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 1rfj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MADQLTEDQI SEFKEAFSLF DKDGDGCITT KELGTVMRSL GQNPTEAELQ DATA SEQUENCE DMINEVDADG NGTIDFPEFL NLMARKMKDT DSEEELKEAF RVFDKDQNGF DATA SEQUENCE ISAAELRHVM TNLGEKLTDE EVDEMIREAD VDGDGQINYD EFVKVMMA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.624 32.600 0.041 0.000 1.302 1 A N 0.289 123.120 122.820 0.019 0.000 4.490 1 A HA -0.037 4.297 4.320 0.023 0.000 0.251 1 A C 0.306 177.896 177.584 0.009 0.000 2.356 1 A CA 1.991 54.037 52.037 0.014 0.000 0.731 1 A CB -2.266 nan 19.000 nan 0.000 0.985 1 A HN 0.992 nan 8.150 nan 0.000 0.318 2 D N -1.886 118.522 120.400 0.013 0.000 2.954 2 D HA 0.571 5.225 4.640 0.023 0.000 0.137 2 D C 0.416 176.728 176.300 0.019 0.000 1.293 2 D CA 1.076 55.082 54.000 0.009 0.000 1.560 2 D CB -0.542 nan 40.800 nan 0.000 1.654 2 D HN 1.775 nan 8.370 nan 0.000 0.193 3 Q N 0.675 120.487 119.800 0.020 0.000 2.549 3 Q HA 0.250 4.604 4.340 0.023 0.000 0.347 3 Q C -0.519 175.507 176.000 0.044 0.000 1.081 3 Q CA 0.531 56.351 55.803 0.029 0.000 1.093 3 Q CB -0.522 28.231 28.738 0.025 0.000 1.067 3 Q HN 0.513 nan 8.270 nan 0.000 0.398 4 L N 3.105 124.366 121.223 0.062 0.000 2.344 4 L HA 0.522 4.876 4.340 0.023 0.000 0.272 4 L C 0.693 177.608 176.870 0.075 0.000 1.035 4 L CA -0.831 54.061 54.840 0.087 0.000 0.807 4 L CB 1.501 43.647 42.059 0.145 0.000 1.237 4 L HN 0.830 nan 8.230 nan 0.000 0.442 5 T N -3.116 111.476 114.554 0.064 0.000 2.868 5 T HA 0.064 4.428 4.350 0.023 0.000 0.292 5 T C 0.884 175.616 174.700 0.054 0.000 1.028 5 T CA -0.456 61.671 62.100 0.045 0.000 1.059 5 T CB 1.330 70.214 68.868 0.026 0.000 0.991 5 T HN 0.792 nan 8.240 nan 0.000 0.531 6 E N 0.316 120.540 120.200 0.041 0.000 2.085 6 E HA -0.254 4.110 4.350 0.023 0.000 0.194 6 E C 1.455 178.074 176.600 0.033 0.000 0.994 6 E CA 1.634 58.059 56.400 0.041 0.000 0.801 6 E CB -0.196 29.520 29.700 0.026 0.000 0.743 6 E HN 0.820 nan 8.360 nan 0.000 0.453 7 D N 0.135 120.543 120.400 0.013 0.000 2.117 7 D HA -0.165 4.489 4.640 0.023 0.000 0.197 7 D C 1.997 178.277 176.300 -0.032 0.000 0.987 7 D CA 1.182 55.178 54.000 -0.008 0.000 0.829 7 D CB -0.034 40.756 40.800 -0.017 0.000 0.961 7 D HN 0.282 nan 8.370 nan 0.000 0.460 8 Q N -0.308 119.470 119.800 -0.036 0.000 2.050 8 Q HA -0.111 4.243 4.340 0.023 0.000 0.202 8 Q C 2.539 178.507 176.000 -0.053 0.000 0.980 8 Q CA 1.047 56.775 55.803 -0.126 0.000 0.840 8 Q CB 0.005 28.715 28.738 -0.046 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.424 9 I N 0.808 121.468 120.570 0.150 0.000 2.142 9 I HA -0.300 3.884 4.170 0.023 0.000 0.240 9 I C 2.662 178.929 176.117 0.249 0.000 1.078 9 I CA 1.390 62.892 61.300 0.336 0.000 1.343 9 I CB -0.507 37.653 38.000 0.266 0.000 1.046 9 I HN 0.245 nan 8.210 nan 0.000 0.405 10 S N 0.347 116.103 115.700 0.093 0.000 2.383 10 S HA -0.266 4.218 4.470 0.023 0.000 0.229 10 S C 1.890 176.520 174.600 0.049 0.000 1.030 10 S CA 1.618 59.837 58.200 0.031 0.000 1.002 10 S CB -0.395 62.807 63.200 0.004 0.000 0.829 10 S HN 0.395 nan 8.310 nan 0.000 0.467 11 E N 1.018 121.231 120.200 0.021 0.000 2.028 11 E HA 0.015 4.379 4.350 0.023 0.000 0.191 11 E C 1.585 178.276 176.600 0.151 0.000 0.988 11 E CA 1.143 57.543 56.400 -0.000 0.000 0.799 11 E CB -0.669 28.941 29.700 -0.150 0.000 0.755 11 E HN 0.519 nan 8.360 nan 0.000 0.447 12 F N 1.278 121.390 119.950 0.271 0.000 2.192 12 F HA -0.166 4.377 4.527 0.026 0.000 0.301 12 F C 2.073 178.212 175.800 0.564 0.000 1.079 12 F CA 1.245 59.524 58.000 0.466 0.000 1.303 12 F CB -0.390 38.910 39.000 0.500 0.000 1.024 12 F HN 0.056 nan 8.300 nan 0.000 0.494 13 K N -0.185 120.488 120.400 0.456 0.000 2.097 13 K HA -0.201 4.133 4.320 0.023 0.000 0.205 13 K C 2.076 178.778 176.600 0.171 0.000 1.050 13 K CA 1.402 57.727 56.287 0.064 0.000 0.938 13 K CB -0.286 32.025 32.500 -0.315 0.000 0.718 13 K HN 0.301 nan 8.250 nan 0.000 0.442 14 E N 0.777 121.075 120.200 0.164 0.000 2.077 14 E HA -0.200 4.164 4.350 0.023 0.000 0.193 14 E C 1.942 178.656 176.600 0.190 0.000 0.989 14 E CA 1.026 57.506 56.400 0.133 0.000 0.800 14 E CB -0.007 29.748 29.700 0.092 0.000 0.746 14 E HN 0.301 nan 8.360 nan 0.000 0.452 15 A N 0.990 123.987 122.820 0.296 0.000 1.851 15 A HA -0.219 4.115 4.320 0.023 0.000 0.216 15 A C 2.049 179.817 177.584 0.306 0.000 1.195 15 A CA 1.573 53.825 52.037 0.358 0.000 0.622 15 A CB -1.192 18.154 19.000 0.576 0.000 0.831 15 A HN 0.531 nan 8.150 nan 0.000 0.444 16 F N 1.171 121.153 119.950 0.053 0.000 2.147 16 F HA -0.227 4.312 4.527 0.020 0.000 0.301 16 F C 2.619 178.371 175.800 -0.080 0.000 1.084 16 F CA 1.917 59.695 58.000 -0.369 0.000 1.268 16 F CB -0.431 38.383 39.000 -0.312 0.000 1.009 16 F HN 0.230 nan 8.300 nan 0.000 0.486 17 S N 0.064 115.892 115.700 0.213 0.000 2.419 17 S HA -0.159 4.325 4.470 0.023 0.000 0.235 17 S C 2.004 176.598 174.600 -0.010 0.000 1.019 17 S CA 1.488 59.756 58.200 0.114 0.000 0.982 17 S CB -0.461 62.804 63.200 0.109 0.000 0.789 17 S HN 0.487 nan 8.310 nan 0.000 0.490 18 L N -0.768 120.445 121.223 -0.016 0.000 2.095 18 L HA 0.054 4.408 4.340 0.023 0.000 0.204 18 L C 2.147 178.903 176.870 -0.190 0.000 1.080 18 L CA 1.058 55.840 54.840 -0.097 0.000 0.759 18 L CB -0.617 41.376 42.059 -0.109 0.000 0.914 18 L HN 0.275 nan 8.230 nan 0.000 0.439 19 F N 0.449 120.244 119.950 -0.258 0.000 2.134 19 F HA -0.199 4.335 4.527 0.011 0.000 0.299 19 F C 1.519 177.109 175.800 -0.349 0.000 1.097 19 F CA 1.164 58.976 58.000 -0.313 0.000 1.264 19 F CB -0.247 38.475 39.000 -0.464 0.000 1.001 19 F HN 0.052 nan 8.300 nan 0.000 0.479 20 D N 0.832 121.058 120.400 -0.290 0.000 2.671 20 D HA -0.018 4.636 4.640 0.023 0.000 0.228 20 D C 1.299 177.538 176.300 -0.102 0.000 1.102 20 D CA 0.155 54.009 54.000 -0.243 0.000 1.044 20 D CB -0.073 40.560 40.800 -0.279 0.000 1.113 20 D HN -0.088 nan 8.370 nan 0.000 0.480 21 K N 0.985 121.334 120.400 -0.084 0.000 2.107 21 K HA -0.199 4.135 4.320 0.023 0.000 0.211 21 K C 1.013 177.592 176.600 -0.034 0.000 1.049 21 K CA 1.495 57.747 56.287 -0.059 0.000 0.927 21 K CB -0.255 32.213 32.500 -0.054 0.000 0.714 21 K HN 0.523 nan 8.250 nan 0.000 0.452 22 D N -1.163 119.224 120.400 -0.023 0.000 2.358 22 D HA 0.101 4.756 4.640 0.023 0.000 0.224 22 D C 0.804 177.107 176.300 0.006 0.000 1.123 22 D CA 0.361 54.357 54.000 -0.007 0.000 0.833 22 D CB -0.374 40.425 40.800 -0.002 0.000 0.946 22 D HN 0.177 nan 8.370 nan 0.000 0.505 23 G N 2.273 111.078 108.800 0.008 0.000 2.416 23 G HA2 -0.345 3.629 3.960 0.023 0.000 0.301 23 G HA3 -0.345 3.629 3.960 0.023 0.000 0.301 23 G C 0.574 175.508 174.900 0.055 0.000 0.985 23 G CA 0.792 45.913 45.100 0.036 0.000 0.934 23 G HN 0.581 nan 8.290 nan 0.000 0.513 24 D N -1.175 119.259 120.400 0.058 0.000 2.340 24 D HA 0.309 4.963 4.640 0.023 0.000 0.220 24 D C 1.756 178.117 176.300 0.101 0.000 1.039 24 D CA 0.552 54.590 54.000 0.063 0.000 0.866 24 D CB -0.459 40.369 40.800 0.046 0.000 0.913 24 D HN 1.435 nan 8.370 nan 0.000 0.523 25 G N -0.178 108.726 108.800 0.172 0.000 2.176 25 G HA2 -0.233 3.741 3.960 0.023 0.000 0.232 25 G HA3 -0.233 3.741 3.960 0.023 0.000 0.232 25 G C 0.286 175.420 174.900 0.390 0.000 0.986 25 G CA 0.129 45.386 45.100 0.262 0.000 0.643 25 G HN 0.965 nan 8.290 nan 0.000 0.522 26 C N -0.492 118.979 119.300 0.285 0.000 2.888 26 C HA 0.842 5.316 4.460 0.023 0.000 0.308 26 C C 0.053 175.087 174.990 0.073 0.000 1.213 26 C CA -1.781 57.393 59.018 0.259 0.000 1.461 26 C CB 1.264 29.096 27.740 0.153 0.000 1.934 26 C HN 0.483 nan 8.230 nan 0.000 0.474 27 I N 3.818 124.394 120.570 0.010 0.000 2.331 27 I HA 0.448 4.632 4.170 0.023 0.000 0.292 27 I C 1.061 177.174 176.117 -0.006 0.000 0.998 27 I CA 0.254 61.504 61.300 -0.085 0.000 1.267 27 I CB 1.834 39.722 38.000 -0.187 0.000 1.386 27 I HN 0.951 nan 8.210 nan 0.000 0.476 28 T N 0.039 114.593 114.554 0.000 0.000 2.912 28 T HA 0.214 4.578 4.350 0.023 0.000 0.280 28 T C 1.341 176.053 174.700 0.020 0.000 0.989 28 T CA -0.132 61.976 62.100 0.014 0.000 0.995 28 T CB 1.525 70.401 68.868 0.013 0.000 1.077 28 T HN 0.734 nan 8.240 nan 0.000 0.531 29 T N -0.945 113.621 114.554 0.021 0.000 2.684 29 T HA -0.184 4.180 4.350 0.023 0.000 0.267 29 T C 1.806 176.522 174.700 0.026 0.000 1.036 29 T CA 1.420 63.534 62.100 0.024 0.000 1.148 29 T CB -0.567 68.312 68.868 0.019 0.000 0.863 29 T HN 0.746 nan 8.240 nan 0.000 0.436 30 K N 1.344 121.755 120.400 0.018 0.000 2.020 30 K HA -0.214 4.121 4.320 0.023 0.000 0.212 30 K C 2.397 179.005 176.600 0.014 0.000 1.050 30 K CA 1.947 58.242 56.287 0.013 0.000 0.929 30 K CB -0.233 32.271 32.500 0.007 0.000 0.714 30 K HN 0.563 nan 8.250 nan 0.000 0.443 31 E N 0.390 120.598 120.200 0.014 0.000 2.110 31 E HA -0.196 4.168 4.350 0.023 0.000 0.193 31 E C 2.000 178.630 176.600 0.050 0.000 0.988 31 E CA 0.968 57.375 56.400 0.013 0.000 0.804 31 E CB -0.090 29.610 29.700 -0.001 0.000 0.745 31 E HN 0.229 nan 8.360 nan 0.000 0.458 32 L N 0.733 122.006 121.223 0.084 0.000 2.056 32 L HA -0.012 4.342 4.340 0.023 0.000 0.207 32 L C 2.185 179.112 176.870 0.095 0.000 1.078 32 L CA 2.158 57.087 54.840 0.149 0.000 0.749 32 L CB -0.969 41.162 42.059 0.119 0.000 0.901 32 L HN 0.074 nan 8.230 nan 0.000 0.433 33 G N -1.540 107.292 108.800 0.053 0.000 2.476 33 G HA2 -0.304 3.670 3.960 0.023 0.000 0.218 33 G HA3 -0.304 3.670 3.960 0.023 0.000 0.218 33 G C 1.446 176.355 174.900 0.016 0.000 1.164 33 G CA 1.359 46.479 45.100 0.033 0.000 0.768 33 G HN 0.433 nan 8.290 nan 0.000 0.560 34 T N 0.787 115.343 114.554 0.003 0.000 2.665 34 T HA -0.166 4.198 4.350 0.023 0.000 0.268 34 T C 2.538 177.212 174.700 -0.043 0.000 1.035 34 T CA 1.541 63.628 62.100 -0.022 0.000 1.151 34 T CB -0.393 68.455 68.868 -0.033 0.000 0.862 34 T HN 0.074 nan 8.240 nan 0.000 0.438 35 V N 1.476 121.355 119.914 -0.059 0.000 2.343 35 V HA -0.174 3.960 4.120 0.023 0.000 0.247 35 V C 2.609 178.674 176.094 -0.047 0.000 1.051 35 V CA 1.363 63.587 62.300 -0.128 0.000 1.036 35 V CB -0.577 31.087 31.823 -0.266 0.000 0.654 35 V HN 0.418 nan 8.190 nan 0.000 0.451 36 M N -0.274 119.340 119.600 0.023 0.000 2.065 36 M HA -0.176 4.318 4.480 0.023 0.000 0.259 36 M C 2.371 178.679 176.300 0.013 0.000 1.071 36 M CA 1.880 57.204 55.300 0.040 0.000 1.109 36 M CB -1.264 31.369 32.600 0.056 0.000 1.313 36 M HN 0.263 nan 8.290 nan 0.000 0.408 37 R N 0.361 120.864 120.500 0.005 0.000 2.096 37 R HA -0.158 4.196 4.340 0.023 0.000 0.240 37 R C 2.314 178.608 176.300 -0.011 0.000 1.139 37 R CA 2.146 58.245 56.100 -0.002 0.000 0.952 37 R CB -0.798 29.500 30.300 -0.005 0.000 0.854 37 R HN 0.568 nan 8.270 nan 0.000 0.436 38 S N 0.754 116.439 115.700 -0.025 0.000 2.465 38 S HA -0.108 4.376 4.470 0.023 0.000 0.241 38 S C 1.680 176.265 174.600 -0.026 0.000 1.000 38 S CA 1.040 59.220 58.200 -0.033 0.000 0.964 38 S CB -0.258 62.908 63.200 -0.056 0.000 0.763 38 S HN 0.287 nan 8.310 nan 0.000 0.512 39 L N 0.813 122.026 121.223 -0.017 0.000 2.628 39 L HA 0.375 4.729 4.340 0.023 0.000 0.229 39 L C 1.549 178.420 176.870 0.003 0.000 1.137 39 L CA 0.225 55.062 54.840 -0.005 0.000 0.909 39 L CB -0.383 41.680 42.059 0.007 0.000 1.137 39 L HN 0.565 nan 8.230 nan 0.000 0.470 40 G N 0.170 108.970 108.800 0.001 0.000 2.142 40 G HA2 -0.216 3.758 3.960 0.023 0.000 0.225 40 G HA3 -0.216 3.758 3.960 0.023 0.000 0.225 40 G C -0.051 174.853 174.900 0.008 0.000 1.015 40 G CA -0.220 44.882 45.100 0.003 0.000 0.716 40 G HN 0.428 nan 8.290 nan 0.000 0.508 41 Q N -1.205 118.601 119.800 0.010 0.000 2.495 41 Q HA 0.683 5.037 4.340 0.023 0.000 0.283 41 Q C -0.517 175.490 176.000 0.012 0.000 1.097 41 Q CA -0.978 54.833 55.803 0.014 0.000 0.836 41 Q CB 1.203 29.954 28.738 0.022 0.000 1.426 41 Q HN 0.226 nan 8.270 nan 0.000 0.459 42 N N 0.640 119.348 118.700 0.013 0.000 2.697 42 N HA 0.266 5.020 4.740 0.023 0.000 0.253 42 N C -2.784 172.734 175.510 0.013 0.000 1.604 42 N CA -0.761 52.296 53.050 0.011 0.000 0.772 42 N CB 0.912 39.403 38.487 0.008 0.000 1.267 42 N HN 0.234 nan 8.380 nan 0.000 0.510 43 P HA 0.087 nan 4.420 nan 0.000 0.269 43 P C 0.207 177.515 177.300 0.014 0.000 1.209 43 P CA -0.200 62.911 63.100 0.018 0.000 0.776 43 P CB 0.504 32.218 31.700 0.025 0.000 0.876 44 T N -1.758 112.803 114.554 0.012 0.000 2.882 44 T HA 0.121 4.486 4.350 0.023 0.000 0.287 44 T C 1.155 175.861 174.700 0.011 0.000 1.014 44 T CA -0.454 61.652 62.100 0.010 0.000 1.049 44 T CB 0.982 69.855 68.868 0.008 0.000 1.001 44 T HN 0.330 nan 8.240 nan 0.000 0.525 45 E N 1.327 121.532 120.200 0.009 0.000 2.219 45 E HA -0.124 4.240 4.350 0.023 0.000 0.198 45 E C 2.077 178.683 176.600 0.010 0.000 0.998 45 E CA 1.764 58.170 56.400 0.010 0.000 0.818 45 E CB -0.882 28.823 29.700 0.008 0.000 0.741 45 E HN 0.813 nan 8.360 nan 0.000 0.477 46 A N 0.214 123.039 122.820 0.008 0.000 1.968 46 A HA -0.096 4.238 4.320 0.023 0.000 0.217 46 A C 2.012 179.601 177.584 0.008 0.000 1.169 46 A CA 1.354 53.395 52.037 0.007 0.000 0.638 46 A CB -0.340 18.663 19.000 0.006 0.000 0.812 46 A HN 0.326 nan 8.150 nan 0.000 0.446 47 E N -0.096 120.110 120.200 0.010 0.000 2.076 47 E HA -0.042 4.322 4.350 0.023 0.000 0.190 47 E C 1.898 178.506 176.600 0.014 0.000 0.979 47 E CA 0.775 57.182 56.400 0.011 0.000 0.807 47 E CB -0.225 29.483 29.700 0.013 0.000 0.761 47 E HN 0.579 nan 8.360 nan 0.000 0.454 48 L N 1.022 122.255 121.223 0.017 0.000 2.042 48 L HA -0.231 4.124 4.340 0.023 0.000 0.210 48 L C 2.639 179.519 176.870 0.017 0.000 1.076 48 L CA 0.969 55.822 54.840 0.022 0.000 0.749 48 L CB -0.359 41.714 42.059 0.024 0.000 0.893 48 L HN 0.162 nan 8.230 nan 0.000 0.432 49 Q N -0.220 119.588 119.800 0.013 0.000 2.170 49 Q HA -0.188 4.166 4.340 0.023 0.000 0.203 49 Q C 1.786 177.790 176.000 0.007 0.000 0.976 49 Q CA 1.337 57.146 55.803 0.010 0.000 0.858 49 Q CB -0.193 28.550 28.738 0.009 0.000 0.907 49 Q HN 0.518 nan 8.270 nan 0.000 0.433 50 D N -0.071 120.333 120.400 0.006 0.000 2.084 50 D HA -0.094 4.560 4.640 0.023 0.000 0.196 50 D C 2.030 178.330 176.300 0.001 0.000 0.985 50 D CA 0.972 54.974 54.000 0.003 0.000 0.826 50 D CB -0.172 40.629 40.800 0.002 0.000 0.978 50 D HN 0.208 nan 8.370 nan 0.000 0.456 51 M N 0.196 119.798 119.600 0.004 0.000 2.082 51 M HA -0.188 4.306 4.480 0.023 0.000 0.258 51 M C 2.104 178.403 176.300 -0.002 0.000 1.069 51 M CA 1.142 56.443 55.300 0.001 0.000 1.102 51 M CB -0.133 32.473 32.600 0.011 0.000 1.336 51 M HN 0.036 nan 8.290 nan 0.000 0.404 52 I N 0.463 121.035 120.570 0.005 0.000 2.163 52 I HA -0.263 3.921 4.170 0.023 0.000 0.240 52 I C 1.882 178.002 176.117 0.003 0.000 1.081 52 I CA 1.787 63.091 61.300 0.007 0.000 1.353 52 I CB -1.547 36.461 38.000 0.013 0.000 1.054 52 I HN 0.436 nan 8.210 nan 0.000 0.407 53 N N 0.545 119.247 118.700 0.003 0.000 2.149 53 N HA -0.214 4.540 4.740 0.023 0.000 0.188 53 N C 1.500 177.007 175.510 -0.006 0.000 1.019 53 N CA 1.078 54.128 53.050 0.000 0.000 0.857 53 N CB -0.061 38.426 38.487 0.000 0.000 0.997 53 N HN 0.466 nan 8.380 nan 0.000 0.426 54 E N 0.061 120.254 120.200 -0.010 0.000 2.338 54 E HA -0.072 4.292 4.350 0.023 0.000 0.197 54 E C 1.315 177.899 176.600 -0.027 0.000 1.007 54 E CA 0.585 56.974 56.400 -0.018 0.000 0.849 54 E CB 0.331 30.019 29.700 -0.020 0.000 0.774 54 E HN 0.221 nan 8.360 nan 0.000 0.506 55 V N 0.594 120.493 119.914 -0.024 0.000 3.621 55 V HA -0.031 4.103 4.120 0.023 0.000 0.263 55 V C 0.556 176.640 176.094 -0.017 0.000 1.272 55 V CA 0.246 62.527 62.300 -0.032 0.000 1.080 55 V CB 0.292 32.095 31.823 -0.033 0.000 0.816 55 V HN 0.095 nan 8.190 nan 0.000 0.451 56 D N 1.419 121.816 120.400 -0.005 0.000 2.498 56 D HA 0.282 4.936 4.640 0.023 0.000 0.229 56 D C 1.359 177.657 176.300 -0.004 0.000 1.188 56 D CA 0.585 54.588 54.000 0.004 0.000 1.028 56 D CB 0.976 41.782 40.800 0.011 0.000 1.087 56 D HN 0.247 nan 8.370 nan 0.000 0.510 57 A N 3.449 126.262 122.820 -0.011 0.000 1.940 57 A HA -0.208 4.126 4.320 0.023 0.000 0.219 57 A C 1.645 179.223 177.584 -0.009 0.000 1.176 57 A CA 1.683 53.710 52.037 -0.016 0.000 0.631 57 A CB -0.203 18.782 19.000 -0.026 0.000 0.814 57 A HN 0.586 nan 8.150 nan 0.000 0.446 58 D N -1.963 118.435 120.400 -0.002 0.000 2.328 58 D HA 0.273 4.927 4.640 0.023 0.000 0.221 58 D C 1.106 177.408 176.300 0.004 0.000 1.072 58 D CA 0.640 54.641 54.000 0.001 0.000 0.850 58 D CB -0.902 39.900 40.800 0.005 0.000 0.922 58 D HN 0.716 nan 8.370 nan 0.000 0.516 59 G N 2.029 110.831 108.800 0.004 0.000 2.258 59 G HA2 -0.398 3.576 3.960 0.023 0.000 0.274 59 G HA3 -0.398 3.576 3.960 0.023 0.000 0.274 59 G C 0.731 175.637 174.900 0.010 0.000 1.021 59 G CA 0.625 45.729 45.100 0.006 0.000 0.798 59 G HN 0.600 nan 8.290 nan 0.000 0.507 60 N N -0.056 118.653 118.700 0.014 0.000 2.383 60 N HA 0.340 5.094 4.740 0.023 0.000 0.192 60 N C 1.696 177.218 175.510 0.020 0.000 1.141 60 N CA 0.834 53.895 53.050 0.017 0.000 0.851 60 N CB -0.149 38.352 38.487 0.022 0.000 0.976 60 N HN 1.552 nan 8.380 nan 0.000 0.465 61 G N -0.867 107.945 108.800 0.019 0.000 2.217 61 G HA2 -0.272 3.702 3.960 0.023 0.000 0.246 61 G HA3 -0.272 3.702 3.960 0.023 0.000 0.246 61 G C 0.150 175.065 174.900 0.025 0.000 0.990 61 G CA 0.631 45.743 45.100 0.019 0.000 0.627 61 G HN 0.897 nan 8.290 nan 0.000 0.522 62 T N -1.544 113.031 114.554 0.035 0.000 2.887 62 T HA 0.761 5.125 4.350 0.023 0.000 0.292 62 T C -0.546 174.193 174.700 0.066 0.000 1.087 62 T CA -0.986 61.141 62.100 0.046 0.000 1.009 62 T CB 2.410 71.310 68.868 0.054 0.000 1.203 62 T HN 0.447 nan 8.240 nan 0.000 0.518 63 I N 3.221 123.845 120.570 0.089 0.000 2.321 63 I HA 0.376 4.560 4.170 0.023 0.000 0.291 63 I C 0.026 176.305 176.117 0.269 0.000 0.998 63 I CA -0.566 60.819 61.300 0.142 0.000 1.227 63 I CB 0.747 38.829 38.000 0.136 0.000 1.368 63 I HN 0.881 nan 8.210 nan 0.000 0.466 64 D N 4.858 125.389 120.400 0.219 0.000 2.529 64 D HA 0.130 4.784 4.640 0.023 0.000 0.273 64 D C 1.000 177.356 176.300 0.093 0.000 1.197 64 D CA -0.537 53.592 54.000 0.214 0.000 1.070 64 D CB 0.572 41.429 40.800 0.096 0.000 1.134 64 D HN 0.364 nan 8.370 nan 0.000 0.590 65 F N 0.489 120.183 119.950 -0.428 0.000 2.075 65 F HA -0.038 4.498 4.527 0.015 0.000 0.297 65 F C -0.795 174.921 175.800 -0.141 0.000 1.113 65 F CA 1.446 59.083 58.000 -0.604 0.000 1.218 65 F CB -0.874 37.727 39.000 -0.665 0.000 0.984 65 F HN 0.233 nan 8.300 nan 0.000 0.472 66 P HA -0.205 nan 4.420 nan 0.000 0.216 66 P C 0.944 178.080 177.300 -0.272 0.000 1.150 66 P CA 1.936 64.835 63.100 -0.334 0.000 0.837 66 P CB -0.192 31.439 31.700 -0.116 0.000 0.786 67 E N -1.028 119.089 120.200 -0.139 0.000 2.072 67 E HA -0.159 4.205 4.350 0.023 0.000 0.191 67 E C 1.974 178.511 176.600 -0.105 0.000 0.985 67 E CA 0.760 57.109 56.400 -0.086 0.000 0.801 67 E CB -0.630 29.068 29.700 -0.003 0.000 0.750 67 E HN 0.179 nan 8.360 nan 0.000 0.452 68 F N 1.483 121.309 119.950 -0.207 0.000 2.134 68 F HA -0.191 4.349 4.527 0.022 0.000 0.299 68 F C 2.074 177.633 175.800 -0.400 0.000 1.097 68 F CA 0.943 58.825 58.000 -0.197 0.000 1.264 68 F CB -0.178 38.874 39.000 0.088 0.000 1.001 68 F HN -0.005 nan 8.300 nan 0.000 0.479 69 L N 1.196 122.055 121.223 -0.607 0.000 2.046 69 L HA -0.223 4.131 4.340 0.023 0.000 0.208 69 L C 1.996 178.495 176.870 -0.618 0.000 1.077 69 L CA 1.900 56.257 54.840 -0.805 0.000 0.747 69 L CB -1.255 40.273 42.059 -0.884 0.000 0.896 69 L HN 0.089 nan 8.230 nan 0.000 0.432 70 N N -0.451 117.995 118.700 -0.423 0.000 2.223 70 N HA -0.176 4.579 4.740 0.023 0.000 0.185 70 N C 1.765 177.093 175.510 -0.304 0.000 1.016 70 N CA 1.517 54.388 53.050 -0.297 0.000 0.863 70 N CB -0.462 37.904 38.487 -0.202 0.000 0.983 70 N HN 0.357 nan 8.380 nan 0.000 0.429 71 L N 0.216 121.220 121.223 -0.364 0.000 2.005 71 L HA 0.032 4.386 4.340 0.023 0.000 0.207 71 L C 2.033 178.666 176.870 -0.394 0.000 1.072 71 L CA 1.465 56.105 54.840 -0.333 0.000 0.744 71 L CB -0.573 41.282 42.059 -0.340 0.000 0.895 71 L HN -0.057 nan 8.230 nan 0.000 0.433 72 M N -0.144 119.079 119.600 -0.628 0.000 2.213 72 M HA -0.078 4.416 4.480 0.023 0.000 0.263 72 M C 2.205 178.254 176.300 -0.418 0.000 1.062 72 M CA 1.759 56.685 55.300 -0.623 0.000 1.105 72 M CB -0.953 30.979 32.600 -1.113 0.000 1.385 72 M HN 0.424 nan 8.290 nan 0.000 0.417 73 A N -0.897 121.675 122.820 -0.413 0.000 1.930 73 A HA -0.163 4.171 4.320 0.023 0.000 0.217 73 A C 2.224 179.736 177.584 -0.120 0.000 1.175 73 A CA 1.823 53.739 52.037 -0.202 0.000 0.627 73 A CB -0.517 18.374 19.000 -0.181 0.000 0.815 73 A HN 0.401 nan 8.150 nan 0.000 0.443 74 R N 0.141 120.554 120.500 -0.146 0.000 2.092 74 R HA -0.052 4.302 4.340 0.023 0.000 0.231 74 R C 1.834 178.090 176.300 -0.074 0.000 1.119 74 R CA 1.661 57.703 56.100 -0.097 0.000 0.970 74 R CB -0.211 30.026 30.300 -0.105 0.000 0.864 74 R HN 0.323 nan 8.270 nan 0.000 0.440 75 K N 0.159 120.501 120.400 -0.096 0.000 2.097 75 K HA -0.120 4.214 4.320 0.023 0.000 0.205 75 K C 2.004 178.594 176.600 -0.017 0.000 1.050 75 K CA 1.587 57.838 56.287 -0.059 0.000 0.938 75 K CB -0.406 32.047 32.500 -0.078 0.000 0.718 75 K HN 0.351 nan 8.250 nan 0.000 0.442 76 M N 1.248 120.844 119.600 -0.007 0.000 2.067 76 M HA -0.228 4.266 4.480 0.023 0.000 0.260 76 M C 2.279 178.599 176.300 0.033 0.000 1.069 76 M CA 1.813 57.141 55.300 0.047 0.000 1.117 76 M CB -0.100 32.562 32.600 0.102 0.000 1.334 76 M HN -0.046 nan 8.290 nan 0.000 0.407 77 K N -0.063 120.346 120.400 0.015 0.000 2.097 77 K HA -0.197 4.137 4.320 0.023 0.000 0.206 77 K C 1.335 177.943 176.600 0.015 0.000 1.049 77 K CA 2.044 58.340 56.287 0.015 0.000 0.933 77 K CB -0.081 32.419 32.500 0.001 0.000 0.717 77 K HN 0.387 nan 8.250 nan 0.000 0.442 78 D N -0.131 120.272 120.400 0.006 0.000 2.097 78 D HA -0.128 4.526 4.640 0.023 0.000 0.195 78 D C 1.800 178.115 176.300 0.024 0.000 0.989 78 D CA 1.568 55.574 54.000 0.009 0.000 0.827 78 D CB -0.561 40.239 40.800 -0.001 0.000 0.966 78 D HN 0.218 nan 8.370 nan 0.000 0.456 79 T N 1.297 115.867 114.554 0.026 0.000 2.684 79 T HA -0.149 4.215 4.350 0.023 0.000 0.267 79 T C 1.289 176.015 174.700 0.044 0.000 1.036 79 T CA 1.520 63.641 62.100 0.036 0.000 1.148 79 T CB -0.357 68.533 68.868 0.038 0.000 0.863 79 T HN 0.076 nan 8.240 nan 0.000 0.436 80 D N 0.993 121.419 120.400 0.043 0.000 2.092 80 D HA -0.065 4.589 4.640 0.023 0.000 0.193 80 D C 2.507 178.841 176.300 0.055 0.000 0.994 80 D CA 1.167 55.195 54.000 0.047 0.000 0.828 80 D CB -0.651 40.175 40.800 0.043 0.000 0.963 80 D HN 0.234 nan 8.370 nan 0.000 0.450 81 S N 0.276 116.006 115.700 0.050 0.000 2.359 81 S HA -0.235 4.249 4.470 0.023 0.000 0.223 81 S C 1.855 176.503 174.600 0.080 0.000 1.039 81 S CA 1.461 59.695 58.200 0.057 0.000 1.042 81 S CB -0.304 62.920 63.200 0.039 0.000 0.915 81 S HN 0.385 nan 8.310 nan 0.000 0.439 82 E N 0.700 120.945 120.200 0.077 0.000 2.051 82 E HA -0.202 4.162 4.350 0.023 0.000 0.192 82 E C 1.857 178.533 176.600 0.125 0.000 0.991 82 E CA 1.101 57.565 56.400 0.105 0.000 0.799 82 E CB -0.023 29.727 29.700 0.084 0.000 0.748 82 E HN 0.301 nan 8.360 nan 0.000 0.449 83 E N 0.638 120.892 120.200 0.089 0.000 2.153 83 E HA -0.187 4.178 4.350 0.023 0.000 0.194 83 E C 1.883 178.545 176.600 0.104 0.000 0.988 83 E CA 0.992 57.440 56.400 0.080 0.000 0.811 83 E CB -0.129 29.603 29.700 0.054 0.000 0.746 83 E HN 0.460 nan 8.360 nan 0.000 0.466 84 E N 0.312 120.579 120.200 0.112 0.000 2.150 84 E HA -0.069 4.296 4.350 0.023 0.000 0.193 84 E C 2.234 178.956 176.600 0.204 0.000 0.985 84 E CA 0.377 56.855 56.400 0.129 0.000 0.814 84 E CB -0.017 29.747 29.700 0.106 0.000 0.752 84 E HN 0.190 nan 8.360 nan 0.000 0.466 85 L N 0.843 122.213 121.223 0.245 0.000 2.056 85 L HA -0.167 4.187 4.340 0.023 0.000 0.207 85 L C 2.329 179.492 176.870 0.488 0.000 1.078 85 L CA 1.168 56.249 54.840 0.402 0.000 0.749 85 L CB -0.207 42.058 42.059 0.344 0.000 0.901 85 L HN 0.030 nan 8.230 nan 0.000 0.433 86 K N -0.072 120.529 120.400 0.334 0.000 2.057 86 K HA -0.182 4.152 4.320 0.023 0.000 0.207 86 K C 1.989 178.687 176.600 0.163 0.000 1.049 86 K CA 1.338 57.740 56.287 0.192 0.000 0.931 86 K CB -0.074 32.430 32.500 0.007 0.000 0.714 86 K HN 0.339 nan 8.250 nan 0.000 0.440 87 E N 0.519 120.802 120.200 0.139 0.000 2.051 87 E HA -0.201 4.163 4.350 0.023 0.000 0.192 87 E C 2.101 178.763 176.600 0.105 0.000 0.991 87 E CA 1.082 57.538 56.400 0.093 0.000 0.799 87 E CB -0.127 29.617 29.700 0.073 0.000 0.748 87 E HN 0.324 nan 8.360 nan 0.000 0.449 88 A N 1.100 124.034 122.820 0.191 0.000 1.883 88 A HA -0.217 4.117 4.320 0.023 0.000 0.217 88 A C 1.999 179.673 177.584 0.151 0.000 1.186 88 A CA 1.312 53.492 52.037 0.238 0.000 0.624 88 A CB -0.834 18.469 19.000 0.505 0.000 0.822 88 A HN 0.336 nan 8.150 nan 0.000 0.444 89 F N 0.645 120.496 119.950 -0.166 0.000 2.095 89 F HA -0.195 4.347 4.527 0.024 0.000 0.298 89 F C 2.425 178.131 175.800 -0.157 0.000 1.104 89 F CA 2.027 59.735 58.000 -0.486 0.000 1.232 89 F CB -0.216 38.555 39.000 -0.382 0.000 0.987 89 F HN 0.128 nan 8.300 nan 0.000 0.475 90 R N -0.344 120.186 120.500 0.050 0.000 2.105 90 R HA -0.157 4.198 4.340 0.023 0.000 0.239 90 R C 2.130 178.364 176.300 -0.111 0.000 1.135 90 R CA 1.616 57.703 56.100 -0.022 0.000 0.967 90 R CB -0.856 29.455 30.300 0.017 0.000 0.861 90 R HN 0.252 nan 8.270 nan 0.000 0.442 91 V N 0.419 120.254 119.914 -0.133 0.000 2.295 91 V HA -0.242 3.892 4.120 0.023 0.000 0.246 91 V C 1.911 177.832 176.094 -0.288 0.000 1.049 91 V CA 1.779 63.947 62.300 -0.222 0.000 1.024 91 V CB -0.491 31.144 31.823 -0.314 0.000 0.648 91 V HN 0.147 nan 8.190 nan 0.000 0.447 92 F N 0.212 120.036 119.950 -0.210 0.000 2.113 92 F HA -0.055 4.486 4.527 0.023 0.000 0.297 92 F C 1.538 177.177 175.800 -0.268 0.000 1.103 92 F CA 1.327 59.191 58.000 -0.226 0.000 1.248 92 F CB -0.352 38.465 39.000 -0.305 0.000 0.999 92 F HN 0.141 nan 8.300 nan 0.000 0.475 93 D N 1.061 121.304 120.400 -0.260 0.000 2.597 93 D HA -0.051 4.603 4.640 0.023 0.000 0.228 93 D C 1.490 177.726 176.300 -0.107 0.000 1.120 93 D CA 0.219 54.069 54.000 -0.250 0.000 1.083 93 D CB -0.095 40.463 40.800 -0.404 0.000 1.116 93 D HN 0.170 nan 8.370 nan 0.000 0.487 94 K N 1.458 121.826 120.400 -0.053 0.000 2.074 94 K HA -0.210 4.124 4.320 0.023 0.000 0.209 94 K C 0.826 177.404 176.600 -0.036 0.000 1.048 94 K CA 1.719 57.984 56.287 -0.038 0.000 0.926 94 K CB 0.170 32.651 32.500 -0.032 0.000 0.713 94 K HN 0.341 nan 8.250 nan 0.000 0.444 95 D N -0.043 120.343 120.400 -0.023 0.000 2.325 95 D HA -0.065 4.589 4.640 0.023 0.000 0.225 95 D C -0.465 175.839 176.300 0.006 0.000 1.096 95 D CA 0.068 54.062 54.000 -0.009 0.000 0.844 95 D CB -0.180 40.621 40.800 0.001 0.000 0.925 95 D HN 0.295 nan 8.370 nan 0.000 0.513 96 Q N 0.082 119.881 119.800 -0.002 0.000 2.434 96 Q HA -0.241 4.113 4.340 0.023 0.000 0.299 96 Q C 0.054 176.077 176.000 0.039 0.000 1.286 96 Q CA 0.872 56.682 55.803 0.011 0.000 0.872 96 Q CB -2.004 26.736 28.738 0.003 0.000 1.193 96 Q HN 0.564 nan 8.270 nan 0.000 0.466 97 N N -0.817 117.926 118.700 0.073 0.000 2.280 97 N HA 0.117 4.871 4.740 0.023 0.000 0.192 97 N C 1.137 176.714 175.510 0.111 0.000 1.109 97 N CA 0.949 54.074 53.050 0.124 0.000 0.855 97 N CB 0.803 39.400 38.487 0.184 0.000 0.974 97 N HN 0.482 nan 8.380 nan 0.000 0.482 98 G N -0.931 107.893 108.800 0.040 0.000 2.176 98 G HA2 -0.189 3.786 3.960 0.023 0.000 0.232 98 G HA3 -0.189 3.786 3.960 0.023 0.000 0.232 98 G C -0.432 174.250 174.900 -0.363 0.000 0.986 98 G CA 0.046 45.047 45.100 -0.166 0.000 0.643 98 G HN 0.316 nan 8.290 nan 0.000 0.522 99 F N -0.183 119.910 119.950 0.238 0.000 2.588 99 F HA 0.709 5.250 4.527 0.024 0.000 0.310 99 F C 0.278 176.089 175.800 0.018 0.000 1.082 99 F CA -1.229 56.895 58.000 0.207 0.000 0.929 99 F CB 1.620 40.696 39.000 0.127 0.000 1.254 99 F HN -0.068 nan 8.300 nan 0.000 0.455 100 I N 2.214 122.889 120.570 0.175 0.000 2.321 100 I HA 0.325 4.509 4.170 0.023 0.000 0.291 100 I C 0.012 176.182 176.117 0.089 0.000 0.998 100 I CA -0.379 60.925 61.300 0.006 0.000 1.227 100 I CB 1.371 39.309 38.000 -0.103 0.000 1.368 100 I HN 0.663 nan 8.210 nan 0.000 0.466 101 S N 4.692 120.433 115.700 0.068 0.000 2.672 101 S HA 0.554 5.038 4.470 0.023 0.000 0.276 101 S C 1.132 175.761 174.600 0.047 0.000 1.207 101 S CA -0.208 58.025 58.200 0.056 0.000 1.002 101 S CB 1.890 65.116 63.200 0.042 0.000 0.998 101 S HN 0.686 nan 8.310 nan 0.000 0.542 102 A N 1.609 124.452 122.820 0.037 0.000 1.908 102 A HA 0.085 4.419 4.320 0.023 0.000 0.218 102 A C 2.388 180.002 177.584 0.051 0.000 1.181 102 A CA 2.031 54.090 52.037 0.037 0.000 0.627 102 A CB -1.749 17.267 19.000 0.026 0.000 0.818 102 A HN 1.405 nan 8.150 nan 0.000 0.445 103 A N -0.315 122.531 122.820 0.045 0.000 1.902 103 A HA -0.193 4.141 4.320 0.023 0.000 0.217 103 A C 1.926 179.561 177.584 0.084 0.000 1.181 103 A CA 1.742 53.811 52.037 0.052 0.000 0.623 103 A CB -0.530 18.487 19.000 0.027 0.000 0.818 103 A HN 0.662 nan 8.150 nan 0.000 0.443 104 E N -0.873 119.374 120.200 0.079 0.000 2.106 104 E HA -0.139 4.225 4.350 0.023 0.000 0.192 104 E C 1.928 178.640 176.600 0.187 0.000 0.984 104 E CA 1.015 57.484 56.400 0.115 0.000 0.806 104 E CB -0.221 29.523 29.700 0.074 0.000 0.750 104 E HN 0.499 nan 8.360 nan 0.000 0.458 105 L N 1.567 122.881 121.223 0.152 0.000 2.046 105 L HA -0.184 4.170 4.340 0.023 0.000 0.208 105 L C 2.434 179.406 176.870 0.171 0.000 1.077 105 L CA 1.811 56.757 54.840 0.176 0.000 0.747 105 L CB -0.331 41.768 42.059 0.067 0.000 0.896 105 L HN -0.065 nan 8.230 nan 0.000 0.432 106 R N -1.760 118.815 120.500 0.126 0.000 2.073 106 R HA -0.256 4.098 4.340 0.023 0.000 0.234 106 R C 2.398 178.766 176.300 0.114 0.000 1.134 106 R CA 1.895 58.057 56.100 0.104 0.000 0.952 106 R CB -0.637 29.713 30.300 0.084 0.000 0.850 106 R HN 0.600 nan 8.270 nan 0.000 0.433 107 H N 0.089 119.190 119.070 0.052 0.000 2.253 107 H HA -0.074 4.496 4.556 0.023 0.000 0.299 107 H C 1.941 177.287 175.328 0.031 0.000 1.064 107 H CA 2.634 58.702 56.048 0.033 0.000 1.264 107 H CB -0.419 29.355 29.762 0.020 0.000 1.371 107 H HN 0.051 nan 8.280 nan 0.000 0.493 108 V N 0.559 120.516 119.914 0.072 0.000 2.282 108 V HA -0.360 3.774 4.120 0.023 0.000 0.249 108 V C 2.694 178.756 176.094 -0.053 0.000 1.057 108 V CA 2.240 64.510 62.300 -0.049 0.000 1.032 108 V CB -0.748 31.057 31.823 -0.029 0.000 0.645 108 V HN 0.486 nan 8.190 nan 0.000 0.447 109 M N 0.117 119.774 119.600 0.096 0.000 2.180 109 M HA -0.217 4.277 4.480 0.023 0.000 0.260 109 M C 2.265 178.565 176.300 0.000 0.000 1.071 109 M CA 2.714 58.076 55.300 0.103 0.000 1.096 109 M CB -0.889 31.790 32.600 0.131 0.000 1.276 109 M HN 0.364 nan 8.290 nan 0.000 0.426 110 T N 0.869 115.404 114.554 -0.030 0.000 2.620 110 T HA -0.222 4.142 4.350 0.023 0.000 0.267 110 T C 1.349 175.990 174.700 -0.099 0.000 1.044 110 T CA 2.149 64.213 62.100 -0.061 0.000 1.161 110 T CB -0.842 67.979 68.868 -0.078 0.000 0.862 110 T HN 0.463 nan 8.240 nan 0.000 0.438 111 N N 0.796 119.386 118.700 -0.183 0.000 2.609 111 N HA 0.078 4.832 4.740 0.023 0.000 0.190 111 N C 1.141 176.581 175.510 -0.116 0.000 1.157 111 N CA 0.179 53.122 53.050 -0.179 0.000 0.918 111 N CB -0.142 38.174 38.487 -0.284 0.000 0.978 111 N HN 0.367 nan 8.380 nan 0.000 0.448 112 L N -1.521 119.653 121.223 -0.083 0.000 2.766 112 L HA 0.329 4.683 4.340 0.023 0.000 0.242 112 L C 0.699 177.555 176.870 -0.024 0.000 1.136 112 L CA 0.049 54.856 54.840 -0.053 0.000 0.933 112 L CB 0.189 42.225 42.059 -0.038 0.000 1.241 112 L HN 0.193 nan 8.230 nan 0.000 0.522 113 G N 0.731 109.516 108.800 -0.025 0.000 2.130 113 G HA2 -0.267 3.707 3.960 0.023 0.000 0.216 113 G HA3 -0.267 3.707 3.960 0.023 0.000 0.216 113 G C -0.180 174.721 174.900 0.001 0.000 0.999 113 G CA 0.287 45.380 45.100 -0.012 0.000 0.686 113 G HN 0.379 nan 8.290 nan 0.000 0.515 114 E N 0.446 120.649 120.200 0.005 0.000 2.255 114 E HA 0.576 4.940 4.350 0.023 0.000 0.256 114 E C -0.296 176.314 176.600 0.017 0.000 0.887 114 E CA -0.660 55.752 56.400 0.020 0.000 0.782 114 E CB 0.604 30.330 29.700 0.042 0.000 1.214 114 E HN 0.280 nan 8.360 nan 0.000 0.417 115 K N 4.472 124.879 120.400 0.012 0.000 2.316 115 K HA 0.460 4.794 4.320 0.023 0.000 0.267 115 K C -0.522 176.088 176.600 0.017 0.000 1.025 115 K CA -0.439 55.855 56.287 0.011 0.000 0.896 115 K CB 0.987 33.490 32.500 0.005 0.000 1.124 115 K HN 0.411 nan 8.250 nan 0.000 0.451 116 L N 1.721 122.957 121.223 0.022 0.000 2.334 116 L HA 0.443 4.797 4.340 0.023 0.000 0.270 116 L C 0.909 177.791 176.870 0.020 0.000 1.018 116 L CA -0.922 53.931 54.840 0.022 0.000 0.811 116 L CB 1.645 43.721 42.059 0.029 0.000 1.271 116 L HN 0.651 nan 8.230 nan 0.000 0.443 117 T N -3.836 110.728 114.554 0.017 0.000 2.770 117 T HA 0.138 4.502 4.350 0.023 0.000 0.281 117 T C 0.562 175.273 174.700 0.017 0.000 0.981 117 T CA -0.658 61.451 62.100 0.015 0.000 0.955 117 T CB 0.968 69.843 68.868 0.012 0.000 1.060 117 T HN 0.486 nan 8.240 nan 0.000 0.531 118 D N -0.008 120.402 120.400 0.016 0.000 2.097 118 D HA -0.078 4.576 4.640 0.023 0.000 0.195 118 D C 1.973 178.281 176.300 0.014 0.000 0.989 118 D CA 1.351 55.361 54.000 0.016 0.000 0.827 118 D CB -0.387 40.421 40.800 0.014 0.000 0.966 118 D HN 0.780 nan 8.370 nan 0.000 0.456 119 E N 1.081 121.288 120.200 0.011 0.000 2.085 119 E HA -0.189 4.175 4.350 0.023 0.000 0.194 119 E C 1.818 178.423 176.600 0.009 0.000 0.994 119 E CA 1.296 57.702 56.400 0.008 0.000 0.801 119 E CB -0.028 29.676 29.700 0.007 0.000 0.743 119 E HN 0.344 nan 8.360 nan 0.000 0.453 120 E N -0.646 119.560 120.200 0.010 0.000 2.077 120 E HA -0.153 4.211 4.350 0.023 0.000 0.193 120 E C 2.174 178.781 176.600 0.012 0.000 0.989 120 E CA 1.335 57.742 56.400 0.010 0.000 0.800 120 E CB -0.014 29.694 29.700 0.012 0.000 0.746 120 E HN 0.134 nan 8.360 nan 0.000 0.452 121 V N 2.131 122.055 119.914 0.017 0.000 2.255 121 V HA -0.270 3.864 4.120 0.023 0.000 0.247 121 V C 1.744 177.847 176.094 0.015 0.000 1.051 121 V CA 2.117 64.429 62.300 0.021 0.000 1.018 121 V CB -0.484 31.356 31.823 0.029 0.000 0.641 121 V HN 0.201 nan 8.190 nan 0.000 0.445 122 D N -0.307 120.101 120.400 0.013 0.000 2.117 122 D HA -0.156 4.498 4.640 0.023 0.000 0.197 122 D C 2.229 178.533 176.300 0.007 0.000 0.987 122 D CA 1.234 55.240 54.000 0.010 0.000 0.829 122 D CB -0.215 40.591 40.800 0.009 0.000 0.961 122 D HN 0.554 nan 8.370 nan 0.000 0.460 123 E N -0.114 120.089 120.200 0.005 0.000 2.077 123 E HA -0.114 4.250 4.350 0.023 0.000 0.193 123 E C 2.201 178.800 176.600 -0.002 0.000 0.989 123 E CA 0.699 57.099 56.400 0.001 0.000 0.800 123 E CB -0.050 29.650 29.700 0.000 0.000 0.746 123 E HN 0.272 nan 8.360 nan 0.000 0.452 124 M N 0.248 119.847 119.600 -0.002 0.000 2.117 124 M HA -0.175 4.319 4.480 0.023 0.000 0.262 124 M C 2.160 178.455 176.300 -0.008 0.000 1.065 124 M CA 1.032 56.325 55.300 -0.011 0.000 1.114 124 M CB -0.120 32.473 32.600 -0.013 0.000 1.361 124 M HN 0.135 nan 8.290 nan 0.000 0.408 125 I N 0.217 120.788 120.570 0.002 0.000 2.142 125 I HA -0.271 3.913 4.170 0.023 0.000 0.240 125 I C 2.443 178.568 176.117 0.014 0.000 1.078 125 I CA 1.710 63.017 61.300 0.012 0.000 1.343 125 I CB -1.201 36.810 38.000 0.018 0.000 1.046 125 I HN 0.347 nan 8.210 nan 0.000 0.405 126 R N 0.613 121.118 120.500 0.008 0.000 2.091 126 R HA -0.201 4.153 4.340 0.023 0.000 0.238 126 R C 2.111 178.413 176.300 0.003 0.000 1.136 126 R CA 1.428 57.532 56.100 0.007 0.000 0.959 126 R CB -0.368 29.934 30.300 0.004 0.000 0.856 126 R HN 0.505 nan 8.270 nan 0.000 0.437 127 E N 0.123 120.322 120.200 -0.003 0.000 2.118 127 E HA -0.189 4.175 4.350 0.023 0.000 0.195 127 E C 1.736 178.329 176.600 -0.011 0.000 0.992 127 E CA 1.428 57.822 56.400 -0.010 0.000 0.804 127 E CB -0.024 29.666 29.700 -0.017 0.000 0.741 127 E HN 0.382 nan 8.360 nan 0.000 0.458 128 A N 0.792 123.609 122.820 -0.005 0.000 2.169 128 A HA -0.032 4.302 4.320 0.023 0.000 0.210 128 A C 0.821 178.421 177.584 0.026 0.000 1.168 128 A CA -0.043 51.994 52.037 0.001 0.000 0.813 128 A CB 0.342 19.343 19.000 0.002 0.000 0.861 128 A HN 0.016 nan 8.150 nan 0.000 0.481 129 D N 0.730 121.149 120.400 0.031 0.000 2.498 129 D HA 0.235 4.889 4.640 0.023 0.000 0.229 129 D C 1.152 177.471 176.300 0.032 0.000 1.188 129 D CA 0.093 54.120 54.000 0.043 0.000 1.028 129 D CB 0.233 41.056 40.800 0.037 0.000 1.087 129 D HN 0.012 nan 8.370 nan 0.000 0.510 130 V N 2.624 122.559 119.914 0.034 0.000 2.295 130 V HA -0.260 3.874 4.120 0.023 0.000 0.246 130 V C 1.922 178.031 176.094 0.025 0.000 1.049 130 V CA 2.179 64.493 62.300 0.023 0.000 1.024 130 V CB -0.453 31.382 31.823 0.020 0.000 0.648 130 V HN 0.609 nan 8.190 nan 0.000 0.447 131 D N 0.088 120.510 120.400 0.037 0.000 2.349 131 D HA 0.133 4.787 4.640 0.023 0.000 0.224 131 D C 1.525 177.839 176.300 0.023 0.000 1.029 131 D CA 0.755 54.774 54.000 0.033 0.000 0.879 131 D CB -0.360 40.467 40.800 0.046 0.000 0.906 131 D HN 0.484 nan 8.370 nan 0.000 0.528 132 G N 1.858 110.671 108.800 0.022 0.000 2.225 132 G HA2 -0.317 3.657 3.960 0.023 0.000 0.267 132 G HA3 -0.317 3.657 3.960 0.023 0.000 0.267 132 G C 0.490 175.391 174.900 0.002 0.000 1.024 132 G CA 0.600 45.707 45.100 0.011 0.000 0.784 132 G HN 0.573 nan 8.290 nan 0.000 0.507 133 D N -0.830 119.570 120.400 -0.000 0.000 2.340 133 D HA 0.339 4.993 4.640 0.023 0.000 0.220 133 D C 1.782 178.056 176.300 -0.043 0.000 1.039 133 D CA 0.530 54.511 54.000 -0.031 0.000 0.866 133 D CB -0.508 40.258 40.800 -0.057 0.000 0.913 133 D HN 1.531 nan 8.370 nan 0.000 0.523 134 G N 0.396 109.187 108.800 -0.015 0.000 2.157 134 G HA2 -0.254 3.720 3.960 0.023 0.000 0.248 134 G HA3 -0.254 3.720 3.960 0.023 0.000 0.248 134 G C -0.021 174.878 174.900 -0.002 0.000 0.979 134 G CA 0.383 45.475 45.100 -0.013 0.000 0.650 134 G HN 0.741 nan 8.290 nan 0.000 0.529 135 Q N -0.645 119.164 119.800 0.015 0.000 2.501 135 Q HA 0.770 5.124 4.340 0.023 0.000 0.288 135 Q C -1.085 175.022 176.000 0.178 0.000 1.051 135 Q CA -1.404 54.443 55.803 0.074 0.000 0.788 135 Q CB 1.732 30.480 28.738 0.016 0.000 1.469 135 Q HN 0.173 nan 8.270 nan 0.000 0.416 136 I N 3.058 123.778 120.570 0.250 0.000 2.328 136 I HA 0.213 4.397 4.170 0.023 0.000 0.287 136 I C 0.279 176.683 176.117 0.479 0.000 1.012 136 I CA -0.404 61.078 61.300 0.303 0.000 1.195 136 I CB 0.223 38.369 38.000 0.243 0.000 1.350 136 I HN 0.783 nan 8.210 nan 0.000 0.464 137 N N 4.410 123.374 118.700 0.440 0.000 2.379 137 N HA 0.051 4.805 4.740 0.023 0.000 0.260 137 N C 0.890 176.509 175.510 0.182 0.000 1.254 137 N CA -0.541 52.689 53.050 0.301 0.000 0.958 137 N CB 0.972 39.589 38.487 0.216 0.000 1.208 137 N HN 0.409 nan 8.380 nan 0.000 0.532 138 Y N 0.383 120.454 120.300 -0.383 0.000 2.128 138 Y HA -0.240 4.324 4.550 0.023 0.000 0.284 138 Y C 1.685 177.489 175.900 -0.160 0.000 1.154 138 Y CA 1.903 59.597 58.100 -0.676 0.000 1.149 138 Y CB -0.510 37.438 38.460 -0.853 0.000 0.976 138 Y HN 0.590 nan 8.280 nan 0.000 0.505 139 D N 0.125 120.414 120.400 -0.185 0.000 2.133 139 D HA -0.195 4.460 4.640 0.023 0.000 0.195 139 D C 2.012 178.235 176.300 -0.128 0.000 0.997 139 D CA 1.865 55.754 54.000 -0.185 0.000 0.840 139 D CB -0.239 40.529 40.800 -0.053 0.000 0.947 139 D HN 0.597 nan 8.370 nan 0.000 0.452 140 E N -0.440 119.752 120.200 -0.014 0.000 2.072 140 E HA -0.136 4.228 4.350 0.023 0.000 0.191 140 E C 1.963 178.585 176.600 0.037 0.000 0.985 140 E CA 0.347 56.765 56.400 0.031 0.000 0.801 140 E CB -0.205 29.556 29.700 0.102 0.000 0.750 140 E HN 0.272 nan 8.360 nan 0.000 0.452 141 F N 1.245 121.165 119.950 -0.049 0.000 2.102 141 F HA -0.229 4.312 4.527 0.023 0.000 0.298 141 F C 2.089 177.816 175.800 -0.122 0.000 1.105 141 F CA 1.088 59.082 58.000 -0.011 0.000 1.239 141 F CB -0.130 39.011 39.000 0.235 0.000 0.991 141 F HN -0.206 nan 8.300 nan 0.000 0.474 142 V N 1.021 120.810 119.914 -0.209 0.000 2.287 142 V HA -0.352 3.782 4.120 0.023 0.000 0.248 142 V C 2.480 178.423 176.094 -0.252 0.000 1.053 142 V CA 2.395 64.507 62.300 -0.313 0.000 1.027 142 V CB -0.878 30.689 31.823 -0.426 0.000 0.646 142 V HN 0.348 nan 8.190 nan 0.000 0.447 143 K N -0.285 120.001 120.400 -0.190 0.000 2.044 143 K HA -0.214 4.120 4.320 0.023 0.000 0.210 143 K C 2.159 178.670 176.600 -0.148 0.000 1.049 143 K CA 2.020 58.225 56.287 -0.137 0.000 0.927 143 K CB -0.380 32.065 32.500 -0.092 0.000 0.713 143 K HN 0.300 nan 8.250 nan 0.000 0.443 144 V N 0.715 120.521 119.914 -0.179 0.000 2.548 144 V HA -0.178 3.956 4.120 0.023 0.000 0.249 144 V C 2.121 178.069 176.094 -0.242 0.000 1.055 144 V CA 1.247 63.436 62.300 -0.184 0.000 1.065 144 V CB -0.157 31.563 31.823 -0.171 0.000 0.681 144 V HN 0.395 nan 8.190 nan 0.000 0.462 145 M N -0.815 118.564 119.600 -0.369 0.000 2.156 145 M HA -0.014 4.480 4.480 0.023 0.000 0.264 145 M C 1.913 178.097 176.300 -0.195 0.000 1.067 145 M CA 1.747 56.832 55.300 -0.358 0.000 1.131 145 M CB -0.784 31.496 32.600 -0.533 0.000 1.368 145 M HN 0.311 nan 8.290 nan 0.000 0.416 146 M N -0.441 119.060 119.600 -0.165 0.000 2.639 146 M HA 0.215 4.709 4.480 0.023 0.000 0.220 146 M C 0.357 176.606 176.300 -0.084 0.000 1.155 146 M CA -0.204 55.035 55.300 -0.102 0.000 1.003 146 M CB -0.380 32.168 32.600 -0.087 0.000 1.725 146 M HN 0.064 nan 8.290 nan 0.000 0.489 147 A N 0.000 122.764 122.820 -0.094 0.000 2.254 147 A HA 0.000 4.334 4.320 0.023 0.000 0.244 147 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 147 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486