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 2f23_1_A DATA FIRST_RESID 3 DATA SEQUENCE REVKLTKAGY ERLMQQLERE RERLQEATKI LQELMESSDD YDDSGLEAAK DATA SEQUENCE QEKARIEARI DSLEDILSRA VILEEGSGEV IGLGSVVELE DPLSGERLSV DATA SEQUENCE QVVSPAEANV LDTPMKISDA SPMGKALLGH RVGDVLSLDT PKGKREFRVV 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 0.000 176.312 176.300 0.020 0.000 0.893 3 R CA 0.000 56.110 56.100 0.017 0.000 0.921 3 R CB 0.000 30.312 30.300 0.019 0.000 0.687 4 E N 2.233 122.445 120.200 0.020 0.000 2.437 4 E HA 0.194 4.544 4.350 0.000 0.000 0.263 4 E C -0.853 175.764 176.600 0.028 0.000 1.030 4 E CA -0.417 55.997 56.400 0.023 0.000 0.934 4 E CB 0.823 30.536 29.700 0.021 0.000 0.943 4 E HN 0.150 nan 8.360 nan 0.000 0.444 5 V N 2.806 122.739 119.914 0.032 0.000 2.443 5 V HA 0.267 4.387 4.120 0.000 0.000 0.293 5 V C -0.309 175.813 176.094 0.046 0.000 1.021 5 V CA -0.832 61.492 62.300 0.039 0.000 0.848 5 V CB 1.324 33.171 31.823 0.041 0.000 0.998 5 V HN 0.597 nan 8.190 nan 0.000 0.424 6 K N 5.421 125.850 120.400 0.047 0.000 2.206 6 K HA 0.824 5.144 4.320 0.000 0.000 0.264 6 K C -1.280 175.357 176.600 0.062 0.000 0.967 6 K CA -0.547 55.770 56.287 0.050 0.000 0.844 6 K CB 2.239 34.765 32.500 0.042 0.000 1.099 6 K HN 0.477 nan 8.250 nan 0.000 0.441 7 L N 1.533 122.801 121.223 0.074 0.000 2.409 7 L HA 0.413 4.753 4.340 0.000 0.000 0.262 7 L C 0.238 177.158 176.870 0.083 0.000 0.992 7 L CA -0.899 53.997 54.840 0.093 0.000 0.817 7 L CB 2.478 44.629 42.059 0.154 0.000 1.350 7 L HN 0.766 nan 8.230 nan 0.000 0.411 8 T N -2.542 112.061 114.554 0.082 0.000 2.824 8 T HA 0.296 4.646 4.350 0.000 0.000 0.277 8 T C 0.872 175.623 174.700 0.085 0.000 0.975 8 T CA -0.731 61.410 62.100 0.069 0.000 0.966 8 T CB 1.319 70.229 68.868 0.070 0.000 1.054 8 T HN 0.540 nan 8.240 nan 0.000 0.533 9 K N 0.303 120.739 120.400 0.059 0.000 2.103 9 K HA -0.069 4.251 4.320 0.000 0.000 0.207 9 K C 2.582 179.246 176.600 0.106 0.000 1.048 9 K CA 1.280 57.604 56.287 0.062 0.000 0.930 9 K CB -0.596 31.920 32.500 0.027 0.000 0.716 9 K HN 0.688 nan 8.250 nan 0.000 0.444 10 A N 1.271 124.143 122.820 0.087 0.000 1.898 10 A HA -0.069 4.251 4.320 0.000 0.000 0.216 10 A C 2.445 180.079 177.584 0.084 0.000 1.181 10 A CA 1.815 53.902 52.037 0.083 0.000 0.620 10 A CB -1.123 17.925 19.000 0.079 0.000 0.819 10 A HN 0.417 nan 8.150 nan 0.000 0.442 11 G N -1.767 107.085 108.800 0.087 0.000 2.418 11 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 11 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 11 G C 1.564 176.511 174.900 0.079 0.000 1.158 11 G CA 1.242 46.382 45.100 0.066 0.000 0.771 11 G HN 0.576 nan 8.290 nan 0.000 0.545 12 Y N 1.097 121.402 120.300 0.007 0.000 2.145 12 Y HA -0.117 4.434 4.550 0.000 0.000 0.286 12 Y C 2.772 178.674 175.900 0.003 0.000 1.145 12 Y CA 2.234 60.337 58.100 0.005 0.000 1.148 12 Y CB -0.139 38.325 38.460 0.007 0.000 0.981 12 Y HN 0.366 nan 8.280 nan 0.000 0.507 13 E N 0.069 120.395 120.200 0.209 0.000 2.058 13 E HA -0.280 4.070 4.350 0.000 0.000 0.194 13 E C 2.289 178.894 176.600 0.009 0.000 0.997 13 E CA 1.649 58.120 56.400 0.117 0.000 0.801 13 E CB -0.130 29.633 29.700 0.106 0.000 0.746 13 E HN 0.489 nan 8.360 nan 0.000 0.450 14 R N 0.078 120.579 120.500 0.002 0.000 2.073 14 R HA -0.123 4.217 4.340 0.000 0.000 0.234 14 R C 2.671 178.930 176.300 -0.068 0.000 1.134 14 R CA 1.487 57.572 56.100 -0.026 0.000 0.952 14 R CB -0.424 29.865 30.300 -0.019 0.000 0.850 14 R HN 0.289 nan 8.270 nan 0.000 0.433 15 L N 0.051 121.209 121.223 -0.108 0.000 2.093 15 L HA -0.156 4.184 4.340 0.000 0.000 0.208 15 L C 2.587 179.345 176.870 -0.187 0.000 1.085 15 L CA 0.829 55.580 54.840 -0.150 0.000 0.755 15 L CB -0.291 41.660 42.059 -0.180 0.000 0.904 15 L HN 0.210 nan 8.230 nan 0.000 0.435 16 M N -0.094 119.353 119.600 -0.255 0.000 2.132 16 M HA -0.195 4.285 4.480 0.000 0.000 0.263 16 M C 2.204 178.443 176.300 -0.103 0.000 1.065 16 M CA 1.801 56.970 55.300 -0.218 0.000 1.122 16 M CB -0.331 32.135 32.600 -0.224 0.000 1.365 16 M HN 0.130 nan 8.290 nan 0.000 0.411 17 Q N -0.687 119.070 119.800 -0.071 0.000 2.084 17 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 17 Q C 2.206 178.178 176.000 -0.046 0.000 0.978 17 Q CA 1.905 57.684 55.803 -0.040 0.000 0.844 17 Q CB -0.403 28.321 28.738 -0.023 0.000 0.898 17 Q HN 0.711 nan 8.270 nan 0.000 0.426 18 Q N 0.554 120.319 119.800 -0.059 0.000 2.084 18 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 18 Q C 2.098 178.064 176.000 -0.057 0.000 0.978 18 Q CA 0.963 56.732 55.803 -0.056 0.000 0.844 18 Q CB -0.029 28.670 28.738 -0.065 0.000 0.898 18 Q HN 0.312 nan 8.270 nan 0.000 0.426 19 L N 1.246 122.426 121.223 -0.071 0.000 2.046 19 L HA -0.179 4.161 4.340 0.000 0.000 0.208 19 L C 1.981 178.824 176.870 -0.045 0.000 1.077 19 L CA 1.865 56.667 54.840 -0.064 0.000 0.747 19 L CB -0.479 41.531 42.059 -0.082 0.000 0.896 19 L HN 0.183 nan 8.230 nan 0.000 0.432 20 E N -0.172 120.004 120.200 -0.041 0.000 2.077 20 E HA -0.222 4.128 4.350 0.000 0.000 0.193 20 E C 2.313 178.899 176.600 -0.023 0.000 0.989 20 E CA 1.017 57.401 56.400 -0.027 0.000 0.800 20 E CB -0.245 29.442 29.700 -0.020 0.000 0.746 20 E HN 0.392 nan 8.360 nan 0.000 0.452 21 R N 1.004 121.489 120.500 -0.026 0.000 2.092 21 R HA -0.055 4.285 4.340 0.000 0.000 0.231 21 R C 2.161 178.447 176.300 -0.023 0.000 1.119 21 R CA 0.852 56.938 56.100 -0.022 0.000 0.970 21 R CB -0.341 29.945 30.300 -0.024 0.000 0.864 21 R HN 0.138 nan 8.270 nan 0.000 0.440 22 E N 0.275 120.458 120.200 -0.029 0.000 2.106 22 E HA -0.111 4.239 4.350 0.000 0.000 0.192 22 E C 1.955 178.542 176.600 -0.023 0.000 0.984 22 E CA 0.887 57.270 56.400 -0.028 0.000 0.806 22 E CB -0.094 29.585 29.700 -0.034 0.000 0.750 22 E HN 0.318 nan 8.360 nan 0.000 0.458 23 R N 0.639 121.126 120.500 -0.022 0.000 2.092 23 R HA -0.093 4.247 4.340 0.000 0.000 0.231 23 R C 2.234 178.525 176.300 -0.014 0.000 1.119 23 R CA 1.048 57.138 56.100 -0.017 0.000 0.970 23 R CB -0.114 30.176 30.300 -0.016 0.000 0.864 23 R HN 0.280 nan 8.270 nan 0.000 0.440 24 E N 0.360 120.551 120.200 -0.014 0.000 2.077 24 E HA -0.169 4.181 4.350 0.000 0.000 0.193 24 E C 2.083 178.676 176.600 -0.011 0.000 0.989 24 E CA 1.028 57.422 56.400 -0.011 0.000 0.800 24 E CB -0.012 29.682 29.700 -0.010 0.000 0.746 24 E HN 0.281 nan 8.360 nan 0.000 0.452 25 R N 0.332 120.825 120.500 -0.013 0.000 2.096 25 R HA -0.121 4.219 4.340 0.000 0.000 0.235 25 R C 2.412 178.705 176.300 -0.011 0.000 1.127 25 R CA 0.725 56.817 56.100 -0.012 0.000 0.968 25 R CB -0.291 30.000 30.300 -0.015 0.000 0.861 25 R HN 0.112 nan 8.270 nan 0.000 0.440 26 L N 1.265 122.481 121.223 -0.012 0.000 2.056 26 L HA -0.169 4.171 4.340 0.000 0.000 0.207 26 L C 2.385 179.249 176.870 -0.008 0.000 1.078 26 L CA 1.760 56.594 54.840 -0.011 0.000 0.749 26 L CB -0.548 41.503 42.059 -0.012 0.000 0.901 26 L HN 0.151 nan 8.230 nan 0.000 0.433 27 Q N -0.516 119.279 119.800 -0.008 0.000 2.096 27 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 27 Q C 2.008 178.005 176.000 -0.005 0.000 0.982 27 Q CA 2.207 58.006 55.803 -0.006 0.000 0.850 27 Q CB -0.082 28.652 28.738 -0.006 0.000 0.901 27 Q HN 0.679 nan 8.270 nan 0.000 0.422 28 E N -0.026 120.170 120.200 -0.006 0.000 2.072 28 E HA -0.176 4.174 4.350 0.000 0.000 0.191 28 E C 1.938 178.535 176.600 -0.004 0.000 0.985 28 E CA 0.929 57.327 56.400 -0.005 0.000 0.801 28 E CB -0.164 29.533 29.700 -0.005 0.000 0.750 28 E HN 0.467 nan 8.360 nan 0.000 0.452 29 A N 0.891 123.708 122.820 -0.005 0.000 1.972 29 A HA -0.163 4.157 4.320 0.000 0.000 0.219 29 A C 2.329 179.910 177.584 -0.004 0.000 1.169 29 A CA 1.757 53.791 52.037 -0.005 0.000 0.635 29 A CB -0.720 18.276 19.000 -0.007 0.000 0.810 29 A HN 0.165 nan 8.150 nan 0.000 0.446 30 T N -0.582 113.969 114.554 -0.004 0.000 2.812 30 T HA -0.090 4.261 4.350 0.000 0.000 0.264 30 T C 1.973 176.672 174.700 -0.002 0.000 1.042 30 T CA 1.501 63.599 62.100 -0.003 0.000 1.140 30 T CB -0.122 68.744 68.868 -0.004 0.000 0.870 30 T HN 0.608 nan 8.240 nan 0.000 0.445 31 K N 0.886 121.285 120.400 -0.002 0.000 2.026 31 K HA -0.034 4.286 4.320 0.000 0.000 0.208 31 K C 2.225 178.825 176.600 -0.000 0.000 1.048 31 K CA 1.207 57.493 56.287 -0.001 0.000 0.929 31 K CB -0.304 32.195 32.500 -0.001 0.000 0.713 31 K HN 0.291 nan 8.250 nan 0.000 0.439 32 I N 1.121 121.691 120.570 -0.000 0.000 2.163 32 I HA -0.294 3.876 4.170 0.000 0.000 0.243 32 I C 2.390 178.508 176.117 0.002 0.000 1.085 32 I CA 0.700 62.001 61.300 0.002 0.000 1.347 32 I CB -0.276 37.724 38.000 0.001 0.000 1.044 32 I HN 0.250 nan 8.210 nan 0.000 0.408 33 L N 0.774 121.998 121.223 0.001 0.000 2.017 33 L HA -0.257 4.083 4.340 0.000 0.000 0.208 33 L C 2.502 179.372 176.870 0.001 0.000 1.073 33 L CA 1.939 56.779 54.840 0.001 0.000 0.745 33 L CB -0.809 41.250 42.059 -0.000 0.000 0.894 33 L HN 0.183 nan 8.230 nan 0.000 0.432 34 Q N -0.255 119.545 119.800 -0.000 0.000 2.084 34 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 34 Q C 2.050 178.049 176.000 -0.000 0.000 0.978 34 Q CA 1.952 57.755 55.803 -0.001 0.000 0.844 34 Q CB -0.236 28.501 28.738 -0.001 0.000 0.898 34 Q HN 0.574 nan 8.270 nan 0.000 0.426 35 E N 0.065 120.265 120.200 0.001 0.000 2.085 35 E HA -0.164 4.186 4.350 0.000 0.000 0.194 35 E C 2.115 178.716 176.600 0.002 0.000 0.994 35 E CA 1.138 57.539 56.400 0.001 0.000 0.801 35 E CB -0.355 29.347 29.700 0.003 0.000 0.743 35 E HN 0.438 nan 8.360 nan 0.000 0.453 36 L N 0.029 121.254 121.223 0.004 0.000 2.141 36 L HA -0.075 4.265 4.340 0.000 0.000 0.209 36 L C 2.621 179.492 176.870 0.002 0.000 1.094 36 L CA 0.770 55.614 54.840 0.006 0.000 0.763 36 L CB -0.350 41.715 42.059 0.010 0.000 0.908 36 L HN 0.115 nan 8.230 nan 0.000 0.437 37 M N -0.859 118.741 119.600 0.000 0.000 2.229 37 M HA -0.149 4.331 4.480 0.000 0.000 0.264 37 M C 1.462 177.758 176.300 -0.005 0.000 1.063 37 M CA 1.522 56.821 55.300 -0.002 0.000 1.114 37 M CB -0.138 32.461 32.600 -0.002 0.000 1.387 37 M HN 0.202 nan 8.290 nan 0.000 0.420 38 E N 0.231 120.428 120.200 -0.005 0.000 2.474 38 E HA 0.049 4.399 4.350 0.000 0.000 0.195 38 E C 0.386 176.980 176.600 -0.010 0.000 1.039 38 E CA -0.179 56.216 56.400 -0.007 0.000 0.881 38 E CB 0.293 29.990 29.700 -0.006 0.000 0.970 38 E HN 0.381 nan 8.360 nan 0.000 0.486 39 S N 0.573 116.267 115.700 -0.010 0.000 2.572 39 S HA 0.058 4.528 4.470 0.000 0.000 0.279 39 S C 1.160 175.743 174.600 -0.027 0.000 1.341 39 S CA -0.165 58.026 58.200 -0.014 0.000 1.043 39 S CB 1.512 64.707 63.200 -0.008 0.000 0.887 39 S HN 0.122 nan 8.310 nan 0.000 0.516 40 S N -0.288 115.390 115.700 -0.036 0.000 2.517 40 S HA 0.148 4.619 4.470 0.000 0.000 0.214 40 S C -0.206 174.341 174.600 -0.088 0.000 0.991 40 S CA -0.359 57.810 58.200 -0.051 0.000 0.906 40 S CB -0.193 62.982 63.200 -0.043 0.000 0.789 40 S HN 0.746 nan 8.310 nan 0.000 0.513 41 D N 2.852 123.191 120.400 -0.102 0.000 2.485 41 D HA 0.264 4.904 4.640 0.000 0.000 0.229 41 D C -1.389 174.782 176.300 -0.216 0.000 1.101 41 D CA 0.047 53.924 54.000 -0.205 0.000 0.906 41 D CB 0.911 41.607 40.800 -0.173 0.000 1.019 41 D HN 0.266 nan 8.370 nan 0.000 0.516 42 D N 2.310 122.574 120.400 -0.226 0.000 2.462 42 D HA 0.036 4.676 4.640 0.000 0.000 0.249 42 D C 0.576 176.797 176.300 -0.131 0.000 1.117 42 D CA -0.571 53.356 54.000 -0.120 0.000 0.900 42 D CB 0.369 41.136 40.800 -0.057 0.000 1.039 42 D HN 0.223 nan 8.370 nan 0.000 0.516 43 Y N 1.692 121.991 120.300 -0.002 0.000 2.181 43 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 43 Y C 1.414 177.313 175.900 -0.002 0.000 1.146 43 Y CA 1.039 59.138 58.100 -0.002 0.000 1.164 43 Y CB 0.231 38.690 38.460 -0.002 0.000 0.982 43 Y HN 0.402 nan 8.280 nan 0.000 0.515 44 D N -1.869 118.630 120.400 0.166 0.000 2.692 44 D HA 0.038 4.678 4.640 0.000 0.000 0.303 44 D C -0.991 175.346 176.300 0.062 0.000 1.278 44 D CA -0.158 53.895 54.000 0.089 0.000 0.852 44 D CB 0.803 41.651 40.800 0.079 0.000 1.375 44 D HN 0.134 nan 8.370 nan 0.000 0.453 45 D N -1.236 119.188 120.400 0.040 0.000 2.340 45 D HA 0.050 4.690 4.640 0.000 0.000 0.217 45 D C 1.433 177.748 176.300 0.025 0.000 1.081 45 D CA 0.052 54.068 54.000 0.028 0.000 0.842 45 D CB 0.631 41.442 40.800 0.018 0.000 0.934 45 D HN 0.186 nan 8.370 nan 0.000 0.511 46 S N 0.035 115.753 115.700 0.029 0.000 2.359 46 S HA -0.133 4.337 4.470 0.000 0.000 0.224 46 S C 2.090 176.701 174.600 0.018 0.000 1.035 46 S CA 1.767 59.979 58.200 0.020 0.000 1.018 46 S CB -0.851 62.359 63.200 0.018 0.000 0.876 46 S HN 0.471 nan 8.310 nan 0.000 0.448 47 G N 1.182 109.998 108.800 0.027 0.000 2.418 47 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 47 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 47 G C 1.471 176.381 174.900 0.017 0.000 1.158 47 G CA 0.796 45.910 45.100 0.023 0.000 0.771 47 G HN 0.511 nan 8.290 nan 0.000 0.545 48 L N 0.097 121.330 121.223 0.018 0.000 2.046 48 L HA -0.042 4.298 4.340 0.000 0.000 0.208 48 L C 2.986 179.861 176.870 0.008 0.000 1.077 48 L CA 0.959 55.806 54.840 0.012 0.000 0.747 48 L CB -0.234 41.832 42.059 0.011 0.000 0.896 48 L HN 0.134 nan 8.230 nan 0.000 0.432 49 E N 0.083 120.288 120.200 0.009 0.000 2.077 49 E HA -0.199 4.151 4.350 0.000 0.000 0.193 49 E C 2.254 178.856 176.600 0.004 0.000 0.989 49 E CA 1.383 57.786 56.400 0.006 0.000 0.800 49 E CB -0.235 29.468 29.700 0.006 0.000 0.746 49 E HN 0.469 nan 8.360 nan 0.000 0.452 50 A N 1.347 124.170 122.820 0.005 0.000 1.930 50 A HA -0.051 4.269 4.320 0.000 0.000 0.217 50 A C 2.403 179.987 177.584 0.001 0.000 1.175 50 A CA 1.933 53.971 52.037 0.002 0.000 0.627 50 A CB -0.492 18.509 19.000 0.003 0.000 0.815 50 A HN 0.261 nan 8.150 nan 0.000 0.443 51 A N -0.138 122.684 122.820 0.003 0.000 1.898 51 A HA -0.132 4.188 4.320 0.000 0.000 0.216 51 A C 2.108 179.692 177.584 -0.000 0.000 1.181 51 A CA 1.711 53.749 52.037 0.002 0.000 0.620 51 A CB -0.377 18.626 19.000 0.004 0.000 0.819 51 A HN 0.530 nan 8.150 nan 0.000 0.442 52 K N -0.739 119.661 120.400 0.000 0.000 2.097 52 K HA -0.158 4.162 4.320 0.000 0.000 0.205 52 K C 2.346 178.945 176.600 -0.003 0.000 1.050 52 K CA 1.377 57.663 56.287 -0.001 0.000 0.938 52 K CB -0.131 32.369 32.500 -0.000 0.000 0.718 52 K HN 0.683 nan 8.250 nan 0.000 0.442 53 Q N 1.105 120.904 119.800 -0.003 0.000 2.079 53 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 53 Q C 1.967 177.964 176.000 -0.006 0.000 0.974 53 Q CA 1.602 57.403 55.803 -0.004 0.000 0.840 53 Q CB 0.127 28.863 28.738 -0.004 0.000 0.898 53 Q HN 0.135 nan 8.270 nan 0.000 0.430 54 E N 0.858 121.055 120.200 -0.006 0.000 2.072 54 E HA -0.180 4.171 4.350 0.000 0.000 0.190 54 E C 1.770 178.365 176.600 -0.009 0.000 0.982 54 E CA 1.461 57.856 56.400 -0.008 0.000 0.803 54 E CB -0.072 29.624 29.700 -0.007 0.000 0.755 54 E HN 0.285 nan 8.360 nan 0.000 0.453 55 K N -0.326 120.069 120.400 -0.007 0.000 2.057 55 K HA -0.109 4.211 4.320 0.000 0.000 0.207 55 K C 2.004 178.599 176.600 -0.009 0.000 1.049 55 K CA 1.341 57.623 56.287 -0.008 0.000 0.931 55 K CB -0.290 32.206 32.500 -0.006 0.000 0.714 55 K HN 0.173 nan 8.250 nan 0.000 0.440 56 A N 1.357 124.172 122.820 -0.009 0.000 1.930 56 A HA -0.159 4.161 4.320 0.000 0.000 0.217 56 A C 2.132 179.709 177.584 -0.012 0.000 1.175 56 A CA 1.435 53.467 52.037 -0.009 0.000 0.627 56 A CB -0.539 18.456 19.000 -0.008 0.000 0.815 56 A HN 0.392 nan 8.150 nan 0.000 0.443 57 R N -0.204 120.289 120.500 -0.013 0.000 2.081 57 R HA -0.099 4.241 4.340 0.000 0.000 0.235 57 R C 1.895 178.184 176.300 -0.019 0.000 1.131 57 R CA 1.853 57.944 56.100 -0.016 0.000 0.960 57 R CB -0.388 29.902 30.300 -0.016 0.000 0.856 57 R HN 0.556 nan 8.270 nan 0.000 0.436 58 I N 0.704 121.263 120.570 -0.018 0.000 2.202 58 I HA -0.231 3.939 4.170 0.000 0.000 0.242 58 I C 2.069 178.173 176.117 -0.021 0.000 1.091 58 I CA 1.454 62.742 61.300 -0.020 0.000 1.368 58 I CB -0.317 37.673 38.000 -0.017 0.000 1.058 58 I HN 0.268 nan 8.210 nan 0.000 0.410 59 E N 1.100 121.290 120.200 -0.017 0.000 2.118 59 E HA -0.243 4.107 4.350 0.000 0.000 0.195 59 E C 2.333 178.922 176.600 -0.018 0.000 0.992 59 E CA 1.368 57.758 56.400 -0.016 0.000 0.804 59 E CB -0.236 29.457 29.700 -0.013 0.000 0.741 59 E HN 0.541 nan 8.360 nan 0.000 0.458 60 A N 1.344 124.152 122.820 -0.019 0.000 1.930 60 A HA -0.178 4.142 4.320 0.000 0.000 0.217 60 A C 2.049 179.618 177.584 -0.026 0.000 1.175 60 A CA 1.232 53.257 52.037 -0.021 0.000 0.627 60 A CB -0.300 18.688 19.000 -0.020 0.000 0.815 60 A HN 0.075 nan 8.150 nan 0.000 0.443 61 R N -0.549 119.933 120.500 -0.030 0.000 2.075 61 R HA 0.033 4.373 4.340 0.000 0.000 0.232 61 R C 1.966 178.243 176.300 -0.038 0.000 1.126 61 R CA 1.476 57.553 56.100 -0.038 0.000 0.963 61 R CB -0.448 29.828 30.300 -0.041 0.000 0.858 61 R HN 0.540 nan 8.270 nan 0.000 0.435 62 I N 1.104 121.654 120.570 -0.033 0.000 2.226 62 I HA -0.278 3.892 4.170 0.000 0.000 0.245 62 I C 1.548 177.646 176.117 -0.030 0.000 1.100 62 I CA 1.235 62.516 61.300 -0.033 0.000 1.374 62 I CB -0.310 37.674 38.000 -0.026 0.000 1.057 62 I HN 0.149 nan 8.210 nan 0.000 0.413 63 D N 0.460 120.845 120.400 -0.025 0.000 2.117 63 D HA -0.131 4.509 4.640 0.000 0.000 0.197 63 D C 2.381 178.667 176.300 -0.024 0.000 0.987 63 D CA 1.324 55.311 54.000 -0.021 0.000 0.829 63 D CB -0.098 40.692 40.800 -0.016 0.000 0.961 63 D HN 0.204 nan 8.370 nan 0.000 0.460 64 S N 0.433 116.116 115.700 -0.028 0.000 2.368 64 S HA -0.050 4.420 4.470 0.000 0.000 0.224 64 S C 2.239 176.816 174.600 -0.038 0.000 1.029 64 S CA 0.454 58.636 58.200 -0.031 0.000 0.988 64 S CB -0.140 63.038 63.200 -0.037 0.000 0.838 64 S HN 0.225 nan 8.310 nan 0.000 0.462 65 L N 1.200 122.394 121.223 -0.048 0.000 2.056 65 L HA -0.114 4.226 4.340 0.000 0.000 0.207 65 L C 2.542 179.375 176.870 -0.062 0.000 1.078 65 L CA 1.274 56.076 54.840 -0.064 0.000 0.749 65 L CB -0.527 41.489 42.059 -0.073 0.000 0.901 65 L HN 0.326 nan 8.230 nan 0.000 0.433 66 E N -0.201 119.972 120.200 -0.045 0.000 2.110 66 E HA -0.258 4.092 4.350 0.000 0.000 0.193 66 E C 1.667 178.255 176.600 -0.019 0.000 0.988 66 E CA 1.352 57.732 56.400 -0.033 0.000 0.804 66 E CB -0.036 29.651 29.700 -0.022 0.000 0.745 66 E HN 0.422 nan 8.360 nan 0.000 0.458 67 D N 0.781 121.171 120.400 -0.017 0.000 2.084 67 D HA -0.142 4.498 4.640 0.000 0.000 0.194 67 D C 1.839 178.138 176.300 -0.001 0.000 0.990 67 D CA 1.105 55.102 54.000 -0.006 0.000 0.826 67 D CB -0.038 40.758 40.800 -0.007 0.000 0.971 67 D HN 0.089 nan 8.370 nan 0.000 0.453 68 I N -0.010 120.553 120.570 -0.012 0.000 2.179 68 I HA -0.226 3.944 4.170 0.000 0.000 0.242 68 I C 2.469 178.590 176.117 0.006 0.000 1.088 68 I CA 0.680 61.977 61.300 -0.005 0.000 1.357 68 I CB -0.280 37.707 38.000 -0.021 0.000 1.051 68 I HN 0.115 nan 8.210 nan 0.000 0.409 69 L N 0.541 121.745 121.223 -0.031 0.000 2.083 69 L HA -0.191 4.149 4.340 0.000 0.000 0.209 69 L C 2.801 179.730 176.870 0.099 0.000 1.083 69 L CA 1.709 56.531 54.840 -0.029 0.000 0.752 69 L CB -0.574 41.375 42.059 -0.183 0.000 0.899 69 L HN 0.375 nan 8.230 nan 0.000 0.433 70 S N -0.446 115.288 115.700 0.056 0.000 2.428 70 S HA -0.111 4.359 4.470 0.000 0.000 0.230 70 S C 1.897 176.537 174.600 0.065 0.000 1.014 70 S CA 0.502 58.742 58.200 0.067 0.000 0.957 70 S CB -0.193 63.029 63.200 0.037 0.000 0.784 70 S HN 0.423 nan 8.310 nan 0.000 0.499 71 R N 0.970 121.504 120.500 0.057 0.000 2.362 71 R HA 0.449 4.789 4.340 0.000 0.000 0.227 71 R C 0.578 176.913 176.300 0.059 0.000 0.905 71 R CA 0.321 56.450 56.100 0.048 0.000 1.067 71 R CB 0.179 30.499 30.300 0.033 0.000 1.078 71 R HN 0.443 nan 8.270 nan 0.000 0.516 72 A N 1.404 124.279 122.820 0.092 0.000 2.462 72 A HA 0.306 4.626 4.320 0.000 0.000 0.243 72 A C 0.140 177.771 177.584 0.077 0.000 1.076 72 A CA -0.067 52.033 52.037 0.106 0.000 0.773 72 A CB 0.579 19.692 19.000 0.188 0.000 1.010 72 A HN 0.004 nan 8.150 nan 0.000 0.493 73 V N 4.292 124.239 119.914 0.055 0.000 2.398 73 V HA 0.229 4.349 4.120 0.000 0.000 0.286 73 V C -0.139 175.968 176.094 0.022 0.000 1.026 73 V CA -0.623 61.692 62.300 0.025 0.000 0.868 73 V CB 1.359 33.194 31.823 0.021 0.000 0.982 73 V HN 0.674 nan 8.190 nan 0.000 0.443 74 I N 6.023 126.585 120.570 -0.014 0.000 2.379 74 I HA 0.269 4.439 4.170 0.000 0.000 0.290 74 I C 0.292 176.403 176.117 -0.010 0.000 1.063 74 I CA 0.086 61.371 61.300 -0.024 0.000 1.351 74 I CB 0.766 38.707 38.000 -0.098 0.000 1.410 74 I HN 0.422 nan 8.210 nan 0.000 0.505 75 L N 5.094 126.324 121.223 0.010 0.000 2.453 75 L HA 0.261 4.601 4.340 0.000 0.000 0.261 75 L C 0.961 177.836 176.870 0.007 0.000 1.179 75 L CA -0.431 54.417 54.840 0.012 0.000 0.813 75 L CB 0.548 42.622 42.059 0.025 0.000 1.110 75 L HN 0.583 nan 8.230 nan 0.000 0.466 76 E N 1.027 121.231 120.200 0.007 0.000 2.383 76 E HA 0.027 4.377 4.350 0.000 0.000 0.264 76 E C -0.455 176.152 176.600 0.011 0.000 1.050 76 E CA -0.638 55.765 56.400 0.004 0.000 0.896 76 E CB 0.925 30.627 29.700 0.003 0.000 0.982 76 E HN 0.388 nan 8.360 nan 0.000 0.424 77 E N 1.255 121.461 120.200 0.010 0.000 2.422 77 E HA 0.144 4.494 4.350 0.000 0.000 0.260 77 E C 0.408 177.016 176.600 0.013 0.000 1.108 77 E CA 1.432 57.841 56.400 0.014 0.000 0.943 77 E CB 0.476 30.183 29.700 0.011 0.000 0.961 77 E HN 0.709 nan 8.360 nan 0.000 0.443 78 G N 2.070 110.879 108.800 0.014 0.000 2.361 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.294 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.294 78 G C 0.005 174.912 174.900 0.012 0.000 1.004 78 G CA 0.779 45.885 45.100 0.010 0.000 0.870 78 G HN 0.638 nan 8.290 nan 0.000 0.510 79 S N -0.900 114.810 115.700 0.016 0.000 2.654 79 S HA 0.899 5.369 4.470 0.000 0.000 0.283 79 S C 1.184 175.797 174.600 0.021 0.000 1.180 79 S CA 0.369 58.579 58.200 0.017 0.000 1.021 79 S CB 2.295 65.505 63.200 0.018 0.000 1.018 79 S HN 2.295 nan 8.310 nan 0.000 0.532 80 G N 1.594 110.406 108.800 0.020 0.000 2.601 80 G HA2 -0.208 3.752 3.960 0.000 0.000 0.261 80 G HA3 -0.208 3.752 3.960 0.000 0.000 0.261 80 G C -0.509 174.404 174.900 0.022 0.000 1.289 80 G CA 0.082 45.196 45.100 0.023 0.000 0.920 80 G HN 0.953 nan 8.290 nan 0.000 0.571 81 E N -1.411 118.805 120.200 0.026 0.000 2.342 81 E HA 0.524 4.874 4.350 0.000 0.000 0.257 81 E C -0.280 176.331 176.600 0.018 0.000 1.150 81 E CA -0.308 56.105 56.400 0.021 0.000 0.926 81 E CB 2.120 31.836 29.700 0.027 0.000 1.074 81 E HN 0.734 nan 8.360 nan 0.000 0.449 82 V N 2.438 122.357 119.914 0.008 0.000 2.656 82 V HA 0.332 4.452 4.120 0.000 0.000 0.307 82 V C -0.711 175.382 176.094 -0.003 0.000 1.051 82 V CA -0.680 61.622 62.300 0.003 0.000 0.893 82 V CB 1.461 33.279 31.823 -0.010 0.000 0.999 82 V HN 0.512 nan 8.190 nan 0.000 0.426 83 I N 6.879 127.451 120.570 0.003 0.000 2.587 83 I HA 0.498 4.668 4.170 0.000 0.000 0.284 83 I C 0.956 177.065 176.117 -0.013 0.000 1.134 83 I CA 1.136 62.433 61.300 -0.004 0.000 1.410 83 I CB 0.320 38.332 38.000 0.019 0.000 1.392 83 I HN 0.802 nan 8.210 nan 0.000 0.545 84 G N 5.616 114.405 108.800 -0.019 0.000 2.827 84 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 84 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 84 G C -1.336 173.552 174.900 -0.020 0.000 1.362 84 G CA -0.963 44.126 45.100 -0.018 0.000 0.809 84 G HN 0.349 nan 8.290 nan 0.000 0.522 85 L N 1.089 122.302 121.223 -0.017 0.000 2.559 85 L HA 0.413 4.753 4.340 0.000 0.000 0.274 85 L C 1.558 178.417 176.870 -0.019 0.000 1.205 85 L CA 2.399 57.229 54.840 -0.017 0.000 0.907 85 L CB 0.390 42.442 42.059 -0.013 0.000 1.153 85 L HN 1.805 nan 8.230 nan 0.000 0.490 86 G N 2.344 111.130 108.800 -0.023 0.000 2.213 86 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 86 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 86 G C 0.496 175.373 174.900 -0.038 0.000 0.991 86 G CA 0.188 45.274 45.100 -0.024 0.000 0.629 86 G HN 0.789 nan 8.290 nan 0.000 0.517 87 S N 0.146 115.817 115.700 -0.048 0.000 2.549 87 S HA 0.495 4.965 4.470 0.000 0.000 0.279 87 S C 0.441 174.965 174.600 -0.126 0.000 1.321 87 S CA -0.152 58.000 58.200 -0.080 0.000 1.054 87 S CB 2.057 65.217 63.200 -0.067 0.000 0.899 87 S HN 0.665 nan 8.310 nan 0.000 0.497 88 V N 4.626 124.403 119.914 -0.227 0.000 2.394 88 V HA 0.378 4.498 4.120 0.000 0.000 0.282 88 V C -0.197 175.663 176.094 -0.390 0.000 1.031 88 V CA -0.494 61.625 62.300 -0.302 0.000 0.881 88 V CB 1.356 32.952 31.823 -0.379 0.000 0.982 88 V HN 0.666 nan 8.190 nan 0.000 0.451 89 V N 4.609 124.385 119.914 -0.229 0.000 2.495 89 V HA 0.450 4.570 4.120 0.000 0.000 0.298 89 V C -0.150 175.872 176.094 -0.119 0.000 1.031 89 V CA -0.828 61.373 62.300 -0.166 0.000 0.871 89 V CB 1.842 33.599 31.823 -0.111 0.000 0.988 89 V HN 0.879 nan 8.190 nan 0.000 0.432 90 E N 4.603 124.766 120.200 -0.061 0.000 2.174 90 E HA 0.657 5.007 4.350 0.000 0.000 0.282 90 E C -1.194 175.395 176.600 -0.019 0.000 0.992 90 E CA -0.401 55.990 56.400 -0.016 0.000 0.803 90 E CB 1.806 31.539 29.700 0.055 0.000 1.090 90 E HN 0.497 nan 8.360 nan 0.000 0.396 91 L N 2.146 123.342 121.223 -0.045 0.000 2.341 91 L HA 0.546 4.886 4.340 0.000 0.000 0.267 91 L C -0.292 176.658 176.870 0.133 0.000 1.009 91 L CA -0.746 54.091 54.840 -0.005 0.000 0.819 91 L CB 2.012 43.920 42.059 -0.253 0.000 1.323 91 L HN 0.524 nan 8.230 nan 0.000 0.425 92 E N 1.216 121.574 120.200 0.264 0.000 2.278 92 E HA 0.112 4.462 4.350 0.000 0.000 0.272 92 E C -1.684 175.054 176.600 0.231 0.000 0.890 92 E CA -0.691 55.856 56.400 0.246 0.000 0.770 92 E CB 1.906 31.676 29.700 0.118 0.000 1.212 92 E HN 0.535 nan 8.360 nan 0.000 0.415 93 D N 6.244 126.718 120.400 0.123 0.000 2.358 93 D HA 0.046 4.686 4.640 0.000 0.000 0.258 93 D C -1.397 174.845 176.300 -0.097 0.000 1.223 93 D CA -1.787 52.091 54.000 -0.204 0.000 0.886 93 D CB 1.503 42.119 40.800 -0.308 0.000 1.120 93 D HN 0.317 nan 8.370 nan 0.000 0.482 94 P HA -0.105 nan 4.420 nan 0.000 0.223 94 P C 1.369 178.626 177.300 -0.071 0.000 1.151 94 P CA 0.338 63.399 63.100 -0.065 0.000 0.787 94 P CB 0.604 32.265 31.700 -0.065 0.000 0.788 95 L N -0.149 121.014 121.223 -0.098 0.000 2.298 95 L HA 0.061 4.401 4.340 0.000 0.000 0.209 95 L C 2.410 179.241 176.870 -0.065 0.000 1.084 95 L CA 1.930 56.721 54.840 -0.082 0.000 0.816 95 L CB -1.546 40.456 42.059 -0.096 0.000 0.967 95 L HN 0.158 nan 8.230 nan 0.000 0.460 96 S N -1.799 113.857 115.700 -0.072 0.000 2.505 96 S HA 0.243 4.713 4.470 0.000 0.000 0.216 96 S C 1.535 176.122 174.600 -0.022 0.000 1.018 96 S CA 0.572 58.745 58.200 -0.045 0.000 0.911 96 S CB 0.948 64.118 63.200 -0.050 0.000 0.818 96 S HN 0.419 nan 8.310 nan 0.000 0.497 97 G N 1.490 110.279 108.800 -0.018 0.000 2.179 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 97 G C -0.153 174.767 174.900 0.034 0.000 0.977 97 G CA 0.315 45.420 45.100 0.009 0.000 0.641 97 G HN 0.781 nan 8.290 nan 0.000 0.533 98 E N 0.732 120.955 120.200 0.039 0.000 2.414 98 E HA 0.343 4.693 4.350 0.000 0.000 0.263 98 E C 0.546 177.231 176.600 0.143 0.000 1.000 98 E CA -0.158 56.291 56.400 0.081 0.000 0.914 98 E CB 0.266 30.019 29.700 0.089 0.000 0.948 98 E HN 0.475 nan 8.360 nan 0.000 0.444 99 R N 3.474 124.042 120.500 0.113 0.000 2.460 99 R HA 0.544 4.884 4.340 0.000 0.000 0.303 99 R C -0.965 175.381 176.300 0.076 0.000 0.968 99 R CA -0.913 55.250 56.100 0.104 0.000 0.889 99 R CB 1.254 31.592 30.300 0.063 0.000 1.123 99 R HN 0.392 nan 8.270 nan 0.000 0.455 100 L N 0.923 122.161 121.223 0.025 0.000 2.445 100 L HA 0.531 4.871 4.340 0.000 0.000 0.262 100 L C -1.130 175.672 176.870 -0.115 0.000 0.974 100 L CA -0.176 54.624 54.840 -0.066 0.000 0.822 100 L CB 2.485 44.442 42.059 -0.171 0.000 1.339 100 L HN 0.771 nan 8.230 nan 0.000 0.409 101 S N 3.224 118.869 115.700 -0.092 0.000 2.536 101 S HA 0.974 5.444 4.470 0.000 0.000 0.298 101 S C -0.646 173.891 174.600 -0.105 0.000 1.083 101 S CA -0.071 58.076 58.200 -0.089 0.000 0.995 101 S CB 1.736 64.915 63.200 -0.035 0.000 1.058 101 S HN 1.500 nan 8.310 nan 0.000 0.488 102 V N -0.822 119.022 119.914 -0.116 0.000 3.159 102 V HA 0.752 4.872 4.120 0.000 0.000 0.308 102 V C -1.338 174.698 176.094 -0.097 0.000 1.190 102 V CA -0.844 61.394 62.300 -0.104 0.000 1.037 102 V CB 1.558 33.306 31.823 -0.125 0.000 1.060 102 V HN 1.138 nan 8.190 nan 0.000 0.437 103 Q N 1.246 121.000 119.800 -0.075 0.000 2.321 103 Q HA 0.680 5.020 4.340 0.000 0.000 0.270 103 Q C -1.673 174.294 176.000 -0.054 0.000 1.032 103 Q CA -0.685 55.076 55.803 -0.070 0.000 0.784 103 Q CB 2.406 31.111 28.738 -0.054 0.000 1.264 103 Q HN 0.855 nan 8.270 nan 0.000 0.448 104 V N 4.895 124.778 119.914 -0.052 0.000 2.508 104 V HA 0.312 4.432 4.120 0.000 0.000 0.281 104 V C 0.303 176.380 176.094 -0.029 0.000 1.041 104 V CA -0.052 62.227 62.300 -0.036 0.000 1.016 104 V CB 0.608 32.412 31.823 -0.031 0.000 0.984 104 V HN 0.613 nan 8.190 nan 0.000 0.478 105 V N 2.137 122.038 119.914 -0.023 0.000 3.167 105 V HA 0.711 4.832 4.120 0.000 0.000 0.310 105 V C -0.011 176.075 176.094 -0.013 0.000 1.207 105 V CA -0.833 61.457 62.300 -0.017 0.000 1.059 105 V CB 1.935 33.748 31.823 -0.017 0.000 1.079 105 V HN 0.599 nan 8.190 nan 0.000 0.446 106 S N 1.640 117.333 115.700 -0.010 0.000 2.579 106 S HA 0.305 4.775 4.470 0.000 0.000 0.275 106 S C -1.712 172.883 174.600 -0.008 0.000 1.345 106 S CA -0.135 58.060 58.200 -0.008 0.000 1.031 106 S CB 1.019 64.215 63.200 -0.007 0.000 0.892 106 S HN 0.819 nan 8.310 nan 0.000 0.529 107 P HA -0.183 nan 4.420 nan 0.000 0.216 107 P C 1.132 178.429 177.300 -0.005 0.000 1.154 107 P CA 1.588 64.684 63.100 -0.005 0.000 0.865 107 P CB 0.023 31.720 31.700 -0.004 0.000 0.789 108 A N -0.709 122.108 122.820 -0.005 0.000 2.121 108 A HA -0.172 4.148 4.320 0.000 0.000 0.218 108 A C 1.798 179.379 177.584 -0.005 0.000 1.154 108 A CA 1.390 53.424 52.037 -0.004 0.000 0.679 108 A CB -0.908 18.090 19.000 -0.004 0.000 0.795 108 A HN 0.252 nan 8.150 nan 0.000 0.458 109 E N -0.363 119.833 120.200 -0.006 0.000 2.481 109 E HA 0.337 4.687 4.350 0.000 0.000 0.198 109 E C 0.576 177.171 176.600 -0.009 0.000 1.027 109 E CA 0.009 56.405 56.400 -0.007 0.000 0.900 109 E CB 0.295 29.990 29.700 -0.008 0.000 0.993 109 E HN 0.565 nan 8.360 nan 0.000 0.482 110 A N 2.170 124.985 122.820 -0.009 0.000 2.540 110 A HA 0.115 4.435 4.320 0.000 0.000 0.239 110 A C 0.212 177.790 177.584 -0.009 0.000 1.061 110 A CA 0.252 52.283 52.037 -0.010 0.000 0.758 110 A CB 0.181 19.175 19.000 -0.009 0.000 0.991 110 A HN 0.154 nan 8.150 nan 0.000 0.502 111 N N 1.991 120.684 118.700 -0.011 0.000 2.875 111 N HA 0.091 4.831 4.740 0.000 0.000 0.253 111 N C 0.038 175.541 175.510 -0.012 0.000 1.296 111 N CA 0.159 53.204 53.050 -0.009 0.000 0.816 111 N CB 1.442 39.924 38.487 -0.008 0.000 1.504 111 N HN 0.629 nan 8.380 nan 0.000 0.582 112 V N 1.564 121.472 119.914 -0.011 0.000 3.305 112 V HA 0.075 4.195 4.120 0.000 0.000 0.269 112 V C 1.493 177.581 176.094 -0.010 0.000 1.157 112 V CA 0.982 63.275 62.300 -0.012 0.000 1.157 112 V CB -0.564 31.254 31.823 -0.009 0.000 0.772 112 V HN 0.526 nan 8.190 nan 0.000 0.498 113 L N -0.367 120.852 121.223 -0.008 0.000 2.529 113 L HA 0.275 4.615 4.340 0.000 0.000 0.223 113 L C 0.757 177.624 176.870 -0.006 0.000 1.113 113 L CA 0.092 54.929 54.840 -0.005 0.000 0.861 113 L CB -0.236 41.821 42.059 -0.003 0.000 1.012 113 L HN 0.319 nan 8.230 nan 0.000 0.461 114 D N 0.216 120.610 120.400 -0.009 0.000 2.377 114 D HA 0.231 4.871 4.640 0.000 0.000 0.245 114 D C -0.007 176.286 176.300 -0.012 0.000 1.196 114 D CA 0.395 54.389 54.000 -0.009 0.000 0.962 114 D CB 1.329 42.123 40.800 -0.010 0.000 1.127 114 D HN -0.167 nan 8.370 nan 0.000 0.471 115 T N 1.948 116.497 114.554 -0.009 0.000 2.965 115 T HA 0.358 4.708 4.350 0.000 0.000 0.306 115 T C -2.219 172.478 174.700 -0.006 0.000 0.991 115 T CA -1.053 61.041 62.100 -0.010 0.000 1.001 115 T CB 1.674 70.540 68.868 -0.004 0.000 0.984 115 T HN 0.231 nan 8.240 nan 0.000 0.446 116 P HA 0.243 nan 4.420 nan 0.000 0.269 116 P C -0.248 177.032 177.300 -0.032 0.000 1.215 116 P CA -0.507 62.577 63.100 -0.027 0.000 0.780 116 P CB 0.668 32.346 31.700 -0.036 0.000 0.898 117 M N 1.638 121.211 119.600 -0.044 0.000 2.246 117 M HA 0.047 4.527 4.480 0.000 0.000 0.350 117 M C 0.746 177.021 176.300 -0.041 0.000 1.406 117 M CA 0.711 55.987 55.300 -0.041 0.000 1.089 117 M CB 0.008 32.577 32.600 -0.051 0.000 1.782 117 M HN 0.173 nan 8.290 nan 0.000 0.457 118 K N 5.076 125.458 120.400 -0.030 0.000 2.273 118 K HA 0.445 4.765 4.320 0.000 0.000 0.287 118 K C -0.738 175.846 176.600 -0.027 0.000 1.089 118 K CA -0.020 56.250 56.287 -0.028 0.000 0.909 118 K CB 0.370 32.858 32.500 -0.020 0.000 1.123 118 K HN 0.587 nan 8.250 nan 0.000 0.473 119 I N 1.657 122.208 120.570 -0.032 0.000 2.359 119 I HA 0.058 4.228 4.170 0.000 0.000 0.294 119 I C 0.657 176.762 176.117 -0.021 0.000 0.987 119 I CA -0.600 60.683 61.300 -0.028 0.000 1.225 119 I CB 1.800 39.778 38.000 -0.037 0.000 1.366 119 I HN 0.469 nan 8.210 nan 0.000 0.466 120 S N 3.623 119.315 115.700 -0.015 0.000 2.549 120 S HA -0.026 4.444 4.470 0.000 0.000 0.283 120 S C 1.105 175.699 174.600 -0.009 0.000 1.320 120 S CA -0.538 57.656 58.200 -0.011 0.000 1.058 120 S CB 0.461 63.656 63.200 -0.007 0.000 0.882 120 S HN 0.721 nan 8.310 nan 0.000 0.498 121 D N 4.049 124.444 120.400 -0.008 0.000 2.350 121 D HA -0.010 4.630 4.640 0.000 0.000 0.216 121 D C 1.325 177.624 176.300 -0.002 0.000 0.968 121 D CA 1.073 55.070 54.000 -0.006 0.000 0.894 121 D CB -0.329 40.467 40.800 -0.007 0.000 0.909 121 D HN 0.487 nan 8.370 nan 0.000 0.520 122 A N 0.203 123.022 122.820 -0.002 0.000 2.267 122 A HA 0.232 4.552 4.320 0.000 0.000 0.213 122 A C 1.268 178.854 177.584 0.002 0.000 1.192 122 A CA 0.151 52.188 52.037 0.000 0.000 0.851 122 A CB -0.232 18.768 19.000 -0.001 0.000 0.881 122 A HN 0.299 nan 8.150 nan 0.000 0.494 123 S N -0.404 115.297 115.700 0.001 0.000 2.614 123 S HA 0.354 4.824 4.470 0.000 0.000 0.265 123 S C -1.747 172.858 174.600 0.008 0.000 1.303 123 S CA -0.811 57.391 58.200 0.003 0.000 1.000 123 S CB 0.748 63.948 63.200 -0.000 0.000 0.935 123 S HN 0.010 nan 8.310 nan 0.000 0.551 124 P HA -0.125 nan 4.420 nan 0.000 0.215 124 P C 1.680 178.991 177.300 0.019 0.000 1.153 124 P CA 1.237 64.346 63.100 0.015 0.000 0.853 124 P CB -0.008 31.701 31.700 0.016 0.000 0.788 125 M N -1.036 118.572 119.600 0.013 0.000 2.132 125 M HA -0.055 4.425 4.480 0.000 0.000 0.263 125 M C 2.044 178.348 176.300 0.008 0.000 1.065 125 M CA 2.257 57.563 55.300 0.010 0.000 1.122 125 M CB -0.925 31.672 32.600 -0.004 0.000 1.365 125 M HN -0.083 nan 8.290 nan 0.000 0.411 126 G N 0.497 109.299 108.800 0.003 0.000 2.446 126 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 126 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 126 G C 1.547 176.457 174.900 0.018 0.000 1.168 126 G CA 0.892 45.994 45.100 0.003 0.000 0.771 126 G HN 0.434 nan 8.290 nan 0.000 0.551 127 K N 0.544 120.957 120.400 0.021 0.000 2.147 127 K HA 0.058 4.378 4.320 0.000 0.000 0.205 127 K C 2.822 179.457 176.600 0.058 0.000 1.049 127 K CA 0.841 57.145 56.287 0.029 0.000 0.936 127 K CB -0.139 32.375 32.500 0.023 0.000 0.722 127 K HN 0.294 nan 8.250 nan 0.000 0.446 128 A N 0.861 123.719 122.820 0.065 0.000 2.066 128 A HA -0.041 4.279 4.320 0.000 0.000 0.218 128 A C 1.953 179.639 177.584 0.171 0.000 1.157 128 A CA 0.946 53.042 52.037 0.099 0.000 0.670 128 A CB -0.232 18.800 19.000 0.054 0.000 0.804 128 A HN 0.139 nan 8.150 nan 0.000 0.453 129 L N -0.532 120.768 121.223 0.128 0.000 2.202 129 L HA 0.151 4.492 4.340 0.000 0.000 0.205 129 L C 0.382 177.361 176.870 0.181 0.000 1.083 129 L CA -0.173 54.760 54.840 0.155 0.000 0.790 129 L CB -0.330 41.756 42.059 0.045 0.000 0.942 129 L HN 0.236 nan 8.230 nan 0.000 0.452 130 L N 0.996 122.269 121.223 0.084 0.000 2.615 130 L HA -0.034 4.306 4.340 0.000 0.000 0.284 130 L C 1.359 178.177 176.870 -0.085 0.000 1.237 130 L CA 0.913 55.758 54.840 0.008 0.000 0.905 130 L CB -0.247 41.808 42.059 -0.007 0.000 1.149 130 L HN 0.463 nan 8.230 nan 0.000 0.499 131 G N 1.288 110.025 108.800 -0.104 0.000 2.179 131 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 131 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 131 G C 0.300 175.030 174.900 -0.284 0.000 0.977 131 G CA -0.314 44.670 45.100 -0.194 0.000 0.641 131 G HN 0.683 nan 8.290 nan 0.000 0.533 132 H N 0.061 119.132 119.070 0.001 0.000 2.508 132 H HA 0.689 5.245 4.556 0.000 0.000 0.344 132 H C 0.891 176.222 175.328 0.006 0.000 1.192 132 H CA -0.003 56.049 56.048 0.007 0.000 1.290 132 H CB 1.044 30.812 29.762 0.010 0.000 1.571 132 H HN 0.373 nan 8.280 nan 0.000 0.555 133 R N -0.169 120.427 120.500 0.161 0.000 2.930 133 R HA 0.380 4.720 4.340 0.000 0.000 0.257 133 R C -0.673 175.675 176.300 0.080 0.000 1.107 133 R CA -1.166 54.987 56.100 0.089 0.000 0.999 133 R CB 1.607 31.945 30.300 0.064 0.000 1.209 133 R HN 0.203 nan 8.270 nan 0.000 0.486 134 V N 1.524 121.473 119.914 0.058 0.000 2.617 134 V HA 0.130 4.250 4.120 0.000 0.000 0.304 134 V C 1.302 177.429 176.094 0.056 0.000 1.040 134 V CA 2.130 64.462 62.300 0.053 0.000 1.149 134 V CB 0.638 32.490 31.823 0.048 0.000 0.914 134 V HN 1.132 nan 8.190 nan 0.000 0.487 135 G N 3.714 112.547 108.800 0.055 0.000 2.232 135 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 135 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 135 G C 0.002 174.936 174.900 0.057 0.000 0.996 135 G CA -0.018 45.117 45.100 0.058 0.000 0.626 135 G HN 0.639 nan 8.290 nan 0.000 0.509 136 D N 0.348 120.781 120.400 0.054 0.000 2.362 136 D HA 0.503 5.143 4.640 0.000 0.000 0.242 136 D C 0.286 176.582 176.300 -0.005 0.000 1.132 136 D CA 0.223 54.242 54.000 0.032 0.000 0.907 136 D CB 1.878 42.701 40.800 0.038 0.000 1.195 136 D HN 0.183 nan 8.370 nan 0.000 0.429 137 V N 2.937 122.832 119.914 -0.031 0.000 2.409 137 V HA 0.430 4.550 4.120 0.000 0.000 0.291 137 V C 0.014 176.063 176.094 -0.076 0.000 1.020 137 V CA -0.628 61.653 62.300 -0.030 0.000 0.848 137 V CB 1.311 33.122 31.823 -0.020 0.000 0.990 137 V HN 0.288 nan 8.190 nan 0.000 0.430 138 L N 2.976 124.168 121.223 -0.053 0.000 2.354 138 L HA 0.645 4.985 4.340 0.000 0.000 0.264 138 L C -0.064 176.813 176.870 0.011 0.000 1.008 138 L CA -0.539 54.260 54.840 -0.069 0.000 0.819 138 L CB 2.448 44.433 42.059 -0.124 0.000 1.339 138 L HN 0.461 nan 8.230 nan 0.000 0.420 139 S N 2.694 118.395 115.700 0.002 0.000 2.422 139 S HA 0.683 5.153 4.470 0.000 0.000 0.308 139 S C -0.450 174.185 174.600 0.058 0.000 1.097 139 S CA -0.503 57.710 58.200 0.022 0.000 1.099 139 S CB 0.483 63.681 63.200 -0.003 0.000 0.976 139 S HN 0.299 nan 8.310 nan 0.000 0.471 140 L N 2.583 123.881 121.223 0.125 0.000 2.346 140 L HA 0.511 4.851 4.340 0.000 0.000 0.274 140 L C -0.403 176.532 176.870 0.108 0.000 1.007 140 L CA -0.902 54.011 54.840 0.122 0.000 0.818 140 L CB 1.444 43.599 42.059 0.161 0.000 1.284 140 L HN 0.447 nan 8.230 nan 0.000 0.424 141 D N 2.198 122.638 120.400 0.065 0.000 2.468 141 D HA 0.156 4.796 4.640 0.000 0.000 0.218 141 D C 0.361 176.691 176.300 0.049 0.000 1.155 141 D CA 0.053 54.083 54.000 0.051 0.000 0.924 141 D CB 1.127 41.946 40.800 0.032 0.000 1.029 141 D HN 0.591 nan 8.370 nan 0.000 0.515 142 T N -1.330 113.267 114.554 0.071 0.000 2.862 142 T HA 0.335 4.685 4.350 0.000 0.000 0.276 142 T C -1.419 173.305 174.700 0.040 0.000 0.974 142 T CA -1.423 60.712 62.100 0.057 0.000 0.966 142 T CB 1.920 70.849 68.868 0.101 0.000 1.072 142 T HN -0.030 nan 8.240 nan 0.000 0.538 143 P HA 0.041 nan 4.420 nan 0.000 0.230 143 P C 0.643 177.959 177.300 0.026 0.000 1.158 143 P CA 0.678 63.791 63.100 0.021 0.000 0.769 143 P CB 0.155 31.862 31.700 0.013 0.000 0.807 144 K N -0.338 120.085 120.400 0.040 0.000 2.358 144 K HA 0.367 4.687 4.320 0.000 0.000 0.197 144 K C 1.301 177.923 176.600 0.036 0.000 1.025 144 K CA 0.385 56.695 56.287 0.038 0.000 1.104 144 K CB 0.560 33.090 32.500 0.051 0.000 0.855 144 K HN 0.244 nan 8.250 nan 0.000 0.531 145 G N 1.480 110.303 108.800 0.039 0.000 2.422 145 G HA2 -0.182 3.778 3.960 0.000 0.000 0.607 145 G HA3 -0.182 3.778 3.960 0.000 0.000 0.607 145 G C -1.459 173.467 174.900 0.043 0.000 1.270 145 G CA -0.934 44.185 45.100 0.031 0.000 0.992 145 G HN 0.083 nan 8.290 nan 0.000 0.499 146 K N 0.733 121.149 120.400 0.026 0.000 2.339 146 K HA 0.534 4.854 4.320 0.000 0.000 0.286 146 K C 0.071 176.672 176.600 0.003 0.000 1.050 146 K CA -0.189 56.113 56.287 0.025 0.000 0.956 146 K CB 0.260 32.765 32.500 0.008 0.000 0.990 146 K HN 0.533 nan 8.250 nan 0.000 0.475 147 R N 2.847 123.356 120.500 0.014 0.000 2.740 147 R HA 0.170 4.510 4.340 0.000 0.000 0.273 147 R C -1.187 174.993 176.300 -0.199 0.000 0.998 147 R CA -0.850 55.170 56.100 -0.133 0.000 0.900 147 R CB 1.863 32.055 30.300 -0.181 0.000 1.223 147 R HN 0.741 nan 8.270 nan 0.000 0.466 148 E N 1.941 121.913 120.200 -0.379 0.000 2.175 148 E HA 0.460 4.810 4.350 0.000 0.000 0.278 148 E C -1.294 174.994 176.600 -0.520 0.000 0.969 148 E CA -0.298 55.933 56.400 -0.281 0.000 0.796 148 E CB 0.797 30.386 29.700 -0.186 0.000 1.104 148 E HN 0.286 nan 8.360 nan 0.000 0.395 149 F N 2.227 122.154 119.950 -0.038 0.000 2.576 149 F HA 0.428 4.955 4.527 0.000 0.000 0.313 149 F C 0.097 175.874 175.800 -0.038 0.000 1.078 149 F CA -1.028 56.952 58.000 -0.033 0.000 0.921 149 F CB 1.949 40.931 39.000 -0.029 0.000 1.232 149 F HN 0.349 nan 8.300 nan 0.000 0.459 150 R N 1.699 122.305 120.500 0.177 0.000 2.407 150 R HA 0.688 5.028 4.340 0.000 0.000 0.303 150 R C -1.553 174.806 176.300 0.098 0.000 0.981 150 R CA -0.566 55.590 56.100 0.094 0.000 0.905 150 R CB 1.405 31.742 30.300 0.061 0.000 1.099 150 R HN 0.555 nan 8.270 nan 0.000 0.459 151 V N 5.998 125.948 119.914 0.061 0.000 2.439 151 V HA 0.024 4.144 4.120 0.000 0.000 0.271 151 V C 0.987 177.111 176.094 0.049 0.000 1.040 151 V CA -0.043 62.284 62.300 0.045 0.000 1.002 151 V CB 1.234 33.079 31.823 0.038 0.000 1.000 151 V HN 0.756 nan 8.190 nan 0.000 0.477 152 V N 4.000 123.943 119.914 0.049 0.000 2.795 152 V HA 0.414 4.535 4.120 0.000 0.000 0.243 152 V C 0.830 176.958 176.094 0.057 0.000 1.069 152 V CA 1.310 63.642 62.300 0.053 0.000 1.089 152 V CB 0.308 32.164 31.823 0.056 0.000 0.756 152 V HN 0.924 nan 8.190 nan 0.000 0.471 153 A N -0.346 122.510 122.820 0.060 0.000 2.604 153 A HA 0.810 5.130 4.320 0.000 0.000 0.295 153 A C -1.477 176.144 177.584 0.061 0.000 1.067 153 A CA -0.367 51.725 52.037 0.092 0.000 0.683 153 A CB 1.611 20.703 19.000 0.153 0.000 1.281 153 A HN 0.129 nan 8.150 nan 0.000 0.407 154 I N 3.303 123.919 120.570 0.077 0.000 2.534 154 I HA 0.535 4.705 4.170 0.000 0.000 0.288 154 I C -0.521 175.624 176.117 0.046 0.000 1.077 154 I CA -0.451 60.835 61.300 -0.023 0.000 1.051 154 I CB 2.171 40.168 38.000 -0.005 0.000 1.234 154 I HN 0.976 nan 8.210 nan 0.000 0.425 155 H N 3.056 122.126 119.070 0.001 0.000 2.918 155 H HA 0.570 5.126 4.556 0.000 0.000 0.303 155 H C -0.660 174.667 175.328 -0.002 0.000 1.380 155 H CA -0.954 55.094 56.048 0.000 0.000 1.134 155 H CB 1.057 30.819 29.762 0.000 0.000 1.842 155 H HN 0.600 nan 8.280 nan 0.000 0.533 156 G N 0.000 108.903 108.800 0.171 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 45.154 45.100 0.091 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925