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 2dft_1_B DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.101 52.037 0.106 0.000 0.836 2 A CB 0.000 19.068 19.000 0.113 0.000 0.831 3 P HA 0.205 nan 4.420 nan 0.000 0.271 3 P C 0.450 177.778 177.300 0.045 0.000 1.226 3 P CA -0.100 63.012 63.100 0.019 0.000 0.765 3 P CB 0.732 32.482 31.700 0.083 0.000 0.835 4 K N 2.431 122.829 120.400 -0.003 0.000 2.049 4 K HA -0.145 4.175 4.320 0.000 0.000 0.219 4 K C 0.890 177.516 176.600 0.044 0.000 1.056 4 K CA 1.892 58.188 56.287 0.016 0.000 0.946 4 K CB -0.886 31.616 32.500 0.003 0.000 0.723 4 K HN 0.631 nan 8.250 nan 0.000 0.453 5 A N -0.434 122.418 122.820 0.053 0.000 2.515 5 A HA 0.552 4.872 4.320 0.000 0.000 0.298 5 A C -1.260 176.360 177.584 0.060 0.000 1.059 5 A CA -0.712 51.361 52.037 0.061 0.000 0.698 5 A CB 2.128 21.159 19.000 0.052 0.000 1.289 5 A HN -0.101 nan 8.150 nan 0.000 0.404 6 V N 2.986 122.929 119.914 0.049 0.000 2.313 6 V HA 0.321 4.441 4.120 0.000 0.000 0.278 6 V C -0.317 175.791 176.094 0.024 0.000 1.017 6 V CA -0.163 62.150 62.300 0.021 0.000 0.823 6 V CB 0.690 32.502 31.823 -0.018 0.000 1.010 6 V HN 0.707 nan 8.190 nan 0.000 0.443 7 L N 6.222 127.456 121.223 0.019 0.000 2.349 7 L HA 0.694 5.034 4.340 0.000 0.000 0.275 7 L C 0.092 176.944 176.870 -0.030 0.000 1.115 7 L CA -0.319 54.524 54.840 0.006 0.000 0.820 7 L CB 1.257 43.319 42.059 0.005 0.000 1.135 7 L HN 0.581 nan 8.230 nan 0.000 0.445 8 V N -0.338 119.530 119.914 -0.076 0.000 3.141 8 V HA 1.117 5.237 4.120 0.000 0.000 0.312 8 V C -0.107 175.741 176.094 -0.410 0.000 1.157 8 V CA -0.196 61.951 62.300 -0.255 0.000 1.041 8 V CB 1.688 33.346 31.823 -0.275 0.000 1.071 8 V HN 0.957 nan 8.190 nan 0.000 0.441 9 G N 0.361 108.633 108.800 -0.880 0.000 2.321 9 G HA2 0.406 4.366 3.960 0.000 0.000 0.298 9 G HA3 0.406 4.366 3.960 0.000 0.000 0.298 9 G C -1.495 173.249 174.900 -0.260 0.000 1.385 9 G CA -0.760 44.025 45.100 -0.525 0.000 0.856 9 G HN 0.997 nan 8.290 nan 0.000 0.584 10 L N 1.291 122.531 121.223 0.028 0.000 2.476 10 L HA 0.387 4.727 4.340 0.000 0.000 0.255 10 L C -1.503 175.391 176.870 0.041 0.000 1.218 10 L CA -1.643 53.262 54.840 0.109 0.000 0.819 10 L CB 0.622 42.772 42.059 0.152 0.000 1.119 10 L HN 0.335 nan 8.230 nan 0.000 0.485 11 P HA 0.032 nan 4.420 nan 0.000 0.267 11 P C 0.585 177.964 177.300 0.131 0.000 1.205 11 P CA 0.730 63.834 63.100 0.007 0.000 0.765 11 P CB 0.981 32.629 31.700 -0.087 0.000 0.828 12 G N 2.897 111.750 108.800 0.089 0.000 2.213 12 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 12 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 12 G C 1.068 176.002 174.900 0.058 0.000 0.991 12 G CA 0.428 45.584 45.100 0.094 0.000 0.629 12 G HN 0.574 nan 8.290 nan 0.000 0.517 13 S N -0.336 115.390 115.700 0.043 0.000 2.470 13 S HA 0.443 4.913 4.470 0.000 0.000 0.225 13 S C 1.985 176.580 174.600 -0.008 0.000 1.006 13 S CA 1.483 59.689 58.200 0.011 0.000 0.934 13 S CB 0.495 63.688 63.200 -0.012 0.000 0.778 13 S HN 2.309 nan 8.310 nan 0.000 0.517 14 G N 1.017 109.816 108.800 -0.002 0.000 2.234 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.153 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.153 14 G C 0.672 175.571 174.900 -0.002 0.000 1.013 14 G CA 0.054 45.153 45.100 -0.003 0.000 0.712 14 G HN 0.360 nan 8.290 nan 0.000 0.491 15 K N 0.739 121.135 120.400 -0.006 0.000 2.044 15 K HA -0.095 4.225 4.320 0.000 0.000 0.210 15 K C 2.482 179.085 176.600 0.005 0.000 1.049 15 K CA 1.944 58.228 56.287 -0.005 0.000 0.927 15 K CB -0.195 32.298 32.500 -0.011 0.000 0.713 15 K HN 0.345 nan 8.250 nan 0.000 0.443 16 S N 0.022 115.728 115.700 0.008 0.000 2.406 16 S HA -0.042 4.428 4.470 0.000 0.000 0.224 16 S C 1.994 176.601 174.600 0.010 0.000 1.030 16 S CA 1.035 59.242 58.200 0.011 0.000 0.958 16 S CB -0.033 63.175 63.200 0.013 0.000 0.811 16 S HN 0.287 nan 8.310 nan 0.000 0.489 17 T N 3.596 118.156 114.554 0.009 0.000 2.590 17 T HA 0.012 4.362 4.350 0.000 0.000 0.257 17 T C 1.807 176.513 174.700 0.010 0.000 1.080 17 T CA 1.035 63.141 62.100 0.009 0.000 1.180 17 T CB -0.449 68.422 68.868 0.006 0.000 0.865 17 T HN 0.142 nan 8.240 nan 0.000 0.403 18 I N 1.882 122.458 120.570 0.009 0.000 2.191 18 I HA -0.275 3.895 4.170 0.000 0.000 0.248 18 I C 2.711 178.840 176.117 0.020 0.000 1.061 18 I CA 1.892 63.200 61.300 0.014 0.000 1.329 18 I CB -2.051 35.956 38.000 0.012 0.000 1.024 18 I HN 0.399 nan 8.210 nan 0.000 0.423 19 G N 1.112 109.923 108.800 0.019 0.000 2.459 19 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 19 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 19 G C 1.778 176.695 174.900 0.027 0.000 1.183 19 G CA 1.078 46.193 45.100 0.026 0.000 0.776 19 G HN 0.437 nan 8.290 nan 0.000 0.552 20 R N 0.385 120.897 120.500 0.020 0.000 2.081 20 R HA 0.008 4.349 4.340 0.000 0.000 0.235 20 R C 2.617 178.930 176.300 0.022 0.000 1.131 20 R CA 1.314 57.427 56.100 0.021 0.000 0.960 20 R CB -0.392 29.917 30.300 0.015 0.000 0.856 20 R HN 0.284 nan 8.270 nan 0.000 0.436 21 R N 0.646 121.158 120.500 0.020 0.000 2.153 21 R HA 0.005 4.345 4.340 0.000 0.000 0.218 21 R C 2.175 178.488 176.300 0.022 0.000 1.072 21 R CA 0.713 56.825 56.100 0.018 0.000 0.990 21 R CB -0.482 29.828 30.300 0.016 0.000 0.889 21 R HN 0.199 nan 8.270 nan 0.000 0.452 22 L N 1.226 122.465 121.223 0.025 0.000 2.095 22 L HA 0.084 4.424 4.340 0.000 0.000 0.204 22 L C 2.366 179.255 176.870 0.031 0.000 1.080 22 L CA 1.546 56.403 54.840 0.028 0.000 0.759 22 L CB -0.441 41.637 42.059 0.032 0.000 0.914 22 L HN 0.122 nan 8.230 nan 0.000 0.439 23 A N -0.340 122.503 122.820 0.037 0.000 1.902 23 A HA -0.218 4.102 4.320 0.000 0.000 0.217 23 A C 2.280 179.883 177.584 0.032 0.000 1.181 23 A CA 1.873 53.935 52.037 0.042 0.000 0.623 23 A CB -0.499 18.537 19.000 0.060 0.000 0.818 23 A HN 0.488 nan 8.150 nan 0.000 0.443 24 K N -0.159 120.257 120.400 0.027 0.000 2.063 24 K HA -0.122 4.199 4.320 0.000 0.000 0.208 24 K C 2.195 178.806 176.600 0.018 0.000 1.048 24 K CA 1.249 57.549 56.287 0.021 0.000 0.928 24 K CB -0.350 32.161 32.500 0.018 0.000 0.713 24 K HN 0.451 nan 8.250 nan 0.000 0.442 25 A N 0.774 123.605 122.820 0.018 0.000 2.015 25 A HA -0.069 4.251 4.320 0.000 0.000 0.219 25 A C 1.888 179.479 177.584 0.013 0.000 1.163 25 A CA 1.164 53.209 52.037 0.015 0.000 0.646 25 A CB -0.215 18.794 19.000 0.015 0.000 0.806 25 A HN 0.197 nan 8.150 nan 0.000 0.448 26 L N -1.568 119.664 121.223 0.015 0.000 2.640 26 L HA 0.253 4.593 4.340 0.000 0.000 0.230 26 L C 1.393 178.270 176.870 0.010 0.000 1.123 26 L CA 0.429 55.275 54.840 0.011 0.000 0.900 26 L CB 0.222 42.288 42.059 0.013 0.000 1.146 26 L HN 0.528 nan 8.230 nan 0.000 0.484 27 G N 1.390 110.198 108.800 0.014 0.000 2.273 27 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 27 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 27 G C 0.009 174.918 174.900 0.015 0.000 1.047 27 G CA 0.473 45.581 45.100 0.013 0.000 0.869 27 G HN 0.281 nan 8.290 nan 0.000 0.502 28 V N -3.401 116.526 119.914 0.022 0.000 3.156 28 V HA 1.016 5.136 4.120 0.000 0.000 0.311 28 V C 1.065 177.195 176.094 0.060 0.000 1.208 28 V CA -0.596 61.719 62.300 0.025 0.000 1.063 28 V CB 1.182 33.007 31.823 0.003 0.000 1.098 28 V HN 1.333 nan 8.190 nan 0.000 0.452 29 G N 0.063 108.924 108.800 0.101 0.000 2.544 29 G HA2 0.456 4.416 3.960 0.000 0.000 0.242 29 G HA3 0.456 4.416 3.960 0.000 0.000 0.242 29 G C -0.834 174.199 174.900 0.222 0.000 1.247 29 G CA -0.167 45.041 45.100 0.181 0.000 0.840 29 G HN 0.848 nan 8.290 nan 0.000 0.578 30 L N 1.122 122.410 121.223 0.109 0.000 2.325 30 L HA 0.638 4.978 4.340 0.000 0.000 0.279 30 L C -0.327 176.462 176.870 -0.134 0.000 1.054 30 L CA -0.738 54.126 54.840 0.041 0.000 0.804 30 L CB 1.542 43.611 42.059 0.017 0.000 1.200 30 L HN 0.409 nan 8.230 nan 0.000 0.436 31 L N 4.888 125.943 121.223 -0.280 0.000 2.454 31 L HA 0.388 4.728 4.340 0.000 0.000 0.258 31 L C -0.904 175.868 176.870 -0.163 0.000 1.025 31 L CA -0.382 54.244 54.840 -0.357 0.000 0.901 31 L CB 0.855 42.432 42.059 -0.804 0.000 1.210 31 L HN 0.596 nan 8.230 nan 0.000 0.457 32 D N 2.479 122.830 120.400 -0.082 0.000 2.339 32 D HA 0.028 4.668 4.640 0.000 0.000 0.256 32 D C 1.258 177.544 176.300 -0.024 0.000 1.214 32 D CA 0.175 54.155 54.000 -0.033 0.000 0.877 32 D CB 1.785 42.578 40.800 -0.011 0.000 1.111 32 D HN 0.702 nan 8.370 nan 0.000 0.478 33 T N 0.844 115.393 114.554 -0.009 0.000 2.857 33 T HA -0.156 4.195 4.350 0.000 0.000 0.266 33 T C 1.286 176.008 174.700 0.036 0.000 1.048 33 T CA 0.608 62.704 62.100 -0.006 0.000 1.139 33 T CB 0.070 68.934 68.868 -0.008 0.000 0.874 33 T HN 0.232 nan 8.240 nan 0.000 0.455 34 D N 1.332 121.777 120.400 0.076 0.000 2.149 34 D HA -0.090 4.550 4.640 0.000 0.000 0.194 34 D C 2.192 178.547 176.300 0.091 0.000 1.001 34 D CA 1.008 55.084 54.000 0.126 0.000 0.849 34 D CB -0.434 40.434 40.800 0.113 0.000 0.939 34 D HN 0.359 nan 8.370 nan 0.000 0.449 35 V N 0.669 120.611 119.914 0.046 0.000 2.488 35 V HA -0.092 4.028 4.120 0.000 0.000 0.246 35 V C 2.414 178.517 176.094 0.016 0.000 1.046 35 V CA 1.445 63.762 62.300 0.029 0.000 1.053 35 V CB -0.635 31.194 31.823 0.010 0.000 0.679 35 V HN 0.170 nan 8.190 nan 0.000 0.458 36 A N 0.369 123.188 122.820 -0.002 0.000 1.969 36 A HA -0.087 4.233 4.320 0.000 0.000 0.218 36 A C 2.152 179.730 177.584 -0.009 0.000 1.169 36 A CA 1.448 53.473 52.037 -0.020 0.000 0.635 36 A CB -0.454 18.521 19.000 -0.042 0.000 0.810 36 A HN 0.506 nan 8.150 nan 0.000 0.445 37 I N -0.295 120.278 120.570 0.004 0.000 2.226 37 I HA -0.257 3.913 4.170 0.000 0.000 0.245 37 I C 2.321 178.462 176.117 0.040 0.000 1.100 37 I CA 1.536 62.843 61.300 0.011 0.000 1.374 37 I CB -0.898 37.125 38.000 0.037 0.000 1.057 37 I HN 0.424 nan 8.210 nan 0.000 0.413 38 E N 0.896 121.134 120.200 0.062 0.000 2.130 38 E HA -0.276 4.074 4.350 0.000 0.000 0.196 38 E C 2.230 178.849 176.600 0.032 0.000 0.998 38 E CA 1.431 57.866 56.400 0.057 0.000 0.806 38 E CB -0.143 29.591 29.700 0.058 0.000 0.738 38 E HN 0.648 nan 8.360 nan 0.000 0.459 39 Q N -0.028 119.783 119.800 0.019 0.000 2.123 39 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 39 Q C 2.239 178.241 176.000 0.003 0.000 0.958 39 Q CA 0.872 56.680 55.803 0.008 0.000 0.841 39 Q CB -0.109 28.630 28.738 0.001 0.000 0.915 39 Q HN 0.009 nan 8.270 nan 0.000 0.455 40 R N 1.221 121.719 120.500 -0.003 0.000 2.073 40 R HA -0.124 4.216 4.340 0.000 0.000 0.234 40 R C 2.130 178.426 176.300 -0.006 0.000 1.134 40 R CA 2.345 58.439 56.100 -0.011 0.000 0.952 40 R CB -0.767 29.519 30.300 -0.024 0.000 0.850 40 R HN 0.323 nan 8.270 nan 0.000 0.433 41 T N -3.774 110.780 114.554 0.001 0.000 3.081 41 T HA 0.229 4.580 4.350 0.000 0.000 0.255 41 T C 1.565 176.272 174.700 0.011 0.000 1.113 41 T CA 0.496 62.599 62.100 0.005 0.000 1.082 41 T CB 0.017 68.894 68.868 0.015 0.000 0.939 41 T HN 0.504 nan 8.240 nan 0.000 0.506 42 G N 2.531 111.340 108.800 0.014 0.000 2.220 42 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 42 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 42 G C 0.256 175.170 174.900 0.022 0.000 0.977 42 G CA 0.476 45.586 45.100 0.015 0.000 0.634 42 G HN 0.988 nan 8.290 nan 0.000 0.539 43 R N -0.068 120.449 120.500 0.030 0.000 2.856 43 R HA 0.792 5.132 4.340 0.000 0.000 0.258 43 R C 0.628 176.963 176.300 0.057 0.000 1.066 43 R CA -0.019 56.104 56.100 0.039 0.000 1.045 43 R CB 1.149 31.471 30.300 0.038 0.000 1.178 43 R HN 0.583 nan 8.270 nan 0.000 0.499 44 S N 0.267 116.003 115.700 0.060 0.000 2.652 44 S HA 0.218 4.688 4.470 0.000 0.000 0.267 44 S C 1.305 175.972 174.600 0.111 0.000 1.201 44 S CA -0.911 57.333 58.200 0.073 0.000 0.996 44 S CB 0.496 63.727 63.200 0.052 0.000 1.054 44 S HN 0.578 nan 8.310 nan 0.000 0.561 45 I N 0.887 121.527 120.570 0.117 0.000 2.260 45 I HA 0.011 4.181 4.170 0.000 0.000 0.237 45 I C 3.099 179.309 176.117 0.156 0.000 1.075 45 I CA 1.447 62.846 61.300 0.164 0.000 1.376 45 I CB -2.268 35.809 38.000 0.128 0.000 1.107 45 I HN 0.873 nan 8.210 nan 0.000 0.420 46 A N 0.644 123.499 122.820 0.058 0.000 1.997 46 A HA -0.365 3.955 4.320 0.000 0.000 0.226 46 A C 2.105 179.746 177.584 0.094 0.000 1.327 46 A CA 2.850 54.913 52.037 0.042 0.000 0.693 46 A CB -0.956 18.052 19.000 0.013 0.000 0.832 46 A HN 0.550 nan 8.150 nan 0.000 0.497 47 D N -1.300 119.156 120.400 0.094 0.000 2.262 47 D HA 0.070 4.710 4.640 0.000 0.000 0.212 47 D C 1.973 178.321 176.300 0.081 0.000 0.964 47 D CA 0.808 54.853 54.000 0.074 0.000 0.875 47 D CB -0.059 40.778 40.800 0.061 0.000 0.996 47 D HN 0.509 nan 8.370 nan 0.000 0.497 48 I N 0.285 120.916 120.570 0.102 0.000 2.127 48 I HA -0.296 3.874 4.170 0.000 0.000 0.241 48 I C 2.247 178.366 176.117 0.004 0.000 1.075 48 I CA 1.050 62.391 61.300 0.068 0.000 1.334 48 I CB -0.427 37.656 38.000 0.137 0.000 1.040 48 I HN -0.072 nan 8.210 nan 0.000 0.405 49 F N 0.892 120.809 119.950 -0.054 0.000 2.126 49 F HA -0.278 4.249 4.527 0.000 0.000 0.299 49 F C 2.602 178.380 175.800 -0.037 0.000 1.096 49 F CA 1.556 59.506 58.000 -0.084 0.000 1.255 49 F CB -0.625 38.270 39.000 -0.175 0.000 0.997 49 F HN 0.031 nan 8.300 nan 0.000 0.479 50 A N -0.732 122.180 122.820 0.153 0.000 1.902 50 A HA -0.169 4.151 4.320 0.000 0.000 0.217 50 A C 2.180 179.795 177.584 0.052 0.000 1.181 50 A CA 2.389 54.479 52.037 0.089 0.000 0.623 50 A CB -1.112 17.926 19.000 0.064 0.000 0.818 50 A HN 0.368 nan 8.150 nan 0.000 0.443 51 T N -0.927 113.649 114.554 0.037 0.000 3.021 51 T HA 0.033 4.383 4.350 0.000 0.000 0.245 51 T C 0.942 175.645 174.700 0.005 0.000 1.028 51 T CA 1.169 63.281 62.100 0.020 0.000 1.139 51 T CB -0.113 68.766 68.868 0.018 0.000 0.884 51 T HN 0.427 nan 8.240 nan 0.000 0.457 52 D N 0.276 120.669 120.400 -0.011 0.000 2.423 52 D HA 0.383 5.023 4.640 0.000 0.000 0.208 52 D C 1.080 177.354 176.300 -0.043 0.000 1.068 52 D CA 0.630 54.613 54.000 -0.028 0.000 0.860 52 D CB 0.322 41.099 40.800 -0.039 0.000 0.992 52 D HN 0.493 nan 8.370 nan 0.000 0.504 53 G N 1.377 110.145 108.800 -0.054 0.000 2.712 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.686 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.686 53 G C 0.553 175.355 174.900 -0.163 0.000 1.321 53 G CA -0.009 45.064 45.100 -0.046 0.000 0.813 53 G HN 0.098 nan 8.290 nan 0.000 0.599 54 E N 0.283 120.440 120.200 -0.072 0.000 2.033 54 E HA -0.270 4.080 4.350 0.000 0.000 0.199 54 E C 2.249 178.819 176.600 -0.049 0.000 1.011 54 E CA 1.927 58.273 56.400 -0.090 0.000 0.815 54 E CB -0.142 29.693 29.700 0.225 0.000 0.755 54 E HN 0.658 nan 8.360 nan 0.000 0.451 55 Q N 0.212 120.012 119.800 -0.001 0.000 2.536 55 Q HA -0.096 4.244 4.340 0.000 0.000 0.207 55 Q C 0.501 176.484 176.000 -0.028 0.000 0.940 55 Q CA 0.797 56.600 55.803 0.001 0.000 1.020 55 Q CB 0.487 29.229 28.738 0.006 0.000 1.019 55 Q HN 0.357 nan 8.270 nan 0.000 0.554 56 E N -1.250 118.918 120.200 -0.053 0.000 2.330 56 E HA 0.020 4.370 4.350 0.000 0.000 0.204 56 E C 0.551 177.088 176.600 -0.105 0.000 1.024 56 E CA 0.033 56.389 56.400 -0.072 0.000 1.545 56 E CB -0.653 29.007 29.700 -0.067 0.000 3.224 56 E HN 0.282 nan 8.360 nan 0.000 1.075 57 F N 2.804 122.557 119.950 -0.329 0.000 2.365 57 F HA -0.003 4.524 4.527 0.000 0.000 0.300 57 F C 1.935 177.606 175.800 -0.214 0.000 1.090 57 F CA 1.167 58.941 58.000 -0.377 0.000 1.408 57 F CB 0.241 38.719 39.000 -0.870 0.000 1.060 57 F HN -0.128 nan 8.300 nan 0.000 0.534 58 R N 0.351 120.806 120.500 -0.076 0.000 2.096 58 R HA -0.134 4.206 4.340 0.000 0.000 0.235 58 R C 2.388 178.589 176.300 -0.166 0.000 1.127 58 R CA 1.309 57.362 56.100 -0.077 0.000 0.968 58 R CB -0.661 29.654 30.300 0.024 0.000 0.861 58 R HN 0.354 nan 8.270 nan 0.000 0.440 59 R N 0.409 120.816 120.500 -0.154 0.000 2.075 59 R HA 0.070 4.410 4.340 0.000 0.000 0.226 59 R C 2.410 178.614 176.300 -0.160 0.000 1.114 59 R CA 0.657 56.684 56.100 -0.122 0.000 0.972 59 R CB -0.093 30.153 30.300 -0.089 0.000 0.869 59 R HN 0.126 nan 8.270 nan 0.000 0.437 60 I N 0.624 121.059 120.570 -0.225 0.000 2.127 60 I HA -0.308 3.862 4.170 0.000 0.000 0.241 60 I C 2.457 178.389 176.117 -0.309 0.000 1.075 60 I CA 1.578 62.723 61.300 -0.259 0.000 1.334 60 I CB -0.354 37.473 38.000 -0.289 0.000 1.040 60 I HN 0.324 nan 8.210 nan 0.000 0.405 61 E N 0.866 120.780 120.200 -0.477 0.000 2.077 61 E HA -0.297 4.053 4.350 0.000 0.000 0.193 61 E C 2.129 178.606 176.600 -0.204 0.000 0.989 61 E CA 1.452 57.599 56.400 -0.422 0.000 0.800 61 E CB -0.003 29.418 29.700 -0.464 0.000 0.746 61 E HN 0.428 nan 8.360 nan 0.000 0.452 62 E N 0.189 120.295 120.200 -0.157 0.000 2.106 62 E HA -0.230 4.120 4.350 0.000 0.000 0.192 62 E C 1.590 178.142 176.600 -0.079 0.000 0.984 62 E CA 1.440 57.787 56.400 -0.090 0.000 0.806 62 E CB -0.030 29.628 29.700 -0.070 0.000 0.750 62 E HN 0.229 nan 8.360 nan 0.000 0.458 63 D N -0.659 119.685 120.400 -0.094 0.000 2.092 63 D HA -0.166 4.474 4.640 0.000 0.000 0.193 63 D C 1.930 178.190 176.300 -0.067 0.000 0.994 63 D CA 1.638 55.594 54.000 -0.074 0.000 0.828 63 D CB 0.082 40.833 40.800 -0.082 0.000 0.963 63 D HN 0.052 nan 8.370 nan 0.000 0.450 64 V N -0.206 119.657 119.914 -0.086 0.000 2.343 64 V HA -0.225 3.895 4.120 0.000 0.000 0.247 64 V C 2.488 178.549 176.094 -0.055 0.000 1.051 64 V CA 1.251 63.510 62.300 -0.069 0.000 1.036 64 V CB -0.351 31.423 31.823 -0.082 0.000 0.654 64 V HN 0.162 nan 8.190 nan 0.000 0.451 65 V N 0.305 120.182 119.914 -0.061 0.000 2.255 65 V HA -0.276 3.844 4.120 0.000 0.000 0.247 65 V C 2.694 178.767 176.094 -0.035 0.000 1.051 65 V CA 2.036 64.308 62.300 -0.048 0.000 1.018 65 V CB -0.949 30.846 31.823 -0.047 0.000 0.641 65 V HN 0.467 nan 8.190 nan 0.000 0.445 66 R N 0.829 121.313 120.500 -0.027 0.000 2.103 66 R HA -0.182 4.158 4.340 0.000 0.000 0.242 66 R C 2.393 178.694 176.300 0.003 0.000 1.142 66 R CA 1.764 57.859 56.100 -0.008 0.000 0.960 66 R CB -1.530 28.766 30.300 -0.008 0.000 0.858 66 R HN 0.563 nan 8.270 nan 0.000 0.439 67 A N 1.172 123.988 122.820 -0.006 0.000 1.940 67 A HA -0.061 4.259 4.320 0.000 0.000 0.219 67 A C 2.405 180.003 177.584 0.023 0.000 1.176 67 A CA 2.034 54.073 52.037 0.004 0.000 0.631 67 A CB -0.471 18.524 19.000 -0.008 0.000 0.814 67 A HN 0.398 nan 8.150 nan 0.000 0.446 68 A N -0.430 122.399 122.820 0.014 0.000 1.887 68 A HA 0.190 4.511 4.320 0.000 0.000 0.212 68 A C 2.000 179.631 177.584 0.077 0.000 1.198 68 A CA 0.962 53.026 52.037 0.046 0.000 0.628 68 A CB -0.612 18.388 19.000 -0.000 0.000 0.847 68 A HN 0.423 nan 8.150 nan 0.000 0.449 69 L N -0.379 120.852 121.223 0.013 0.000 2.270 69 L HA -0.255 4.085 4.340 0.000 0.000 0.217 69 L C 2.772 179.728 176.870 0.144 0.000 1.107 69 L CA 1.038 55.894 54.840 0.026 0.000 0.772 69 L CB -0.606 41.414 42.059 -0.064 0.000 0.902 69 L HN 0.479 nan 8.230 nan 0.000 0.439 70 A N -0.288 122.588 122.820 0.094 0.000 1.864 70 A HA -0.080 4.240 4.320 0.000 0.000 0.213 70 A C 1.834 179.464 177.584 0.077 0.000 1.266 70 A CA 1.034 53.120 52.037 0.081 0.000 0.612 70 A CB -0.306 18.725 19.000 0.053 0.000 0.940 70 A HN 0.268 nan 8.150 nan 0.000 0.463 71 D N -1.082 119.366 120.400 0.080 0.000 2.349 71 D HA 0.092 4.732 4.640 0.000 0.000 0.224 71 D C -0.049 176.317 176.300 0.110 0.000 1.029 71 D CA 0.619 54.666 54.000 0.078 0.000 0.879 71 D CB 0.024 40.864 40.800 0.066 0.000 0.906 71 D HN 0.588 nan 8.370 nan 0.000 0.528 72 H N -0.087 118.998 119.070 0.025 0.000 2.637 72 H HA 0.264 4.820 4.556 0.000 0.000 0.363 72 H C -0.569 174.779 175.328 0.034 0.000 1.131 72 H CA -0.515 55.545 56.048 0.021 0.000 1.183 72 H CB 1.529 31.297 29.762 0.010 0.000 1.637 72 H HN -0.331 nan 8.280 nan 0.000 0.531 73 D N 2.580 122.563 120.400 -0.694 0.000 2.538 73 D HA 0.159 4.799 4.640 0.000 0.000 0.241 73 D C 0.907 176.972 176.300 -0.392 0.000 1.297 73 D CA 0.217 54.010 54.000 -0.345 0.000 0.804 73 D CB 1.172 41.871 40.800 -0.169 0.000 1.122 73 D HN 0.678 nan 8.370 nan 0.000 0.519 74 G N 0.377 108.661 108.800 -0.859 0.000 2.630 74 G HA2 0.411 4.371 3.960 0.000 0.000 0.223 74 G HA3 0.411 4.371 3.960 0.000 0.000 0.223 74 G C -0.166 174.730 174.900 -0.006 0.000 1.434 74 G CA -0.203 44.689 45.100 -0.346 0.000 1.057 74 G HN -0.027 nan 8.290 nan 0.000 0.570 75 V N 0.383 120.413 119.914 0.194 0.000 2.432 75 V HA 0.396 4.516 4.120 0.000 0.000 0.275 75 V C -0.421 175.804 176.094 0.219 0.000 1.043 75 V CA -0.351 62.040 62.300 0.152 0.000 0.925 75 V CB 1.124 33.003 31.823 0.094 0.000 0.985 75 V HN 0.480 nan 8.190 nan 0.000 0.466 76 L N 5.329 126.642 121.223 0.150 0.000 2.305 76 L HA 0.556 4.896 4.340 0.000 0.000 0.284 76 L C 0.169 177.060 176.870 0.035 0.000 1.013 76 L CA 0.596 55.492 54.840 0.093 0.000 0.819 76 L CB 1.914 44.027 42.059 0.089 0.000 1.227 76 L HN 0.584 nan 8.230 nan 0.000 0.417 77 S N 5.647 121.353 115.700 0.011 0.000 2.420 77 S HA 0.482 4.952 4.470 0.000 0.000 0.313 77 S C -0.594 174.011 174.600 0.008 0.000 1.079 77 S CA -0.395 57.810 58.200 0.010 0.000 1.104 77 S CB 0.675 63.880 63.200 0.008 0.000 0.969 77 S HN 0.552 nan 8.310 nan 0.000 0.471 78 L N 4.445 125.675 121.223 0.011 0.000 2.292 78 L HA 0.627 4.967 4.340 0.000 0.000 0.284 78 L C 0.820 177.724 176.870 0.056 0.000 1.065 78 L CA 0.042 54.897 54.840 0.024 0.000 0.806 78 L CB 0.436 42.508 42.059 0.022 0.000 1.175 78 L HN 0.672 nan 8.230 nan 0.000 0.431 79 G N 3.461 112.307 108.800 0.076 0.000 2.238 79 G HA2 0.089 4.049 3.960 0.000 0.000 0.234 79 G HA3 0.089 4.049 3.960 0.000 0.000 0.234 79 G C 0.926 175.914 174.900 0.148 0.000 1.181 79 G CA 0.196 45.374 45.100 0.130 0.000 0.871 79 G HN 1.129 nan 8.290 nan 0.000 0.490 80 G N 1.166 110.055 108.800 0.149 0.000 2.559 80 G HA2 0.247 4.208 3.960 0.000 0.000 0.216 80 G HA3 0.247 4.208 3.960 0.000 0.000 0.216 80 G C 1.056 176.083 174.900 0.212 0.000 1.126 80 G CA 0.929 46.137 45.100 0.180 0.000 0.778 80 G HN 1.213 nan 8.290 nan 0.000 0.543 81 G N -0.740 108.163 108.800 0.172 0.000 4.379 81 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 81 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 81 G C 0.977 175.952 174.900 0.125 0.000 1.065 81 G CA 0.937 46.109 45.100 0.120 0.000 0.833 81 G HN 0.366 nan 8.290 nan 0.000 0.512 82 A N 0.484 123.378 122.820 0.123 0.000 1.898 82 A HA 0.124 4.444 4.320 0.000 0.000 0.214 82 A C 2.555 180.161 177.584 0.036 0.000 1.183 82 A CA 1.758 53.840 52.037 0.075 0.000 0.622 82 A CB -0.616 18.420 19.000 0.060 0.000 0.824 82 A HN 0.995 nan 8.150 nan 0.000 0.444 83 V N -0.693 119.245 119.914 0.040 0.000 2.944 83 V HA -0.222 3.898 4.120 0.000 0.000 0.265 83 V C 2.137 178.196 176.094 -0.059 0.000 1.125 83 V CA 2.452 64.740 62.300 -0.020 0.000 1.145 83 V CB -2.375 29.401 31.823 -0.078 0.000 0.725 83 V HN 0.691 nan 8.190 nan 0.000 0.510 84 T N -2.674 111.854 114.554 -0.043 0.000 3.072 84 T HA 0.049 4.399 4.350 0.000 0.000 0.266 84 T C 0.993 175.681 174.700 -0.019 0.000 1.127 84 T CA 0.903 62.979 62.100 -0.040 0.000 1.107 84 T CB -0.447 68.410 68.868 -0.019 0.000 0.910 84 T HN 0.508 nan 8.240 nan 0.000 0.513 85 S N 3.377 119.070 115.700 -0.011 0.000 2.434 85 S HA 0.340 4.810 4.470 0.000 0.000 0.318 85 S C -1.547 173.045 174.600 -0.014 0.000 1.062 85 S CA -1.346 56.848 58.200 -0.011 0.000 1.116 85 S CB 1.532 64.725 63.200 -0.010 0.000 0.977 85 S HN 0.191 nan 8.310 nan 0.000 0.480 86 P HA -0.269 nan 4.420 nan 0.000 0.219 86 P C 1.773 179.068 177.300 -0.009 0.000 1.159 86 P CA 1.892 64.983 63.100 -0.014 0.000 0.944 86 P CB -0.293 31.400 31.700 -0.012 0.000 0.792 87 G N -0.441 108.354 108.800 -0.009 0.000 2.728 87 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 87 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 87 G C 1.686 176.583 174.900 -0.004 0.000 1.123 87 G CA 1.966 47.062 45.100 -0.007 0.000 0.755 87 G HN 0.283 nan 8.290 nan 0.000 0.622 88 V N 0.297 120.207 119.914 -0.008 0.000 2.270 88 V HA -0.125 3.995 4.120 0.000 0.000 0.245 88 V C 2.827 178.923 176.094 0.004 0.000 1.043 88 V CA 2.108 64.405 62.300 -0.005 0.000 1.014 88 V CB -0.581 31.238 31.823 -0.007 0.000 0.645 88 V HN 0.323 nan 8.190 nan 0.000 0.447 89 R N 0.006 120.506 120.500 0.000 0.000 2.117 89 R HA -0.198 4.143 4.340 0.000 0.000 0.243 89 R C 2.328 178.640 176.300 0.019 0.000 1.143 89 R CA 1.629 57.732 56.100 0.005 0.000 0.968 89 R CB -0.488 29.807 30.300 -0.009 0.000 0.863 89 R HN 0.580 nan 8.270 nan 0.000 0.444 90 A N 0.712 123.542 122.820 0.016 0.000 1.874 90 A HA 0.050 4.370 4.320 0.000 0.000 0.214 90 A C 2.233 179.842 177.584 0.041 0.000 1.189 90 A CA 1.110 53.161 52.037 0.023 0.000 0.615 90 A CB -0.484 18.524 19.000 0.013 0.000 0.830 90 A HN 0.352 nan 8.150 nan 0.000 0.443 91 A N -0.781 122.063 122.820 0.039 0.000 2.234 91 A HA 0.064 4.384 4.320 0.000 0.000 0.216 91 A C 1.838 179.489 177.584 0.112 0.000 1.167 91 A CA 1.120 53.198 52.037 0.067 0.000 0.698 91 A CB -0.544 18.483 19.000 0.046 0.000 0.779 91 A HN 0.449 nan 8.150 nan 0.000 0.475 92 L N -0.775 120.499 121.223 0.086 0.000 2.558 92 L HA 0.169 4.509 4.340 0.000 0.000 0.225 92 L C 1.502 178.491 176.870 0.199 0.000 1.128 92 L CA 0.084 54.998 54.840 0.124 0.000 0.868 92 L CB -0.129 41.959 42.059 0.049 0.000 1.006 92 L HN 0.357 nan 8.230 nan 0.000 0.454 93 A N 0.302 123.200 122.820 0.130 0.000 2.550 93 A HA 0.310 4.630 4.320 0.000 0.000 0.263 93 A C 1.433 179.047 177.584 0.049 0.000 1.065 93 A CA 0.948 53.033 52.037 0.080 0.000 0.786 93 A CB -0.800 18.227 19.000 0.044 0.000 0.985 93 A HN 0.623 nan 8.150 nan 0.000 0.518 94 G N 1.747 110.568 108.800 0.034 0.000 2.238 94 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 94 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 94 G C 0.289 175.152 174.900 -0.062 0.000 0.996 94 G CA 0.203 45.280 45.100 -0.039 0.000 0.632 94 G HN 0.948 nan 8.290 nan 0.000 0.503 95 H N 1.868 120.948 119.070 0.017 0.000 2.629 95 H HA 0.400 4.956 4.556 0.000 0.000 0.357 95 H C 0.480 175.822 175.328 0.024 0.000 1.121 95 H CA 1.183 57.243 56.048 0.020 0.000 1.406 95 H CB 0.937 30.713 29.762 0.024 0.000 1.456 95 H HN 0.290 nan 8.280 nan 0.000 0.579 96 T N 1.391 116.047 114.554 0.170 0.000 2.738 96 T HA 0.269 4.619 4.350 0.000 0.000 0.294 96 T C 0.326 175.091 174.700 0.108 0.000 0.914 96 T CA -0.752 61.410 62.100 0.103 0.000 1.052 96 T CB -0.254 68.658 68.868 0.073 0.000 0.897 96 T HN 0.140 nan 8.240 nan 0.000 0.522 97 V N 4.666 124.639 119.914 0.099 0.000 2.334 97 V HA 0.287 4.407 4.120 0.000 0.000 0.281 97 V C 0.035 176.181 176.094 0.085 0.000 1.016 97 V CA -0.857 61.492 62.300 0.082 0.000 0.832 97 V CB 1.572 33.443 31.823 0.079 0.000 0.999 97 V HN 0.800 nan 8.190 nan 0.000 0.439 98 V N 5.886 125.847 119.914 0.079 0.000 2.348 98 V HA 0.242 4.362 4.120 0.000 0.000 0.270 98 V C -0.314 175.851 176.094 0.120 0.000 1.037 98 V CA -0.727 61.630 62.300 0.095 0.000 0.872 98 V CB 0.866 32.733 31.823 0.073 0.000 1.002 98 V HN 0.720 nan 8.190 nan 0.000 0.464 99 Y N 6.390 126.678 120.300 -0.020 0.000 2.531 99 Y HA 0.371 4.921 4.550 0.000 0.000 0.347 99 Y C 0.090 175.943 175.900 -0.079 0.000 1.024 99 Y CA -1.450 56.607 58.100 -0.072 0.000 1.306 99 Y CB 0.436 38.883 38.460 -0.022 0.000 1.149 99 Y HN 0.512 nan 8.280 nan 0.000 0.527 100 L N 7.210 128.455 121.223 0.036 0.000 2.433 100 L HA 0.155 4.495 4.340 0.000 0.000 0.275 100 L C 0.209 176.925 176.870 -0.257 0.000 1.128 100 L CA 0.172 54.947 54.840 -0.107 0.000 0.875 100 L CB 0.237 42.262 42.059 -0.057 0.000 1.171 100 L HN 0.533 nan 8.230 nan 0.000 0.463 101 E N 3.941 123.932 120.200 -0.347 0.000 2.216 101 E HA 0.602 4.952 4.350 0.000 0.000 0.279 101 E C -0.899 175.610 176.600 -0.151 0.000 0.997 101 E CA -0.697 55.499 56.400 -0.339 0.000 0.817 101 E CB 2.558 32.022 29.700 -0.393 0.000 1.096 101 E HN 0.274 nan 8.360 nan 0.000 0.393 102 I N 1.236 121.763 120.570 -0.070 0.000 2.692 102 I HA 0.125 4.295 4.170 0.000 0.000 0.293 102 I C -0.784 175.347 176.117 0.023 0.000 1.200 102 I CA -0.379 60.914 61.300 -0.012 0.000 1.036 102 I CB 2.122 40.140 38.000 0.030 0.000 1.258 102 I HN 0.445 nan 8.210 nan 0.000 0.421 103 S N 5.220 120.919 115.700 -0.002 0.000 2.561 103 S HA 0.143 4.613 4.470 0.000 0.000 0.294 103 S C 1.527 176.127 174.600 -0.001 0.000 1.294 103 S CA 0.301 58.499 58.200 -0.004 0.000 1.055 103 S CB 0.658 63.836 63.200 -0.036 0.000 0.819 103 S HN 0.839 nan 8.310 nan 0.000 0.503 104 A N 2.577 125.399 122.820 0.003 0.000 1.978 104 A HA -0.045 4.275 4.320 0.000 0.000 0.220 104 A C 2.209 179.634 177.584 -0.265 0.000 1.170 104 A CA 1.734 53.694 52.037 -0.127 0.000 0.636 104 A CB -0.939 18.031 19.000 -0.050 0.000 0.810 104 A HN 0.996 nan 8.150 nan 0.000 0.448 105 A N -1.181 121.553 122.820 -0.143 0.000 2.072 105 A HA 0.112 4.432 4.320 0.000 0.000 0.216 105 A C 1.897 179.390 177.584 -0.151 0.000 1.156 105 A CA 1.675 53.620 52.037 -0.153 0.000 0.701 105 A CB -0.167 18.776 19.000 -0.094 0.000 0.816 105 A HN 0.460 nan 8.150 nan 0.000 0.458 106 E N -0.091 120.036 120.200 -0.121 0.000 2.166 106 E HA 0.111 4.461 4.350 0.000 0.000 0.192 106 E C 1.954 178.501 176.600 -0.088 0.000 0.967 106 E CA 1.038 57.387 56.400 -0.085 0.000 0.840 106 E CB -0.631 29.038 29.700 -0.053 0.000 0.795 106 E HN 0.321 nan 8.360 nan 0.000 0.470 107 G N 0.749 109.487 108.800 -0.104 0.000 2.480 107 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 107 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 107 G C 1.706 176.478 174.900 -0.212 0.000 1.200 107 G CA 1.365 46.448 45.100 -0.028 0.000 0.782 107 G HN 0.226 nan 8.290 nan 0.000 0.554 108 V N 1.120 120.670 119.914 -0.606 0.000 2.250 108 V HA -0.338 3.782 4.120 0.000 0.000 0.253 108 V C 3.021 179.033 176.094 -0.137 0.000 1.065 108 V CA 2.589 64.673 62.300 -0.359 0.000 1.039 108 V CB -0.564 31.048 31.823 -0.352 0.000 0.647 108 V HN 0.396 nan 8.190 nan 0.000 0.446 109 R N -0.492 119.938 120.500 -0.117 0.000 2.096 109 R HA -0.188 4.152 4.340 0.000 0.000 0.240 109 R C 2.439 178.719 176.300 -0.032 0.000 1.139 109 R CA 1.909 57.971 56.100 -0.063 0.000 0.952 109 R CB -0.397 29.868 30.300 -0.058 0.000 0.854 109 R HN 0.486 nan 8.270 nan 0.000 0.436 110 R N -0.150 120.339 120.500 -0.019 0.000 2.200 110 R HA -0.012 4.328 4.340 0.000 0.000 0.208 110 R C 2.091 178.401 176.300 0.016 0.000 1.033 110 R CA 1.383 57.483 56.100 -0.000 0.000 1.000 110 R CB 0.089 30.395 30.300 0.009 0.000 0.906 110 R HN 0.356 nan 8.270 nan 0.000 0.462 111 T N -3.036 111.537 114.554 0.033 0.000 3.088 111 T HA 0.023 4.373 4.350 0.000 0.000 0.259 111 T C 1.644 176.357 174.700 0.023 0.000 1.122 111 T CA 0.688 62.817 62.100 0.049 0.000 1.095 111 T CB 0.374 69.309 68.868 0.113 0.000 0.930 111 T HN 0.217 nan 8.240 nan 0.000 0.508 112 G N 0.646 109.449 108.800 0.006 0.000 3.279 112 G HA2 0.451 4.411 3.960 0.000 0.000 0.230 112 G HA3 0.451 4.411 3.960 0.000 0.000 0.230 112 G C 0.909 175.806 174.900 -0.005 0.000 1.230 112 G CA -0.040 45.058 45.100 -0.003 0.000 0.891 112 G HN 0.596 nan 8.290 nan 0.000 0.518 113 G N 0.366 109.165 108.800 -0.002 0.000 2.781 113 G HA2 0.286 4.246 3.960 0.000 0.000 0.157 113 G HA3 0.286 4.246 3.960 0.000 0.000 0.157 113 G C 0.192 175.089 174.900 -0.004 0.000 1.823 113 G CA 0.124 45.222 45.100 -0.003 0.000 0.932 113 G HN 0.524 nan 8.290 nan 0.000 0.398 114 N N -3.520 115.178 118.700 -0.004 0.000 4.397 114 N HA 0.369 5.109 4.740 0.000 0.000 0.215 114 N C -2.164 173.342 175.510 -0.007 0.000 1.272 114 N CA 0.030 53.076 53.050 -0.007 0.000 0.813 114 N CB 1.108 39.590 38.487 -0.010 0.000 1.493 114 N HN 0.887 nan 8.380 nan 0.000 0.466 115 T N -1.376 113.171 114.554 -0.011 0.000 3.518 115 T HA 0.316 4.666 4.350 0.000 0.000 0.330 115 T C -0.013 174.671 174.700 -0.026 0.000 0.777 115 T CA -0.323 61.769 62.100 -0.012 0.000 0.996 115 T CB -1.515 67.349 68.868 -0.007 0.000 1.353 115 T HN 1.961 nan 8.240 nan 0.000 0.447 116 V N -0.015 119.877 119.914 -0.037 0.000 0.690 116 V HA -0.289 3.831 4.120 0.000 0.000 0.092 116 V C 0.757 176.788 176.094 -0.106 0.000 0.775 116 V CA 1.486 63.747 62.300 -0.066 0.000 3.098 116 V CB -1.854 29.937 31.823 -0.053 0.000 0.185 116 V HN 2.339 nan 8.190 nan 0.000 0.077 117 R N -1.166 119.244 120.500 -0.150 0.000 3.261 117 R HA -0.114 4.226 4.340 0.000 0.000 0.257 117 R C -1.609 174.546 176.300 -0.242 0.000 1.014 117 R CA 0.658 56.654 56.100 -0.175 0.000 0.681 117 R CB -2.025 28.224 30.300 -0.086 0.000 1.155 117 R HN 0.902 nan 8.270 nan 0.000 0.424 118 P HA -0.122 nan 4.420 nan 0.000 0.229 118 P C 1.002 178.060 177.300 -0.403 0.000 1.160 118 P CA 0.961 63.825 63.100 -0.393 0.000 0.777 118 P CB 0.188 31.529 31.700 -0.597 0.000 0.814 119 L N -1.525 119.412 121.223 -0.476 0.000 2.591 119 L HA 0.102 4.442 4.340 0.000 0.000 0.228 119 L C 2.305 179.072 176.870 -0.171 0.000 1.133 119 L CA 0.424 55.084 54.840 -0.299 0.000 0.880 119 L CB -0.422 41.470 42.059 -0.279 0.000 1.033 119 L HN -0.104 nan 8.230 nan 0.000 0.450 120 L N -0.448 120.682 121.223 -0.154 0.000 2.470 120 L HA 0.373 4.713 4.340 0.000 0.000 0.219 120 L C 1.161 178.001 176.870 -0.049 0.000 1.071 120 L CA -0.043 54.756 54.840 -0.069 0.000 0.850 120 L CB -0.060 41.976 42.059 -0.037 0.000 1.040 120 L HN 0.211 nan 8.230 nan 0.000 0.475 121 A N 0.493 123.268 122.820 -0.074 0.000 2.772 121 A HA -0.070 4.250 4.320 0.000 0.000 0.429 121 A C 1.334 178.899 177.584 -0.031 0.000 2.005 121 A CA 0.615 52.617 52.037 -0.059 0.000 2.277 121 A CB -1.316 17.644 19.000 -0.067 0.000 1.431 121 A HN 0.677 nan 8.150 nan 0.000 0.587 122 G N 2.687 111.473 108.800 -0.023 0.000 2.668 122 G HA2 -0.147 3.813 3.960 0.000 0.000 0.429 122 G HA3 -0.147 3.813 3.960 0.000 0.000 0.429 122 G C -1.053 173.843 174.900 -0.008 0.000 1.182 122 G CA 1.181 46.273 45.100 -0.013 0.000 0.911 122 G HN 1.425 nan 8.290 nan 0.000 0.631 123 P HA 0.384 nan 4.420 nan 0.000 0.281 123 P C -0.651 176.649 177.300 0.001 0.000 1.249 123 P CA 0.005 63.104 63.100 -0.002 0.000 0.810 123 P CB 0.560 32.259 31.700 -0.001 0.000 1.008 124 D N 0.621 121.022 120.400 0.002 0.000 2.746 124 D HA -0.180 4.460 4.640 0.000 0.000 0.241 124 D C 1.135 177.445 176.300 0.017 0.000 1.140 124 D CA 0.453 54.457 54.000 0.007 0.000 0.707 124 D CB -0.380 40.425 40.800 0.008 0.000 1.034 124 D HN 0.464 nan 8.370 nan 0.000 0.423 125 R N 1.051 121.562 120.500 0.017 0.000 2.097 125 R HA -0.197 4.144 4.340 0.000 0.000 0.236 125 R C 2.489 178.831 176.300 0.070 0.000 1.135 125 R CA 2.290 58.414 56.100 0.039 0.000 0.934 125 R CB -0.299 30.017 30.300 0.027 0.000 0.846 125 R HN 0.361 nan 8.270 nan 0.000 0.431 126 A N 0.099 122.938 122.820 0.031 0.000 2.042 126 A HA -0.250 4.070 4.320 0.000 0.000 0.222 126 A C 1.720 179.356 177.584 0.087 0.000 1.167 126 A CA 2.090 54.140 52.037 0.022 0.000 0.649 126 A CB -0.323 18.662 19.000 -0.025 0.000 0.809 126 A HN 0.536 nan 8.150 nan 0.000 0.457 127 E N -1.370 118.872 120.200 0.069 0.000 2.330 127 E HA 0.056 4.406 4.350 0.000 0.000 0.200 127 E C 1.829 178.467 176.600 0.063 0.000 0.922 127 E CA 0.223 56.658 56.400 0.058 0.000 0.935 127 E CB 0.171 29.890 29.700 0.032 0.000 0.917 127 E HN 0.552 nan 8.360 nan 0.000 0.491 128 K N 0.070 120.505 120.400 0.058 0.000 2.209 128 K HA -0.168 4.152 4.320 0.000 0.000 0.204 128 K C 1.657 178.289 176.600 0.053 0.000 1.048 128 K CA 1.069 57.379 56.287 0.038 0.000 0.940 128 K CB -0.061 32.447 32.500 0.015 0.000 0.729 128 K HN 0.129 nan 8.250 nan 0.000 0.451 129 Y N 1.729 122.021 120.300 -0.012 0.000 2.206 129 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 129 Y C 1.970 177.874 175.900 0.006 0.000 1.123 129 Y CA 1.083 59.181 58.100 -0.004 0.000 1.142 129 Y CB 0.110 38.568 38.460 -0.003 0.000 1.006 129 Y HN -0.158 nan 8.280 nan 0.000 0.518 130 R N -0.145 120.512 120.500 0.262 0.000 2.241 130 R HA -0.107 4.233 4.340 0.000 0.000 0.224 130 R C 1.957 178.310 176.300 0.088 0.000 1.101 130 R CA 0.672 56.875 56.100 0.171 0.000 0.995 130 R CB -0.267 30.098 30.300 0.108 0.000 0.870 130 R HN 0.390 nan 8.270 nan 0.000 0.463 131 A N 0.955 123.807 122.820 0.054 0.000 1.974 131 A HA -0.046 4.274 4.320 0.000 0.000 0.219 131 A C 1.705 179.279 177.584 -0.016 0.000 1.479 131 A CA 0.164 52.210 52.037 0.015 0.000 0.615 131 A CB -0.710 18.294 19.000 0.006 0.000 1.130 131 A HN 0.078 nan 8.150 nan 0.000 0.497 132 L N -0.444 120.745 121.223 -0.056 0.000 2.201 132 L HA -0.351 3.989 4.340 0.000 0.000 0.233 132 L C 2.648 179.458 176.870 -0.100 0.000 1.115 132 L CA 2.855 57.630 54.840 -0.109 0.000 0.840 132 L CB -0.757 41.181 42.059 -0.201 0.000 0.924 132 L HN 0.664 nan 8.230 nan 0.000 0.450 133 M N -1.641 117.917 119.600 -0.070 0.000 2.117 133 M HA -0.177 4.303 4.480 0.000 0.000 0.262 133 M C 1.889 178.200 176.300 0.017 0.000 1.065 133 M CA 2.215 57.524 55.300 0.015 0.000 1.114 133 M CB -0.166 32.511 32.600 0.128 0.000 1.361 133 M HN 0.266 nan 8.290 nan 0.000 0.408 134 A N -0.108 122.720 122.820 0.015 0.000 2.235 134 A HA -0.032 4.288 4.320 0.000 0.000 0.208 134 A C 1.512 179.082 177.584 -0.023 0.000 1.172 134 A CA 0.798 52.841 52.037 0.010 0.000 0.786 134 A CB -0.203 18.807 19.000 0.017 0.000 0.804 134 A HN 0.630 nan 8.150 nan 0.000 0.479 135 K N -1.380 118.988 120.400 -0.053 0.000 2.553 135 K HA 0.188 4.508 4.320 0.000 0.000 0.205 135 K C 0.669 177.190 176.600 -0.131 0.000 1.168 135 K CA -0.135 56.108 56.287 -0.073 0.000 1.043 135 K CB 0.748 33.218 32.500 -0.050 0.000 0.967 135 K HN 0.318 nan 8.250 nan 0.000 0.585 136 R N -0.650 119.741 120.500 -0.181 0.000 2.453 136 R HA 0.276 4.617 4.340 0.000 0.000 0.233 136 R C 1.738 177.706 176.300 -0.554 0.000 0.895 136 R CA 0.468 56.333 56.100 -0.392 0.000 1.028 136 R CB 0.463 30.538 30.300 -0.376 0.000 1.255 136 R HN -0.015 nan 8.270 nan 0.000 0.571 137 A N 2.987 125.698 122.820 -0.181 0.000 1.968 137 A HA 0.029 4.349 4.320 0.000 0.000 0.217 137 A C -0.580 176.963 177.584 -0.067 0.000 1.169 137 A CA 0.816 52.865 52.037 0.020 0.000 0.638 137 A CB -0.851 18.261 19.000 0.188 0.000 0.812 137 A HN 0.100 nan 8.150 nan 0.000 0.446 138 P HA -0.009 nan 4.420 nan 0.000 0.227 138 P C 1.366 178.587 177.300 -0.131 0.000 1.161 138 P CA 0.557 63.616 63.100 -0.069 0.000 0.788 138 P CB -0.080 31.592 31.700 -0.047 0.000 0.822 139 L N -2.125 118.948 121.223 -0.250 0.000 2.156 139 L HA -0.133 4.207 4.340 0.000 0.000 0.208 139 L C 2.585 179.295 176.870 -0.267 0.000 1.095 139 L CA 1.358 56.040 54.840 -0.263 0.000 0.770 139 L CB -0.984 40.864 42.059 -0.351 0.000 0.914 139 L HN -0.077 nan 8.230 nan 0.000 0.439 140 Y N -0.172 119.953 120.300 -0.292 0.000 2.184 140 Y HA -0.198 4.353 4.550 0.000 0.000 0.290 140 Y C 2.688 178.269 175.900 -0.531 0.000 1.129 140 Y CA 0.737 58.495 58.100 -0.570 0.000 1.144 140 Y CB -0.784 36.999 38.460 -1.128 0.000 0.995 140 Y HN 0.004 nan 8.280 nan 0.000 0.513 141 R N 1.103 121.477 120.500 -0.208 0.000 2.259 141 R HA -0.298 4.042 4.340 0.000 0.000 0.247 141 R C 2.173 178.473 176.300 -0.000 0.000 1.114 141 R CA 2.821 58.918 56.100 -0.004 0.000 0.926 141 R CB -0.401 29.927 30.300 0.046 0.000 0.937 141 R HN 0.512 nan 8.270 nan 0.000 0.434 142 R N 0.010 120.496 120.500 -0.024 0.000 2.275 142 R HA 0.021 4.361 4.340 0.000 0.000 0.199 142 R C 1.530 177.831 176.300 0.003 0.000 0.989 142 R CA 1.251 57.349 56.100 -0.004 0.000 1.016 142 R CB 0.060 30.355 30.300 -0.010 0.000 0.918 142 R HN 0.399 nan 8.270 nan 0.000 0.473 143 V N -3.202 116.709 119.914 -0.005 0.000 3.643 143 V HA 0.468 4.588 4.120 0.000 0.000 0.280 143 V C 0.952 177.068 176.094 0.037 0.000 1.351 143 V CA -0.179 62.132 62.300 0.018 0.000 1.073 143 V CB 0.205 32.041 31.823 0.021 0.000 0.863 143 V HN 0.240 nan 8.190 nan 0.000 0.436 144 A N 1.519 124.360 122.820 0.035 0.000 2.371 144 A HA 0.588 4.908 4.320 0.000 0.000 0.257 144 A C 1.256 178.894 177.584 0.091 0.000 1.089 144 A CA 0.592 52.675 52.037 0.077 0.000 0.794 144 A CB 0.765 19.846 19.000 0.135 0.000 1.029 144 A HN 0.688 nan 8.150 nan 0.000 0.488 145 T N -0.308 114.303 114.554 0.095 0.000 3.026 145 T HA 0.314 4.665 4.350 0.000 0.000 0.245 145 T C 0.721 175.472 174.700 0.084 0.000 1.004 145 T CA 0.413 62.560 62.100 0.080 0.000 1.069 145 T CB -0.121 68.787 68.868 0.067 0.000 1.005 145 T HN 0.563 nan 8.240 nan 0.000 0.472 146 M N 1.632 121.290 119.600 0.096 0.000 2.777 146 M HA 0.644 5.124 4.480 0.000 0.000 0.307 146 M C -1.433 174.946 176.300 0.132 0.000 1.228 146 M CA -1.177 54.183 55.300 0.100 0.000 0.871 146 M CB 2.220 34.870 32.600 0.084 0.000 1.721 146 M HN 0.359 nan 8.290 nan 0.000 0.487 147 R N 0.912 121.478 120.500 0.110 0.000 2.698 147 R HA 0.821 5.161 4.340 0.000 0.000 0.275 147 R C -2.368 173.935 176.300 0.004 0.000 1.001 147 R CA -0.904 55.233 56.100 0.061 0.000 0.896 147 R CB 1.784 32.105 30.300 0.035 0.000 1.218 147 R HN 0.490 nan 8.270 nan 0.000 0.462 148 V N 1.736 121.598 119.914 -0.087 0.000 2.851 148 V HA 0.251 4.371 4.120 0.000 0.000 0.307 148 V C -1.270 174.696 176.094 -0.212 0.000 1.129 148 V CA -0.830 61.389 62.300 -0.135 0.000 0.932 148 V CB 2.125 33.922 31.823 -0.043 0.000 1.024 148 V HN 0.849 nan 8.190 nan 0.000 0.426 149 D N 2.602 122.848 120.400 -0.256 0.000 2.316 149 D HA 0.304 4.944 4.640 0.000 0.000 0.245 149 D C 1.110 177.303 176.300 -0.178 0.000 1.171 149 D CA 0.388 54.265 54.000 -0.205 0.000 0.856 149 D CB 2.078 42.767 40.800 -0.186 0.000 1.090 149 D HN 0.772 nan 8.370 nan 0.000 0.476 150 T N 1.251 115.725 114.554 -0.134 0.000 2.818 150 T HA -0.042 4.308 4.350 0.000 0.000 0.246 150 T C 1.385 176.038 174.700 -0.078 0.000 1.036 150 T CA 0.121 62.164 62.100 -0.095 0.000 1.160 150 T CB -0.256 68.570 68.868 -0.069 0.000 0.869 150 T HN 0.464 nan 8.240 nan 0.000 0.419 151 N N 1.813 120.473 118.700 -0.066 0.000 1.045 151 N HA -0.242 4.498 4.740 0.000 0.000 0.130 151 N C 1.313 176.794 175.510 -0.049 0.000 0.548 151 N CA 1.879 54.896 53.050 -0.055 0.000 0.839 151 N CB -0.492 37.961 38.487 -0.057 0.000 1.377 151 N HN 0.359 nan 8.380 nan 0.000 0.634 152 R N 1.474 121.946 120.500 -0.046 0.000 2.293 152 R HA 0.013 4.354 4.340 0.000 0.000 0.219 152 R C 0.931 177.209 176.300 -0.037 0.000 1.091 152 R CA 0.588 56.665 56.100 -0.037 0.000 1.004 152 R CB -0.680 29.601 30.300 -0.031 0.000 0.865 152 R HN 0.403 nan 8.270 nan 0.000 0.469 153 R N 2.354 122.825 120.500 -0.048 0.000 2.594 153 R HA 0.007 4.347 4.340 0.000 0.000 0.272 153 R C 0.100 176.379 176.300 -0.035 0.000 1.074 153 R CA -0.070 56.003 56.100 -0.045 0.000 1.105 153 R CB 0.468 30.724 30.300 -0.072 0.000 1.008 153 R HN 0.200 nan 8.270 nan 0.000 0.472 154 N N 2.979 121.666 118.700 -0.022 0.000 2.563 154 N HA 0.410 5.150 4.740 0.000 0.000 0.288 154 N C -2.352 173.152 175.510 -0.010 0.000 1.246 154 N CA -1.730 51.310 53.050 -0.016 0.000 0.946 154 N CB 0.350 38.831 38.487 -0.010 0.000 1.213 154 N HN 0.156 nan 8.380 nan 0.000 0.578 155 P HA -0.008 nan 4.420 nan 0.000 0.215 155 P C 1.285 178.589 177.300 0.007 0.000 1.157 155 P CA 1.922 65.022 63.100 -0.001 0.000 0.868 155 P CB -0.185 31.516 31.700 0.001 0.000 0.788 156 G N -0.188 108.616 108.800 0.008 0.000 2.422 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 156 G C 1.579 176.491 174.900 0.020 0.000 1.140 156 G CA 0.745 45.852 45.100 0.013 0.000 0.775 156 G HN 0.328 nan 8.290 nan 0.000 0.545 157 A N -0.031 122.800 122.820 0.018 0.000 2.066 157 A HA 0.267 4.587 4.320 0.000 0.000 0.218 157 A C 2.429 180.045 177.584 0.055 0.000 1.157 157 A CA 1.312 53.368 52.037 0.032 0.000 0.670 157 A CB -0.134 18.879 19.000 0.022 0.000 0.804 157 A HN 0.225 nan 8.150 nan 0.000 0.453 158 V N -0.690 119.244 119.914 0.034 0.000 2.446 158 V HA -0.140 3.980 4.120 0.000 0.000 0.244 158 V C 2.492 178.628 176.094 0.070 0.000 1.039 158 V CA 1.604 63.927 62.300 0.039 0.000 1.045 158 V CB -0.449 31.372 31.823 -0.004 0.000 0.681 158 V HN 0.342 nan 8.190 nan 0.000 0.459 159 V N 0.163 120.105 119.914 0.046 0.000 2.469 159 V HA -0.264 3.856 4.120 0.000 0.000 0.251 159 V C 2.537 178.660 176.094 0.049 0.000 1.064 159 V CA 2.078 64.404 62.300 0.043 0.000 1.066 159 V CB -0.804 31.037 31.823 0.029 0.000 0.667 159 V HN 0.450 nan 8.190 nan 0.000 0.461 160 R N -1.168 119.365 120.500 0.054 0.000 2.100 160 R HA -0.039 4.301 4.340 0.000 0.000 0.220 160 R C 2.322 178.658 176.300 0.059 0.000 1.091 160 R CA 1.152 57.278 56.100 0.042 0.000 0.986 160 R CB -0.423 29.898 30.300 0.034 0.000 0.888 160 R HN 0.688 nan 8.270 nan 0.000 0.444 161 H N 0.574 119.642 119.070 -0.003 0.000 2.289 161 H HA -0.120 4.436 4.556 0.000 0.000 0.296 161 H C 1.792 177.120 175.328 -0.001 0.000 1.091 161 H CA 2.292 58.338 56.048 -0.004 0.000 1.274 161 H CB -0.007 29.750 29.762 -0.008 0.000 1.364 161 H HN 0.080 nan 8.280 nan 0.000 0.490 162 I N -0.074 120.579 120.570 0.138 0.000 2.252 162 I HA -0.248 3.922 4.170 0.000 0.000 0.245 162 I C 2.392 178.509 176.117 0.001 0.000 1.102 162 I CA 0.847 62.189 61.300 0.070 0.000 1.385 162 I CB -0.232 37.816 38.000 0.080 0.000 1.064 162 I HN 0.312 nan 8.210 nan 0.000 0.414 163 L N 0.551 121.778 121.223 0.007 0.000 2.043 163 L HA -0.251 4.089 4.340 0.000 0.000 0.212 163 L C 2.609 179.461 176.870 -0.030 0.000 1.075 163 L CA 1.992 56.829 54.840 -0.005 0.000 0.752 163 L CB -0.527 41.533 42.059 0.002 0.000 0.891 163 L HN 0.406 nan 8.230 nan 0.000 0.432 164 S N -1.156 114.507 115.700 -0.061 0.000 2.607 164 S HA -0.015 4.455 4.470 0.000 0.000 0.224 164 S C 1.412 175.953 174.600 -0.098 0.000 0.969 164 S CA 0.081 58.235 58.200 -0.076 0.000 0.927 164 S CB -0.101 63.046 63.200 -0.089 0.000 0.772 164 S HN 0.413 nan 8.310 nan 0.000 0.533 165 R N 0.348 120.785 120.500 -0.105 0.000 2.652 165 R HA 0.507 4.847 4.340 0.000 0.000 0.372 165 R C -0.556 175.722 176.300 -0.037 0.000 1.104 165 R CA -0.092 55.958 56.100 -0.084 0.000 1.072 165 R CB 0.244 30.476 30.300 -0.114 0.000 1.367 165 R HN 0.359 nan 8.270 nan 0.000 0.577 166 L N 0.000 121.208 121.223 -0.025 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 166 L CB 0.000 42.059 42.059 0.001 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502