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 2dfn_1_A 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 0.000 177.650 177.584 0.109 0.000 1.274 2 A CA 0.000 52.141 52.037 0.174 0.000 0.836 2 A CB 0.000 19.101 19.000 0.169 0.000 0.831 3 P HA 0.113 nan 4.420 nan 0.000 0.266 3 P C 0.601 177.942 177.300 0.068 0.000 1.195 3 P CA -0.052 63.090 63.100 0.070 0.000 0.768 3 P CB 0.617 32.369 31.700 0.088 0.000 0.838 4 K N 1.551 121.966 120.400 0.025 0.000 2.103 4 K HA 0.028 4.347 4.320 -0.001 0.000 0.207 4 K C 0.702 177.334 176.600 0.053 0.000 1.048 4 K CA 1.334 57.639 56.287 0.031 0.000 0.930 4 K CB -0.167 32.340 32.500 0.011 0.000 0.716 4 K HN 0.560 nan 8.250 nan 0.000 0.444 5 A N 0.409 123.267 122.820 0.063 0.000 2.589 5 A HA 0.500 4.819 4.320 -0.001 0.000 0.296 5 A C -1.316 176.309 177.584 0.068 0.000 1.062 5 A CA -0.750 51.329 52.037 0.070 0.000 0.686 5 A CB 1.877 20.914 19.000 0.061 0.000 1.282 5 A HN -0.095 nan 8.150 nan 0.000 0.404 6 V N 2.401 122.352 119.914 0.062 0.000 2.409 6 V HA 0.467 4.587 4.120 -0.001 0.000 0.291 6 V C -0.404 175.724 176.094 0.055 0.000 1.020 6 V CA -0.281 62.044 62.300 0.042 0.000 0.848 6 V CB 1.158 32.983 31.823 0.003 0.000 0.990 6 V HN 0.708 nan 8.190 nan 0.000 0.430 7 L N 6.254 127.507 121.223 0.050 0.000 2.295 7 L HA 0.847 5.187 4.340 -0.001 0.000 0.285 7 L C -0.246 176.656 176.870 0.054 0.000 1.035 7 L CA -0.731 54.142 54.840 0.055 0.000 0.806 7 L CB 1.723 43.808 42.059 0.043 0.000 1.214 7 L HN 0.598 nan 8.230 nan 0.000 0.426 8 V N -0.462 119.489 119.914 0.061 0.000 3.130 8 V HA 1.109 5.228 4.120 -0.001 0.000 0.310 8 V C -0.160 175.879 176.094 -0.091 0.000 1.158 8 V CA -0.159 62.166 62.300 0.043 0.000 1.029 8 V CB 1.618 33.513 31.823 0.121 0.000 1.057 8 V HN 0.985 nan 8.190 nan 0.000 0.436 9 G N 0.656 109.215 108.800 -0.402 0.000 2.369 9 G HA2 0.321 4.280 3.960 -0.001 0.000 0.293 9 G HA3 0.321 4.280 3.960 -0.001 0.000 0.293 9 G C -1.412 173.189 174.900 -0.498 0.000 1.301 9 G CA -0.652 43.949 45.100 -0.832 0.000 0.913 9 G HN 1.052 nan 8.290 nan 0.000 0.540 10 L N 1.496 122.543 121.223 -0.294 0.000 2.472 10 L HA 0.355 4.695 4.340 -0.001 0.000 0.260 10 L C -1.535 175.341 176.870 0.010 0.000 1.209 10 L CA -1.534 53.287 54.840 -0.031 0.000 0.817 10 L CB 0.478 42.502 42.059 -0.058 0.000 1.106 10 L HN 0.315 nan 8.230 nan 0.000 0.479 11 P HA -0.042 nan 4.420 nan 0.000 0.264 11 P C 0.690 178.088 177.300 0.163 0.000 1.183 11 P CA 0.861 63.998 63.100 0.062 0.000 0.763 11 P CB 0.453 32.177 31.700 0.040 0.000 0.807 12 G N 2.723 111.587 108.800 0.106 0.000 2.168 12 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.263 12 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.263 12 G C 1.106 176.049 174.900 0.071 0.000 0.977 12 G CA 0.663 45.819 45.100 0.093 0.000 0.659 12 G HN 0.629 nan 8.290 nan 0.000 0.533 13 S N -0.775 114.962 115.700 0.061 0.000 2.507 13 S HA 0.361 4.831 4.470 -0.001 0.000 0.235 13 S C 2.152 176.748 174.600 -0.008 0.000 0.988 13 S CA 1.454 59.664 58.200 0.016 0.000 0.944 13 S CB 0.074 63.261 63.200 -0.022 0.000 0.762 13 S HN 2.377 nan 8.310 nan 0.000 0.526 14 G N 0.954 109.756 108.800 0.003 0.000 2.159 14 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.170 14 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.170 14 G C 0.670 175.573 174.900 0.006 0.000 1.007 14 G CA 0.143 45.244 45.100 0.000 0.000 0.672 14 G HN 0.450 nan 8.290 nan 0.000 0.507 15 K N 0.620 121.025 120.400 0.010 0.000 2.020 15 K HA -0.099 4.220 4.320 -0.001 0.000 0.212 15 K C 2.602 179.214 176.600 0.019 0.000 1.050 15 K CA 1.928 58.225 56.287 0.017 0.000 0.929 15 K CB -0.264 32.249 32.500 0.023 0.000 0.714 15 K HN 0.319 nan 8.250 nan 0.000 0.443 16 S N 0.050 115.761 115.700 0.018 0.000 2.387 16 S HA -0.083 4.387 4.470 -0.001 0.000 0.226 16 S C 2.023 176.632 174.600 0.015 0.000 1.026 16 S CA 1.489 59.699 58.200 0.017 0.000 0.972 16 S CB -0.146 63.064 63.200 0.016 0.000 0.814 16 S HN 0.346 nan 8.310 nan 0.000 0.477 17 T N 2.565 117.127 114.554 0.012 0.000 2.770 17 T HA 0.108 4.457 4.350 -0.001 0.000 0.258 17 T C 1.741 176.448 174.700 0.012 0.000 1.039 17 T CA 0.710 62.816 62.100 0.010 0.000 1.143 17 T CB -0.184 68.687 68.868 0.005 0.000 0.866 17 T HN 0.197 nan 8.240 nan 0.000 0.428 18 I N 1.732 122.309 120.570 0.012 0.000 2.315 18 I HA -0.040 4.130 4.170 -0.001 0.000 0.248 18 I C 2.833 178.964 176.117 0.023 0.000 1.117 18 I CA 1.089 62.398 61.300 0.015 0.000 1.404 18 I CB -1.897 36.111 38.000 0.013 0.000 1.071 18 I HN 0.290 nan 8.210 nan 0.000 0.419 19 G N 1.086 109.901 108.800 0.025 0.000 2.586 19 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.218 19 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.218 19 G C 1.879 176.799 174.900 0.034 0.000 1.216 19 G CA 1.170 46.290 45.100 0.032 0.000 0.786 19 G HN 0.280 nan 8.290 nan 0.000 0.583 20 R N 0.244 120.760 120.500 0.026 0.000 2.115 20 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 20 R C 2.878 179.193 176.300 0.025 0.000 1.133 20 R CA 2.016 58.131 56.100 0.025 0.000 0.935 20 R CB -0.271 30.040 30.300 0.018 0.000 0.853 20 R HN 0.366 nan 8.270 nan 0.000 0.433 21 R N -0.088 120.425 120.500 0.021 0.000 2.075 21 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 21 R C 2.400 178.714 176.300 0.023 0.000 1.126 21 R CA 1.303 57.415 56.100 0.019 0.000 0.963 21 R CB -0.497 29.812 30.300 0.015 0.000 0.858 21 R HN 0.215 nan 8.270 nan 0.000 0.435 22 L N 0.942 122.181 121.223 0.027 0.000 2.046 22 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 22 L C 2.278 179.166 176.870 0.031 0.000 1.077 22 L CA 1.911 56.769 54.840 0.030 0.000 0.747 22 L CB -0.587 41.493 42.059 0.035 0.000 0.896 22 L HN 0.143 nan 8.230 nan 0.000 0.432 23 A N -0.516 122.327 122.820 0.038 0.000 1.908 23 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 23 A C 2.464 180.066 177.584 0.030 0.000 1.181 23 A CA 2.023 54.086 52.037 0.042 0.000 0.627 23 A CB -0.708 18.328 19.000 0.059 0.000 0.818 23 A HN 0.491 nan 8.150 nan 0.000 0.445 24 K N -0.142 120.274 120.400 0.026 0.000 2.063 24 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 24 K C 2.166 178.776 176.600 0.016 0.000 1.048 24 K CA 1.440 57.739 56.287 0.020 0.000 0.928 24 K CB -0.369 32.142 32.500 0.018 0.000 0.713 24 K HN 0.366 nan 8.250 nan 0.000 0.442 25 A N 1.393 124.223 122.820 0.016 0.000 1.873 25 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 25 A C 2.169 179.759 177.584 0.011 0.000 1.186 25 A CA 1.154 53.199 52.037 0.013 0.000 0.616 25 A CB -0.533 18.475 19.000 0.014 0.000 0.823 25 A HN 0.331 nan 8.150 nan 0.000 0.442 26 L N -0.753 120.478 121.223 0.013 0.000 2.465 26 L HA 0.100 4.439 4.340 -0.001 0.000 0.224 26 L C 1.613 178.485 176.870 0.005 0.000 1.145 26 L CA 0.518 55.362 54.840 0.008 0.000 0.834 26 L CB -0.506 41.558 42.059 0.008 0.000 0.944 26 L HN 0.599 nan 8.230 nan 0.000 0.451 27 G N 0.931 109.736 108.800 0.008 0.000 2.273 27 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.280 27 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.280 27 G C 0.096 174.998 174.900 0.004 0.000 1.047 27 G CA 0.393 45.497 45.100 0.007 0.000 0.869 27 G HN 0.317 nan 8.290 nan 0.000 0.502 28 V N -3.141 116.778 119.914 0.008 0.000 3.181 28 V HA 1.029 5.149 4.120 -0.001 0.000 0.314 28 V C 0.927 177.044 176.094 0.037 0.000 1.173 28 V CA -0.503 61.797 62.300 0.000 0.000 1.052 28 V CB 1.540 33.344 31.823 -0.031 0.000 1.123 28 V HN 1.299 nan 8.190 nan 0.000 0.454 29 G N 0.337 109.174 108.800 0.063 0.000 2.432 29 G HA2 0.510 4.470 3.960 -0.001 0.000 0.257 29 G HA3 0.510 4.470 3.960 -0.001 0.000 0.257 29 G C -0.880 174.178 174.900 0.263 0.000 1.238 29 G CA -0.393 44.808 45.100 0.168 0.000 0.838 29 G HN 1.019 nan 8.290 nan 0.000 0.547 30 L N 2.535 123.853 121.223 0.157 0.000 2.265 30 L HA 0.523 4.863 4.340 -0.001 0.000 0.288 30 L C -0.282 176.566 176.870 -0.036 0.000 1.058 30 L CA -0.649 54.253 54.840 0.102 0.000 0.809 30 L CB 1.151 43.238 42.059 0.047 0.000 1.179 30 L HN 0.409 nan 8.230 nan 0.000 0.429 31 L N 5.241 126.304 121.223 -0.266 0.000 2.272 31 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 31 L C -0.926 175.840 176.870 -0.174 0.000 1.032 31 L CA -0.340 54.274 54.840 -0.376 0.000 0.810 31 L CB 0.959 42.537 42.059 -0.803 0.000 1.205 31 L HN 0.647 nan 8.230 nan 0.000 0.422 32 D N 2.983 123.324 120.400 -0.098 0.000 2.427 32 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 32 D C 1.264 177.545 176.300 -0.031 0.000 1.076 32 D CA -0.168 53.807 54.000 -0.041 0.000 0.849 32 D CB 1.816 42.609 40.800 -0.011 0.000 1.052 32 D HN 0.717 nan 8.370 nan 0.000 0.515 33 T N 1.158 115.697 114.554 -0.025 0.000 2.778 33 T HA -0.223 4.127 4.350 -0.001 0.000 0.269 33 T C 1.191 175.909 174.700 0.030 0.000 1.050 33 T CA 1.134 63.224 62.100 -0.017 0.000 1.137 33 T CB 0.020 68.871 68.868 -0.027 0.000 0.860 33 T HN 0.216 nan 8.240 nan 0.000 0.468 34 D N 0.912 121.358 120.400 0.076 0.000 2.097 34 D HA -0.034 4.605 4.640 -0.001 0.000 0.195 34 D C 2.350 178.708 176.300 0.096 0.000 0.989 34 D CA 0.877 54.960 54.000 0.138 0.000 0.827 34 D CB -0.550 40.321 40.800 0.117 0.000 0.966 34 D HN 0.332 nan 8.370 nan 0.000 0.456 35 V N 1.302 121.245 119.914 0.049 0.000 2.261 35 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 35 V C 2.510 178.615 176.094 0.019 0.000 1.047 35 V CA 1.882 64.199 62.300 0.028 0.000 1.015 35 V CB -0.873 30.955 31.823 0.009 0.000 0.642 35 V HN 0.202 nan 8.190 nan 0.000 0.446 36 A N -0.407 122.412 122.820 -0.003 0.000 2.032 36 A HA -0.213 4.107 4.320 -0.001 0.000 0.221 36 A C 2.133 179.716 177.584 -0.002 0.000 1.165 36 A CA 2.080 54.108 52.037 -0.015 0.000 0.645 36 A CB -0.598 18.376 19.000 -0.044 0.000 0.807 36 A HN 0.573 nan 8.150 nan 0.000 0.453 37 I N -0.621 119.961 120.570 0.021 0.000 2.277 37 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 37 I C 2.304 178.458 176.117 0.061 0.000 1.094 37 I CA 1.287 62.606 61.300 0.032 0.000 1.393 37 I CB -0.395 37.639 38.000 0.057 0.000 1.078 37 I HN 0.372 nan 8.210 nan 0.000 0.417 38 E N 0.629 120.877 120.200 0.079 0.000 2.268 38 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 38 E C 2.055 178.680 176.600 0.042 0.000 0.995 38 E CA 0.874 57.316 56.400 0.070 0.000 0.836 38 E CB -0.104 29.637 29.700 0.067 0.000 0.763 38 E HN 0.628 nan 8.360 nan 0.000 0.491 39 Q N 0.597 120.414 119.800 0.028 0.000 2.033 39 Q HA -0.084 4.256 4.340 -0.001 0.000 0.196 39 Q C 2.234 178.241 176.000 0.013 0.000 0.970 39 Q CA 0.905 56.718 55.803 0.017 0.000 0.828 39 Q CB -0.183 28.560 28.738 0.009 0.000 0.895 39 Q HN 0.053 nan 8.270 nan 0.000 0.440 40 R N 0.877 121.381 120.500 0.007 0.000 2.117 40 R HA -0.170 4.170 4.340 -0.001 0.000 0.243 40 R C 2.204 178.508 176.300 0.007 0.000 1.143 40 R CA 2.171 58.272 56.100 0.001 0.000 0.968 40 R CB -0.327 29.967 30.300 -0.011 0.000 0.863 40 R HN 0.426 nan 8.270 nan 0.000 0.444 41 T N -4.649 109.917 114.554 0.019 0.000 3.044 41 T HA 0.223 4.573 4.350 -0.001 0.000 0.255 41 T C 1.484 176.200 174.700 0.026 0.000 1.073 41 T CA 0.535 62.650 62.100 0.025 0.000 1.125 41 T CB 0.316 69.209 68.868 0.042 0.000 0.908 41 T HN 0.451 nan 8.240 nan 0.000 0.480 42 G N 1.965 110.782 108.800 0.028 0.000 2.159 42 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.256 42 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.256 42 G C 0.124 175.043 174.900 0.033 0.000 0.977 42 G CA 0.103 45.218 45.100 0.026 0.000 0.652 42 G HN 0.747 nan 8.290 nan 0.000 0.531 43 R N 0.194 120.721 120.500 0.046 0.000 2.832 43 R HA 0.690 5.030 4.340 -0.001 0.000 0.271 43 R C 0.619 176.959 176.300 0.066 0.000 0.996 43 R CA -0.028 56.104 56.100 0.053 0.000 0.977 43 R CB 1.430 31.768 30.300 0.063 0.000 1.168 43 R HN 0.532 nan 8.270 nan 0.000 0.482 44 S N 0.463 116.198 115.700 0.058 0.000 2.600 44 S HA 0.091 4.560 4.470 -0.001 0.000 0.265 44 S C 1.388 176.041 174.600 0.088 0.000 1.325 44 S CA -0.614 57.620 58.200 0.058 0.000 1.002 44 S CB 0.504 63.722 63.200 0.031 0.000 0.921 44 S HN 0.471 nan 8.310 nan 0.000 0.554 45 I N 1.752 122.366 120.570 0.073 0.000 2.252 45 I HA -0.043 4.126 4.170 -0.001 0.000 0.245 45 I C 2.863 179.003 176.117 0.038 0.000 1.102 45 I CA 1.402 62.746 61.300 0.074 0.000 1.385 45 I CB -2.315 35.660 38.000 -0.041 0.000 1.064 45 I HN 0.885 nan 8.210 nan 0.000 0.414 46 A N 0.515 123.319 122.820 -0.026 0.000 1.940 46 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 46 A C 2.008 179.630 177.584 0.064 0.000 1.176 46 A CA 2.129 54.154 52.037 -0.021 0.000 0.631 46 A CB -0.643 18.331 19.000 -0.042 0.000 0.814 46 A HN 0.355 nan 8.150 nan 0.000 0.446 47 D N -0.105 120.336 120.400 0.067 0.000 2.103 47 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 47 D C 1.878 178.234 176.300 0.093 0.000 0.978 47 D CA 1.032 55.072 54.000 0.068 0.000 0.829 47 D CB -0.369 40.463 40.800 0.055 0.000 0.981 47 D HN 0.510 nan 8.370 nan 0.000 0.464 48 I N 0.101 120.748 120.570 0.128 0.000 2.118 48 I HA -0.316 3.854 4.170 -0.001 0.000 0.241 48 I C 2.167 178.361 176.117 0.129 0.000 1.070 48 I CA 1.141 62.529 61.300 0.147 0.000 1.327 48 I CB -0.388 37.756 38.000 0.241 0.000 1.034 48 I HN -0.064 nan 8.210 nan 0.000 0.405 49 F N 0.636 120.567 119.950 -0.032 0.000 2.202 49 F HA -0.256 4.271 4.527 -0.001 0.000 0.301 49 F C 2.465 178.250 175.800 -0.025 0.000 1.082 49 F CA 1.353 59.318 58.000 -0.058 0.000 1.313 49 F CB -0.248 38.669 39.000 -0.139 0.000 1.024 49 F HN 0.057 nan 8.300 nan 0.000 0.495 50 A N -1.159 121.749 122.820 0.147 0.000 1.887 50 A HA -0.045 4.274 4.320 -0.001 0.000 0.212 50 A C 2.131 179.744 177.584 0.048 0.000 1.198 50 A CA 1.614 53.700 52.037 0.083 0.000 0.628 50 A CB -0.989 18.049 19.000 0.063 0.000 0.847 50 A HN 0.245 nan 8.150 nan 0.000 0.449 51 T N -0.319 114.263 114.554 0.045 0.000 2.896 51 T HA -0.042 4.308 4.350 -0.001 0.000 0.263 51 T C 1.212 175.922 174.700 0.016 0.000 1.050 51 T CA 1.437 63.554 62.100 0.028 0.000 1.140 51 T CB -0.106 68.780 68.868 0.030 0.000 0.877 51 T HN 0.398 nan 8.240 nan 0.000 0.457 52 D N -0.334 120.072 120.400 0.011 0.000 2.455 52 D HA 0.305 4.944 4.640 -0.001 0.000 0.228 52 D C 1.084 177.357 176.300 -0.045 0.000 1.070 52 D CA 0.764 54.758 54.000 -0.010 0.000 0.881 52 D CB 1.002 41.802 40.800 -0.000 0.000 1.087 52 D HN 0.452 nan 8.370 nan 0.000 0.498 53 G N 1.752 110.509 108.800 -0.071 0.000 2.730 53 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.686 53 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.686 53 G C 0.535 175.221 174.900 -0.357 0.000 1.343 53 G CA -0.111 44.902 45.100 -0.146 0.000 0.826 53 G HN 0.036 nan 8.290 nan 0.000 0.582 54 E N 0.162 120.062 120.200 -0.500 0.000 2.058 54 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 54 E C 2.750 179.188 176.600 -0.270 0.000 0.997 54 E CA 2.166 58.162 56.400 -0.673 0.000 0.801 54 E CB -0.059 29.431 29.700 -0.350 0.000 0.746 54 E HN 0.637 nan 8.360 nan 0.000 0.450 55 Q N 0.785 120.494 119.800 -0.151 0.000 2.135 55 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 55 Q C 1.803 177.755 176.000 -0.080 0.000 0.981 55 Q CA 1.815 57.568 55.803 -0.085 0.000 0.856 55 Q CB -0.636 28.065 28.738 -0.061 0.000 0.902 55 Q HN 0.190 nan 8.270 nan 0.000 0.425 56 E N 0.400 120.547 120.200 -0.088 0.000 2.072 56 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 56 E C 1.704 178.273 176.600 -0.051 0.000 0.982 56 E CA 0.677 57.040 56.400 -0.063 0.000 0.803 56 E CB -0.597 29.076 29.700 -0.046 0.000 0.755 56 E HN 0.310 nan 8.360 nan 0.000 0.453 57 F N 1.496 121.309 119.950 -0.228 0.000 2.065 57 F HA -0.239 4.289 4.527 0.002 0.000 0.298 57 F C 2.017 177.751 175.800 -0.111 0.000 1.112 57 F CA 1.859 59.746 58.000 -0.188 0.000 1.212 57 F CB -0.146 38.624 39.000 -0.383 0.000 0.975 57 F HN -0.020 nan 8.300 nan 0.000 0.476 58 R N 0.389 120.843 120.500 -0.077 0.000 2.091 58 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 58 R C 2.434 178.631 176.300 -0.172 0.000 1.136 58 R CA 1.563 57.596 56.100 -0.112 0.000 0.959 58 R CB -1.154 29.139 30.300 -0.011 0.000 0.856 58 R HN 0.381 nan 8.270 nan 0.000 0.437 59 R N 0.727 121.146 120.500 -0.135 0.000 2.081 59 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 59 R C 2.326 178.537 176.300 -0.148 0.000 1.131 59 R CA 1.313 57.342 56.100 -0.118 0.000 0.960 59 R CB -0.235 30.017 30.300 -0.080 0.000 0.856 59 R HN 0.164 nan 8.270 nan 0.000 0.436 60 I N 0.666 121.122 120.570 -0.190 0.000 2.252 60 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 60 I C 2.580 178.540 176.117 -0.263 0.000 1.102 60 I CA 1.416 62.598 61.300 -0.195 0.000 1.385 60 I CB -0.394 37.497 38.000 -0.182 0.000 1.064 60 I HN 0.362 nan 8.210 nan 0.000 0.414 61 E N 1.280 121.213 120.200 -0.446 0.000 2.058 61 E HA -0.334 4.015 4.350 -0.001 0.000 0.194 61 E C 2.113 178.581 176.600 -0.221 0.000 0.997 61 E CA 1.863 58.003 56.400 -0.434 0.000 0.801 61 E CB -0.077 29.208 29.700 -0.691 0.000 0.746 61 E HN 0.487 nan 8.360 nan 0.000 0.450 62 E N 0.203 120.297 120.200 -0.177 0.000 2.085 62 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 62 E C 1.722 178.270 176.600 -0.086 0.000 0.994 62 E CA 1.789 58.125 56.400 -0.106 0.000 0.801 62 E CB -0.121 29.529 29.700 -0.083 0.000 0.743 62 E HN 0.283 nan 8.360 nan 0.000 0.453 63 D N -0.945 119.400 120.400 -0.092 0.000 2.117 63 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 63 D C 1.934 178.195 176.300 -0.064 0.000 0.982 63 D CA 1.350 55.309 54.000 -0.068 0.000 0.828 63 D CB 0.170 40.931 40.800 -0.066 0.000 0.967 63 D HN 0.075 nan 8.370 nan 0.000 0.464 64 V N -0.216 119.648 119.914 -0.084 0.000 2.332 64 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 64 V C 2.440 178.494 176.094 -0.068 0.000 1.055 64 V CA 1.131 63.386 62.300 -0.075 0.000 1.038 64 V CB -0.327 31.440 31.823 -0.094 0.000 0.651 64 V HN 0.167 nan 8.190 nan 0.000 0.450 65 V N -0.465 119.404 119.914 -0.075 0.000 2.358 65 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 65 V C 2.584 178.644 176.094 -0.056 0.000 1.047 65 V CA 2.036 64.295 62.300 -0.067 0.000 1.035 65 V CB -0.670 31.114 31.823 -0.065 0.000 0.658 65 V HN 0.450 nan 8.190 nan 0.000 0.452 66 R N -0.152 120.322 120.500 -0.043 0.000 2.073 66 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 66 R C 2.439 178.733 176.300 -0.010 0.000 1.134 66 R CA 1.518 57.605 56.100 -0.021 0.000 0.952 66 R CB -0.606 29.685 30.300 -0.014 0.000 0.850 66 R HN 0.537 nan 8.270 nan 0.000 0.433 67 A N 1.151 123.961 122.820 -0.016 0.000 1.883 67 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 67 A C 2.372 179.960 177.584 0.006 0.000 1.186 67 A CA 1.821 53.856 52.037 -0.004 0.000 0.624 67 A CB -0.818 18.176 19.000 -0.011 0.000 0.822 67 A HN 0.423 nan 8.150 nan 0.000 0.444 68 A N -0.335 122.477 122.820 -0.014 0.000 1.883 68 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 68 A C 2.177 179.774 177.584 0.022 0.000 1.186 68 A CA 1.639 53.674 52.037 -0.003 0.000 0.624 68 A CB -0.689 18.275 19.000 -0.060 0.000 0.822 68 A HN 0.486 nan 8.150 nan 0.000 0.444 69 L N -1.089 120.112 121.223 -0.038 0.000 2.131 69 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 69 L C 2.968 179.874 176.870 0.060 0.000 1.092 69 L CA 1.076 55.856 54.840 -0.100 0.000 0.759 69 L CB -0.353 41.565 42.059 -0.236 0.000 0.903 69 L HN 0.465 nan 8.230 nan 0.000 0.435 70 A N -0.988 121.873 122.820 0.070 0.000 1.943 70 A HA -0.103 4.216 4.320 -0.001 0.000 0.213 70 A C 1.787 179.414 177.584 0.073 0.000 1.181 70 A CA 1.258 53.346 52.037 0.085 0.000 0.653 70 A CB -0.121 18.914 19.000 0.059 0.000 0.833 70 A HN 0.283 nan 8.150 nan 0.000 0.451 71 D N -1.750 118.693 120.400 0.072 0.000 2.338 71 D HA 0.103 4.743 4.640 -0.001 0.000 0.208 71 D C 0.073 176.435 176.300 0.103 0.000 0.997 71 D CA 0.479 54.522 54.000 0.071 0.000 0.880 71 D CB -0.105 40.731 40.800 0.060 0.000 0.980 71 D HN 0.506 nan 8.370 nan 0.000 0.509 72 H N 1.065 120.141 119.070 0.009 0.000 2.517 72 H HA 0.184 4.740 4.556 -0.000 0.000 0.317 72 H C -0.006 175.333 175.328 0.018 0.000 1.080 72 H CA -0.060 55.993 56.048 0.008 0.000 1.301 72 H CB 0.804 30.564 29.762 -0.003 0.000 1.425 72 H HN -0.280 nan 8.280 nan 0.000 0.471 73 D N 2.928 123.078 120.400 -0.417 0.000 2.363 73 D HA 0.130 4.769 4.640 -0.001 0.000 0.214 73 D C 1.233 177.317 176.300 -0.361 0.000 1.093 73 D CA 0.310 54.149 54.000 -0.269 0.000 0.837 73 D CB 0.738 41.454 40.800 -0.140 0.000 0.948 73 D HN 0.762 nan 8.370 nan 0.000 0.507 74 G N 0.083 108.387 108.800 -0.828 0.000 3.022 74 G HA2 0.375 4.335 3.960 -0.001 0.000 0.157 74 G HA3 0.375 4.335 3.960 -0.001 0.000 0.157 74 G C -0.199 174.695 174.900 -0.010 0.000 1.468 74 G CA -0.175 44.686 45.100 -0.399 0.000 1.058 74 G HN 0.008 nan 8.290 nan 0.000 0.581 75 V N 0.512 120.559 119.914 0.221 0.000 2.427 75 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 75 V C -0.710 175.524 176.094 0.234 0.000 1.034 75 V CA -0.497 61.911 62.300 0.179 0.000 0.893 75 V CB 1.342 33.229 31.823 0.107 0.000 0.982 75 V HN 0.470 nan 8.190 nan 0.000 0.452 76 L N 4.862 126.172 121.223 0.146 0.000 2.319 76 L HA 0.613 4.953 4.340 -0.001 0.000 0.281 76 L C 0.017 176.901 176.870 0.023 0.000 1.005 76 L CA 0.461 55.330 54.840 0.048 0.000 0.828 76 L CB 1.782 43.867 42.059 0.044 0.000 1.227 76 L HN 0.619 nan 8.230 nan 0.000 0.415 77 S N 5.647 121.348 115.700 0.002 0.000 2.429 77 S HA 0.605 5.074 4.470 -0.001 0.000 0.302 77 S C -0.412 174.197 174.600 0.014 0.000 1.115 77 S CA -0.478 57.731 58.200 0.015 0.000 1.095 77 S CB 0.935 64.146 63.200 0.018 0.000 0.987 77 S HN 0.434 nan 8.310 nan 0.000 0.474 78 L N 2.848 124.090 121.223 0.031 0.000 2.375 78 L HA 0.487 4.826 4.340 -0.001 0.000 0.271 78 L C 1.264 178.182 176.870 0.080 0.000 1.107 78 L CA 0.174 55.041 54.840 0.045 0.000 0.806 78 L CB 0.235 42.326 42.059 0.053 0.000 1.146 78 L HN 0.767 nan 8.230 nan 0.000 0.447 79 G N 1.367 110.235 108.800 0.113 0.000 2.474 79 G HA2 0.228 4.188 3.960 -0.001 0.000 0.233 79 G HA3 0.228 4.188 3.960 -0.001 0.000 0.233 79 G C 1.029 176.031 174.900 0.170 0.000 1.278 79 G CA 0.098 45.303 45.100 0.175 0.000 0.861 79 G HN 0.953 nan 8.290 nan 0.000 0.567 80 G N 0.899 109.789 108.800 0.149 0.000 2.462 80 G HA2 0.043 4.003 3.960 -0.001 0.000 0.220 80 G HA3 0.043 4.003 3.960 -0.001 0.000 0.220 80 G C 1.303 176.335 174.900 0.220 0.000 1.121 80 G CA 1.184 46.383 45.100 0.165 0.000 0.758 80 G HN 1.083 nan 8.290 nan 0.000 0.559 81 G N -0.414 108.498 108.800 0.187 0.000 3.453 81 G HA2 0.425 4.385 3.960 -0.001 0.000 0.263 81 G HA3 0.425 4.385 3.960 -0.001 0.000 0.263 81 G C 1.445 176.426 174.900 0.134 0.000 1.060 81 G CA 1.010 46.196 45.100 0.144 0.000 0.793 81 G HN 0.463 nan 8.290 nan 0.000 0.532 82 A N 0.844 123.752 122.820 0.146 0.000 1.940 82 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 82 A C 2.582 180.182 177.584 0.027 0.000 1.176 82 A CA 2.053 54.140 52.037 0.084 0.000 0.631 82 A CB -0.592 18.448 19.000 0.065 0.000 0.814 82 A HN 0.943 nan 8.150 nan 0.000 0.446 83 V N -1.484 118.435 119.914 0.008 0.000 3.026 83 V HA -0.148 3.971 4.120 -0.001 0.000 0.265 83 V C 2.169 178.200 176.094 -0.105 0.000 1.121 83 V CA 2.292 64.551 62.300 -0.068 0.000 1.142 83 V CB -2.073 29.661 31.823 -0.148 0.000 0.730 83 V HN 0.703 nan 8.190 nan 0.000 0.503 84 T N -2.253 112.251 114.554 -0.083 0.000 3.072 84 T HA 0.076 4.426 4.350 -0.001 0.000 0.266 84 T C 0.941 175.617 174.700 -0.041 0.000 1.127 84 T CA 0.797 62.855 62.100 -0.071 0.000 1.107 84 T CB -0.515 68.325 68.868 -0.046 0.000 0.910 84 T HN 0.501 nan 8.240 nan 0.000 0.513 85 S N 3.340 119.023 115.700 -0.029 0.000 2.452 85 S HA 0.352 4.822 4.470 -0.001 0.000 0.284 85 S C -1.796 172.785 174.600 -0.032 0.000 1.171 85 S CA -1.203 56.980 58.200 -0.028 0.000 1.064 85 S CB 1.624 64.807 63.200 -0.029 0.000 0.967 85 S HN 0.196 nan 8.310 nan 0.000 0.484 86 P HA -0.011 nan 4.420 nan 0.000 0.222 86 P C 1.523 178.810 177.300 -0.021 0.000 1.147 86 P CA 0.597 63.681 63.100 -0.027 0.000 0.790 86 P CB 0.026 31.711 31.700 -0.024 0.000 0.780 87 G N -0.287 108.500 108.800 -0.022 0.000 2.403 87 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 87 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 87 G C 1.578 176.469 174.900 -0.015 0.000 1.154 87 G CA 0.384 45.474 45.100 -0.018 0.000 0.784 87 G HN 0.127 nan 8.290 nan 0.000 0.538 88 V N 1.054 120.955 119.914 -0.021 0.000 2.233 88 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 88 V C 2.930 179.020 176.094 -0.006 0.000 1.050 88 V CA 2.144 64.433 62.300 -0.018 0.000 1.010 88 V CB -0.543 31.266 31.823 -0.023 0.000 0.637 88 V HN 0.328 nan 8.190 nan 0.000 0.444 89 R N 0.104 120.597 120.500 -0.011 0.000 2.117 89 R HA -0.210 4.130 4.340 -0.001 0.000 0.243 89 R C 2.372 178.678 176.300 0.010 0.000 1.143 89 R CA 1.643 57.739 56.100 -0.006 0.000 0.968 89 R CB -0.689 29.597 30.300 -0.024 0.000 0.863 89 R HN 0.574 nan 8.270 nan 0.000 0.444 90 A N 1.168 123.993 122.820 0.008 0.000 1.898 90 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 90 A C 2.365 179.972 177.584 0.038 0.000 1.181 90 A CA 1.470 53.517 52.037 0.017 0.000 0.620 90 A CB -0.472 18.532 19.000 0.007 0.000 0.819 90 A HN 0.382 nan 8.150 nan 0.000 0.442 91 A N -0.382 122.462 122.820 0.039 0.000 2.015 91 A HA 0.073 4.393 4.320 -0.001 0.000 0.219 91 A C 2.054 179.724 177.584 0.143 0.000 1.163 91 A CA 1.193 53.272 52.037 0.069 0.000 0.646 91 A CB -0.521 18.499 19.000 0.033 0.000 0.806 91 A HN 0.465 nan 8.150 nan 0.000 0.448 92 L N -0.396 120.891 121.223 0.106 0.000 2.201 92 L HA -0.023 4.317 4.340 -0.001 0.000 0.212 92 L C 1.680 178.674 176.870 0.207 0.000 1.105 92 L CA 0.170 55.105 54.840 0.158 0.000 0.775 92 L CB -0.700 41.402 42.059 0.071 0.000 0.913 92 L HN 0.390 nan 8.230 nan 0.000 0.440 93 A N 0.384 123.274 122.820 0.117 0.000 2.566 93 A HA 0.308 4.628 4.320 -0.001 0.000 0.245 93 A C 1.431 179.029 177.584 0.024 0.000 1.056 93 A CA 0.833 52.908 52.037 0.063 0.000 0.757 93 A CB -0.426 18.592 19.000 0.031 0.000 0.979 93 A HN 0.610 nan 8.150 nan 0.000 0.508 94 G N 1.753 110.550 108.800 -0.005 0.000 2.241 94 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 94 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 94 G C 0.384 175.208 174.900 -0.126 0.000 0.998 94 G CA 0.386 45.435 45.100 -0.085 0.000 0.621 94 G HN 1.027 nan 8.290 nan 0.000 0.519 95 H N 0.964 120.047 119.070 0.020 0.000 2.671 95 H HA 0.358 4.914 4.556 -0.000 0.000 0.372 95 H C 0.254 175.600 175.328 0.031 0.000 1.227 95 H CA 0.992 57.055 56.048 0.026 0.000 1.426 95 H CB 0.523 30.302 29.762 0.030 0.000 1.480 95 H HN 0.111 nan 8.280 nan 0.000 0.611 96 T N 2.948 117.613 114.554 0.185 0.000 2.743 96 T HA 0.208 4.557 4.350 -0.001 0.000 0.290 96 T C 0.152 174.923 174.700 0.118 0.000 0.908 96 T CA -0.415 61.756 62.100 0.118 0.000 1.092 96 T CB -0.428 68.494 68.868 0.090 0.000 0.882 96 T HN 0.183 nan 8.240 nan 0.000 0.531 97 V N 5.031 125.011 119.914 0.110 0.000 2.378 97 V HA 0.328 4.448 4.120 -0.001 0.000 0.288 97 V C 0.065 176.228 176.094 0.114 0.000 1.016 97 V CA -0.863 61.499 62.300 0.105 0.000 0.840 97 V CB 1.697 33.581 31.823 0.102 0.000 0.994 97 V HN 0.613 nan 8.190 nan 0.000 0.431 98 V N 5.610 125.590 119.914 0.111 0.000 2.333 98 V HA 0.264 4.383 4.120 -0.001 0.000 0.274 98 V C -0.497 175.695 176.094 0.163 0.000 1.028 98 V CA -0.691 61.682 62.300 0.123 0.000 0.851 98 V CB 0.997 32.876 31.823 0.092 0.000 1.000 98 V HN 0.744 nan 8.190 nan 0.000 0.456 99 Y N 6.606 126.914 120.300 0.013 0.000 2.556 99 Y HA 0.456 5.005 4.550 -0.001 0.000 0.352 99 Y C -0.021 175.843 175.900 -0.060 0.000 1.006 99 Y CA -1.693 56.387 58.100 -0.034 0.000 1.277 99 Y CB 0.545 39.010 38.460 0.008 0.000 1.136 99 Y HN 0.528 nan 8.280 nan 0.000 0.523 100 L N 6.894 128.120 121.223 0.005 0.000 2.385 100 L HA 0.227 4.567 4.340 -0.001 0.000 0.281 100 L C 0.330 176.981 176.870 -0.366 0.000 1.106 100 L CA 0.044 54.782 54.840 -0.170 0.000 0.856 100 L CB 0.191 42.207 42.059 -0.072 0.000 1.186 100 L HN 0.476 nan 8.230 nan 0.000 0.453 101 E N 3.673 123.554 120.200 -0.533 0.000 2.249 101 E HA 0.504 4.854 4.350 -0.001 0.000 0.280 101 E C -0.877 175.590 176.600 -0.221 0.000 1.016 101 E CA -0.666 55.419 56.400 -0.525 0.000 0.830 101 E CB 2.672 32.014 29.700 -0.596 0.000 1.081 101 E HN 0.289 nan 8.360 nan 0.000 0.395 102 I N 1.442 121.950 120.570 -0.104 0.000 2.656 102 I HA 0.078 4.248 4.170 -0.001 0.000 0.292 102 I C -0.288 175.847 176.117 0.029 0.000 1.144 102 I CA -0.496 60.787 61.300 -0.028 0.000 1.038 102 I CB 1.976 39.987 38.000 0.019 0.000 1.244 102 I HN 0.548 nan 8.210 nan 0.000 0.420 103 S N 5.709 121.412 115.700 0.006 0.000 2.566 103 S HA 0.363 4.833 4.470 -0.001 0.000 0.280 103 S C 1.358 175.987 174.600 0.048 0.000 1.343 103 S CA 0.208 58.423 58.200 0.025 0.000 1.036 103 S CB 1.032 64.225 63.200 -0.010 0.000 0.866 103 S HN 1.009 nan 8.310 nan 0.000 0.526 104 A N 3.023 125.891 122.820 0.081 0.000 1.908 104 A HA 0.105 4.424 4.320 -0.001 0.000 0.218 104 A C 2.446 179.924 177.584 -0.177 0.000 1.181 104 A CA 1.927 53.998 52.037 0.058 0.000 0.627 104 A CB -1.666 17.422 19.000 0.148 0.000 0.818 104 A HN 1.429 nan 8.150 nan 0.000 0.445 105 A N -0.462 122.296 122.820 -0.105 0.000 1.898 105 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 105 A C 2.001 179.486 177.584 -0.165 0.000 1.181 105 A CA 2.095 54.059 52.037 -0.122 0.000 0.620 105 A CB -0.429 18.530 19.000 -0.068 0.000 0.819 105 A HN 0.538 nan 8.150 nan 0.000 0.442 106 E N 0.022 120.138 120.200 -0.139 0.000 2.046 106 E HA -0.003 4.347 4.350 -0.001 0.000 0.190 106 E C 2.016 178.499 176.600 -0.195 0.000 0.982 106 E CA 1.532 57.854 56.400 -0.130 0.000 0.800 106 E CB -0.861 28.790 29.700 -0.081 0.000 0.756 106 E HN 0.361 nan 8.360 nan 0.000 0.449 107 G N 0.447 109.080 108.800 -0.278 0.000 2.446 107 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 107 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 107 G C 1.756 176.222 174.900 -0.725 0.000 1.168 107 G CA 1.308 46.151 45.100 -0.428 0.000 0.771 107 G HN 0.258 nan 8.290 nan 0.000 0.551 108 V N 0.759 120.095 119.914 -0.964 0.000 2.278 108 V HA -0.282 3.838 4.120 -0.001 0.000 0.251 108 V C 2.951 178.887 176.094 -0.265 0.000 1.062 108 V CA 2.462 64.422 62.300 -0.566 0.000 1.038 108 V CB -0.481 31.125 31.823 -0.361 0.000 0.646 108 V HN 0.356 nan 8.190 nan 0.000 0.447 109 R N -0.917 119.455 120.500 -0.213 0.000 2.153 109 R HA 0.019 4.358 4.340 -0.001 0.000 0.218 109 R C 2.508 178.752 176.300 -0.093 0.000 1.072 109 R CA 0.750 56.777 56.100 -0.123 0.000 0.990 109 R CB -0.223 30.018 30.300 -0.098 0.000 0.889 109 R HN 0.458 nan 8.270 nan 0.000 0.452 110 R N -0.037 120.401 120.500 -0.102 0.000 2.090 110 R HA -0.045 4.294 4.340 -0.001 0.000 0.228 110 R C 1.741 178.020 176.300 -0.034 0.000 1.110 110 R CA 1.685 57.751 56.100 -0.056 0.000 0.973 110 R CB -0.084 30.191 30.300 -0.042 0.000 0.869 110 R HN 0.258 nan 8.270 nan 0.000 0.440 111 T N -2.858 111.674 114.554 -0.036 0.000 3.219 111 T HA 0.088 4.438 4.350 -0.001 0.000 0.249 111 T C 1.574 176.265 174.700 -0.014 0.000 1.099 111 T CA 0.429 62.529 62.100 0.001 0.000 0.988 111 T CB 0.647 69.555 68.868 0.066 0.000 0.999 111 T HN 0.221 nan 8.240 nan 0.000 0.550 112 G N 1.168 109.948 108.800 -0.033 0.000 2.511 112 G HA2 0.249 4.208 3.960 -0.001 0.000 0.217 112 G HA3 0.249 4.208 3.960 -0.001 0.000 0.217 112 G C 0.999 175.885 174.900 -0.023 0.000 1.133 112 G CA -0.036 45.044 45.100 -0.032 0.000 0.792 112 G HN 0.652 nan 8.290 nan 0.000 0.539 113 G N 0.859 109.647 108.800 -0.020 0.000 2.985 113 G HA2 0.176 4.135 3.960 -0.001 0.000 0.282 113 G HA3 0.176 4.135 3.960 -0.001 0.000 0.282 113 G C 0.040 174.931 174.900 -0.016 0.000 0.791 113 G CA -0.669 44.422 45.100 -0.016 0.000 1.934 113 G HN 0.251 nan 8.290 nan 0.000 0.563 114 N N 1.838 120.528 118.700 -0.017 0.000 2.394 114 N HA -0.008 4.731 4.740 -0.001 0.000 0.282 114 N C 1.585 177.080 175.510 -0.026 0.000 1.351 114 N CA 0.716 53.755 53.050 -0.019 0.000 0.936 114 N CB 0.659 39.134 38.487 -0.020 0.000 1.274 114 N HN 0.547 nan 8.380 nan 0.000 0.489 115 T N 1.193 115.731 114.554 -0.026 0.000 3.570 115 T HA 0.125 4.475 4.350 -0.001 0.000 0.258 115 T C 1.374 176.049 174.700 -0.041 0.000 1.178 115 T CA 0.364 62.447 62.100 -0.028 0.000 1.002 115 T CB -0.112 nan 68.868 nan 0.000 0.993 115 T HN 0.451 nan 8.240 nan 0.000 0.567 116 V N -0.392 119.491 119.914 -0.051 0.000 0.646 116 V HA -0.289 3.831 4.120 -0.001 0.000 0.092 116 V C 0.331 176.357 176.094 -0.113 0.000 1.362 116 V CA 1.174 63.426 62.300 -0.079 0.000 3.240 116 V CB -1.020 30.750 31.823 -0.088 0.000 0.485 116 V HN 0.848 nan 8.190 nan 0.000 0.484 117 R N 0.623 121.036 120.500 -0.145 0.000 2.339 117 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 117 R C -1.779 174.365 176.300 -0.259 0.000 0.843 117 R CA 0.396 56.373 56.100 -0.206 0.000 0.685 117 R CB -0.941 29.283 30.300 -0.127 0.000 1.778 117 R HN 0.563 nan 8.270 nan 0.000 0.540 118 P HA -0.232 nan 4.420 nan 0.000 0.218 118 P C 1.034 178.168 177.300 -0.277 0.000 1.152 118 P CA 1.144 64.005 63.100 -0.398 0.000 0.857 118 P CB 0.170 31.412 31.700 -0.763 0.000 0.787 119 L N -2.347 118.688 121.223 -0.313 0.000 2.418 119 L HA 0.043 4.383 4.340 -0.001 0.000 0.218 119 L C 2.000 178.820 176.870 -0.084 0.000 1.125 119 L CA 1.269 56.017 54.840 -0.154 0.000 0.835 119 L CB -1.271 40.709 42.059 -0.133 0.000 0.953 119 L HN 0.052 nan 8.230 nan 0.000 0.454 120 L N -1.229 119.943 121.223 -0.084 0.000 2.640 120 L HA 0.279 4.619 4.340 -0.001 0.000 0.230 120 L C 1.154 178.013 176.870 -0.019 0.000 1.123 120 L CA -0.276 54.553 54.840 -0.017 0.000 0.900 120 L CB 0.004 42.078 42.059 0.024 0.000 1.146 120 L HN 0.086 nan 8.230 nan 0.000 0.484 121 A N 0.096 122.886 122.820 -0.050 0.000 2.346 121 A HA 0.551 4.870 4.320 -0.001 0.000 0.252 121 A C 0.903 178.474 177.584 -0.021 0.000 1.089 121 A CA 0.668 52.681 52.037 -0.041 0.000 0.797 121 A CB -0.082 18.881 19.000 -0.061 0.000 1.047 121 A HN 0.368 nan 8.150 nan 0.000 0.494 122 G N 0.149 108.939 108.800 -0.016 0.000 2.725 122 G HA2 0.006 3.965 3.960 -0.001 0.000 0.220 122 G HA3 0.006 3.965 3.960 -0.001 0.000 0.220 122 G C -2.633 172.265 174.900 -0.003 0.000 1.357 122 G CA -0.172 44.924 45.100 -0.007 0.000 0.866 122 G HN 0.969 nan 8.290 nan 0.000 0.548 123 P HA 0.484 nan 4.420 nan 0.000 0.310 123 P C -0.465 176.840 177.300 0.008 0.000 1.309 123 P CA 0.297 63.399 63.100 0.003 0.000 0.769 123 P CB 0.417 32.118 31.700 0.001 0.000 1.327 124 D N -1.497 118.909 120.400 0.010 0.000 2.772 124 D HA -0.166 4.474 4.640 -0.001 0.000 0.233 124 D C 1.202 177.518 176.300 0.027 0.000 1.143 124 D CA 0.536 54.545 54.000 0.016 0.000 0.700 124 D CB -1.150 39.660 40.800 0.016 0.000 1.076 124 D HN 0.446 nan 8.370 nan 0.000 0.430 125 R N 0.379 120.894 120.500 0.025 0.000 2.096 125 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 125 R C 2.447 178.790 176.300 0.072 0.000 1.127 125 R CA 1.579 57.707 56.100 0.046 0.000 0.968 125 R CB -0.147 30.171 30.300 0.031 0.000 0.861 125 R HN 0.331 nan 8.270 nan 0.000 0.440 126 A N 1.228 124.070 122.820 0.038 0.000 1.883 126 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 126 A C 2.048 179.682 177.584 0.083 0.000 1.186 126 A CA 1.587 53.648 52.037 0.041 0.000 0.624 126 A CB -0.468 18.535 19.000 0.005 0.000 0.822 126 A HN 0.392 nan 8.150 nan 0.000 0.444 127 E N -0.232 120.004 120.200 0.060 0.000 2.031 127 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 127 E C 2.049 178.692 176.600 0.072 0.000 0.994 127 E CA 1.598 58.033 56.400 0.058 0.000 0.800 127 E CB -0.109 29.613 29.700 0.037 0.000 0.752 127 E HN 0.617 nan 8.360 nan 0.000 0.447 128 K N -0.496 119.946 120.400 0.071 0.000 2.063 128 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 128 K C 2.136 178.788 176.600 0.086 0.000 1.048 128 K CA 1.587 57.911 56.287 0.062 0.000 0.928 128 K CB -0.347 32.183 32.500 0.050 0.000 0.713 128 K HN 0.211 nan 8.250 nan 0.000 0.442 129 Y N 1.733 122.039 120.300 0.010 0.000 2.145 129 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 129 Y C 2.052 177.970 175.900 0.030 0.000 1.145 129 Y CA 1.502 59.613 58.100 0.018 0.000 1.148 129 Y CB 0.047 38.514 38.460 0.012 0.000 0.981 129 Y HN -0.072 nan 8.280 nan 0.000 0.507 130 R N -0.346 120.307 120.500 0.255 0.000 2.127 130 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 130 R C 2.427 178.772 176.300 0.075 0.000 1.134 130 R CA 1.121 57.319 56.100 0.162 0.000 0.975 130 R CB -0.544 29.830 30.300 0.122 0.000 0.865 130 R HN 0.409 nan 8.270 nan 0.000 0.447 131 A N 0.903 123.752 122.820 0.047 0.000 1.897 131 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 131 A C 1.999 179.576 177.584 -0.012 0.000 1.181 131 A CA 0.762 52.810 52.037 0.018 0.000 0.620 131 A CB -0.327 18.683 19.000 0.016 0.000 0.821 131 A HN 0.111 nan 8.150 nan 0.000 0.443 132 L N -0.623 120.572 121.223 -0.046 0.000 1.990 132 L HA -0.224 4.116 4.340 -0.001 0.000 0.213 132 L C 2.660 179.490 176.870 -0.067 0.000 1.072 132 L CA 2.516 57.302 54.840 -0.089 0.000 0.755 132 L CB -0.602 41.341 42.059 -0.194 0.000 0.889 132 L HN 0.580 nan 8.230 nan 0.000 0.432 133 M N -1.613 117.951 119.600 -0.060 0.000 2.080 133 M HA -0.252 4.227 4.480 -0.001 0.000 0.260 133 M C 2.198 178.530 176.300 0.053 0.000 1.068 133 M CA 2.167 57.489 55.300 0.037 0.000 1.109 133 M CB -0.164 32.492 32.600 0.093 0.000 1.342 133 M HN 0.275 nan 8.290 nan 0.000 0.405 134 A N 1.357 124.198 122.820 0.035 0.000 1.892 134 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 134 A C 2.027 179.611 177.584 0.000 0.000 1.188 134 A CA 2.377 54.430 52.037 0.026 0.000 0.631 134 A CB -0.795 18.218 19.000 0.023 0.000 0.822 134 A HN 0.739 nan 8.150 nan 0.000 0.447 135 K N -0.861 119.525 120.400 -0.023 0.000 2.103 135 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 135 K C 1.872 178.409 176.600 -0.105 0.000 1.052 135 K CA 1.090 57.345 56.287 -0.052 0.000 0.945 135 K CB -0.190 32.280 32.500 -0.051 0.000 0.722 135 K HN 0.408 nan 8.250 nan 0.000 0.443 136 R N 0.734 121.152 120.500 -0.137 0.000 2.189 136 R HA 0.212 4.552 4.340 -0.001 0.000 0.203 136 R C 2.472 178.557 176.300 -0.359 0.000 1.012 136 R CA 0.732 56.624 56.100 -0.347 0.000 1.015 136 R CB -0.333 29.681 30.300 -0.476 0.000 0.938 136 R HN 0.178 nan 8.270 nan 0.000 0.472 137 A N 3.205 126.018 122.820 -0.012 0.000 1.903 137 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 137 A C -0.389 177.208 177.584 0.022 0.000 1.191 137 A CA 1.483 53.613 52.037 0.155 0.000 0.638 137 A CB -1.467 17.661 19.000 0.213 0.000 0.823 137 A HN 0.176 nan 8.150 nan 0.000 0.451 138 P HA -0.130 nan 4.420 nan 0.000 0.216 138 P C 1.507 178.743 177.300 -0.107 0.000 1.150 138 P CA 0.953 64.027 63.100 -0.044 0.000 0.837 138 P CB -0.229 31.446 31.700 -0.041 0.000 0.786 139 L N -2.543 118.555 121.223 -0.208 0.000 2.027 139 L HA -0.173 4.167 4.340 -0.001 0.000 0.206 139 L C 2.718 179.411 176.870 -0.296 0.000 1.074 139 L CA 1.572 56.253 54.840 -0.265 0.000 0.745 139 L CB -1.293 40.550 42.059 -0.361 0.000 0.898 139 L HN -0.068 nan 8.230 nan 0.000 0.433 140 Y N 0.396 120.494 120.300 -0.336 0.000 2.145 140 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 140 Y C 2.811 178.368 175.900 -0.572 0.000 1.145 140 Y CA 1.042 58.738 58.100 -0.674 0.000 1.148 140 Y CB -0.664 36.916 38.460 -1.467 0.000 0.981 140 Y HN 0.035 nan 8.280 nan 0.000 0.507 141 R N -0.230 120.148 120.500 -0.204 0.000 2.096 141 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 141 R C 2.388 178.693 176.300 0.009 0.000 1.127 141 R CA 1.291 57.398 56.100 0.011 0.000 0.968 141 R CB -0.349 30.012 30.300 0.102 0.000 0.861 141 R HN 0.292 nan 8.270 nan 0.000 0.440 142 R N 0.871 121.352 120.500 -0.031 0.000 2.096 142 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 142 R C 2.171 178.467 176.300 -0.007 0.000 1.127 142 R CA 1.759 57.848 56.100 -0.019 0.000 0.968 142 R CB -0.028 30.249 30.300 -0.040 0.000 0.861 142 R HN 0.251 nan 8.270 nan 0.000 0.440 143 V N -2.488 117.415 119.914 -0.019 0.000 3.406 143 V HA 0.345 4.464 4.120 -0.001 0.000 0.263 143 V C 0.734 176.855 176.094 0.045 0.000 1.172 143 V CA 0.359 62.666 62.300 0.012 0.000 1.140 143 V CB -0.166 31.662 31.823 0.009 0.000 0.784 143 V HN 0.177 nan 8.190 nan 0.000 0.467 144 A N 1.545 124.397 122.820 0.053 0.000 2.401 144 A HA 0.508 4.828 4.320 -0.001 0.000 0.259 144 A C 1.323 178.968 177.584 0.102 0.000 1.103 144 A CA 0.511 52.614 52.037 0.110 0.000 0.789 144 A CB 0.492 19.609 19.000 0.196 0.000 1.035 144 A HN 0.709 nan 8.150 nan 0.000 0.491 145 T N 0.113 114.729 114.554 0.103 0.000 3.037 145 T HA 0.330 4.679 4.350 -0.001 0.000 0.251 145 T C 0.456 175.212 174.700 0.092 0.000 1.079 145 T CA 0.487 62.639 62.100 0.087 0.000 1.067 145 T CB -0.098 68.814 68.868 0.073 0.000 0.948 145 T HN 0.582 nan 8.240 nan 0.000 0.496 146 M N 1.382 121.051 119.600 0.115 0.000 2.324 146 M HA 0.488 4.967 4.480 -0.001 0.000 0.288 146 M C -1.786 174.600 176.300 0.142 0.000 1.097 146 M CA -0.671 54.698 55.300 0.114 0.000 0.928 146 M CB 2.411 35.073 32.600 0.103 0.000 1.648 146 M HN -0.035 nan 8.290 nan 0.000 0.460 147 R N 3.268 123.839 120.500 0.118 0.000 2.393 147 R HA 0.694 5.033 4.340 -0.001 0.000 0.315 147 R C -1.476 174.809 176.300 -0.024 0.000 0.952 147 R CA -0.773 55.358 56.100 0.052 0.000 0.842 147 R CB 2.208 32.538 30.300 0.051 0.000 1.163 147 R HN 0.456 nan 8.270 nan 0.000 0.450 148 V N 2.482 122.327 119.914 -0.115 0.000 2.444 148 V HA 0.095 4.215 4.120 -0.001 0.000 0.294 148 V C -0.310 175.630 176.094 -0.257 0.000 1.022 148 V CA -0.864 61.330 62.300 -0.177 0.000 0.850 148 V CB 1.868 33.634 31.823 -0.096 0.000 0.992 148 V HN 0.619 nan 8.190 nan 0.000 0.426 149 D N 3.488 123.726 120.400 -0.270 0.000 2.339 149 D HA 0.105 4.744 4.640 -0.001 0.000 0.256 149 D C 1.189 177.371 176.300 -0.195 0.000 1.214 149 D CA 0.200 54.066 54.000 -0.223 0.000 0.877 149 D CB 1.663 42.358 40.800 -0.174 0.000 1.111 149 D HN 0.748 nan 8.370 nan 0.000 0.478 150 T N 0.662 115.120 114.554 -0.161 0.000 3.122 150 T HA 0.062 4.412 4.350 -0.001 0.000 0.250 150 T C 1.304 175.950 174.700 -0.089 0.000 1.067 150 T CA -0.299 61.730 62.100 -0.118 0.000 0.966 150 T CB 0.009 68.819 68.868 -0.097 0.000 1.002 150 T HN 0.152 nan 8.240 nan 0.000 0.542 151 N N 3.163 121.809 118.700 -0.091 0.000 2.058 151 N HA -0.055 4.685 4.740 -0.001 0.000 0.191 151 N C 1.456 176.932 175.510 -0.057 0.000 1.037 151 N CA 1.261 54.270 53.050 -0.068 0.000 0.848 151 N CB -0.023 38.426 38.487 -0.064 0.000 1.021 151 N HN 0.694 nan 8.380 nan 0.000 0.422 152 R N -0.050 120.416 120.500 -0.058 0.000 2.700 152 R HA 0.375 4.714 4.340 -0.001 0.000 0.377 152 R C -0.111 176.161 176.300 -0.046 0.000 1.130 152 R CA -0.259 55.813 56.100 -0.046 0.000 1.055 152 R CB 0.638 30.915 30.300 -0.038 0.000 1.387 152 R HN -0.117 nan 8.270 nan 0.000 0.580 153 R N 1.819 122.286 120.500 -0.055 0.000 2.460 153 R HA 0.192 4.531 4.340 -0.001 0.000 0.303 153 R C -0.603 175.673 176.300 -0.039 0.000 0.968 153 R CA -0.857 55.212 56.100 -0.051 0.000 0.889 153 R CB 1.355 31.609 30.300 -0.076 0.000 1.123 153 R HN 0.288 nan 8.270 nan 0.000 0.455 154 N N 2.758 121.442 118.700 -0.026 0.000 2.445 154 N HA 0.187 4.926 4.740 -0.001 0.000 0.264 154 N C -2.192 173.309 175.510 -0.015 0.000 1.227 154 N CA -1.445 51.593 53.050 -0.019 0.000 0.963 154 N CB 0.366 38.845 38.487 -0.013 0.000 1.188 154 N HN 0.108 nan 8.380 nan 0.000 0.491 155 P HA -0.062 nan 4.420 nan 0.000 0.215 155 P C 1.369 178.671 177.300 0.003 0.000 1.153 155 P CA 1.888 64.984 63.100 -0.006 0.000 0.853 155 P CB -0.197 31.501 31.700 -0.003 0.000 0.788 156 G N 0.154 108.957 108.800 0.004 0.000 2.440 156 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 156 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 156 G C 1.670 176.580 174.900 0.017 0.000 1.154 156 G CA 1.080 46.186 45.100 0.010 0.000 0.767 156 G HN 0.352 nan 8.290 nan 0.000 0.552 157 A N -0.040 122.788 122.820 0.013 0.000 1.930 157 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 157 A C 2.614 180.223 177.584 0.041 0.000 1.175 157 A CA 1.752 53.803 52.037 0.024 0.000 0.627 157 A CB -0.521 18.485 19.000 0.009 0.000 0.815 157 A HN 0.264 nan 8.150 nan 0.000 0.443 158 V N -0.262 119.661 119.914 0.016 0.000 2.261 158 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 158 V C 2.562 178.694 176.094 0.064 0.000 1.047 158 V CA 2.002 64.313 62.300 0.018 0.000 1.015 158 V CB -1.048 30.765 31.823 -0.017 0.000 0.642 158 V HN 0.359 nan 8.190 nan 0.000 0.446 159 V N 0.087 120.027 119.914 0.043 0.000 2.250 159 V HA -0.366 3.753 4.120 -0.001 0.000 0.250 159 V C 2.625 178.750 176.094 0.052 0.000 1.060 159 V CA 2.557 64.882 62.300 0.043 0.000 1.030 159 V CB -0.846 30.994 31.823 0.028 0.000 0.643 159 V HN 0.482 nan 8.190 nan 0.000 0.445 160 R N -1.130 119.401 120.500 0.052 0.000 2.096 160 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 160 R C 2.314 178.647 176.300 0.055 0.000 1.127 160 R CA 1.885 58.011 56.100 0.045 0.000 0.968 160 R CB -0.543 29.779 30.300 0.037 0.000 0.861 160 R HN 0.706 nan 8.270 nan 0.000 0.440 161 H N 0.751 119.820 119.070 -0.003 0.000 2.321 161 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 161 H C 1.884 177.212 175.328 0.001 0.000 1.087 161 H CA 2.027 58.073 56.048 -0.003 0.000 1.319 161 H CB -0.046 29.710 29.762 -0.009 0.000 1.379 161 H HN 0.071 nan 8.280 nan 0.000 0.501 162 I N -0.086 120.556 120.570 0.120 0.000 2.113 162 I HA -0.284 3.885 4.170 -0.001 0.000 0.238 162 I C 2.381 178.500 176.117 0.003 0.000 1.070 162 I CA 1.186 62.522 61.300 0.060 0.000 1.332 162 I CB -0.413 37.634 38.000 0.079 0.000 1.044 162 I HN 0.261 nan 8.210 nan 0.000 0.402 163 L N 0.641 121.870 121.223 0.010 0.000 2.021 163 L HA -0.291 4.049 4.340 -0.001 0.000 0.215 163 L C 2.799 179.655 176.870 -0.023 0.000 1.074 163 L CA 2.077 56.916 54.840 -0.001 0.000 0.760 163 L CB -0.779 41.283 42.059 0.005 0.000 0.889 163 L HN 0.438 nan 8.230 nan 0.000 0.433 164 S N -0.569 115.103 115.700 -0.046 0.000 2.469 164 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 164 S C 1.889 176.438 174.600 -0.085 0.000 0.998 164 S CA 0.893 59.052 58.200 -0.068 0.000 0.957 164 S CB -0.179 62.971 63.200 -0.083 0.000 0.764 164 S HN 0.417 nan 8.310 nan 0.000 0.514 165 R N -0.478 119.967 120.500 -0.091 0.000 2.437 165 R HA 0.472 4.812 4.340 -0.001 0.000 0.257 165 R C 0.248 176.528 176.300 -0.032 0.000 0.927 165 R CA -0.251 55.800 56.100 -0.081 0.000 1.078 165 R CB 0.215 30.442 30.300 -0.121 0.000 1.161 165 R HN 0.366 nan 8.270 nan 0.000 0.529 166 L N 0.000 121.212 121.223 -0.019 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 166 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 166 L CB 0.000 42.063 42.059 0.006 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502