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 3aoi_1_X DATA FIRST_RESID 3 DATA SEQUENCE REVKLTKAGY ERLMQQLERE RERLQEATKI LQELMESSDD YDDSGLEAAK DATA SEQUENCE QEKARIEARI DSLEDILSRA VILEEGSGEV IGLGSVVELE DPLSGERLSV DATA SEQUENCE QVVSPAEANV LDTPMKISDA SPMGKALLGH RVGDVLSLDT PKGRREFRVV DATA SEQUENCE AIHG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.302 176.300 0.004 0.000 0.893 3 R CA 0.000 56.102 56.100 0.003 0.000 0.921 3 R CB 0.000 30.301 30.300 0.002 0.000 0.687 4 E N 0.285 120.488 120.200 0.005 0.000 2.400 4 E HA 0.370 4.720 4.350 0.000 0.000 0.285 4 E C -1.722 174.883 176.600 0.009 0.000 1.005 4 E CA -0.489 55.914 56.400 0.006 0.000 0.816 4 E CB 3.064 32.766 29.700 0.003 0.000 1.220 4 E HN 0.067 nan 8.360 nan 0.000 0.426 5 V N 2.625 122.548 119.914 0.014 0.000 2.448 5 V HA 0.412 4.532 4.120 0.000 0.000 0.295 5 V C -0.472 175.634 176.094 0.020 0.000 1.025 5 V CA -0.848 61.463 62.300 0.017 0.000 0.859 5 V CB 1.617 33.454 31.823 0.023 0.000 0.988 5 V HN 0.495 nan 8.190 nan 0.000 0.431 6 K N 5.399 125.809 120.400 0.017 0.000 2.185 6 K HA 0.814 5.134 4.320 0.000 0.000 0.269 6 K C -1.206 175.409 176.600 0.025 0.000 0.987 6 K CA -0.459 55.837 56.287 0.016 0.000 0.865 6 K CB 1.780 34.285 32.500 0.008 0.000 1.090 6 K HN 0.476 nan 8.250 nan 0.000 0.450 7 L N 1.042 122.284 121.223 0.032 0.000 2.415 7 L HA 0.420 4.760 4.340 0.000 0.000 0.256 7 L C 0.045 176.939 176.870 0.040 0.000 1.010 7 L CA -1.064 53.805 54.840 0.048 0.000 0.826 7 L CB 2.488 44.600 42.059 0.088 0.000 1.405 7 L HN 0.690 nan 8.230 nan 0.000 0.410 8 T N -2.793 111.789 114.554 0.047 0.000 2.874 8 T HA 0.262 4.612 4.350 0.000 0.000 0.281 8 T C 0.826 175.563 174.700 0.062 0.000 0.994 8 T CA -0.839 61.284 62.100 0.038 0.000 1.015 8 T CB 1.603 70.491 68.868 0.034 0.000 1.028 8 T HN 0.494 nan 8.240 nan 0.000 0.523 9 K N 0.559 120.984 120.400 0.041 0.000 2.103 9 K HA -0.131 4.189 4.320 0.000 0.000 0.207 9 K C 2.506 179.171 176.600 0.108 0.000 1.048 9 K CA 1.337 57.659 56.287 0.060 0.000 0.930 9 K CB -0.551 31.965 32.500 0.026 0.000 0.716 9 K HN 0.732 nan 8.250 nan 0.000 0.444 10 A N 1.009 123.872 122.820 0.072 0.000 1.898 10 A HA -0.063 4.257 4.320 0.000 0.000 0.216 10 A C 2.403 180.028 177.584 0.068 0.000 1.181 10 A CA 1.819 53.892 52.037 0.061 0.000 0.620 10 A CB -0.960 18.063 19.000 0.038 0.000 0.819 10 A HN 0.415 nan 8.150 nan 0.000 0.442 11 G N -1.601 107.244 108.800 0.075 0.000 2.418 11 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 11 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 11 G C 1.543 176.500 174.900 0.096 0.000 1.158 11 G CA 1.270 46.411 45.100 0.068 0.000 0.771 11 G HN 0.554 nan 8.290 nan 0.000 0.545 12 Y N 1.207 121.507 120.300 -0.000 0.000 2.097 12 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 12 Y C 2.735 178.635 175.900 -0.000 0.000 1.152 12 Y CA 2.341 60.441 58.100 -0.000 0.000 1.136 12 Y CB -0.334 38.126 38.460 -0.000 0.000 0.975 12 Y HN 0.361 nan 8.280 nan 0.000 0.498 13 E N -0.054 120.202 120.200 0.094 0.000 2.058 13 E HA -0.273 4.077 4.350 0.000 0.000 0.194 13 E C 2.367 178.917 176.600 -0.084 0.000 0.997 13 E CA 1.522 57.909 56.400 -0.023 0.000 0.801 13 E CB -0.155 29.578 29.700 0.056 0.000 0.746 13 E HN 0.489 nan 8.360 nan 0.000 0.450 14 R N 0.077 120.555 120.500 -0.036 0.000 2.083 14 R HA -0.153 4.187 4.340 0.000 0.000 0.237 14 R C 2.640 178.897 176.300 -0.072 0.000 1.137 14 R CA 1.617 57.693 56.100 -0.040 0.000 0.951 14 R CB -0.396 29.896 30.300 -0.014 0.000 0.851 14 R HN 0.292 nan 8.270 nan 0.000 0.434 15 L N -0.272 120.895 121.223 -0.093 0.000 2.093 15 L HA -0.146 4.194 4.340 0.000 0.000 0.208 15 L C 2.542 179.311 176.870 -0.169 0.000 1.085 15 L CA 0.704 55.479 54.840 -0.108 0.000 0.755 15 L CB -0.328 41.680 42.059 -0.085 0.000 0.904 15 L HN 0.203 nan 8.230 nan 0.000 0.435 16 M N 0.006 119.429 119.600 -0.295 0.000 2.117 16 M HA -0.220 4.260 4.480 0.000 0.000 0.262 16 M C 2.232 178.429 176.300 -0.171 0.000 1.065 16 M CA 1.824 56.934 55.300 -0.318 0.000 1.114 16 M CB -0.527 31.751 32.600 -0.536 0.000 1.361 16 M HN 0.131 nan 8.290 nan 0.000 0.408 17 Q N -0.874 118.845 119.800 -0.133 0.000 2.084 17 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 17 Q C 2.195 178.157 176.000 -0.063 0.000 0.978 17 Q CA 1.889 57.645 55.803 -0.079 0.000 0.844 17 Q CB -0.227 28.477 28.738 -0.056 0.000 0.898 17 Q HN 0.671 nan 8.270 nan 0.000 0.426 18 Q N 0.258 120.019 119.800 -0.065 0.000 2.061 18 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 18 Q C 2.087 178.059 176.000 -0.047 0.000 0.984 18 Q CA 1.284 57.058 55.803 -0.049 0.000 0.846 18 Q CB -0.099 28.612 28.738 -0.045 0.000 0.902 18 Q HN 0.305 nan 8.270 nan 0.000 0.421 19 L N 1.157 122.344 121.223 -0.061 0.000 2.083 19 L HA -0.179 4.161 4.340 0.000 0.000 0.209 19 L C 1.771 178.616 176.870 -0.041 0.000 1.083 19 L CA 1.872 56.682 54.840 -0.050 0.000 0.752 19 L CB -0.373 41.650 42.059 -0.061 0.000 0.899 19 L HN 0.242 nan 8.230 nan 0.000 0.433 20 E N -0.803 119.369 120.200 -0.047 0.000 2.031 20 E HA -0.264 4.086 4.350 0.000 0.000 0.193 20 E C 2.241 178.825 176.600 -0.026 0.000 0.994 20 E CA 1.315 57.694 56.400 -0.035 0.000 0.800 20 E CB -0.154 29.524 29.700 -0.037 0.000 0.752 20 E HN 0.323 nan 8.360 nan 0.000 0.447 21 R N 1.092 121.576 120.500 -0.027 0.000 2.083 21 R HA -0.112 4.228 4.340 0.000 0.000 0.237 21 R C 2.157 178.446 176.300 -0.017 0.000 1.137 21 R CA 1.145 57.233 56.100 -0.020 0.000 0.951 21 R CB -0.379 29.909 30.300 -0.020 0.000 0.851 21 R HN 0.135 nan 8.270 nan 0.000 0.434 22 E N 0.262 120.451 120.200 -0.020 0.000 2.204 22 E HA -0.140 4.210 4.350 0.000 0.000 0.195 22 E C 1.933 178.525 176.600 -0.014 0.000 0.990 22 E CA 0.854 57.245 56.400 -0.016 0.000 0.821 22 E CB -0.078 29.611 29.700 -0.018 0.000 0.750 22 E HN 0.347 nan 8.360 nan 0.000 0.477 23 R N 0.478 120.969 120.500 -0.015 0.000 2.075 23 R HA -0.071 4.269 4.340 0.000 0.000 0.232 23 R C 2.220 178.515 176.300 -0.009 0.000 1.126 23 R CA 1.071 57.163 56.100 -0.012 0.000 0.963 23 R CB -0.139 30.153 30.300 -0.014 0.000 0.858 23 R HN 0.252 nan 8.270 nan 0.000 0.435 24 E N 0.385 120.579 120.200 -0.010 0.000 2.106 24 E HA -0.153 4.197 4.350 0.000 0.000 0.192 24 E C 2.085 178.681 176.600 -0.006 0.000 0.984 24 E CA 0.907 57.303 56.400 -0.008 0.000 0.806 24 E CB -0.005 29.691 29.700 -0.008 0.000 0.750 24 E HN 0.283 nan 8.360 nan 0.000 0.458 25 R N 0.317 120.812 120.500 -0.007 0.000 2.092 25 R HA -0.111 4.229 4.340 0.000 0.000 0.231 25 R C 2.379 178.677 176.300 -0.005 0.000 1.119 25 R CA 0.742 56.838 56.100 -0.006 0.000 0.970 25 R CB -0.306 29.990 30.300 -0.007 0.000 0.864 25 R HN 0.105 nan 8.270 nan 0.000 0.440 26 L N 1.916 123.135 121.223 -0.005 0.000 2.093 26 L HA -0.188 4.152 4.340 0.000 0.000 0.208 26 L C 2.485 179.354 176.870 -0.002 0.000 1.085 26 L CA 1.710 56.548 54.840 -0.004 0.000 0.755 26 L CB -0.485 41.571 42.059 -0.005 0.000 0.904 26 L HN 0.216 nan 8.230 nan 0.000 0.435 27 Q N -1.380 118.418 119.800 -0.003 0.000 2.167 27 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 27 Q C 1.716 177.716 176.000 -0.000 0.000 0.970 27 Q CA 1.754 57.557 55.803 -0.001 0.000 0.855 27 Q CB -0.523 28.214 28.738 -0.002 0.000 0.911 27 Q HN 0.614 nan 8.270 nan 0.000 0.438 28 E N 1.132 121.332 120.200 -0.001 0.000 2.076 28 E HA -0.064 4.286 4.350 0.000 0.000 0.190 28 E C 2.093 178.694 176.600 0.002 0.000 0.979 28 E CA 0.778 57.179 56.400 0.000 0.000 0.807 28 E CB -0.080 29.619 29.700 -0.001 0.000 0.761 28 E HN 0.519 nan 8.360 nan 0.000 0.454 29 A N 0.967 123.787 122.820 0.001 0.000 2.019 29 A HA -0.148 4.172 4.320 0.000 0.000 0.219 29 A C 2.267 179.854 177.584 0.004 0.000 1.164 29 A CA 1.518 53.557 52.037 0.002 0.000 0.644 29 A CB -0.619 18.381 19.000 0.001 0.000 0.805 29 A HN 0.133 nan 8.150 nan 0.000 0.449 30 T N -0.417 114.140 114.554 0.004 0.000 2.639 30 T HA -0.133 4.217 4.350 0.000 0.000 0.261 30 T C 1.984 176.689 174.700 0.008 0.000 1.053 30 T CA 1.587 63.690 62.100 0.006 0.000 1.158 30 T CB -0.213 68.657 68.868 0.004 0.000 0.863 30 T HN 0.610 nan 8.240 nan 0.000 0.413 31 K N 0.344 120.748 120.400 0.006 0.000 2.030 31 K HA -0.228 4.092 4.320 0.000 0.000 0.222 31 K C 2.158 178.764 176.600 0.010 0.000 1.056 31 K CA 2.018 58.309 56.287 0.007 0.000 0.957 31 K CB -0.511 31.992 32.500 0.005 0.000 0.727 31 K HN 0.112 nan 8.250 nan 0.000 0.452 32 I N 1.099 121.675 120.570 0.010 0.000 2.113 32 I HA -0.312 3.858 4.170 0.000 0.000 0.242 32 I C 2.298 178.427 176.117 0.020 0.000 1.057 32 I CA 1.137 62.445 61.300 0.014 0.000 1.314 32 I CB -0.594 37.412 38.000 0.011 0.000 1.022 32 I HN 0.325 nan 8.210 nan 0.000 0.408 33 L N 0.113 121.347 121.223 0.019 0.000 2.046 33 L HA -0.241 4.099 4.340 0.000 0.000 0.208 33 L C 2.547 179.438 176.870 0.033 0.000 1.077 33 L CA 1.956 56.811 54.840 0.025 0.000 0.747 33 L CB -1.093 40.976 42.059 0.017 0.000 0.896 33 L HN 0.482 nan 8.230 nan 0.000 0.432 34 Q N -0.910 118.906 119.800 0.025 0.000 2.096 34 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 34 Q C 1.825 177.842 176.000 0.028 0.000 0.982 34 Q CA 1.820 57.638 55.803 0.025 0.000 0.850 34 Q CB -0.098 28.650 28.738 0.016 0.000 0.901 34 Q HN 0.549 nan 8.270 nan 0.000 0.422 35 E N 0.739 120.953 120.200 0.023 0.000 2.051 35 E HA -0.164 4.186 4.350 0.000 0.000 0.192 35 E C 2.283 178.901 176.600 0.030 0.000 0.991 35 E CA 1.087 57.498 56.400 0.018 0.000 0.799 35 E CB -0.279 29.430 29.700 0.014 0.000 0.748 35 E HN 0.471 nan 8.360 nan 0.000 0.449 36 L N -0.012 121.243 121.223 0.053 0.000 2.012 36 L HA -0.177 4.163 4.340 0.000 0.000 0.210 36 L C 2.746 179.718 176.870 0.170 0.000 1.073 36 L CA 1.178 56.077 54.840 0.098 0.000 0.748 36 L CB -0.465 41.653 42.059 0.097 0.000 0.891 36 L HN 0.129 nan 8.230 nan 0.000 0.431 37 M N -0.543 119.149 119.600 0.153 0.000 2.149 37 M HA -0.228 4.252 4.480 0.000 0.000 0.261 37 M C 2.099 178.459 176.300 0.100 0.000 1.064 37 M CA 1.734 57.161 55.300 0.212 0.000 1.102 37 M CB -0.122 32.558 32.600 0.133 0.000 1.369 37 M HN 0.151 nan 8.290 nan 0.000 0.408 38 E N -0.927 119.285 120.200 0.020 0.000 2.385 38 E HA -0.099 4.251 4.350 0.000 0.000 0.194 38 E C 1.894 178.428 176.600 -0.109 0.000 1.013 38 E CA 0.748 57.122 56.400 -0.044 0.000 0.866 38 E CB 0.199 29.887 29.700 -0.021 0.000 0.832 38 E HN 0.556 nan 8.360 nan 0.000 0.500 39 S N 0.169 115.811 115.700 -0.095 0.000 2.363 39 S HA -0.201 4.269 4.470 0.000 0.000 0.218 39 S C 1.335 175.780 174.600 -0.258 0.000 1.035 39 S CA 1.202 59.333 58.200 -0.115 0.000 1.043 39 S CB -0.474 62.704 63.200 -0.036 0.000 0.986 39 S HN 0.152 nan 8.310 nan 0.000 0.423 40 S N 1.856 117.228 115.700 -0.546 0.000 3.521 40 S HA -0.235 4.235 4.470 0.000 0.000 0.362 40 S C 0.423 174.787 174.600 -0.395 0.000 1.044 40 S CA 1.154 58.751 58.200 -1.006 0.000 1.091 40 S CB -2.056 60.545 63.200 -0.999 0.000 0.908 40 S HN 0.946 nan 8.310 nan 0.000 0.473 41 D N 1.645 121.937 120.400 -0.180 0.000 2.454 41 D HA 0.025 4.665 4.640 0.000 0.000 0.247 41 D C 0.578 176.877 176.300 -0.002 0.000 1.143 41 D CA 0.636 54.593 54.000 -0.072 0.000 0.972 41 D CB -0.077 40.698 40.800 -0.042 0.000 1.070 41 D HN 0.265 nan 8.370 nan 0.000 0.433 42 D N -0.149 120.276 120.400 0.042 0.000 2.943 42 D HA 0.084 4.724 4.640 0.000 0.000 0.249 42 D C -0.658 175.743 176.300 0.170 0.000 1.231 42 D CA -0.336 53.712 54.000 0.080 0.000 0.979 42 D CB -0.842 39.991 40.800 0.055 0.000 1.053 42 D HN 0.263 nan 8.370 nan 0.000 0.504 43 Y N 1.421 121.721 120.300 -0.001 0.000 2.223 43 Y HA -0.047 4.502 4.550 -0.000 0.000 0.352 43 Y C 0.933 176.833 175.900 -0.001 0.000 1.293 43 Y CA -0.043 58.057 58.100 -0.001 0.000 1.601 43 Y CB 0.576 39.035 38.460 -0.001 0.000 1.407 43 Y HN 0.401 nan 8.280 nan 0.000 0.639 44 D N 1.513 121.858 120.400 -0.093 0.000 2.803 44 D HA -0.258 4.382 4.640 0.000 0.000 0.233 44 D C -1.056 175.218 176.300 -0.042 0.000 1.182 44 D CA 0.920 54.849 54.000 -0.118 0.000 0.726 44 D CB -1.440 39.322 40.800 -0.064 0.000 0.987 44 D HN 0.606 nan 8.370 nan 0.000 0.412 45 D N -1.698 118.678 120.400 -0.040 0.000 2.958 45 D HA 0.395 5.035 4.640 0.000 0.000 0.306 45 D C 0.936 177.223 176.300 -0.021 0.000 1.226 45 D CA 0.146 54.139 54.000 -0.013 0.000 1.032 45 D CB 0.681 41.491 40.800 0.017 0.000 1.400 45 D HN -0.117 nan 8.370 nan 0.000 0.587 46 S N -0.935 114.760 115.700 -0.007 0.000 2.359 46 S HA -0.031 4.439 4.470 0.000 0.000 0.224 46 S C 1.975 176.571 174.600 -0.007 0.000 1.035 46 S CA 1.282 59.477 58.200 -0.009 0.000 1.018 46 S CB -0.875 62.325 63.200 -0.002 0.000 0.876 46 S HN 0.606 nan 8.310 nan 0.000 0.448 47 G N 2.766 111.570 108.800 0.008 0.000 2.843 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.232 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.232 47 G C 1.255 176.161 174.900 0.009 0.000 1.186 47 G CA 1.543 46.654 45.100 0.020 0.000 0.766 47 G HN 0.421 nan 8.290 nan 0.000 0.647 48 L N -0.183 121.034 121.223 -0.010 0.000 1.976 48 L HA -0.065 4.275 4.340 0.000 0.000 0.209 48 L C 3.110 179.962 176.870 -0.029 0.000 1.071 48 L CA 1.697 56.521 54.840 -0.027 0.000 0.746 48 L CB -0.649 41.357 42.059 -0.088 0.000 0.890 48 L HN 0.244 nan 8.230 nan 0.000 0.432 49 E N 0.212 120.387 120.200 -0.041 0.000 2.130 49 E HA -0.228 4.122 4.350 0.000 0.000 0.196 49 E C 2.105 178.694 176.600 -0.019 0.000 0.998 49 E CA 1.459 57.840 56.400 -0.032 0.000 0.806 49 E CB -0.339 29.340 29.700 -0.035 0.000 0.738 49 E HN 0.488 nan 8.360 nan 0.000 0.459 50 A N 1.415 124.227 122.820 -0.013 0.000 1.841 50 A HA -0.020 4.300 4.320 0.000 0.000 0.214 50 A C 2.463 180.045 177.584 -0.004 0.000 1.195 50 A CA 2.172 54.205 52.037 -0.007 0.000 0.611 50 A CB -0.825 18.173 19.000 -0.003 0.000 0.835 50 A HN 0.276 nan 8.150 nan 0.000 0.443 51 A N -0.163 122.656 122.820 -0.001 0.000 1.908 51 A HA -0.215 4.105 4.320 0.000 0.000 0.218 51 A C 2.121 179.705 177.584 -0.000 0.000 1.181 51 A CA 2.052 54.090 52.037 0.003 0.000 0.627 51 A CB -0.484 18.522 19.000 0.010 0.000 0.818 51 A HN 0.565 nan 8.150 nan 0.000 0.445 52 K N -0.990 119.408 120.400 -0.004 0.000 2.057 52 K HA -0.165 4.155 4.320 0.000 0.000 0.206 52 K C 2.406 179.002 176.600 -0.007 0.000 1.050 52 K CA 1.491 57.774 56.287 -0.006 0.000 0.935 52 K CB -0.153 32.340 32.500 -0.012 0.000 0.715 52 K HN 0.674 nan 8.250 nan 0.000 0.439 53 Q N 1.094 120.889 119.800 -0.008 0.000 2.050 53 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 53 Q C 2.010 178.007 176.000 -0.006 0.000 0.980 53 Q CA 1.709 57.508 55.803 -0.008 0.000 0.840 53 Q CB 0.084 28.817 28.738 -0.009 0.000 0.898 53 Q HN 0.177 nan 8.270 nan 0.000 0.424 54 E N 0.779 120.977 120.200 -0.004 0.000 2.058 54 E HA -0.243 4.107 4.350 0.000 0.000 0.194 54 E C 1.809 178.407 176.600 -0.003 0.000 0.997 54 E CA 1.760 58.158 56.400 -0.003 0.000 0.801 54 E CB -0.117 29.582 29.700 -0.002 0.000 0.746 54 E HN 0.284 nan 8.360 nan 0.000 0.450 55 K N -0.291 120.107 120.400 -0.002 0.000 2.113 55 K HA -0.211 4.109 4.320 0.000 0.000 0.208 55 K C 1.942 178.540 176.600 -0.003 0.000 1.047 55 K CA 1.454 57.740 56.287 -0.002 0.000 0.928 55 K CB -0.267 32.233 32.500 -0.001 0.000 0.716 55 K HN 0.190 nan 8.250 nan 0.000 0.446 56 A N 1.480 124.297 122.820 -0.004 0.000 1.855 56 A HA -0.159 4.161 4.320 0.000 0.000 0.215 56 A C 2.164 179.746 177.584 -0.005 0.000 1.191 56 A CA 1.532 53.567 52.037 -0.005 0.000 0.613 56 A CB -0.675 18.322 19.000 -0.005 0.000 0.829 56 A HN 0.450 nan 8.150 nan 0.000 0.442 57 R N -0.589 119.908 120.500 -0.005 0.000 2.133 57 R HA -0.176 4.164 4.340 0.000 0.000 0.247 57 R C 1.841 178.138 176.300 -0.005 0.000 1.151 57 R CA 1.858 57.955 56.100 -0.005 0.000 0.971 57 R CB -0.334 29.963 30.300 -0.005 0.000 0.866 57 R HN 0.445 nan 8.270 nan 0.000 0.447 58 I N 1.408 121.975 120.570 -0.005 0.000 2.090 58 I HA -0.239 3.931 4.170 0.000 0.000 0.236 58 I C 2.056 178.169 176.117 -0.006 0.000 1.064 58 I CA 1.621 62.917 61.300 -0.006 0.000 1.324 58 I CB -1.301 36.696 38.000 -0.005 0.000 1.044 58 I HN 0.303 nan 8.210 nan 0.000 0.399 59 E N 0.748 120.945 120.200 -0.005 0.000 2.147 59 E HA -0.261 4.089 4.350 0.000 0.000 0.199 59 E C 2.191 178.787 176.600 -0.005 0.000 1.005 59 E CA 1.576 57.973 56.400 -0.005 0.000 0.810 59 E CB -0.184 29.514 29.700 -0.004 0.000 0.736 59 E HN 0.539 nan 8.360 nan 0.000 0.460 60 A N 1.204 124.021 122.820 -0.005 0.000 1.873 60 A HA -0.157 4.163 4.320 0.000 0.000 0.215 60 A C 2.067 179.647 177.584 -0.006 0.000 1.186 60 A CA 1.283 53.317 52.037 -0.005 0.000 0.616 60 A CB -0.310 18.687 19.000 -0.005 0.000 0.823 60 A HN 0.059 nan 8.150 nan 0.000 0.442 61 R N -1.135 119.361 120.500 -0.007 0.000 2.120 61 R HA -0.033 4.307 4.340 0.000 0.000 0.234 61 R C 1.934 178.228 176.300 -0.010 0.000 1.123 61 R CA 1.301 57.396 56.100 -0.009 0.000 0.975 61 R CB -0.417 29.878 30.300 -0.010 0.000 0.866 61 R HN 0.560 nan 8.270 nan 0.000 0.446 62 I N 1.018 121.582 120.570 -0.010 0.000 2.202 62 I HA -0.270 3.900 4.170 0.000 0.000 0.242 62 I C 1.623 177.734 176.117 -0.010 0.000 1.091 62 I CA 1.684 62.977 61.300 -0.012 0.000 1.368 62 I CB -0.102 37.892 38.000 -0.010 0.000 1.058 62 I HN 0.111 nan 8.210 nan 0.000 0.410 63 D N -0.458 119.938 120.400 -0.007 0.000 2.104 63 D HA -0.207 4.433 4.640 0.000 0.000 0.194 63 D C 2.296 178.594 176.300 -0.004 0.000 0.994 63 D CA 1.696 55.694 54.000 -0.004 0.000 0.830 63 D CB -0.148 40.651 40.800 -0.003 0.000 0.959 63 D HN 0.286 nan 8.370 nan 0.000 0.452 64 S N -0.264 115.434 115.700 -0.004 0.000 2.399 64 S HA -0.043 4.427 4.470 0.000 0.000 0.231 64 S C 2.116 176.713 174.600 -0.005 0.000 1.022 64 S CA 0.422 58.620 58.200 -0.004 0.000 0.983 64 S CB -0.079 63.119 63.200 -0.004 0.000 0.803 64 S HN 0.191 nan 8.310 nan 0.000 0.480 65 L N 0.566 121.783 121.223 -0.010 0.000 2.109 65 L HA 0.016 4.356 4.340 0.000 0.000 0.207 65 L C 2.443 179.304 176.870 -0.015 0.000 1.086 65 L CA 1.230 56.060 54.840 -0.017 0.000 0.760 65 L CB -0.417 41.626 42.059 -0.026 0.000 0.910 65 L HN 0.363 nan 8.230 nan 0.000 0.437 66 E N -0.380 119.814 120.200 -0.010 0.000 2.285 66 E HA -0.209 4.141 4.350 0.000 0.000 0.194 66 E C 1.436 178.039 176.600 0.005 0.000 0.997 66 E CA 0.822 57.219 56.400 -0.004 0.000 0.845 66 E CB 0.143 29.841 29.700 -0.004 0.000 0.782 66 E HN 0.384 nan 8.360 nan 0.000 0.491 67 D N 0.765 121.167 120.400 0.005 0.000 2.085 67 D HA -0.134 4.506 4.640 0.000 0.000 0.199 67 D C 1.817 178.126 176.300 0.015 0.000 0.981 67 D CA 0.872 54.877 54.000 0.009 0.000 0.834 67 D CB 0.077 40.881 40.800 0.006 0.000 0.992 67 D HN -0.041 nan 8.370 nan 0.000 0.457 68 I N 0.751 121.329 120.570 0.014 0.000 2.226 68 I HA -0.187 3.983 4.170 0.000 0.000 0.245 68 I C 2.416 178.556 176.117 0.039 0.000 1.100 68 I CA 0.894 62.207 61.300 0.022 0.000 1.374 68 I CB -1.049 36.961 38.000 0.016 0.000 1.057 68 I HN 0.238 nan 8.210 nan 0.000 0.413 69 L N 0.468 121.712 121.223 0.035 0.000 2.291 69 L HA -0.131 4.209 4.340 0.000 0.000 0.214 69 L C 2.502 179.425 176.870 0.088 0.000 1.120 69 L CA 1.154 56.034 54.840 0.066 0.000 0.799 69 L CB -0.458 41.606 42.059 0.008 0.000 0.925 69 L HN 0.308 nan 8.230 nan 0.000 0.446 70 S N 0.664 116.396 115.700 0.053 0.000 2.461 70 S HA -0.087 4.383 4.470 0.000 0.000 0.228 70 S C 1.256 175.882 174.600 0.044 0.000 1.005 70 S CA 0.127 58.356 58.200 0.049 0.000 0.942 70 S CB -0.102 63.116 63.200 0.031 0.000 0.776 70 S HN 0.510 nan 8.310 nan 0.000 0.514 71 R N 0.923 121.447 120.500 0.040 0.000 2.734 71 R HA 0.743 5.083 4.340 0.000 0.000 0.395 71 R C -0.283 176.035 176.300 0.029 0.000 1.096 71 R CA -0.069 56.049 56.100 0.029 0.000 1.071 71 R CB -0.219 30.093 30.300 0.019 0.000 1.348 71 R HN 0.230 nan 8.270 nan 0.000 0.600 72 A N 0.452 123.297 122.820 0.043 0.000 2.306 72 A HA 0.761 5.081 4.320 0.000 0.000 0.330 72 A C -0.301 177.292 177.584 0.016 0.000 1.146 72 A CA -0.714 51.347 52.037 0.039 0.000 0.827 72 A CB 1.141 20.184 19.000 0.073 0.000 1.178 72 A HN 0.129 nan 8.150 nan 0.000 0.490 73 V N 1.324 121.240 119.914 0.004 0.000 2.850 73 V HA 0.525 4.645 4.120 0.000 0.000 0.315 73 V C -0.502 175.576 176.094 -0.025 0.000 1.064 73 V CA -0.482 61.808 62.300 -0.016 0.000 0.979 73 V CB 1.654 33.470 31.823 -0.012 0.000 1.039 73 V HN 0.798 nan 8.190 nan 0.000 0.452 74 I N 3.105 123.647 120.570 -0.047 0.000 2.418 74 I HA 0.578 4.748 4.170 0.000 0.000 0.287 74 I C -1.131 174.965 176.117 -0.036 0.000 1.008 74 I CA -0.196 61.072 61.300 -0.053 0.000 1.104 74 I CB 1.230 39.169 38.000 -0.102 0.000 1.264 74 I HN 0.440 nan 8.210 nan 0.000 0.438 75 L N 7.123 128.333 121.223 -0.022 0.000 2.280 75 L HA 0.479 4.819 4.340 0.000 0.000 0.287 75 L C 0.383 177.245 176.870 -0.013 0.000 1.023 75 L CA -0.264 54.566 54.840 -0.016 0.000 0.819 75 L CB 1.266 43.319 42.059 -0.009 0.000 1.212 75 L HN 0.553 nan 8.230 nan 0.000 0.420 76 E N 4.451 124.642 120.200 -0.015 0.000 1.852 76 E HA 0.063 4.413 4.350 0.000 0.000 0.276 76 E C -0.749 175.848 176.600 -0.005 0.000 1.163 76 E CA -0.066 56.327 56.400 -0.011 0.000 1.117 76 E CB 0.273 29.964 29.700 -0.015 0.000 1.124 76 E HN 0.598 nan 8.360 nan 0.000 0.458 77 E N 2.857 123.057 120.200 -0.001 0.000 2.916 77 E HA 0.193 4.543 4.350 0.000 0.000 0.217 77 E C 0.532 177.137 176.600 0.009 0.000 1.100 77 E CA -0.487 55.915 56.400 0.003 0.000 0.891 77 E CB 1.431 31.132 29.700 0.002 0.000 1.311 77 E HN 0.505 nan 8.360 nan 0.000 0.421 78 G N 1.076 109.881 108.800 0.010 0.000 2.744 78 G HA2 -0.063 3.897 3.960 0.000 0.000 0.211 78 G HA3 -0.063 3.897 3.960 0.000 0.000 0.211 78 G C 0.661 175.573 174.900 0.020 0.000 1.146 78 G CA 0.088 45.197 45.100 0.016 0.000 0.787 78 G HN 0.359 nan 8.290 nan 0.000 0.534 79 S N -1.107 114.602 115.700 0.014 0.000 2.607 79 S HA 0.767 5.237 4.470 0.000 0.000 0.303 79 S C 0.002 174.608 174.600 0.010 0.000 1.086 79 S CA 0.326 58.535 58.200 0.014 0.000 0.995 79 S CB 1.525 64.732 63.200 0.011 0.000 1.084 79 S HN 1.270 nan 8.310 nan 0.000 0.507 80 G N 1.835 110.641 108.800 0.010 0.000 2.351 80 G HA2 0.202 4.162 3.960 0.000 0.000 0.353 80 G HA3 0.202 4.162 3.960 0.000 0.000 0.353 80 G C -0.426 174.477 174.900 0.005 0.000 1.358 80 G CA 0.212 45.316 45.100 0.005 0.000 0.995 80 G HN 0.595 nan 8.290 nan 0.000 0.611 81 E N -1.149 119.052 120.200 0.002 0.000 2.378 81 E HA 0.311 4.661 4.350 0.000 0.000 0.200 81 E C 1.442 178.041 176.600 -0.002 0.000 0.882 81 E CA 0.769 57.169 56.400 -0.001 0.000 1.061 81 E CB 0.176 29.877 29.700 0.002 0.000 1.049 81 E HN 0.715 nan 8.360 nan 0.000 0.494 82 V N 3.085 122.998 119.914 -0.000 0.000 2.788 82 V HA -0.009 4.111 4.120 0.000 0.000 0.307 82 V C 0.865 176.959 176.094 -0.000 0.000 1.069 82 V CA 0.232 62.532 62.300 0.001 0.000 1.173 82 V CB 0.401 32.219 31.823 -0.010 0.000 0.925 82 V HN 0.205 nan 8.190 nan 0.000 0.492 83 I N 4.625 125.200 120.570 0.008 0.000 2.581 83 I HA 0.359 4.529 4.170 0.000 0.000 0.285 83 I C 0.980 177.097 176.117 -0.000 0.000 1.129 83 I CA 0.812 62.117 61.300 0.007 0.000 1.397 83 I CB 0.033 38.048 38.000 0.024 0.000 1.399 83 I HN 0.790 nan 8.210 nan 0.000 0.537 84 G N 6.126 114.925 108.800 -0.002 0.000 3.105 84 G HA2 0.603 4.563 3.960 0.000 0.000 0.277 84 G HA3 0.603 4.563 3.960 0.000 0.000 0.277 84 G C -0.725 174.174 174.900 -0.001 0.000 1.375 84 G CA -0.999 44.099 45.100 -0.004 0.000 0.962 84 G HN 0.361 nan 8.290 nan 0.000 0.541 85 L N 1.007 122.229 121.223 -0.001 0.000 2.513 85 L HA 0.326 4.666 4.340 0.000 0.000 0.272 85 L C 1.575 178.448 176.870 0.005 0.000 1.187 85 L CA 1.614 56.455 54.840 0.002 0.000 0.895 85 L CB 0.604 42.664 42.059 0.002 0.000 1.147 85 L HN 1.182 nan 8.230 nan 0.000 0.483 86 G N 2.023 110.827 108.800 0.007 0.000 2.213 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 86 G C 0.335 175.243 174.900 0.014 0.000 0.992 86 G CA -0.023 45.084 45.100 0.011 0.000 0.632 86 G HN 0.542 nan 8.290 nan 0.000 0.511 87 S N 0.225 115.932 115.700 0.010 0.000 2.531 87 S HA 0.469 4.939 4.470 0.000 0.000 0.279 87 S C 0.436 175.044 174.600 0.013 0.000 1.305 87 S CA -0.089 58.118 58.200 0.011 0.000 1.058 87 S CB 2.015 65.217 63.200 0.003 0.000 0.899 87 S HN 0.712 nan 8.310 nan 0.000 0.493 88 V N 5.272 125.202 119.914 0.026 0.000 2.304 88 V HA 0.228 4.348 4.120 0.000 0.000 0.269 88 V C 0.190 176.296 176.094 0.021 0.000 1.036 88 V CA -0.534 61.786 62.300 0.033 0.000 0.840 88 V CB 0.537 32.398 31.823 0.063 0.000 1.036 88 V HN 0.671 nan 8.190 nan 0.000 0.466 89 V N 4.297 124.208 119.914 -0.005 0.000 2.904 89 V HA 0.439 4.559 4.120 0.000 0.000 0.305 89 V C 0.123 176.208 176.094 -0.015 0.000 1.067 89 V CA -0.648 61.633 62.300 -0.032 0.000 1.044 89 V CB 1.724 33.527 31.823 -0.032 0.000 1.050 89 V HN 0.867 nan 8.190 nan 0.000 0.475 90 E N 2.390 122.574 120.200 -0.025 0.000 2.244 90 E HA 0.566 4.916 4.350 0.000 0.000 0.260 90 E C -1.559 175.047 176.600 0.010 0.000 0.884 90 E CA -0.428 55.978 56.400 0.010 0.000 0.777 90 E CB 1.876 31.611 29.700 0.059 0.000 1.197 90 E HN 0.488 nan 8.360 nan 0.000 0.416 91 L N 2.296 123.526 121.223 0.011 0.000 2.329 91 L HA 0.517 4.857 4.340 0.000 0.000 0.279 91 L C -0.086 176.910 176.870 0.211 0.000 1.014 91 L CA -0.755 54.134 54.840 0.082 0.000 0.814 91 L CB 1.641 43.673 42.059 -0.045 0.000 1.257 91 L HN 0.521 nan 8.230 nan 0.000 0.424 92 E N 1.777 122.132 120.200 0.259 0.000 2.145 92 E HA 0.162 4.512 4.350 0.000 0.000 0.270 92 E C -1.268 175.437 176.600 0.176 0.000 0.906 92 E CA -0.775 55.752 56.400 0.211 0.000 0.761 92 E CB 1.700 31.457 29.700 0.094 0.000 1.116 92 E HN 0.571 nan 8.360 nan 0.000 0.408 93 D N 5.698 126.155 120.400 0.094 0.000 2.371 93 D HA 0.079 4.719 4.640 0.000 0.000 0.256 93 D C -1.835 174.347 176.300 -0.197 0.000 1.193 93 D CA -1.698 52.096 54.000 -0.344 0.000 0.881 93 D CB 1.379 42.036 40.800 -0.238 0.000 1.143 93 D HN 0.265 nan 8.370 nan 0.000 0.473 94 P HA -0.204 nan 4.420 nan 0.000 0.202 94 P C 1.558 178.798 177.300 -0.100 0.000 1.121 94 P CA 1.067 64.088 63.100 -0.132 0.000 0.939 94 P CB 0.084 31.701 31.700 -0.139 0.000 0.761 95 L N -0.570 120.588 121.223 -0.110 0.000 1.987 95 L HA -0.309 4.031 4.340 0.000 0.000 0.230 95 L C 2.497 179.334 176.870 -0.056 0.000 1.089 95 L CA 2.828 57.622 54.840 -0.076 0.000 0.802 95 L CB -1.835 40.176 42.059 -0.080 0.000 0.905 95 L HN 0.147 nan 8.230 nan 0.000 0.441 96 S N -0.784 114.880 115.700 -0.060 0.000 2.461 96 S HA 0.080 4.550 4.470 0.000 0.000 0.228 96 S C 1.550 176.142 174.600 -0.014 0.000 1.005 96 S CA 0.428 58.610 58.200 -0.030 0.000 0.942 96 S CB -0.017 63.170 63.200 -0.021 0.000 0.776 96 S HN 0.702 nan 8.310 nan 0.000 0.514 97 G N 0.873 109.661 108.800 -0.020 0.000 2.198 97 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 97 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 97 G C -0.247 174.673 174.900 0.033 0.000 1.042 97 G CA 0.250 45.353 45.100 0.004 0.000 0.791 97 G HN 0.625 nan 8.290 nan 0.000 0.502 98 E N 0.474 120.706 120.200 0.053 0.000 2.290 98 E HA 0.470 4.820 4.350 0.000 0.000 0.277 98 E C 0.947 177.623 176.600 0.126 0.000 1.035 98 E CA -0.432 56.022 56.400 0.089 0.000 0.873 98 E CB 0.362 30.132 29.700 0.116 0.000 1.029 98 E HN 0.322 nan 8.360 nan 0.000 0.419 99 R N 3.458 124.012 120.500 0.089 0.000 2.404 99 R HA 0.463 4.803 4.340 0.000 0.000 0.291 99 R C -0.808 175.530 176.300 0.064 0.000 1.025 99 R CA -0.949 55.200 56.100 0.082 0.000 0.991 99 R CB 0.862 31.197 30.300 0.058 0.000 1.053 99 R HN 0.422 nan 8.270 nan 0.000 0.479 100 L N 0.689 121.939 121.223 0.044 0.000 2.431 100 L HA 0.354 4.694 4.340 0.000 0.000 0.266 100 L C -0.927 175.935 176.870 -0.013 0.000 0.978 100 L CA -0.168 54.666 54.840 -0.009 0.000 0.822 100 L CB 2.321 44.325 42.059 -0.092 0.000 1.310 100 L HN 0.539 nan 8.230 nan 0.000 0.409 101 S N 3.747 119.439 115.700 -0.012 0.000 2.456 101 S HA 0.900 5.370 4.470 0.000 0.000 0.316 101 S C -1.223 173.367 174.600 -0.018 0.000 1.089 101 S CA -0.363 57.837 58.200 0.001 0.000 1.101 101 S CB 0.941 64.152 63.200 0.018 0.000 0.995 101 S HN 0.567 nan 8.310 nan 0.000 0.468 102 V N 4.410 124.312 119.914 -0.020 0.000 3.114 102 V HA 0.609 4.729 4.120 0.000 0.000 0.308 102 V C -1.029 175.059 176.094 -0.011 0.000 1.168 102 V CA -0.659 61.624 62.300 -0.027 0.000 1.015 102 V CB 2.346 34.135 31.823 -0.056 0.000 1.050 102 V HN 0.866 nan 8.190 nan 0.000 0.433 103 Q N 2.285 122.080 119.800 -0.009 0.000 2.337 103 Q HA 0.495 4.835 4.340 0.000 0.000 0.260 103 Q C -1.750 174.249 176.000 -0.003 0.000 0.982 103 Q CA -0.362 55.441 55.803 0.000 0.000 0.734 103 Q CB 2.062 30.805 28.738 0.008 0.000 1.272 103 Q HN 0.582 nan 8.270 nan 0.000 0.461 104 V N 4.196 124.108 119.914 -0.003 0.000 2.637 104 V HA 0.311 4.431 4.120 0.000 0.000 0.296 104 V C 0.370 176.465 176.094 0.002 0.000 1.046 104 V CA 0.098 62.396 62.300 -0.003 0.000 1.066 104 V CB 0.896 32.717 31.823 -0.003 0.000 0.968 104 V HN 0.598 nan 8.190 nan 0.000 0.483 105 V N 1.687 121.603 119.914 0.002 0.000 3.202 105 V HA 0.594 4.714 4.120 0.000 0.000 0.306 105 V C -0.090 176.008 176.094 0.006 0.000 1.283 105 V CA -1.032 61.272 62.300 0.006 0.000 1.065 105 V CB 1.598 33.427 31.823 0.010 0.000 1.079 105 V HN 0.634 nan 8.190 nan 0.000 0.448 106 S N 1.504 117.209 115.700 0.009 0.000 2.566 106 S HA 0.186 4.656 4.470 0.000 0.000 0.280 106 S C -1.656 172.948 174.600 0.007 0.000 1.343 106 S CA 0.023 58.229 58.200 0.009 0.000 1.036 106 S CB 0.719 63.926 63.200 0.013 0.000 0.866 106 S HN 0.787 nan 8.310 nan 0.000 0.526 107 P HA -0.174 nan 4.420 nan 0.000 0.217 107 P C 1.018 178.320 177.300 0.004 0.000 1.148 107 P CA 1.449 64.551 63.100 0.004 0.000 0.834 107 P CB 0.053 31.755 31.700 0.003 0.000 0.783 108 A N -0.824 122.001 122.820 0.007 0.000 2.067 108 A HA -0.109 4.211 4.320 0.000 0.000 0.217 108 A C 2.185 179.774 177.584 0.008 0.000 1.156 108 A CA 1.233 53.275 52.037 0.007 0.000 0.683 108 A CB -0.730 18.277 19.000 0.011 0.000 0.808 108 A HN 0.081 nan 8.150 nan 0.000 0.455 109 E N 0.406 120.613 120.200 0.011 0.000 2.385 109 E HA 0.297 4.647 4.350 0.000 0.000 0.194 109 E C 0.884 177.487 176.600 0.006 0.000 1.013 109 E CA 0.500 56.907 56.400 0.012 0.000 0.866 109 E CB -0.377 29.334 29.700 0.018 0.000 0.832 109 E HN 0.469 nan 8.360 nan 0.000 0.500 110 A N 1.202 124.024 122.820 0.003 0.000 2.587 110 A HA 0.105 4.425 4.320 0.000 0.000 0.233 110 A C 0.142 177.725 177.584 -0.002 0.000 1.049 110 A CA 0.742 52.779 52.037 -0.000 0.000 0.754 110 A CB -0.082 18.917 19.000 -0.002 0.000 0.977 110 A HN 0.390 nan 8.150 nan 0.000 0.509 111 N N 2.364 121.063 118.700 -0.003 0.000 3.063 111 N HA 0.038 4.778 4.740 0.000 0.000 0.242 111 N C 0.004 175.511 175.510 -0.005 0.000 1.146 111 N CA -0.475 52.573 53.050 -0.004 0.000 0.974 111 N CB 1.281 39.766 38.487 -0.003 0.000 1.584 111 N HN 0.243 nan 8.380 nan 0.000 0.636 112 V N 3.389 123.299 119.914 -0.006 0.000 2.867 112 V HA -0.164 3.956 4.120 0.000 0.000 0.260 112 V C 1.942 178.032 176.094 -0.006 0.000 1.099 112 V CA 1.393 63.688 62.300 -0.008 0.000 1.122 112 V CB -0.260 31.558 31.823 -0.008 0.000 0.708 112 V HN 0.578 nan 8.190 nan 0.000 0.490 113 L N -0.904 120.316 121.223 -0.005 0.000 2.554 113 L HA 0.144 4.484 4.340 0.000 0.000 0.226 113 L C 0.744 177.612 176.870 -0.002 0.000 1.137 113 L CA 0.306 55.144 54.840 -0.003 0.000 0.863 113 L CB -0.453 41.604 42.059 -0.003 0.000 0.985 113 L HN 0.238 nan 8.230 nan 0.000 0.451 114 D N -0.495 119.903 120.400 -0.002 0.000 2.398 114 D HA 0.096 4.736 4.640 0.000 0.000 0.247 114 D C 1.499 177.799 176.300 0.000 0.000 1.227 114 D CA 0.371 54.371 54.000 -0.000 0.000 0.980 114 D CB 0.793 41.594 40.800 0.001 0.000 1.106 114 D HN -0.024 nan 8.370 nan 0.000 0.493 115 T N -0.853 113.702 114.554 0.002 0.000 2.520 115 T HA -0.021 4.329 4.350 0.000 0.000 0.258 115 T C -1.697 173.005 174.700 0.003 0.000 1.125 115 T CA 0.553 62.654 62.100 0.003 0.000 1.206 115 T CB -1.334 67.537 68.868 0.004 0.000 0.864 115 T HN 0.310 nan 8.240 nan 0.000 0.400 116 P HA 0.345 nan 4.420 nan 0.000 0.285 116 P C -0.425 176.874 177.300 -0.002 0.000 1.259 116 P CA -0.397 62.706 63.100 0.004 0.000 0.794 116 P CB 0.275 31.981 31.700 0.011 0.000 0.940 117 M N 2.741 122.335 119.600 -0.009 0.000 2.474 117 M HA -0.018 4.462 4.480 0.000 0.000 0.352 117 M C 0.494 176.786 176.300 -0.013 0.000 1.690 117 M CA 0.884 56.176 55.300 -0.013 0.000 1.112 117 M CB -0.303 32.283 32.600 -0.023 0.000 2.062 117 M HN 0.137 nan 8.290 nan 0.000 0.461 118 K N 4.688 125.083 120.400 -0.007 0.000 2.338 118 K HA 0.278 4.598 4.320 0.000 0.000 0.290 118 K C -0.487 176.108 176.600 -0.008 0.000 1.069 118 K CA -0.093 56.191 56.287 -0.005 0.000 0.941 118 K CB 0.486 32.986 32.500 0.000 0.000 1.023 118 K HN 0.496 nan 8.250 nan 0.000 0.477 119 I N 1.945 122.509 120.570 -0.011 0.000 2.392 119 I HA 0.125 4.295 4.170 0.000 0.000 0.295 119 I C 0.768 176.881 176.117 -0.008 0.000 0.985 119 I CA -0.558 60.734 61.300 -0.013 0.000 1.221 119 I CB 1.269 39.256 38.000 -0.022 0.000 1.366 119 I HN 0.420 nan 8.210 nan 0.000 0.467 120 S N 3.551 119.248 115.700 -0.006 0.000 2.563 120 S HA -0.053 4.417 4.470 0.000 0.000 0.284 120 S C 1.102 175.700 174.600 -0.002 0.000 1.331 120 S CA -0.213 57.986 58.200 -0.003 0.000 1.047 120 S CB 0.727 63.926 63.200 -0.002 0.000 0.859 120 S HN 0.664 nan 8.310 nan 0.000 0.514 121 D N 2.192 122.592 120.400 -0.000 0.000 2.097 121 D HA -0.082 4.558 4.640 0.000 0.000 0.195 121 D C 1.516 177.816 176.300 -0.000 0.000 0.989 121 D CA 1.375 55.375 54.000 -0.000 0.000 0.827 121 D CB -0.188 40.612 40.800 0.000 0.000 0.966 121 D HN 0.599 nan 8.370 nan 0.000 0.456 122 A N -0.141 122.679 122.820 0.000 0.000 2.310 122 A HA 0.219 4.539 4.320 0.000 0.000 0.230 122 A C 0.848 178.433 177.584 0.001 0.000 1.294 122 A CA 0.037 52.075 52.037 0.001 0.000 0.898 122 A CB -0.402 18.599 19.000 0.001 0.000 0.917 122 A HN 0.135 nan 8.150 nan 0.000 0.491 123 S N -0.229 115.470 115.700 -0.000 0.000 2.554 123 S HA 0.430 4.900 4.470 0.000 0.000 0.278 123 S C -1.477 173.123 174.600 0.000 0.000 1.242 123 S CA -1.538 56.660 58.200 -0.002 0.000 1.051 123 S CB 0.995 64.192 63.200 -0.006 0.000 0.986 123 S HN 0.133 nan 8.310 nan 0.000 0.502 124 P HA -0.226 nan 4.420 nan 0.000 0.216 124 P C 1.668 178.972 177.300 0.006 0.000 1.167 124 P CA 1.659 64.763 63.100 0.006 0.000 0.914 124 P CB -0.062 31.641 31.700 0.006 0.000 0.793 125 M N -1.100 118.497 119.600 -0.005 0.000 2.159 125 M HA -0.078 4.402 4.480 0.000 0.000 0.263 125 M C 1.940 178.235 176.300 -0.008 0.000 1.063 125 M CA 2.471 57.762 55.300 -0.015 0.000 1.110 125 M CB -0.968 31.607 32.600 -0.043 0.000 1.374 125 M HN -0.100 nan 8.290 nan 0.000 0.411 126 G N 0.858 109.654 108.800 -0.006 0.000 2.422 126 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 126 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 126 G C 1.626 176.531 174.900 0.009 0.000 1.140 126 G CA 0.736 45.835 45.100 -0.002 0.000 0.775 126 G HN 0.390 nan 8.290 nan 0.000 0.545 127 K N 1.340 121.747 120.400 0.012 0.000 2.031 127 K HA 0.114 4.434 4.320 0.000 0.000 0.205 127 K C 2.746 179.369 176.600 0.037 0.000 1.049 127 K CA 1.309 57.607 56.287 0.017 0.000 0.939 127 K CB -0.687 31.822 32.500 0.015 0.000 0.717 127 K HN 0.139 nan 8.250 nan 0.000 0.438 128 A N 1.541 124.392 122.820 0.051 0.000 1.978 128 A HA -0.119 4.201 4.320 0.000 0.000 0.220 128 A C 2.363 180.045 177.584 0.163 0.000 1.170 128 A CA 1.449 53.544 52.037 0.097 0.000 0.636 128 A CB -0.495 18.546 19.000 0.069 0.000 0.810 128 A HN 0.343 nan 8.150 nan 0.000 0.448 129 L N -1.399 119.884 121.223 0.099 0.000 2.209 129 L HA 0.106 4.446 4.340 0.000 0.000 0.207 129 L C 0.740 177.672 176.870 0.103 0.000 1.094 129 L CA -0.240 54.666 54.840 0.109 0.000 0.790 129 L CB -0.380 41.700 42.059 0.036 0.000 0.932 129 L HN 0.282 nan 8.230 nan 0.000 0.447 130 L N 0.835 122.084 121.223 0.044 0.000 2.462 130 L HA 0.252 4.592 4.340 0.000 0.000 0.272 130 L C 1.054 177.886 176.870 -0.064 0.000 1.166 130 L CA 1.222 56.061 54.840 -0.001 0.000 0.880 130 L CB 0.629 42.682 42.059 -0.011 0.000 1.142 130 L HN 0.303 nan 8.230 nan 0.000 0.473 131 G N 1.916 110.670 108.800 -0.078 0.000 2.176 131 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 131 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 131 G C 0.316 175.079 174.900 -0.230 0.000 0.986 131 G CA -0.161 44.841 45.100 -0.163 0.000 0.643 131 G HN 0.660 nan 8.290 nan 0.000 0.522 132 H N 0.506 119.572 119.070 -0.006 0.000 2.616 132 H HA 0.710 5.266 4.556 0.000 0.000 0.353 132 H C 0.847 176.169 175.328 -0.011 0.000 1.170 132 H CA 0.180 56.225 56.048 -0.005 0.000 1.212 132 H CB 1.425 31.186 29.762 -0.001 0.000 1.653 132 H HN 0.649 nan 8.280 nan 0.000 0.537 133 R N -0.271 120.315 120.500 0.143 0.000 2.939 133 R HA 0.531 4.871 4.340 0.000 0.000 0.254 133 R C -0.836 175.482 176.300 0.031 0.000 1.123 133 R CA -1.171 54.964 56.100 0.058 0.000 1.020 133 R CB 0.565 30.889 30.300 0.040 0.000 1.206 133 R HN 0.117 nan 8.270 nan 0.000 0.491 134 V N 1.283 121.197 119.914 0.000 0.000 2.539 134 V HA 0.132 4.252 4.120 0.000 0.000 0.300 134 V C 1.355 177.448 176.094 -0.003 0.000 1.019 134 V CA 2.113 64.404 62.300 -0.015 0.000 1.160 134 V CB 0.120 31.927 31.823 -0.026 0.000 0.901 134 V HN 1.143 nan 8.190 nan 0.000 0.481 135 G N 3.476 112.271 108.800 -0.007 0.000 2.391 135 G HA2 -0.174 3.786 3.960 0.000 0.000 0.204 135 G HA3 -0.174 3.786 3.960 0.000 0.000 0.204 135 G C 0.079 174.969 174.900 -0.018 0.000 1.012 135 G CA -0.017 45.079 45.100 -0.006 0.000 0.651 135 G HN 0.627 nan 8.290 nan 0.000 0.494 136 D N 0.526 120.910 120.400 -0.026 0.000 2.406 136 D HA 0.359 4.999 4.640 0.000 0.000 0.234 136 D C 0.124 176.357 176.300 -0.111 0.000 1.196 136 D CA 1.216 55.164 54.000 -0.086 0.000 0.881 136 D CB 1.582 42.288 40.800 -0.156 0.000 1.205 136 D HN 0.304 nan 8.370 nan 0.000 0.453 137 V N 2.677 122.500 119.914 -0.152 0.000 2.569 137 V HA 0.467 4.587 4.120 0.000 0.000 0.301 137 V C -0.070 175.941 176.094 -0.139 0.000 1.044 137 V CA -0.726 61.511 62.300 -0.105 0.000 0.874 137 V CB 1.516 33.300 31.823 -0.063 0.000 1.002 137 V HN 0.363 nan 8.190 nan 0.000 0.424 138 L N 2.651 123.818 121.223 -0.093 0.000 2.540 138 L HA 1.029 5.369 4.340 0.000 0.000 0.256 138 L C -0.305 176.580 176.870 0.024 0.000 1.001 138 L CA -0.646 54.156 54.840 -0.063 0.000 0.843 138 L CB 2.287 44.269 42.059 -0.128 0.000 1.436 138 L HN 0.583 nan 8.230 nan 0.000 0.410 139 S N 0.216 115.936 115.700 0.033 0.000 2.704 139 S HA 0.957 5.427 4.470 0.000 0.000 0.296 139 S C -0.802 173.832 174.600 0.056 0.000 1.138 139 S CA -0.865 57.372 58.200 0.062 0.000 0.875 139 S CB 2.276 65.500 63.200 0.039 0.000 1.151 139 S HN 0.649 nan 8.310 nan 0.000 0.500 140 L N -0.054 121.206 121.223 0.062 0.000 2.654 140 L HA 0.537 4.877 4.340 0.000 0.000 0.257 140 L C -1.515 175.381 176.870 0.044 0.000 1.093 140 L CA -0.942 53.927 54.840 0.047 0.000 0.903 140 L CB 1.956 44.041 42.059 0.043 0.000 1.520 140 L HN 0.635 nan 8.230 nan 0.000 0.402 141 D N 0.281 120.701 120.400 0.033 0.000 2.304 141 D HA 0.464 5.104 4.640 0.000 0.000 0.247 141 D C -1.111 175.208 176.300 0.032 0.000 1.089 141 D CA 0.378 54.396 54.000 0.029 0.000 0.910 141 D CB 1.397 42.210 40.800 0.021 0.000 1.199 141 D HN 0.429 nan 8.370 nan 0.000 0.426 142 T N 3.652 118.226 114.554 0.033 0.000 2.912 142 T HA 0.303 4.653 4.350 0.000 0.000 0.299 142 T C -1.866 172.849 174.700 0.026 0.000 1.052 142 T CA -1.081 61.039 62.100 0.034 0.000 0.996 142 T CB 1.981 70.880 68.868 0.052 0.000 1.070 142 T HN 0.134 nan 8.240 nan 0.000 0.465 143 P HA -0.205 nan 4.420 nan 0.000 0.216 143 P C 1.363 178.673 177.300 0.017 0.000 1.157 143 P CA 1.346 64.456 63.100 0.017 0.000 0.880 143 P CB 0.130 31.839 31.700 0.015 0.000 0.791 144 K N -2.051 118.361 120.400 0.020 0.000 2.296 144 K HA 0.216 4.536 4.320 0.000 0.000 0.200 144 K C 1.287 177.897 176.600 0.016 0.000 1.048 144 K CA 1.380 57.678 56.287 0.018 0.000 0.966 144 K CB -0.156 32.356 32.500 0.020 0.000 0.754 144 K HN 0.233 nan 8.250 nan 0.000 0.466 145 G N 0.614 109.426 108.800 0.021 0.000 2.492 145 G HA2 0.107 4.067 3.960 0.000 0.000 0.065 145 G HA3 0.107 4.067 3.960 0.000 0.000 0.065 145 G C -1.472 173.443 174.900 0.025 0.000 0.956 145 G CA -0.503 44.607 45.100 0.018 0.000 1.223 145 G HN 0.148 nan 8.290 nan 0.000 0.511 146 R N 0.772 121.286 120.500 0.023 0.000 2.658 146 R HA 0.524 4.864 4.340 0.000 0.000 0.287 146 R C -1.486 174.826 176.300 0.020 0.000 1.209 146 R CA -0.540 55.579 56.100 0.032 0.000 1.046 146 R CB 1.139 31.451 30.300 0.021 0.000 1.247 146 R HN 0.504 nan 8.270 nan 0.000 0.405 147 R N 2.618 123.152 120.500 0.057 0.000 2.437 147 R HA 0.272 4.612 4.340 0.000 0.000 0.310 147 R C -0.923 175.362 176.300 -0.025 0.000 0.955 147 R CA -0.845 55.238 56.100 -0.028 0.000 0.851 147 R CB 2.023 32.322 30.300 -0.002 0.000 1.161 147 R HN 0.472 nan 8.270 nan 0.000 0.446 148 E N 2.216 122.312 120.200 -0.173 0.000 2.249 148 E HA 0.333 4.683 4.350 0.000 0.000 0.280 148 E C -0.975 175.439 176.600 -0.311 0.000 1.016 148 E CA -0.069 56.275 56.400 -0.094 0.000 0.830 148 E CB 0.840 30.494 29.700 -0.077 0.000 1.081 148 E HN 0.240 nan 8.360 nan 0.000 0.395 149 F N 0.711 120.640 119.950 -0.036 0.000 2.561 149 F HA 0.472 4.999 4.527 0.000 0.000 0.321 149 F C 0.184 175.954 175.800 -0.049 0.000 1.065 149 F CA -0.999 56.980 58.000 -0.034 0.000 0.934 149 F CB 1.611 40.594 39.000 -0.027 0.000 1.215 149 F HN 0.178 nan 8.300 nan 0.000 0.471 150 R N 1.590 122.167 120.500 0.127 0.000 2.295 150 R HA 0.576 4.916 4.340 0.000 0.000 0.324 150 R C -1.459 174.873 176.300 0.053 0.000 0.968 150 R CA -0.581 55.548 56.100 0.048 0.000 0.837 150 R CB 1.157 31.464 30.300 0.012 0.000 1.133 150 R HN 0.569 nan 8.270 nan 0.000 0.450 151 V N 6.287 126.211 119.914 0.017 0.000 2.484 151 V HA -0.104 4.016 4.120 0.000 0.000 0.276 151 V C 1.634 177.722 176.094 -0.009 0.000 0.976 151 V CA 0.317 62.617 62.300 -0.000 0.000 1.141 151 V CB 0.533 32.348 31.823 -0.013 0.000 0.975 151 V HN 0.775 nan 8.190 nan 0.000 0.466 152 V N 4.409 124.321 119.914 -0.003 0.000 2.307 152 V HA 0.033 4.153 4.120 0.000 0.000 0.245 152 V C 1.077 177.149 176.094 -0.038 0.000 1.045 152 V CA 2.132 64.433 62.300 0.001 0.000 1.024 152 V CB 0.037 31.878 31.823 0.030 0.000 0.651 152 V HN 1.043 nan 8.190 nan 0.000 0.449 153 A N -1.352 121.395 122.820 -0.123 0.000 2.608 153 A HA 0.687 5.007 4.320 0.000 0.000 0.292 153 A C -1.321 176.011 177.584 -0.420 0.000 1.066 153 A CA -0.587 51.295 52.037 -0.258 0.000 0.676 153 A CB 1.154 19.975 19.000 -0.298 0.000 1.277 153 A HN 0.117 nan 8.150 nan 0.000 0.413 154 I N 2.236 122.568 120.570 -0.396 0.000 2.378 154 I HA 0.428 4.598 4.170 0.000 0.000 0.291 154 I C -0.865 175.046 176.117 -0.344 0.000 0.992 154 I CA -0.599 60.520 61.300 -0.302 0.000 1.154 154 I CB 1.394 39.325 38.000 -0.116 0.000 1.315 154 I HN 0.550 nan 8.210 nan 0.000 0.448 155 H N 4.064 123.140 119.070 0.009 0.000 2.489 155 H HA 0.380 4.936 4.556 -0.000 0.000 0.343 155 H C 0.658 175.989 175.328 0.006 0.000 1.086 155 H CA -0.451 55.601 56.048 0.007 0.000 1.198 155 H CB 1.808 31.574 29.762 0.006 0.000 1.490 155 H HN 0.852 nan 8.280 nan 0.000 0.504 156 G N 0.000 108.878 108.800 0.131 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 45.142 45.100 0.070 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925