 -0.104 0.000 2.275 40 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 40 L C 0.867 177.712 176.870 -0.042 0.000 1.046 40 L CA -0.785 53.985 54.840 -0.116 0.000 0.805 40 L CB 1.372 43.388 42.059 -0.072 0.000 1.193 40 L HN 0.271 nan 8.230 nan 0.000 0.426 41 G N 1.162 109.941 108.800 -0.036 0.000 2.483 41 G HA2 0.028 3.988 3.960 -0.000 0.000 0.248 41 G HA3 0.028 3.988 3.960 -0.000 0.000 0.248 41 G C 0.466 175.374 174.900 0.015 0.000 1.248 41 G CA -0.419 44.678 45.100 -0.005 0.000 0.838 41 G HN 0.700 nan 8.290 nan 0.000 0.566 42 D N 0.826 121.237 120.400 0.018 0.000 2.158 42 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 42 D C 0.995 177.314 176.300 0.031 0.000 0.995 42 D CA 1.238 55.253 54.000 0.025 0.000 0.846 42 D CB 0.183 40.995 40.800 0.021 0.000 0.941 42 D HN 0.368 nan 8.370 nan 0.000 0.456 43 D N 0.186 120.603 120.400 0.030 0.000 2.460 43 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 43 D C 0.271 176.598 176.300 0.045 0.000 1.170 43 D CA -0.397 53.623 54.000 0.034 0.000 0.827 43 D CB -0.331 40.485 40.800 0.027 0.000 0.973 43 D HN 0.088 nan 8.370 nan 0.000 0.496 44 L N 1.604 122.860 121.223 0.055 0.000 2.578 44 L HA -0.012 4.328 4.340 -0.000 0.000 0.279 44 L C -0.154 176.775 176.870 0.098 0.000 1.227 44 L CA 0.170 55.059 54.840 0.082 0.000 0.900 44 L CB 0.610 42.727 42.059 0.097 0.000 1.144 44 L HN -0.040 nan 8.230 nan 0.000 0.496 45 V N 6.754 126.729 119.914 0.103 0.000 2.398 45 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 45 V C -1.294 174.896 176.094 0.160 0.000 1.026 45 V CA -0.564 61.794 62.300 0.097 0.000 0.868 45 V CB 1.247 33.094 31.823 0.039 0.000 0.982 45 V HN 0.760 nan 8.190 nan 0.000 0.443 46 Y N 4.990 125.265 120.300 -0.042 0.000 2.338 46 Y HA 0.679 5.229 4.550 -0.000 0.000 0.328 46 Y C -0.440 175.313 175.900 -0.244 0.000 0.965 46 Y CA -1.310 56.697 58.100 -0.156 0.000 1.208 46 Y CB 1.572 39.944 38.460 -0.147 0.000 1.132 46 Y HN 0.851 nan 8.280 nan 0.000 0.469 47 E N 4.853 124.816 120.200 -0.394 0.000 2.199 47 E HA 0.334 4.683 4.350 -0.000 0.000 0.265 47 E C -1.079 175.185 176.600 -0.560 0.000 0.882 47 E CA -0.969 55.138 56.400 -0.488 0.000 0.759 47 E CB 1.200 30.717 29.700 -0.305 0.000 1.148 47 E HN 0.544 nan 8.360 nan 0.000 0.412 48 N N 2.500 120.890 118.700 -0.518 0.000 2.462 48 N HA 0.079 4.819 4.740 -0.000 0.000 0.242 48 N C -0.360 175.003 175.510 -0.246 0.000 1.010 48 N CA -0.214 52.689 53.050 -0.245 0.000 0.939 48 N CB 1.683 40.178 38.487 0.014 0.000 1.127 48 N HN 0.300 nan 8.380 nan 0.000 0.509 49 V N 1.712 121.375 119.914 -0.417 0.000 2.540 49 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 49 V C 1.289 177.164 176.094 -0.365 0.000 1.024 49 V CA 1.146 63.194 62.300 -0.421 0.000 1.105 49 V CB -0.033 31.437 31.823 -0.589 0.000 0.938 49 V HN 0.972 nan 8.190 nan 0.000 0.482 50 G N 4.276 112.832 108.800 -0.407 0.000 2.176 50 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.253 50 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.253 50 G C 0.126 174.465 174.900 -0.937 0.000 0.979 50 G CA 0.772 45.481 45.100 -0.652 0.000 0.641 50 G HN 0.967 nan 8.290 nan 0.000 0.530 51 F N 0.886 120.722 119.950 -0.191 0.000 2.577 51 F HA 0.449 4.976 4.527 -0.000 0.000 0.282 51 F C 1.257 176.971 175.800 -0.144 0.000 0.957 51 F CA 0.782 58.705 58.000 -0.129 0.000 1.168 51 F CB 0.545 39.511 39.000 -0.056 0.000 0.958 51 F HN 0.612 nan 8.300 nan 0.000 0.702 52 S N 0.063 115.734 115.700 -0.048 0.000 2.533 52 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 52 S C -1.182 173.267 174.600 -0.252 0.000 1.143 52 S CA -0.845 57.268 58.200 -0.144 0.000 0.891 52 S CB 2.780 65.879 63.200 -0.169 0.000 1.105 52 S HN 0.214 nan 8.310 nan 0.000 0.468 53 R N 1.961 122.339 120.500 -0.203 0.000 2.575 53 R HA 0.743 5.082 4.340 -0.000 0.000 0.293 53 R C -1.745 174.472 176.300 -0.138 0.000 0.983 53 R CA -0.736 55.241 56.100 -0.205 0.000 0.887 53 R CB 1.178 31.391 30.300 -0.145 0.000 1.184 53 R HN 0.837 nan 8.270 nan 0.000 0.445 54 I N 3.344 123.846 120.570 -0.114 0.000 2.545 54 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 54 I C -0.519 175.624 176.117 0.043 0.000 1.040 54 I CA -1.059 60.237 61.300 -0.007 0.000 1.068 54 I CB 2.355 40.395 38.000 0.066 0.000 1.251 54 I HN 0.471 nan 8.210 nan 0.000 0.424 55 R N 3.131 123.656 120.500 0.042 0.000 2.393 55 R HA 0.766 5.105 4.340 -0.000 0.000 0.310 55 R C -0.563 175.774 176.300 0.063 0.000 0.968 55 R CA -0.485 55.645 56.100 0.051 0.000 0.867 55 R CB 1.908 32.225 30.300 0.028 0.000 1.124 55 R HN 0.896 nan 8.270 nan 0.000 0.450 56 G N 0.900 109.743 108.800 0.072 0.000 3.438 56 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.684 56 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.684 56 G C 0.612 175.562 174.900 0.084 0.000 1.192 56 G CA -0.536 44.603 45.100 0.066 0.000 1.013 56 G HN 0.740 nan 8.290 nan 0.000 0.530 57 G N 1.254 110.096 108.800 0.070 0.000 2.469 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 57 G C 1.665 176.611 174.900 0.077 0.000 1.150 57 G CA 1.647 46.788 45.100 0.068 0.000 0.763 57 G HN 0.787 nan 8.290 nan 0.000 0.561 58 R N -0.485 120.054 120.500 0.065 0.000 2.073 58 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 58 R C 2.682 179.023 176.300 0.069 0.000 1.120 58 R CA 1.010 57.147 56.100 0.062 0.000 0.967 58 R CB -0.224 30.104 30.300 0.047 0.000 0.862 58 R HN 0.313 nan 8.270 nan 0.000 0.436 59 R N 0.026 120.568 120.500 0.070 0.000 2.096 59 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 59 R C 1.641 178.004 176.300 0.105 0.000 1.127 59 R CA 2.020 58.165 56.100 0.074 0.000 0.968 59 R CB -0.160 30.180 30.300 0.067 0.000 0.861 59 R HN 0.125 nan 8.270 nan 0.000 0.440 60 T N 0.309 114.944 114.554 0.136 0.000 2.770 60 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 60 T C 1.843 176.653 174.700 0.183 0.000 1.039 60 T CA 1.169 63.382 62.100 0.187 0.000 1.142 60 T CB -0.321 68.680 68.868 0.222 0.000 0.868 60 T HN 0.442 nan 8.240 nan 0.000 0.435 61 A N 1.688 124.602 122.820 0.158 0.000 1.908 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 61 A C 2.626 180.278 177.584 0.113 0.000 1.181 61 A CA 2.453 54.589 52.037 0.166 0.000 0.627 61 A CB -1.319 17.763 19.000 0.137 0.000 0.818 61 A HN 0.593 nan 8.150 nan 0.000 0.445 62 T N -2.132 112.466 114.554 0.074 0.000 2.904 62 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 62 T C 1.786 176.496 174.700 0.016 0.000 1.059 62 T CA 1.346 63.459 62.100 0.021 0.000 1.137 62 T CB -0.364 68.514 68.868 0.017 0.000 0.879 62 T HN 0.188 nan 8.240 nan 0.000 0.467 63 L N 0.466 121.731 121.223 0.070 0.000 2.046 63 L HA 0.196 4.535 4.340 -0.000 0.000 0.208 63 L C 2.443 179.379 176.870 0.110 0.000 1.077 63 L CA 1.523 56.417 54.840 0.089 0.000 0.747 63 L CB -0.438 41.700 42.059 0.132 0.000 0.896 63 L HN 0.312 nan 8.230 nan 0.000 0.432 64 L N -1.029 120.290 121.223 0.159 0.000 2.056 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 64 L C 2.745 179.617 176.870 0.003 0.000 1.078 64 L CA 1.306 56.297 54.840 0.252 0.000 0.749 64 L CB -0.588 41.700 42.059 0.382 0.000 0.901 64 L HN 0.257 nan 8.230 nan 0.000 0.433 65 R N 0.305 120.618 120.500 -0.312 0.000 2.105 65 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 65 R C 1.257 177.238 176.300 -0.531 0.000 1.135 65 R CA 0.933 56.467 56.100 -0.943 0.000 0.967 65 R CB 0.117 30.086 30.300 -0.552 0.000 0.861 65 R HN 0.278 nan 8.270 nan 0.000 0.442 69 G N 2.655 111.448 108.800 -0.011 0.000 2.225 69 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.254 69 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.254 69 G C 0.605 175.482 174.900 -0.038 0.000 0.988 69 G CA 0.648 45.736 45.100 -0.022 0.000 0.625 69 G HN 0.701 nan 8.290 nan 0.000 0.527 70 R N -0.408 120.060 120.500 -0.052 0.000 2.276 70 R HA 0.527 4.867 4.340 -0.000 0.000 0.195 70 R C 0.724 176.972 176.300 -0.086 0.000 0.908 70 R CA 0.917 56.985 56.100 -0.053 0.000 1.083 70 R CB -0.006 30.276 30.300 -0.031 0.000 1.182 70 R HN 1.065 nan 8.270 nan 0.000 0.608 71 V N 1.491 121.317 119.914 -0.148 0.000 2.577 71 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 71 V C -0.742 175.036 176.094 -0.526 0.000 1.042 71 V CA -0.579 61.567 62.300 -0.258 0.000 0.872 71 V CB 1.632 33.348 31.823 -0.179 0.000 0.998 71 V HN 0.372 nan 8.190 nan 0.000 0.423 72 G N 5.226 113.765 108.800 -0.436 0.000 2.412 72 G HA2 0.669 4.629 3.960 -0.000 0.000 0.318 72 G HA3 0.669 4.629 3.960 -0.000 0.000 0.318 72 G C -1.336 173.253 174.900 -0.518 0.000 1.146 72 G CA -0.479 44.331 45.100 -0.483 0.000 0.882 72 G HN 0.602 nan 8.290 nan 0.000 0.501 73 F N -0.266 119.695 119.950 0.018 0.000 2.482 73 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 73 F C 0.369 176.142 175.800 -0.044 0.000 1.115 73 F CA -0.935 57.067 58.000 0.002 0.000 0.955 73 F CB 2.323 41.334 39.000 0.019 0.000 1.136 73 F HN 0.354 nan 8.300 nan 0.000 0.452 74 E N 1.591 121.859 120.200 0.114 0.000 2.212 74 E HA 0.760 5.110 4.350 -0.000 0.000 0.268 74 E C -1.409 175.179 176.600 -0.020 0.000 0.902 74 E CA -0.962 55.448 56.400 0.017 0.000 0.779 74 E CB 2.910 32.598 29.700 -0.020 0.000 1.172 74 E HN 0.343 nan 8.360 nan 0.000 0.409 75 V N 2.580 122.461 119.914 -0.054 0.000 2.623 75 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 75 V C -0.761 175.268 176.094 -0.109 0.000 1.054 75 V CA -0.858 61.393 62.300 -0.082 0.000 0.882 75 V CB 1.883 33.656 31.823 -0.084 0.000 1.002 75 V HN 0.547 nan 8.190 nan 0.000 0.424 76 K N 4.948 125.259 120.400 -0.150 0.000 2.502 76 K HA 0.654 4.974 4.320 -0.000 0.000 0.254 76 K C -1.251 175.138 176.600 -0.352 0.000 0.947 76 K CA -0.497 55.657 56.287 -0.223 0.000 0.834 76 K CB 1.323 33.693 32.500 -0.216 0.000 1.112 76 K HN 0.673 nan 8.250 nan 0.000 0.427 77 I N 5.881 126.302 120.570 -0.250 0.000 2.312 77 I HA 0.135 4.304 4.170 -0.000 0.000 0.291 77 I C 0.997 176.998 176.117 -0.193 0.000 1.031 77 I CA -0.681 60.507 61.300 -0.187 0.000 1.293 77 I CB 0.846 38.799 38.000 -0.078 0.000 1.403 77 I HN 0.749 nan 8.210 nan 0.000 0.484 78 H N 5.914 125.007 119.070 0.039 0.000 2.431 78 H HA 0.283 4.838 4.556 -0.000 0.000 0.295 78 H C 0.376 175.719 175.328 0.025 0.000 1.038 78 H CA 0.674 56.738 56.048 0.028 0.000 1.360 78 H CB 0.396 30.177 29.762 0.031 0.000 1.433 78 H HN 0.489 nan 8.280 nan 0.000 0.536 79 R N -0.030 120.560 120.500 0.149 0.000 2.626 79 R HA 0.563 4.903 4.340 -0.000 0.000 0.274 79 R C -1.388 174.962 176.300 0.084 0.000 1.031 79 R CA -0.513 55.646 56.100 0.098 0.000 0.898 79 R CB 2.971 33.328 30.300 0.094 0.000 1.222 79 R HN 0.026 nan 8.270 nan 0.000 0.455 80 I N 0.789 121.397 120.570 0.062 0.000 2.722 80 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 80 I C -1.228 174.919 176.117 0.050 0.000 1.267 80 I CA -0.272 61.065 61.300 0.062 0.000 1.036 80 I CB 2.278 40.298 38.000 0.033 0.000 1.281 80 I HN 0.768 nan 8.210 nan 0.000 0.423 81 G N 4.672 113.509 108.800 0.062 0.000 2.690 81 G HA2 0.820 4.779 3.960 -0.000 0.000 0.291 81 G HA3 0.820 4.779 3.960 -0.000 0.000 0.291 81 G C -1.979 172.956 174.900 0.059 0.000 1.403 81 G CA -0.390 44.740 45.100 0.050 0.000 0.864 81 G HN 0.835 nan 8.290 nan 0.000 0.480 82 A N -0.135 122.712 122.820 0.046 0.000 2.356 82 A HA 0.784 5.103 4.320 -0.000 0.000 0.323 82 A C -1.307 176.305 177.584 0.047 0.000 1.119 82 A CA -0.509 51.557 52.037 0.049 0.000 0.790 82 A CB 2.099 21.120 19.000 0.034 0.000 1.273 82 A HN 0.606 nan 8.150 nan 0.000 0.452 83 D N 0.395 120.827 120.400 0.053 0.000 2.346 83 D HA 0.474 5.114 4.640 -0.000 0.000 0.255 83 D C 0.913 177.238 176.300 0.043 0.000 1.276 83 D CA 0.970 54.997 54.000 0.044 0.000 0.941 83 D CB 0.382 41.211 40.800 0.048 0.000 1.199 83 D HN 1.337 nan 8.370 nan 0.000 0.537 84 G N 3.233 112.053 108.800 0.033 0.000 2.620 84 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.315 84 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.315 84 G C 1.182 176.102 174.900 0.034 0.000 1.179 84 G CA 0.962 46.080 45.100 0.030 0.000 0.971 84 G HN 1.118 nan 8.290 nan 0.000 0.544 85 A N 0.625 123.469 122.820 0.039 0.000 2.178 85 A HA 0.722 5.042 4.320 -0.000 0.000 0.211 85 A C 1.604 179.227 177.584 0.065 0.000 1.157 85 A CA 1.808 53.871 52.037 0.043 0.000 0.780 85 A CB -0.468 18.556 19.000 0.040 0.000 0.828 85 A HN 2.264 nan 8.150 nan 0.000 0.476 86 A N -0.356 122.509 122.820 0.075 0.000 2.316 86 A HA 0.585 4.905 4.320 -0.000 0.000 0.284 86 A C -0.426 177.231 177.584 0.121 0.000 1.115 86 A CA -0.189 51.913 52.037 0.109 0.000 0.812 86 A CB 0.656 19.718 19.000 0.103 0.000 1.064 86 A HN 0.434 nan 8.150 nan 0.000 0.489 87 V N 2.652 122.677 119.914 0.185 0.000 2.577 87 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 87 V C -0.860 175.407 176.094 0.289 0.000 1.042 87 V CA -0.326 62.086 62.300 0.188 0.000 0.872 87 V CB 1.364 33.264 31.823 0.128 0.000 0.998 87 V HN 0.749 nan 8.190 nan 0.000 0.423 88 L N 4.166 125.518 121.223 0.215 0.000 2.331 88 L HA 0.871 5.211 4.340 -0.000 0.000 0.275 88 L C 0.371 177.380 176.870 0.232 0.000 1.022 88 L CA -0.042 54.938 54.840 0.233 0.000 0.812 88 L CB 2.182 44.331 42.059 0.150 0.000 1.257 88 L HN 0.853 nan 8.230 nan 0.000 0.435 89 T N -1.896 112.828 114.554 0.283 0.000 2.893 89 T HA 0.585 4.935 4.350 -0.000 0.000 0.293 89 T C -0.833 174.007 174.700 0.233 0.000 1.027 89 T CA -0.835 61.416 62.100 0.252 0.000 0.988 89 T CB 1.979 71.042 68.868 0.326 0.000 1.043 89 T HN 0.613 nan 8.240 nan 0.000 0.461 90 E N 1.962 122.279 120.200 0.194 0.000 2.145 90 E HA 0.483 4.832 4.350 -0.000 0.000 0.270 90 E C -0.731 176.017 176.600 0.247 0.000 0.906 90 E CA -0.827 55.707 56.400 0.223 0.000 0.761 90 E CB 0.934 30.740 29.700 0.177 0.000 1.116 90 E HN 0.651 nan 8.360 nan 0.000 0.408 91 R N 2.122 122.790 120.500 0.280 0.000 2.867 91 R HA 0.498 4.838 4.340 -0.000 0.000 0.268 91 R C -0.955 175.470 176.300 0.207 0.000 1.014 91 R CA -0.989 55.188 56.100 0.129 0.000 0.946 91 R CB 2.074 32.437 30.300 0.105 0.000 1.208 91 R HN 0.327 nan 8.270 nan 0.000 0.477 92 T N 1.059 115.630 114.554 0.028 0.000 2.779 92 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 92 T C -0.952 173.662 174.700 -0.142 0.000 0.987 92 T CA -0.617 61.511 62.100 0.046 0.000 0.966 92 T CB 1.276 70.227 68.868 0.138 0.000 0.933 92 T HN 0.361 nan 8.240 nan 0.000 0.442 93 D N 1.314 121.491 120.400 -0.371 0.000 2.414 93 D HA 0.806 5.445 4.640 -0.000 0.000 0.241 93 D C -0.779 175.145 176.300 -0.627 0.000 1.008 93 D CA -0.390 53.320 54.000 -0.484 0.000 1.001 93 D CB 1.754 42.185 40.800 -0.616 0.000 1.277 93 D HN 0.698 nan 8.370 nan 0.000 0.538 94 A N 0.872 123.501 122.820 -0.319 0.000 2.488 94 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 94 A C -1.427 176.213 177.584 0.093 0.000 1.045 94 A CA -0.624 51.341 52.037 -0.121 0.000 0.703 94 A CB 0.705 19.669 19.000 -0.060 0.000 1.271 94 A HN 0.448 nan 8.150 nan 0.000 0.400 95 L N 2.433 123.790 121.223 0.222 0.000 2.307 95 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 95 L C -0.720 176.191 176.870 0.067 0.000 1.051 95 L CA -0.381 54.576 54.840 0.194 0.000 0.804 95 L CB 1.337 43.533 42.059 0.228 0.000 1.197 95 L HN 0.595 nan 8.230 nan 0.000 0.431 96 I N 4.403 124.966 120.570 -0.011 0.000 2.410 96 I HA 0.368 4.537 4.170 -0.000 0.000 0.286 96 I C -0.711 175.368 176.117 -0.063 0.000 1.009 96 I CA -0.167 61.111 61.300 -0.038 0.000 1.111 96 I CB 1.870 39.839 38.000 -0.051 0.000 1.262 96 I HN 0.412 nan 8.210 nan 0.000 0.443 97 I N 6.091 126.636 120.570 -0.041 0.000 2.437 97 I HA 0.540 4.710 4.170 -0.000 0.000 0.279 97 I C 0.987 177.082 176.117 -0.035 0.000 1.028 97 I CA -0.097 61.177 61.300 -0.043 0.000 1.142 97 I CB 1.200 39.181 38.000 -0.031 0.000 1.266 97 I HN 0.831 nan 8.210 nan 0.000 0.461 98 G N 7.656 116.434 108.800 -0.038 0.000 2.660 98 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.321 98 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.321 98 G C -1.105 173.778 174.900 -0.028 0.000 1.246 98 G CA 0.442 45.523 45.100 -0.031 0.000 1.000 98 G HN 0.516 nan 8.290 nan 0.000 0.550 99 P HA 0.262 nan 4.420 nan 0.000 0.240 99 P C 0.774 178.061 177.300 -0.022 0.000 1.190 99 P CA 0.329 63.416 63.100 -0.022 0.000 0.781 99 P CB 0.094 31.782 31.700 -0.019 0.000 0.931 100 L N 1.495 122.705 121.223 -0.023 0.000 2.361 100 L HA 0.258 4.597 4.340 -0.000 0.000 0.278 100 L C 0.265 177.124 176.870 -0.018 0.000 1.113 100 L CA -0.300 54.526 54.840 -0.023 0.000 0.849 100 L CB -0.035 42.009 42.059 -0.025 0.000 1.155 100 L HN -0.166 nan 8.230 nan 0.000 0.452 101 R N 4.694 125.185 120.500 -0.015 0.000 2.393 101 R HA 0.639 4.979 4.340 -0.000 0.000 0.315 101 R C -1.879 174.426 176.300 0.010 0.000 0.952 101 R CA -0.659 55.439 56.100 -0.003 0.000 0.842 101 R CB 1.346 31.641 30.300 -0.008 0.000 1.163 101 R HN 0.537 nan 8.270 nan 0.000 0.450 102 V N 5.011 124.952 119.914 0.046 0.000 2.350 102 V HA 0.293 4.413 4.120 -0.000 0.000 0.285 102 V C -0.265 175.947 176.094 0.196 0.000 1.014 102 V CA -0.619 61.735 62.300 0.089 0.000 0.831 102 V CB 1.286 33.149 31.823 0.067 0.000 1.000 102 V HN 0.779 nan 8.190 nan 0.000 0.433 103 Q N 4.258 124.146 119.800 0.146 0.000 2.266 103 Q HA 0.850 5.190 4.340 -0.000 0.000 0.261 103 Q C -1.423 174.691 176.000 0.189 0.000 0.985 103 Q CA -0.630 55.212 55.803 0.065 0.000 0.873 103 Q CB 2.283 31.024 28.738 0.005 0.000 1.306 103 Q HN 0.752 nan 8.270 nan 0.000 0.447 104 F N -0.332 119.599 119.950 -0.032 0.000 2.725 104 F HA 0.474 5.001 4.527 -0.000 0.000 0.309 104 F C -1.332 174.492 175.800 0.039 0.000 1.132 104 F CA -1.455 56.497 58.000 -0.081 0.000 0.957 104 F CB 0.379 39.230 39.000 -0.247 0.000 1.286 104 F HN 0.542 nan 8.300 nan 0.000 0.440 105 W N 1.657 123.092 121.300 0.225 0.000 2.184 105 W HA 0.749 5.409 4.660 -0.000 0.000 0.338 105 W C -1.785 174.927 176.519 0.322 0.000 1.257 105 W CA -1.131 56.330 57.345 0.194 0.000 1.243 105 W CB 0.764 30.342 29.460 0.197 0.000 1.122 105 W HN 0.500 nan 8.180 nan 0.000 0.585 106 V N 2.715 123.021 119.914 0.655 0.000 2.733 106 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 106 V C -0.686 175.781 176.094 0.622 0.000 1.084 106 V CA -0.758 61.930 62.300 0.648 0.000 0.905 106 V CB 1.421 33.524 31.823 0.468 0.000 1.010 106 V HN 0.745 nan 8.190 nan 0.000 0.424 107 C N 3.653 123.348 119.300 0.659 0.000 2.281 107 C HA 0.821 5.281 4.460 -0.000 0.000 0.325 107 C C 0.903 176.184 174.990 0.486 0.000 1.282 107 C CA -0.579 58.720 59.018 0.469 0.000 1.640 107 C CB 0.408 28.348 27.740 0.332 0.000 2.288 107 C HN 1.088 nan 8.230 nan 0.000 0.507 108 G N 2.045 111.093 108.800 0.414 0.000 2.415 108 G HA2 0.617 4.577 3.960 -0.000 0.000 0.327 108 G HA3 0.617 4.577 3.960 -0.000 0.000 0.327 108 G C -0.663 174.359 174.900 0.204 0.000 1.182 108 G CA -0.236 45.047 45.100 0.306 0.000 0.924 108 G HN 1.049 nan 8.290 nan 0.000 0.470 109 V N 0.535 120.466 119.914 0.028 0.000 2.555 109 V HA 0.916 5.036 4.120 -0.000 0.000 0.302 109 V C -1.227 174.755 176.094 -0.187 0.000 1.038 109 V CA -1.214 61.130 62.300 0.073 0.000 0.887 109 V CB 1.110 33.044 31.823 0.185 0.000 0.991 109 V HN 0.457 nan 8.190 nan 0.000 0.434 110 F N 1.905 121.959 119.950 0.172 0.000 2.577 110 F HA 0.729 5.256 4.527 -0.000 0.000 0.318 110 F C 0.171 176.020 175.800 0.082 0.000 1.065 110 F CA -0.652 57.424 58.000 0.126 0.000 0.929 110 F CB 2.271 41.306 39.000 0.058 0.000 1.237 110 F HN 0.554 nan 8.300 nan 0.000 0.468 111 E N 1.109 121.456 120.200 0.245 0.000 2.199 111 E HA 0.576 4.925 4.350 -0.000 0.000 0.265 111 E C -1.526 175.140 176.600 0.110 0.000 0.882 111 E CA -0.863 55.626 56.400 0.148 0.000 0.759 111 E CB 2.647 32.408 29.700 0.103 0.000 1.148 111 E HN 0.455 nan 8.360 nan 0.000 0.412 112 V N 1.950 121.907 119.914 0.071 0.000 2.604 112 V HA 0.635 4.755 4.120 -0.000 0.000 0.305 112 V C -1.545 174.561 176.094 0.020 0.000 1.043 112 V CA -0.481 61.836 62.300 0.027 0.000 0.888 112 V CB 1.981 33.800 31.823 -0.006 0.000 0.995 112 V HN 0.692 nan 8.190 nan 0.000 0.429 113 D N 3.850 124.255 120.400 0.009 0.000 2.686 113 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 113 D C -0.429 175.871 176.300 -0.000 0.000 1.260 113 D CA 0.081 54.086 54.000 0.009 0.000 0.910 113 D CB 1.425 42.233 40.800 0.014 0.000 1.323 113 D HN 0.733 nan 8.370 nan 0.000 0.561 114 D N 3.335 123.734 120.400 -0.001 0.000 2.699 114 D HA -0.122 4.517 4.640 -0.000 0.000 0.239 114 D C 1.179 177.473 176.300 -0.011 0.000 1.136 114 D CA 1.799 55.796 54.000 -0.004 0.000 0.668 114 D CB -1.136 39.663 40.800 -0.002 0.000 1.060 114 D HN 0.919 nan 8.370 nan 0.000 0.429 115 G N -0.918 107.871 108.800 -0.017 0.000 2.212 115 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.266 115 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.266 115 G C 0.325 175.201 174.900 -0.039 0.000 0.978 115 G CA 0.603 45.686 45.100 -0.027 0.000 0.632 115 G HN 0.474 nan 8.290 nan 0.000 0.537 116 R N -0.064 120.416 120.500 -0.035 0.000 2.532 116 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 116 R C 0.201 176.468 176.300 -0.056 0.000 0.968 116 R CA -0.991 55.080 56.100 -0.049 0.000 0.916 116 R CB 1.248 31.530 30.300 -0.030 0.000 1.124 116 R HN 0.263 nan 8.270 nan 0.000 0.463 117 I N 2.275 122.781 120.570 -0.106 0.000 2.379 117 I HA -0.008 4.162 4.170 -0.000 0.000 0.290 117 I C 1.552 177.656 176.117 -0.021 0.000 1.063 117 I CA 0.228 61.475 61.300 -0.088 0.000 1.351 117 I CB 1.136 38.989 38.000 -0.245 0.000 1.410 117 I HN 0.737 nan 8.210 nan 0.000 0.505 118 T N 3.570 118.145 114.554 0.035 0.000 3.014 118 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 118 T C 0.065 174.818 174.700 0.087 0.000 1.060 118 T CA -0.068 62.062 62.100 0.051 0.000 1.040 118 T CB 0.272 69.165 68.868 0.041 0.000 0.971 118 T HN 0.320 nan 8.240 nan 0.000 0.497 119 L N 0.855 122.152 121.223 0.124 0.000 2.438 119 L HA 0.727 5.067 4.340 -0.000 0.000 0.270 119 L C -2.341 174.665 176.870 0.227 0.000 0.972 119 L CA -0.910 54.017 54.840 0.145 0.000 0.831 119 L CB 2.232 44.351 42.059 0.101 0.000 1.273 119 L HN 0.344 nan 8.230 nan 0.000 0.405 120 W N 6.869 128.157 121.300 -0.020 0.000 2.587 120 W HA 0.609 5.269 4.660 -0.000 0.000 0.324 120 W C -1.506 174.962 176.519 -0.085 0.000 1.008 120 W CA -1.029 56.228 57.345 -0.147 0.000 1.265 120 W CB 1.054 30.507 29.460 -0.012 0.000 1.328 120 W HN 0.689 nan 8.180 nan 0.000 0.432 121 R N 4.956 125.423 120.500 -0.056 0.000 2.468 121 R HA 0.301 4.641 4.340 -0.000 0.000 0.302 121 R C -1.460 174.754 176.300 -0.143 0.000 1.041 121 R CA -0.329 55.668 56.100 -0.172 0.000 0.899 121 R CB 0.841 31.043 30.300 -0.163 0.000 1.167 121 R HN 0.260 nan 8.270 nan 0.000 0.483 122 D N 3.457 123.774 120.400 -0.138 0.000 2.233 122 D HA 0.218 4.858 4.640 -0.000 0.000 0.240 122 D C -1.013 175.247 176.300 -0.067 0.000 1.074 122 D CA 0.085 54.142 54.000 0.096 0.000 0.838 122 D CB 1.027 42.009 40.800 0.303 0.000 1.124 122 D HN 0.357 nan 8.370 nan 0.000 0.475 123 Y N 2.282 122.664 120.300 0.137 0.000 2.360 123 Y HA 0.523 5.072 4.550 -0.000 0.000 0.337 123 Y C 0.170 176.181 175.900 0.185 0.000 1.039 123 Y CA -0.827 57.299 58.100 0.043 0.000 1.109 123 Y CB 0.980 39.553 38.460 0.188 0.000 1.201 123 Y HN 0.269 nan 8.280 nan 0.000 0.458 124 F N -0.988 119.071 119.950 0.182 0.000 2.779 124 F HA 0.592 5.118 4.527 -0.000 0.000 0.316 124 F C -1.877 173.733 175.800 -0.317 0.000 1.164 124 F CA -1.392 56.391 58.000 -0.362 0.000 0.924 124 F CB 1.371 40.218 39.000 -0.256 0.000 1.348 124 F HN 0.250 nan 8.300 nan 0.000 0.467 125 D N 0.506 120.730 120.400 -0.294 0.000 2.375 125 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 125 D C 0.626 176.991 176.300 0.109 0.000 1.061 125 D CA -0.578 53.441 54.000 0.032 0.000 0.834 125 D CB 2.279 43.207 40.800 0.214 0.000 1.247 125 D HN 0.738 nan 8.370 nan 0.000 0.489 126 V N 3.461 123.499 119.914 0.206 0.000 2.626 126 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 126 V C 1.748 177.961 176.094 0.198 0.000 1.067 126 V CA 1.366 63.763 62.300 0.161 0.000 1.081 126 V CB -1.215 30.731 31.823 0.206 0.000 0.686 126 V HN 0.686 nan 8.190 nan 0.000 0.468 127 Y N 2.455 122.830 120.300 0.125 0.000 2.184 127 Y HA 0.056 4.605 4.550 -0.000 0.000 0.290 127 Y C 1.539 177.551 175.900 0.187 0.000 1.129 127 Y CA 0.985 59.185 58.100 0.168 0.000 1.144 127 Y CB -0.566 37.989 38.460 0.157 0.000 0.995 127 Y HN 0.555 nan 8.280 nan 0.000 0.513 131 K N 0.864 121.123 120.400 -0.235 0.000 2.057 131 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 131 K C 2.030 178.490 176.600 -0.234 0.000 1.049 131 K CA 1.543 57.651 56.287 -0.298 0.000 0.931 131 K CB -0.745 31.588 32.500 -0.278 0.000 0.714 131 K HN 0.464 nan 8.250 nan 0.000 0.440 132 G N 1.584 110.293 108.800 -0.152 0.000 2.418 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 132 G C 1.426 176.257 174.900 -0.114 0.000 1.158 132 G CA 0.498 45.553 45.100 -0.076 0.000 0.771 132 G HN 0.147 nan 8.290 nan 0.000 0.545 133 L N 0.259 121.374 121.223 -0.181 0.000 2.017 133 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 133 L C 2.735 179.462 176.870 -0.239 0.000 1.073 133 L CA 1.464 56.188 54.840 -0.194 0.000 0.745 133 L CB -0.640 41.297 42.059 -0.202 0.000 0.894 133 L HN 0.195 nan 8.230 nan 0.000 0.432 134 L N -0.709 120.282 121.223 -0.386 0.000 2.012 134 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 134 L C 2.828 179.589 176.870 -0.182 0.000 1.073 134 L CA 1.635 56.279 54.840 -0.326 0.000 0.748 134 L CB -0.522 41.285 42.059 -0.420 0.000 0.891 134 L HN 0.231 nan 8.230 nan 0.000 0.431 135 R N -0.546 119.861 120.500 -0.155 0.000 2.091 135 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 135 R C 2.227 178.485 176.300 -0.070 0.000 1.136 135 R CA 1.412 57.458 56.100 -0.092 0.000 0.959 135 R CB -0.729 29.529 30.300 -0.070 0.000 0.856 135 R HN 0.516 nan 8.270 nan 0.000 0.437 136 G N 0.987 109.744 108.800 -0.072 0.000 2.446 136 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 136 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 136 G C 1.475 176.342 174.900 -0.054 0.000 1.168 136 G CA 0.598 45.667 45.100 -0.052 0.000 0.771 136 G HN 0.193 nan 8.290 nan 0.000 0.551 137 L N 0.062 121.242 121.223 -0.072 0.000 2.046 137 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 137 L C 3.018 179.859 176.870 -0.049 0.000 1.077 137 L CA 0.445 55.249 54.840 -0.060 0.000 0.747 137 L CB -0.578 41.438 42.059 -0.073 0.000 0.896 137 L HN 0.090 nan 8.230 nan 0.000 0.432 138 V N 0.252 120.132 119.914 -0.056 0.000 2.343 138 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 138 V C 2.750 178.825 176.094 -0.032 0.000 1.051 138 V CA 1.863 64.138 62.300 -0.042 0.000 1.036 138 V CB -0.857 30.939 31.823 -0.045 0.000 0.654 138 V HN 0.495 nan 8.190 nan 0.000 0.451 139 A N -0.657 122.143 122.820 -0.033 0.000 2.019 139 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 139 A C 2.101 179.672 177.584 -0.022 0.000 1.164 139 A CA 1.637 53.659 52.037 -0.025 0.000 0.644 139 A CB -0.508 18.477 19.000 -0.024 0.000 0.805 139 A HN 0.450 nan 8.150 nan 0.000 0.449 140 L N -0.153 121.056 121.223 -0.025 0.000 2.275 140 L HA -0.091 4.248 4.340 -0.000 0.000 0.215 140 L C 2.293 179.152 176.870 -0.018 0.000 1.119 140 L CA 1.971 56.798 54.840 -0.021 0.000 0.790 140 L CB 0.021 42.066 42.059 -0.024 0.000 0.919 140 L HN 0.417 nan 8.230 nan 0.000 0.443 141 V N -5.219 114.684 119.914 -0.018 0.000 3.523 141 V HA 0.264 4.384 4.120 -0.000 0.000 0.255 141 V C 0.501 176.587 176.094 -0.012 0.000 1.226 141 V CA 0.018 62.310 62.300 -0.014 0.000 1.092 141 V CB 0.560 32.375 31.823 -0.013 0.000 0.817 141 V HN -0.096 nan 8.190 nan 0.000 0.458 142 V N 1.879 121.784 119.914 -0.014 0.000 2.320 142 V HA 0.430 4.550 4.120 -0.000 0.000 0.268 142 V C -1.872 174.215 176.094 -0.012 0.000 1.021 142 V CA -1.041 61.252 62.300 -0.012 0.000 0.813 142 V CB 0.785 32.601 31.823 -0.011 0.000 1.054 142 V HN 0.238 nan 8.190 nan 0.000 0.444 143 P HA -0.053 nan 4.420 nan 0.000 0.231 143 P C 0.608 177.902 177.300 -0.010 0.000 1.154 143 P CA 1.445 64.538 63.100 -0.012 0.000 0.762 143 P CB 0.201 31.895 31.700 -0.010 0.000 0.790 144 S N 0.000 115.694 115.700 -0.009 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 144 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517