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 3mpe_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGASWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.078 42.059 0.031 0.000 0.961 2 P HA 0.209 nan 4.420 nan 0.000 0.268 2 P C -0.307 177.050 177.300 0.096 0.000 1.204 2 P CA 0.169 63.289 63.100 0.033 0.000 0.768 2 P CB 1.069 32.744 31.700 -0.042 0.000 0.842 3 D N 0.053 120.473 120.400 0.033 0.000 2.178 3 D HA -0.039 4.602 4.640 0.000 0.000 0.202 3 D C 0.218 176.544 176.300 0.043 0.000 0.974 3 D CA 1.408 55.440 54.000 0.053 0.000 0.841 3 D CB 0.160 40.951 40.800 -0.015 0.000 0.953 3 D HN 0.262 nan 8.370 nan 0.000 0.478 4 S N -1.060 114.554 115.700 -0.143 0.000 2.548 4 S HA 0.615 5.086 4.470 0.000 0.000 0.286 4 S C -1.015 173.245 174.600 -0.566 0.000 1.098 4 S CA -0.855 57.131 58.200 -0.357 0.000 0.930 4 S CB 2.857 65.926 63.200 -0.219 0.000 1.070 4 S HN -0.020 nan 8.310 nan 0.000 0.480 5 V N 1.221 120.636 119.914 -0.832 0.000 2.971 5 V HA 0.825 4.945 4.120 0.000 0.000 0.309 5 V C -2.197 173.626 176.094 -0.453 0.000 1.130 5 V CA -0.595 61.303 62.300 -0.670 0.000 0.964 5 V CB 2.383 33.747 31.823 -0.765 0.000 1.029 5 V HN 0.858 nan 8.190 nan 0.000 0.427 6 D N 3.670 123.831 120.400 -0.399 0.000 2.478 6 D HA 0.307 4.947 4.640 0.000 0.000 0.240 6 D C -0.137 176.037 176.300 -0.209 0.000 1.364 6 D CA -0.268 53.611 54.000 -0.201 0.000 0.987 6 D CB 1.216 41.938 40.800 -0.130 0.000 1.328 6 D HN 0.700 nan 8.370 nan 0.000 0.584 7 W N 2.579 123.876 121.300 -0.005 0.000 2.699 7 W HA 0.051 4.711 4.660 0.000 0.000 0.249 7 W C 2.115 178.644 176.519 0.018 0.000 1.280 7 W CA -0.041 57.311 57.345 0.012 0.000 1.345 7 W CB 0.313 29.796 29.460 0.038 0.000 1.128 7 W HN 0.286 nan 8.180 nan 0.000 0.642 8 R N 0.352 120.962 120.500 0.182 0.000 2.092 8 R HA -0.124 4.216 4.340 0.000 0.000 0.231 8 R C 1.604 177.944 176.300 0.067 0.000 1.119 8 R CA 1.428 57.595 56.100 0.112 0.000 0.970 8 R CB -0.484 29.824 30.300 0.014 0.000 0.864 8 R HN 0.299 nan 8.270 nan 0.000 0.440 9 E N 0.470 120.677 120.200 0.012 0.000 2.333 9 E HA -0.147 4.203 4.350 0.000 0.000 0.198 9 E C 1.129 177.735 176.600 0.010 0.000 1.007 9 E CA 0.810 57.202 56.400 -0.013 0.000 0.845 9 E CB 0.171 29.831 29.700 -0.067 0.000 0.766 9 E HN 0.024 nan 8.360 nan 0.000 0.507 10 K N -0.715 119.721 120.400 0.060 0.000 2.374 10 K HA 0.123 4.443 4.320 0.000 0.000 0.196 10 K C 0.623 177.316 176.600 0.155 0.000 1.023 10 K CA 0.464 56.820 56.287 0.116 0.000 1.103 10 K CB 0.863 33.487 32.500 0.206 0.000 0.848 10 K HN 0.166 nan 8.250 nan 0.000 0.528 11 G N -0.136 108.744 108.800 0.133 0.000 2.176 11 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 11 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 11 G C 0.724 175.701 174.900 0.129 0.000 1.024 11 G CA 0.456 45.625 45.100 0.115 0.000 0.755 11 G HN 0.379 nan 8.290 nan 0.000 0.507 12 C N -0.193 119.213 119.300 0.176 0.000 3.038 12 C HA 0.537 4.997 4.460 0.000 0.000 0.279 12 C C 1.009 176.066 174.990 0.110 0.000 1.276 12 C CA -0.005 59.093 59.018 0.133 0.000 1.697 12 C CB -0.325 27.507 27.740 0.154 0.000 2.032 12 C HN 0.415 nan 8.230 nan 0.000 0.636 13 V N 1.967 121.968 119.914 0.145 0.000 2.444 13 V HA 0.398 4.518 4.120 0.000 0.000 0.294 13 V C 0.585 176.761 176.094 0.137 0.000 1.022 13 V CA -0.268 62.123 62.300 0.153 0.000 0.850 13 V CB 1.600 33.556 31.823 0.223 0.000 0.992 13 V HN 0.463 nan 8.190 nan 0.000 0.426 14 T N 1.426 116.047 114.554 0.112 0.000 2.698 14 T HA 0.313 4.663 4.350 0.000 0.000 0.295 14 T C 0.246 175.019 174.700 0.121 0.000 1.007 14 T CA -0.617 61.544 62.100 0.103 0.000 0.980 14 T CB 0.609 69.524 68.868 0.079 0.000 1.036 14 T HN 0.809 nan 8.240 nan 0.000 0.526 15 E N 0.306 120.579 120.200 0.122 0.000 2.418 15 E HA 0.137 4.487 4.350 0.000 0.000 0.261 15 E C -0.391 176.239 176.600 0.050 0.000 1.070 15 E CA -0.649 55.842 56.400 0.152 0.000 0.931 15 E CB 0.332 30.156 29.700 0.206 0.000 0.954 15 E HN 0.415 nan 8.360 nan 0.000 0.439 16 V N 2.824 122.694 119.914 -0.074 0.000 2.655 16 V HA -0.006 4.115 4.120 0.000 0.000 0.300 16 V C 0.712 176.638 176.094 -0.281 0.000 1.044 16 V CA 0.159 62.259 62.300 -0.334 0.000 1.095 16 V CB 0.502 31.948 31.823 -0.628 0.000 0.952 16 V HN 0.551 nan 8.190 nan 0.000 0.485 17 K N 3.316 123.546 120.400 -0.284 0.000 2.168 17 K HA 0.448 4.769 4.320 0.000 0.000 0.239 17 K C -0.895 175.517 176.600 -0.313 0.000 0.999 17 K CA -0.722 55.390 56.287 -0.292 0.000 0.900 17 K CB 1.423 33.639 32.500 -0.473 0.000 1.111 17 K HN 0.592 nan 8.250 nan 0.000 0.452 18 Y N 1.958 122.035 120.300 -0.372 0.000 2.363 18 Y HA 0.086 4.636 4.550 0.000 0.000 0.325 18 Y C 1.138 176.899 175.900 -0.232 0.000 0.984 18 Y CA -0.483 57.486 58.100 -0.219 0.000 1.248 18 Y CB 1.008 39.456 38.460 -0.019 0.000 1.116 18 Y HN 0.614 nan 8.280 nan 0.000 0.470 19 Q N 4.316 123.711 119.800 -0.674 0.000 2.369 19 Q HA 0.251 4.591 4.340 0.000 0.000 0.206 19 Q C 1.192 177.098 176.000 -0.157 0.000 0.963 19 Q CA 0.744 56.346 55.803 -0.334 0.000 0.894 19 Q CB 0.151 28.794 28.738 -0.159 0.000 0.965 19 Q HN 0.931 nan 8.270 nan 0.000 0.475 20 G N 1.272 109.526 108.800 -0.911 0.000 2.566 20 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 20 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 20 G C 0.250 174.988 174.900 -0.270 0.000 1.225 20 G CA 0.223 44.913 45.100 -0.683 0.000 0.966 20 G HN 0.378 nan 8.290 nan 0.000 0.560 21 S N -0.363 115.272 115.700 -0.107 0.000 2.679 21 S HA 0.347 4.817 4.470 0.000 0.000 0.233 21 S C 0.422 175.013 174.600 -0.014 0.000 0.951 21 S CA 0.563 58.725 58.200 -0.064 0.000 0.973 21 S CB -0.345 62.828 63.200 -0.045 0.000 0.778 21 S HN 1.126 nan 8.310 nan 0.000 0.477 22 c N 1.798 120.417 118.600 0.032 0.000 2.298 22 c HA 0.723 5.293 4.570 0.000 0.000 0.323 22 c C 1.224 175.400 174.090 0.144 0.000 1.284 22 c CA -0.798 55.581 56.329 0.084 0.000 1.577 22 c CB -0.335 42.235 42.510 0.099 0.000 2.249 22 c HN 0.494 nan 8.230 nan 0.000 0.497 23 G N 4.550 113.431 108.800 0.134 0.000 3.197 23 G HA2 0.433 4.393 3.960 0.000 0.000 0.257 23 G HA3 0.433 4.393 3.960 0.000 0.000 0.257 23 G C 0.684 175.726 174.900 0.237 0.000 0.835 23 G CA 0.447 45.654 45.100 0.179 0.000 2.001 23 G HN 1.392 nan 8.290 nan 0.000 0.625 24 A N 0.897 123.826 122.820 0.182 0.000 2.630 24 A HA 0.415 4.735 4.320 0.000 0.000 0.290 24 A C 2.126 179.590 177.584 -0.200 0.000 1.267 24 A CA 0.589 52.583 52.037 -0.073 0.000 0.950 24 A CB -0.110 18.822 19.000 -0.112 0.000 1.144 24 A HN 0.720 nan 8.150 nan 0.000 0.527 25 S N 0.484 116.185 115.700 0.003 0.000 2.383 25 S HA -0.231 4.239 4.470 0.000 0.000 0.229 25 S C 1.909 176.386 174.600 -0.205 0.000 1.030 25 S CA 1.367 59.485 58.200 -0.138 0.000 1.002 25 S CB -0.935 62.002 63.200 -0.439 0.000 0.829 25 S HN 0.938 nan 8.310 nan 0.000 0.467 26 W N 2.302 123.479 121.300 -0.204 0.000 2.342 26 W HA 0.075 4.735 4.660 0.000 0.000 0.297 26 W C 2.153 178.521 176.519 -0.251 0.000 1.213 26 W CA 0.859 58.061 57.345 -0.238 0.000 1.251 26 W CB -1.316 27.989 29.460 -0.259 0.000 1.136 26 W HN 0.452 nan 8.180 nan 0.000 0.526 27 A N 0.754 122.778 122.820 -1.328 0.000 1.897 27 A HA -0.026 4.294 4.320 0.000 0.000 0.215 27 A C 1.907 179.005 177.584 -0.809 0.000 1.181 27 A CA 1.273 52.488 52.037 -1.370 0.000 0.620 27 A CB -1.372 16.587 19.000 -1.733 0.000 0.821 27 A HN 0.221 nan 8.150 nan 0.000 0.443 28 F N -0.051 119.570 119.950 -0.548 0.000 2.186 28 F HA -0.112 4.415 4.527 0.000 0.000 0.299 28 F C 2.951 178.584 175.800 -0.278 0.000 1.090 28 F CA 1.376 59.142 58.000 -0.390 0.000 1.307 28 F CB -0.252 38.511 39.000 -0.395 0.000 1.019 28 F HN 0.269 nan 8.300 nan 0.000 0.489 29 S N 0.138 115.776 115.700 -0.103 0.000 2.356 29 S HA -0.211 4.259 4.470 0.000 0.000 0.223 29 S C 2.311 176.892 174.600 -0.033 0.000 1.032 29 S CA 1.272 59.425 58.200 -0.077 0.000 1.005 29 S CB -0.561 62.578 63.200 -0.101 0.000 0.867 29 S HN 0.299 nan 8.310 nan 0.000 0.449 30 A N 1.421 124.166 122.820 -0.126 0.000 1.858 30 A HA -0.038 4.282 4.320 0.000 0.000 0.216 30 A C 2.495 180.148 177.584 0.115 0.000 1.190 30 A CA 2.163 54.150 52.037 -0.084 0.000 0.617 30 A CB -1.392 17.368 19.000 -0.401 0.000 0.827 30 A HN 1.009 nan 8.150 nan 0.000 0.443 31 V N -1.572 118.313 119.914 -0.048 0.000 2.407 31 V HA -0.058 4.062 4.120 0.000 0.000 0.248 31 V C 2.364 178.474 176.094 0.028 0.000 1.055 31 V CA 2.096 64.384 62.300 -0.020 0.000 1.049 31 V CB -1.851 29.900 31.823 -0.121 0.000 0.662 31 V HN 0.430 nan 8.190 nan 0.000 0.455 32 G N 0.109 108.925 108.800 0.027 0.000 2.440 32 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 32 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 32 G C 1.737 176.665 174.900 0.046 0.000 1.154 32 G CA 1.354 46.477 45.100 0.038 0.000 0.767 32 G HN 0.911 nan 8.290 nan 0.000 0.552 33 A N 0.162 123.036 122.820 0.089 0.000 1.930 33 A HA 0.117 4.437 4.320 0.000 0.000 0.217 33 A C 2.327 179.921 177.584 0.016 0.000 1.175 33 A CA 1.578 53.661 52.037 0.077 0.000 0.627 33 A CB -0.368 18.756 19.000 0.206 0.000 0.815 33 A HN 0.402 nan 8.150 nan 0.000 0.443 34 L N -0.047 121.210 121.223 0.056 0.000 2.156 34 L HA -0.036 4.304 4.340 0.000 0.000 0.208 34 L C 2.076 178.943 176.870 -0.006 0.000 1.095 34 L CA 1.977 56.820 54.840 0.006 0.000 0.770 34 L CB -0.587 41.505 42.059 0.055 0.000 0.914 34 L HN 0.496 nan 8.230 nan 0.000 0.439 35 E N -0.450 119.756 120.200 0.010 0.000 2.085 35 E HA -0.251 4.099 4.350 0.000 0.000 0.194 35 E C 2.202 178.792 176.600 -0.016 0.000 0.994 35 E CA 1.336 57.742 56.400 0.009 0.000 0.801 35 E CB -0.299 29.416 29.700 0.025 0.000 0.743 35 E HN 0.635 nan 8.360 nan 0.000 0.453 36 A N 0.945 123.734 122.820 -0.051 0.000 1.933 36 A HA -0.216 4.104 4.320 0.000 0.000 0.218 36 A C 2.081 179.580 177.584 -0.141 0.000 1.175 36 A CA 1.190 53.154 52.037 -0.121 0.000 0.628 36 A CB -0.244 18.612 19.000 -0.239 0.000 0.814 36 A HN 0.115 nan 8.150 nan 0.000 0.444 37 Q N -0.973 118.756 119.800 -0.118 0.000 2.123 37 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 37 Q C 2.089 178.058 176.000 -0.052 0.000 0.966 37 Q CA 1.166 56.910 55.803 -0.098 0.000 0.845 37 Q CB -0.618 28.070 28.738 -0.083 0.000 0.907 37 Q HN 0.588 nan 8.270 nan 0.000 0.439 38 L N 1.468 122.672 121.223 -0.031 0.000 2.083 38 L HA -0.150 4.190 4.340 0.000 0.000 0.209 38 L C 2.229 179.099 176.870 0.000 0.000 1.083 38 L CA 1.795 56.631 54.840 -0.007 0.000 0.752 38 L CB -0.354 41.710 42.059 0.008 0.000 0.899 38 L HN -0.003 nan 8.230 nan 0.000 0.433 39 K N -0.710 119.688 120.400 -0.004 0.000 2.057 39 K HA -0.097 4.223 4.320 0.000 0.000 0.206 39 K C 2.077 178.684 176.600 0.012 0.000 1.050 39 K CA 1.172 57.467 56.287 0.013 0.000 0.935 39 K CB -0.346 32.167 32.500 0.022 0.000 0.715 39 K HN 0.246 nan 8.250 nan 0.000 0.439 40 L N 1.674 122.889 121.223 -0.013 0.000 2.079 40 L HA -0.168 4.172 4.340 0.000 0.000 0.210 40 L C 2.450 179.324 176.870 0.008 0.000 1.081 40 L CA 1.749 56.586 54.840 -0.004 0.000 0.752 40 L CB -0.780 41.250 42.059 -0.049 0.000 0.896 40 L HN 0.195 nan 8.230 nan 0.000 0.433 41 K N -1.181 119.219 120.400 0.000 0.000 2.044 41 K HA -0.084 4.236 4.320 0.000 0.000 0.204 41 K C 1.883 178.491 176.600 0.014 0.000 1.045 41 K CA 1.539 57.830 56.287 0.006 0.000 0.951 41 K CB 0.095 32.595 32.500 0.001 0.000 0.738 41 K HN 0.434 nan 8.250 nan 0.000 0.443 42 T N -3.802 110.761 114.554 0.016 0.000 3.022 42 T HA 0.217 4.567 4.350 0.000 0.000 0.250 42 T C 1.303 176.018 174.700 0.025 0.000 1.060 42 T CA 0.585 62.697 62.100 0.020 0.000 1.013 42 T CB 0.597 69.478 68.868 0.022 0.000 0.982 42 T HN 0.405 nan 8.240 nan 0.000 0.508 43 G N 1.519 110.336 108.800 0.028 0.000 2.184 43 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 43 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 43 G C -0.049 174.873 174.900 0.036 0.000 0.975 43 G CA 0.304 45.425 45.100 0.034 0.000 0.642 43 G HN 0.669 nan 8.290 nan 0.000 0.536 44 K N -0.181 120.239 120.400 0.034 0.000 2.185 44 K HA 0.618 4.939 4.320 0.000 0.000 0.269 44 K C -0.596 176.028 176.600 0.039 0.000 0.987 44 K CA -0.943 55.366 56.287 0.037 0.000 0.865 44 K CB 2.024 34.546 32.500 0.036 0.000 1.090 44 K HN 0.085 nan 8.250 nan 0.000 0.450 45 L N 4.463 125.714 121.223 0.045 0.000 2.257 45 L HA 0.398 4.738 4.340 0.000 0.000 0.290 45 L C -1.080 175.820 176.870 0.050 0.000 1.044 45 L CA -0.329 54.540 54.840 0.049 0.000 0.810 45 L CB 1.321 43.415 42.059 0.058 0.000 1.193 45 L HN 0.411 nan 8.230 nan 0.000 0.425 46 V N 4.597 124.540 119.914 0.049 0.000 2.777 46 V HA 0.530 4.650 4.120 0.000 0.000 0.306 46 V C -0.387 175.737 176.094 0.050 0.000 1.112 46 V CA -0.331 61.999 62.300 0.051 0.000 0.917 46 V CB 2.483 34.337 31.823 0.052 0.000 1.018 46 V HN 0.808 nan 8.190 nan 0.000 0.426 47 S N 7.197 122.929 115.700 0.054 0.000 2.516 47 S HA 0.522 4.992 4.470 0.000 0.000 0.282 47 S C -0.139 174.486 174.600 0.041 0.000 1.286 47 S CA -0.164 58.066 58.200 0.051 0.000 1.066 47 S CB 0.247 63.484 63.200 0.062 0.000 0.884 47 S HN 0.608 nan 8.310 nan 0.000 0.491 48 L N 2.000 123.236 121.223 0.022 0.000 2.375 48 L HA 0.441 4.781 4.340 0.000 0.000 0.268 48 L C 0.808 177.651 176.870 -0.046 0.000 1.058 48 L CA -0.674 54.171 54.840 0.008 0.000 0.803 48 L CB 1.117 43.181 42.059 0.009 0.000 1.212 48 L HN 0.499 nan 8.230 nan 0.000 0.451 49 S N 0.616 116.281 115.700 -0.058 0.000 2.423 49 S HA 0.243 4.713 4.470 0.000 0.000 0.302 49 S C 0.980 175.392 174.600 -0.313 0.000 1.143 49 S CA -0.125 57.983 58.200 -0.154 0.000 1.080 49 S CB 0.734 63.836 63.200 -0.163 0.000 1.081 49 S HN 0.680 nan 8.310 nan 0.000 0.522 50 A N 4.613 127.174 122.820 -0.431 0.000 1.933 50 A HA -0.098 4.223 4.320 0.000 0.000 0.218 50 A C 2.073 179.310 177.584 -0.579 0.000 1.175 50 A CA 1.593 53.187 52.037 -0.739 0.000 0.628 50 A CB -0.725 17.367 19.000 -1.513 0.000 0.814 50 A HN 0.761 nan 8.150 nan 0.000 0.444 51 Q N 0.445 120.026 119.800 -0.365 0.000 2.124 51 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 51 Q C 1.819 177.434 176.000 -0.641 0.000 0.977 51 Q CA 2.095 57.696 55.803 -0.336 0.000 0.850 51 Q CB -0.629 27.999 28.738 -0.182 0.000 0.901 51 Q HN 0.828 nan 8.270 nan 0.000 0.429 52 N N -1.186 116.934 118.700 -0.967 0.000 2.104 52 N HA -0.175 4.565 4.740 0.000 0.000 0.190 52 N C 1.559 176.817 175.510 -0.420 0.000 1.024 52 N CA 1.149 53.706 53.050 -0.821 0.000 0.853 52 N CB -0.057 38.158 38.487 -0.453 0.000 1.008 52 N HN 0.273 nan 8.380 nan 0.000 0.424 53 L N 0.193 121.165 121.223 -0.418 0.000 2.027 53 L HA -0.118 4.222 4.340 0.000 0.000 0.206 53 L C 2.385 179.090 176.870 -0.276 0.000 1.074 53 L CA 0.639 55.236 54.840 -0.405 0.000 0.745 53 L CB -0.447 41.313 42.059 -0.498 0.000 0.898 53 L HN 0.078 nan 8.230 nan 0.000 0.433 54 V N 0.031 119.755 119.914 -0.317 0.000 2.332 54 V HA -0.307 3.813 4.120 0.000 0.000 0.248 54 V C 1.940 178.019 176.094 -0.026 0.000 1.055 54 V CA 2.024 64.268 62.300 -0.093 0.000 1.038 54 V CB -0.508 31.239 31.823 -0.127 0.000 0.651 54 V HN 0.466 nan 8.190 nan 0.000 0.450 55 D N -1.502 118.845 120.400 -0.088 0.000 2.249 55 D HA -0.021 4.620 4.640 0.000 0.000 0.205 55 D C 1.811 178.091 176.300 -0.033 0.000 0.962 55 D CA 1.240 55.236 54.000 -0.008 0.000 0.860 55 D CB 0.066 40.929 40.800 0.104 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N -0.841 117.650 118.600 -0.182 0.000 2.937 56 c HA 0.206 4.776 4.570 0.000 0.000 0.426 56 c C 1.423 175.189 174.090 -0.539 0.000 1.321 56 c CA -0.508 55.642 56.329 -0.298 0.000 2.082 56 c CB -0.072 42.233 42.510 -0.342 0.000 2.834 56 c HN 0.116 nan 8.230 nan 0.000 0.593 57 S N 2.252 117.513 115.700 -0.732 0.000 3.919 57 S HA 0.278 4.748 4.470 0.000 0.000 0.245 57 S C 0.819 175.398 174.600 -0.035 0.000 1.344 57 S CA 0.331 58.233 58.200 -0.496 0.000 0.896 57 S CB -0.566 62.353 63.200 -0.468 0.000 1.557 57 S HN 0.729 nan 8.310 nan 0.000 0.468 58 T N 0.892 115.505 114.554 0.098 0.000 2.235 58 T HA 0.296 4.646 4.350 0.000 0.000 0.194 58 T C 1.431 176.167 174.700 0.060 0.000 0.754 58 T CA -0.121 62.011 62.100 0.053 0.000 1.547 58 T CB -0.253 68.634 68.868 0.031 0.000 3.195 58 T HN 0.416 nan 8.240 nan 0.000 0.408 59 E N 1.016 121.228 120.200 0.020 0.000 2.285 59 E HA -0.037 4.314 4.350 0.000 0.000 0.194 59 E C 2.052 178.617 176.600 -0.057 0.000 0.997 59 E CA 0.493 56.881 56.400 -0.021 0.000 0.845 59 E CB -0.510 29.174 29.700 -0.027 0.000 0.782 59 E HN 0.352 nan 8.360 nan 0.000 0.491 60 K N 0.293 120.632 120.400 -0.102 0.000 2.283 60 K HA -0.055 4.265 4.320 0.000 0.000 0.202 60 K C 1.276 177.618 176.600 -0.430 0.000 1.048 60 K CA 1.102 57.219 56.287 -0.283 0.000 0.948 60 K CB -0.599 31.663 32.500 -0.397 0.000 0.742 60 K HN 0.468 nan 8.250 nan 0.000 0.458 61 Y N -0.633 119.654 120.300 -0.021 0.000 2.485 61 Y HA 0.316 4.866 4.550 0.000 0.000 0.260 61 Y C 1.650 177.523 175.900 -0.045 0.000 1.173 61 Y CA 0.018 58.102 58.100 -0.027 0.000 1.252 61 Y CB 0.531 38.980 38.460 -0.017 0.000 1.123 61 Y HN 0.298 nan 8.280 nan 0.000 0.524 62 G N 0.661 109.484 108.800 0.038 0.000 2.153 62 G HA2 -0.287 3.674 3.960 0.000 0.000 0.252 62 G HA3 -0.287 3.674 3.960 0.000 0.000 0.252 62 G C -0.179 174.697 174.900 -0.039 0.000 0.994 62 G CA 0.045 45.170 45.100 0.043 0.000 0.698 62 G HN 0.312 nan 8.290 nan 0.000 0.521 63 N N -0.266 118.336 118.700 -0.163 0.000 2.443 63 N HA 0.587 5.327 4.740 0.000 0.000 0.293 63 N C 0.556 175.903 175.510 -0.272 0.000 1.159 63 N CA -0.507 52.278 53.050 -0.440 0.000 0.904 63 N CB 1.185 39.233 38.487 -0.732 0.000 1.214 63 N HN 0.192 nan 8.380 nan 0.000 0.513 64 K N 0.335 120.557 120.400 -0.297 0.000 2.676 64 K HA 0.238 4.558 4.320 0.000 0.000 0.205 64 K C 0.723 177.316 176.600 -0.012 0.000 1.084 64 K CA -0.238 55.973 56.287 -0.125 0.000 1.057 64 K CB 0.561 32.984 32.500 -0.128 0.000 0.791 64 K HN 0.823 nan 8.250 nan 0.000 0.484 65 G N 1.352 110.216 108.800 0.106 0.000 2.620 65 G HA2 -0.413 3.548 3.960 0.000 0.000 0.315 65 G HA3 -0.413 3.548 3.960 0.000 0.000 0.315 65 G C 1.070 176.147 174.900 0.295 0.000 1.179 65 G CA 0.612 45.873 45.100 0.268 0.000 0.971 65 G HN 0.371 nan 8.290 nan 0.000 0.544 66 c N 1.875 120.563 118.600 0.147 0.000 2.522 66 c HA 0.223 4.793 4.570 0.000 0.000 0.271 66 c C 1.867 176.019 174.090 0.103 0.000 1.425 66 c CA 0.886 57.290 56.329 0.125 0.000 1.751 66 c CB -1.242 41.304 42.510 0.060 0.000 1.775 66 c HN 0.548 nan 8.230 nan 0.000 0.557 67 N N 0.619 119.359 118.700 0.067 0.000 2.273 67 N HA 0.294 5.034 4.740 0.000 0.000 0.231 67 N C 0.559 176.042 175.510 -0.046 0.000 1.134 67 N CA 0.674 53.730 53.050 0.011 0.000 0.856 67 N CB 0.750 39.225 38.487 -0.021 0.000 1.068 67 N HN 0.605 nan 8.380 nan 0.000 0.510 68 G N -0.815 107.980 108.800 -0.008 0.000 2.555 68 G HA2 0.247 4.207 3.960 0.000 0.000 0.686 68 G HA3 0.247 4.207 3.960 0.000 0.000 0.686 68 G C -0.499 173.917 174.900 -0.808 0.000 1.275 68 G CA -0.626 44.345 45.100 -0.214 0.000 0.871 68 G HN 0.460 nan 8.290 nan 0.000 0.603 69 G N -1.475 106.517 108.800 -1.347 0.000 2.428 69 G HA2 0.749 4.709 3.960 0.000 0.000 0.304 69 G HA3 0.749 4.709 3.960 0.000 0.000 0.304 69 G C -1.567 172.471 174.900 -1.438 0.000 1.303 69 G CA -0.461 43.474 45.100 -1.941 0.000 0.825 69 G HN 1.150 nan 8.290 nan 0.000 0.484 70 F N -0.136 119.369 119.950 -0.742 0.000 2.532 70 F HA 0.531 5.058 4.527 0.000 0.000 0.321 70 F C 1.364 177.036 175.800 -0.213 0.000 1.089 70 F CA -0.905 56.887 58.000 -0.347 0.000 0.926 70 F CB 2.435 41.248 39.000 -0.313 0.000 1.168 70 F HN 0.299 nan 8.300 nan 0.000 0.459 71 M N 0.409 119.993 119.600 -0.027 0.000 2.175 71 M HA -0.113 4.367 4.480 0.000 0.000 0.264 71 M C 2.280 178.111 176.300 -0.781 0.000 1.063 71 M CA 1.865 56.940 55.300 -0.375 0.000 1.119 71 M CB -0.725 31.660 32.600 -0.359 0.000 1.377 71 M HN 0.816 nan 8.290 nan 0.000 0.415 72 T N -2.527 111.753 114.554 -0.456 0.000 2.720 72 T HA -0.162 4.189 4.350 0.000 0.000 0.268 72 T C 1.841 176.205 174.700 -0.560 0.000 1.037 72 T CA 1.953 63.672 62.100 -0.634 0.000 1.144 72 T CB -1.320 67.323 68.868 -0.374 0.000 0.864 72 T HN 0.540 nan 8.240 nan 0.000 0.444 73 T N -0.497 113.915 114.554 -0.237 0.000 3.067 73 T HA 0.464 4.814 4.350 0.000 0.000 0.261 73 T C 2.226 176.870 174.700 -0.094 0.000 1.110 73 T CA 0.592 62.669 62.100 -0.040 0.000 1.113 73 T CB -0.491 68.439 68.868 0.103 0.000 0.917 73 T HN 0.503 nan 8.240 nan 0.000 0.499 74 A N 1.311 124.041 122.820 -0.151 0.000 1.873 74 A HA 0.172 4.492 4.320 0.000 0.000 0.215 74 A C 1.881 179.414 177.584 -0.084 0.000 1.186 74 A CA 1.006 52.990 52.037 -0.088 0.000 0.616 74 A CB -0.976 17.987 19.000 -0.062 0.000 0.823 74 A HN 0.452 nan 8.150 nan 0.000 0.442 75 F N -0.107 119.772 119.950 -0.118 0.000 2.102 75 F HA -0.153 4.374 4.527 0.000 0.000 0.298 75 F C 2.535 178.304 175.800 -0.051 0.000 1.105 75 F CA 1.522 59.455 58.000 -0.112 0.000 1.239 75 F CB -1.173 37.701 39.000 -0.209 0.000 0.991 75 F HN 0.264 nan 8.300 nan 0.000 0.474 76 Q N -0.377 119.497 119.800 0.124 0.000 2.135 76 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 76 Q C 2.134 178.183 176.000 0.081 0.000 0.981 76 Q CA 1.679 57.606 55.803 0.208 0.000 0.856 76 Q CB -0.921 28.005 28.738 0.312 0.000 0.902 76 Q HN 0.539 nan 8.270 nan 0.000 0.425 77 Y N -0.046 120.032 120.300 -0.370 0.000 2.165 77 Y HA -0.187 4.364 4.550 0.000 0.000 0.286 77 Y C 1.653 177.407 175.900 -0.243 0.000 1.155 77 Y CA 1.879 59.581 58.100 -0.662 0.000 1.164 77 Y CB -0.272 37.579 38.460 -1.016 0.000 0.978 77 Y HN 0.170 nan 8.280 nan 0.000 0.513 78 I N -0.194 120.174 120.570 -0.336 0.000 2.286 78 I HA -0.300 3.870 4.170 0.000 0.000 0.248 78 I C 2.313 178.276 176.117 -0.257 0.000 1.115 78 I CA 1.431 62.521 61.300 -0.349 0.000 1.392 78 I CB -0.408 37.562 38.000 -0.050 0.000 1.065 78 I HN 0.240 nan 8.210 nan 0.000 0.418 79 I N 0.749 121.256 120.570 -0.104 0.000 2.113 79 I HA -0.316 3.854 4.170 0.000 0.000 0.238 79 I C 2.171 178.238 176.117 -0.082 0.000 1.070 79 I CA 1.578 62.851 61.300 -0.045 0.000 1.332 79 I CB -0.491 37.541 38.000 0.054 0.000 1.044 79 I HN 0.218 nan 8.210 nan 0.000 0.402 80 D N 0.430 120.791 120.400 -0.065 0.000 2.097 80 D HA -0.214 4.426 4.640 0.000 0.000 0.195 80 D C 1.846 178.062 176.300 -0.140 0.000 0.989 80 D CA 1.414 55.395 54.000 -0.031 0.000 0.827 80 D CB -0.646 40.229 40.800 0.124 0.000 0.966 80 D HN 0.261 nan 8.370 nan 0.000 0.456 81 N N 0.553 119.028 118.700 -0.375 0.000 2.512 81 N HA -0.118 4.622 4.740 0.000 0.000 0.183 81 N C -0.255 175.051 175.510 -0.339 0.000 1.073 81 N CA 0.374 53.130 53.050 -0.490 0.000 0.911 81 N CB 0.017 37.832 38.487 -1.119 0.000 0.964 81 N HN -0.010 nan 8.380 nan 0.000 0.447 82 K N -1.588 118.669 120.400 -0.238 0.000 3.129 82 K HA -0.158 4.162 4.320 0.000 0.000 0.273 82 K C -0.095 176.444 176.600 -0.102 0.000 1.123 82 K CA 0.436 56.649 56.287 -0.123 0.000 0.800 82 K CB -1.875 30.592 32.500 -0.054 0.000 1.238 82 K HN 0.481 nan 8.250 nan 0.000 0.492 83 G N -0.127 108.558 108.800 -0.192 0.000 2.339 83 G HA2 0.418 4.378 3.960 0.000 0.000 0.302 83 G HA3 0.418 4.378 3.960 0.000 0.000 0.302 83 G C -1.875 172.950 174.900 -0.124 0.000 1.425 83 G CA -0.640 44.418 45.100 -0.069 0.000 0.899 83 G HN 0.133 nan 8.290 nan 0.000 0.619 84 I N 0.269 120.905 120.570 0.110 0.000 2.722 84 I HA 0.414 4.584 4.170 0.000 0.000 0.295 84 I C -1.090 175.222 176.117 0.325 0.000 1.161 84 I CA -0.974 60.452 61.300 0.209 0.000 1.032 84 I CB 2.065 40.127 38.000 0.103 0.000 1.244 84 I HN 0.514 nan 8.210 nan 0.000 0.421 85 D N 4.195 124.844 120.400 0.415 0.000 2.358 85 D HA 0.210 4.850 4.640 0.000 0.000 0.244 85 D C 0.021 176.432 176.300 0.186 0.000 1.163 85 D CA 0.095 54.279 54.000 0.307 0.000 0.945 85 D CB 1.335 42.361 40.800 0.378 0.000 1.152 85 D HN 0.554 nan 8.370 nan 0.000 0.451 86 S N -0.409 115.385 115.700 0.157 0.000 2.593 86 S HA 0.015 4.485 4.470 0.000 0.000 0.269 86 S C 0.873 175.528 174.600 0.091 0.000 1.334 86 S CA -0.510 57.752 58.200 0.103 0.000 1.015 86 S CB 1.353 64.607 63.200 0.090 0.000 0.912 86 S HN 0.412 nan 8.310 nan 0.000 0.541 87 D N 1.729 122.167 120.400 0.063 0.000 2.144 87 D HA -0.066 4.574 4.640 0.000 0.000 0.199 87 D C 2.052 178.396 176.300 0.073 0.000 0.984 87 D CA 1.656 55.695 54.000 0.064 0.000 0.834 87 D CB -0.484 40.351 40.800 0.060 0.000 0.955 87 D HN 0.704 nan 8.370 nan 0.000 0.465 88 A N 0.089 122.938 122.820 0.049 0.000 1.883 88 A HA -0.198 4.122 4.320 0.000 0.000 0.217 88 A C 2.360 179.923 177.584 -0.035 0.000 1.186 88 A CA 2.677 54.724 52.037 0.016 0.000 0.624 88 A CB -1.054 17.951 19.000 0.008 0.000 0.822 88 A HN 0.400 nan 8.150 nan 0.000 0.444 89 S N -3.313 112.346 115.700 -0.070 0.000 2.436 89 S HA -0.008 4.462 4.470 0.000 0.000 0.228 89 S C 0.623 175.172 174.600 -0.086 0.000 1.014 89 S CA 0.931 58.985 58.200 -0.243 0.000 0.950 89 S CB -0.212 62.763 63.200 -0.376 0.000 0.784 89 S HN 0.527 nan 8.310 nan 0.000 0.504 90 Y N 3.332 123.587 120.300 -0.075 0.000 2.511 90 Y HA 0.503 5.054 4.550 0.000 0.000 0.356 90 Y C -2.934 172.970 175.900 0.007 0.000 1.002 90 Y CA -3.680 54.404 58.100 -0.025 0.000 1.127 90 Y CB 0.729 39.201 38.460 0.020 0.000 1.137 90 Y HN 0.138 nan 8.280 nan 0.000 0.652 91 P HA 0.014 nan 4.420 nan 0.000 0.272 91 P C -0.837 176.585 177.300 0.204 0.000 1.230 91 P CA 0.030 63.237 63.100 0.179 0.000 0.788 91 P CB 1.160 32.930 31.700 0.117 0.000 0.949 92 Y N 1.976 122.314 120.300 0.063 0.000 2.336 92 Y HA 0.143 4.693 4.550 0.000 0.000 0.335 92 Y C 1.208 177.150 175.900 0.070 0.000 1.046 92 Y CA 0.295 58.423 58.100 0.046 0.000 1.198 92 Y CB 0.724 39.245 38.460 0.101 0.000 1.182 92 Y HN 0.186 nan 8.280 nan 0.000 0.502 93 K N 4.677 124.816 120.400 -0.434 0.000 2.374 93 K HA 0.312 4.632 4.320 0.000 0.000 0.202 93 K C 0.573 176.865 176.600 -0.513 0.000 1.040 93 K CA 0.468 56.557 56.287 -0.331 0.000 1.085 93 K CB 0.352 32.759 32.500 -0.155 0.000 0.873 93 K HN 0.803 nan 8.250 nan 0.000 0.539 94 A N 2.433 124.563 122.820 -1.149 0.000 2.783 94 A HA -0.208 4.112 4.320 0.000 0.000 0.292 94 A C 0.308 177.716 177.584 -0.293 0.000 1.495 94 A CA 1.630 53.232 52.037 -0.726 0.000 0.787 94 A CB -2.130 16.691 19.000 -0.299 0.000 1.017 94 A HN 0.530 nan 8.150 nan 0.000 0.516 95 M N -2.724 116.718 119.600 -0.263 0.000 2.644 95 M HA 0.592 5.073 4.480 0.000 0.000 0.273 95 M C -1.691 174.560 176.300 -0.081 0.000 1.253 95 M CA -0.928 54.300 55.300 -0.119 0.000 0.852 95 M CB 1.194 33.742 32.600 -0.087 0.000 1.708 95 M HN 0.081 nan 8.290 nan 0.000 0.471 96 D N 2.892 123.271 120.400 -0.034 0.000 2.343 96 D HA 0.337 4.977 4.640 0.000 0.000 0.255 96 D C -0.623 175.676 176.300 -0.001 0.000 1.187 96 D CA 0.347 54.343 54.000 -0.008 0.000 0.875 96 D CB 1.204 42.007 40.800 0.005 0.000 1.136 96 D HN 0.511 nan 8.370 nan 0.000 0.469 97 Q N 0.572 120.382 119.800 0.017 0.000 2.495 97 Q HA 0.567 4.907 4.340 0.000 0.000 0.283 97 Q C 0.193 176.224 176.000 0.052 0.000 1.097 97 Q CA -1.039 54.785 55.803 0.034 0.000 0.836 97 Q CB 0.958 29.729 28.738 0.055 0.000 1.426 97 Q HN 0.380 nan 8.270 nan 0.000 0.459 98 K N 0.167 120.597 120.400 0.050 0.000 2.355 98 K HA 0.167 4.487 4.320 0.000 0.000 0.270 98 K C -0.095 176.567 176.600 0.102 0.000 1.003 98 K CA -0.350 55.972 56.287 0.059 0.000 0.957 98 K CB 0.308 32.833 32.500 0.041 0.000 0.939 98 K HN 0.728 nan 8.250 nan 0.000 0.482 99 c N 2.596 121.266 118.600 0.116 0.000 2.648 99 c HA 0.194 4.764 4.570 0.000 0.000 0.406 99 c C 0.633 174.830 174.090 0.178 0.000 1.406 99 c CA 0.250 56.690 56.329 0.186 0.000 1.610 99 c CB -1.529 41.080 42.510 0.165 0.000 2.451 99 c HN 0.845 nan 8.230 nan 0.000 0.608 100 Q N 3.834 123.752 119.800 0.198 0.000 2.182 100 Q HA 0.149 4.489 4.340 0.000 0.000 0.270 100 Q C -0.571 175.412 176.000 -0.028 0.000 0.861 100 Q CA -0.314 55.454 55.803 -0.057 0.000 1.098 100 Q CB 0.323 28.842 28.738 -0.365 0.000 1.188 100 Q HN 0.889 nan 8.270 nan 0.000 0.464 101 Y N 1.745 122.176 120.300 0.218 0.000 2.717 101 Y HA -0.008 4.542 4.550 0.000 0.000 0.330 101 Y C -0.335 175.653 175.900 0.147 0.000 1.217 101 Y CA 0.334 58.603 58.100 0.283 0.000 1.506 101 Y CB 0.475 39.124 38.460 0.314 0.000 1.268 101 Y HN 0.024 nan 8.280 nan 0.000 0.561 102 D N 3.692 123.685 120.400 -0.678 0.000 2.549 102 D HA 0.141 4.781 4.640 0.000 0.000 0.251 102 D C 0.641 176.442 176.300 -0.832 0.000 1.153 102 D CA 0.092 53.773 54.000 -0.533 0.000 0.861 102 D CB 1.526 42.254 40.800 -0.119 0.000 1.207 102 D HN 0.645 nan 8.370 nan 0.000 0.543 103 S N 3.854 119.186 115.700 -0.613 0.000 2.419 103 S HA -0.203 4.267 4.470 0.000 0.000 0.235 103 S C 1.724 176.205 174.600 -0.198 0.000 1.019 103 S CA 0.660 58.701 58.200 -0.264 0.000 0.982 103 S CB -0.060 63.140 63.200 0.001 0.000 0.789 103 S HN 0.474 nan 8.310 nan 0.000 0.490 104 K N 0.799 121.031 120.400 -0.281 0.000 2.113 104 K HA -0.125 4.195 4.320 0.000 0.000 0.208 104 K C 0.645 176.980 176.600 -0.441 0.000 1.047 104 K CA 1.440 57.486 56.287 -0.402 0.000 0.928 104 K CB -0.284 31.855 32.500 -0.602 0.000 0.716 104 K HN 0.675 nan 8.250 nan 0.000 0.446 105 Y N 0.574 120.810 120.300 -0.108 0.000 2.571 105 Y HA 0.192 4.742 4.550 0.000 0.000 0.275 105 Y C 0.434 176.330 175.900 -0.008 0.000 1.179 105 Y CA -0.610 57.460 58.100 -0.050 0.000 1.242 105 Y CB 0.387 38.819 38.460 -0.047 0.000 1.126 105 Y HN -0.090 nan 8.280 nan 0.000 0.524 106 R N 1.291 121.845 120.500 0.089 0.000 2.538 106 R HA 0.140 4.480 4.340 0.000 0.000 0.282 106 R C 0.692 177.073 176.300 0.135 0.000 1.009 106 R CA 0.749 56.946 56.100 0.161 0.000 1.063 106 R CB 0.704 31.108 30.300 0.174 0.000 0.945 106 R HN 0.392 nan 8.270 nan 0.000 0.414 107 A N 3.502 126.407 122.820 0.141 0.000 2.192 107 A HA 0.401 4.721 4.320 0.000 0.000 0.208 107 A C 0.014 177.646 177.584 0.080 0.000 1.220 107 A CA 0.679 52.778 52.037 0.103 0.000 0.900 107 A CB 0.582 19.644 19.000 0.102 0.000 0.937 107 A HN 0.750 nan 8.150 nan 0.000 0.487 108 A N -1.805 121.065 122.820 0.085 0.000 2.609 108 A HA 0.732 5.052 4.320 0.000 0.000 0.291 108 A C -0.580 177.032 177.584 0.047 0.000 1.096 108 A CA -0.242 51.828 52.037 0.056 0.000 0.684 108 A CB 0.858 19.886 19.000 0.046 0.000 1.282 108 A HN 0.075 nan 8.150 nan 0.000 0.412 109 T N -0.355 114.213 114.554 0.022 0.000 2.901 109 T HA 0.600 4.951 4.350 0.000 0.000 0.293 109 T C -1.458 173.237 174.700 -0.009 0.000 1.084 109 T CA -0.231 61.871 62.100 0.003 0.000 1.008 109 T CB 1.461 70.332 68.868 0.006 0.000 1.170 109 T HN 1.346 nan 8.240 nan 0.000 0.509 110 C N 1.572 120.860 119.300 -0.020 0.000 2.446 110 C HA 0.605 5.065 4.460 0.000 0.000 0.329 110 C C 1.565 176.543 174.990 -0.020 0.000 1.166 110 C CA -0.339 58.664 59.018 -0.024 0.000 1.341 110 C CB 0.330 28.066 27.740 -0.006 0.000 1.970 110 C HN 0.969 nan 8.230 nan 0.000 0.452 111 S N 3.216 118.898 115.700 -0.029 0.000 2.388 111 S HA 0.090 4.560 4.470 0.000 0.000 0.223 111 S C 0.349 174.931 174.600 -0.031 0.000 1.034 111 S CA 0.718 58.902 58.200 -0.027 0.000 0.963 111 S CB -0.006 63.175 63.200 -0.031 0.000 0.827 111 S HN 0.885 nan 8.310 nan 0.000 0.481 112 K N -0.287 120.083 120.400 -0.049 0.000 2.578 112 K HA 0.489 4.809 4.320 0.000 0.000 0.287 112 K C -1.808 174.742 176.600 -0.084 0.000 1.010 112 K CA -1.067 55.170 56.287 -0.082 0.000 0.889 112 K CB 1.220 33.638 32.500 -0.137 0.000 1.514 112 K HN 0.225 nan 8.250 nan 0.000 0.424 113 Y N -1.899 118.290 120.300 -0.185 0.000 2.581 113 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 113 Y C -1.339 174.385 175.900 -0.294 0.000 1.036 113 Y CA -0.876 57.039 58.100 -0.308 0.000 1.042 113 Y CB 2.427 40.789 38.460 -0.163 0.000 1.289 113 Y HN 0.548 nan 8.280 nan 0.000 0.471 114 T N 2.435 116.741 114.554 -0.414 0.000 2.824 114 T HA 0.352 4.703 4.350 0.000 0.000 0.282 114 T C -1.043 173.560 174.700 -0.163 0.000 0.993 114 T CA -0.867 60.974 62.100 -0.432 0.000 0.967 114 T CB 1.371 69.811 68.868 -0.713 0.000 0.960 114 T HN 0.667 nan 8.240 nan 0.000 0.441 115 E N 2.276 122.477 120.200 0.002 0.000 2.231 115 E HA 0.516 4.866 4.350 0.000 0.000 0.277 115 E C -0.538 176.120 176.600 0.096 0.000 0.999 115 E CA -0.682 55.792 56.400 0.124 0.000 0.827 115 E CB 1.560 31.370 29.700 0.184 0.000 1.101 115 E HN 0.406 nan 8.360 nan 0.000 0.393 116 L N 3.348 124.646 121.223 0.125 0.000 2.344 116 L HA 0.458 4.798 4.340 0.000 0.000 0.272 116 L C -2.020 174.891 176.870 0.067 0.000 1.035 116 L CA -2.322 52.578 54.840 0.101 0.000 0.807 116 L CB 0.888 43.011 42.059 0.108 0.000 1.237 116 L HN 0.320 nan 8.230 nan 0.000 0.442 117 P HA -0.074 nan 4.420 nan 0.000 0.268 117 P C -0.892 176.417 177.300 0.016 0.000 1.205 117 P CA -0.112 63.019 63.100 0.052 0.000 0.771 117 P CB 0.335 32.067 31.700 0.052 0.000 0.858 118 Y N 2.003 122.225 120.300 -0.130 0.000 2.721 118 Y HA 0.215 4.765 4.550 0.000 0.000 0.329 118 Y C 1.765 177.583 175.900 -0.137 0.000 1.211 118 Y CA 2.046 60.004 58.100 -0.236 0.000 1.512 118 Y CB -0.369 37.923 38.460 -0.279 0.000 1.249 118 Y HN 0.849 nan 8.280 nan 0.000 0.549 119 G N 4.604 113.200 108.800 -0.340 0.000 2.184 119 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 119 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 119 G C 0.280 175.159 174.900 -0.036 0.000 0.975 119 G CA -0.031 44.975 45.100 -0.157 0.000 0.642 119 G HN 0.535 nan 8.290 nan 0.000 0.536 120 R N 1.004 121.488 120.500 -0.026 0.000 2.608 120 R HA 0.304 4.644 4.340 0.000 0.000 0.277 120 R C 1.187 177.512 176.300 0.042 0.000 1.341 120 R CA -0.067 56.046 56.100 0.022 0.000 1.199 120 R CB 0.108 30.425 30.300 0.029 0.000 1.156 120 R HN 0.627 nan 8.270 nan 0.000 0.558 121 E N 0.949 121.205 120.200 0.093 0.000 2.208 121 E HA -0.171 4.179 4.350 0.000 0.000 0.193 121 E C 1.020 177.754 176.600 0.223 0.000 0.988 121 E CA 1.174 57.712 56.400 0.230 0.000 0.828 121 E CB 0.302 30.200 29.700 0.329 0.000 0.763 121 E HN 0.533 nan 8.360 nan 0.000 0.478 122 D N 0.636 121.099 120.400 0.104 0.000 2.144 122 D HA -0.124 4.517 4.640 0.000 0.000 0.200 122 D C 1.956 178.294 176.300 0.064 0.000 0.978 122 D CA 0.760 54.793 54.000 0.055 0.000 0.833 122 D CB -0.389 40.427 40.800 0.025 0.000 0.961 122 D HN 0.076 nan 8.370 nan 0.000 0.470 123 V N 0.625 120.579 119.914 0.068 0.000 2.453 123 V HA -0.151 3.969 4.120 0.000 0.000 0.247 123 V C 2.574 178.715 176.094 0.079 0.000 1.048 123 V CA 0.957 63.297 62.300 0.067 0.000 1.049 123 V CB -0.546 31.312 31.823 0.059 0.000 0.672 123 V HN 0.133 nan 8.190 nan 0.000 0.457 124 L N 0.574 121.842 121.223 0.075 0.000 2.046 124 L HA -0.151 4.189 4.340 0.000 0.000 0.208 124 L C 2.406 179.378 176.870 0.170 0.000 1.077 124 L CA 2.130 56.989 54.840 0.032 0.000 0.747 124 L CB -0.809 41.136 42.059 -0.190 0.000 0.896 124 L HN 0.271 nan 8.230 nan 0.000 0.432 125 K N -0.410 120.169 120.400 0.298 0.000 2.009 125 K HA -0.288 4.032 4.320 0.000 0.000 0.210 125 K C 2.170 178.857 176.600 0.145 0.000 1.049 125 K CA 2.067 58.440 56.287 0.145 0.000 0.929 125 K CB -0.305 32.078 32.500 -0.194 0.000 0.714 125 K HN 0.505 nan 8.250 nan 0.000 0.440 126 E N -0.304 119.955 120.200 0.099 0.000 2.085 126 E HA -0.231 4.119 4.350 0.000 0.000 0.194 126 E C 1.762 178.427 176.600 0.108 0.000 0.994 126 E CA 1.221 57.682 56.400 0.101 0.000 0.801 126 E CB -0.150 29.592 29.700 0.070 0.000 0.743 126 E HN 0.465 nan 8.360 nan 0.000 0.453 127 A N 0.303 123.172 122.820 0.082 0.000 1.898 127 A HA -0.122 4.198 4.320 0.000 0.000 0.216 127 A C 2.391 179.986 177.584 0.018 0.000 1.181 127 A CA 1.383 53.408 52.037 -0.021 0.000 0.620 127 A CB -0.565 18.414 19.000 -0.034 0.000 0.819 127 A HN 0.225 nan 8.150 nan 0.000 0.442 128 V N -0.154 119.877 119.914 0.195 0.000 2.358 128 V HA -0.220 3.900 4.120 0.000 0.000 0.246 128 V C 3.036 179.443 176.094 0.521 0.000 1.047 128 V CA 1.870 64.399 62.300 0.382 0.000 1.035 128 V CB -1.215 30.948 31.823 0.567 0.000 0.658 128 V HN 0.616 nan 8.190 nan 0.000 0.452 129 A N 0.597 123.679 122.820 0.437 0.000 1.858 129 A HA -0.197 4.123 4.320 0.000 0.000 0.216 129 A C 2.011 179.772 177.584 0.296 0.000 1.190 129 A CA 2.139 54.371 52.037 0.325 0.000 0.617 129 A CB -0.538 18.630 19.000 0.281 0.000 0.827 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 N N -1.505 117.317 118.700 0.204 0.000 2.405 130 N HA 0.045 4.786 4.740 0.000 0.000 0.175 130 N C 1.346 176.911 175.510 0.092 0.000 1.051 130 N CA 0.979 54.112 53.050 0.139 0.000 0.899 130 N CB 0.184 38.719 38.487 0.080 0.000 1.000 130 N HN 0.333 nan 8.380 nan 0.000 0.451 131 K N -0.565 119.835 120.400 -0.001 0.000 2.325 131 K HA 0.410 4.731 4.320 0.000 0.000 0.203 131 K C 0.681 177.103 176.600 -0.297 0.000 1.128 131 K CA 0.572 56.736 56.287 -0.204 0.000 0.931 131 K CB 0.769 32.916 32.500 -0.589 0.000 1.125 131 K HN 0.176 nan 8.250 nan 0.000 0.487 132 G N -0.213 108.397 108.800 -0.318 0.000 2.362 132 G HA2 0.061 4.021 3.960 0.000 0.000 0.288 132 G HA3 0.061 4.021 3.960 0.000 0.000 0.288 132 G C -2.968 171.630 174.900 -0.504 0.000 1.305 132 G CA -1.184 43.432 45.100 -0.806 0.000 0.910 132 G HN -0.217 nan 8.290 nan 0.000 0.518 133 P HA 0.364 nan 4.420 nan 0.000 0.264 133 P C -0.216 177.052 177.300 -0.054 0.000 1.183 133 P CA -0.054 62.954 63.100 -0.153 0.000 0.763 133 P CB 0.984 32.616 31.700 -0.113 0.000 0.807 134 V N 3.549 123.488 119.914 0.042 0.000 2.495 134 V HA 0.214 4.335 4.120 0.000 0.000 0.298 134 V C 0.282 176.439 176.094 0.107 0.000 1.031 134 V CA -0.482 61.876 62.300 0.096 0.000 0.871 134 V CB 1.780 33.647 31.823 0.074 0.000 0.988 134 V HN 0.426 nan 8.190 nan 0.000 0.432 135 S N 3.860 119.666 115.700 0.177 0.000 2.510 135 S HA 0.474 4.944 4.470 0.000 0.000 0.279 135 S C -0.073 174.580 174.600 0.089 0.000 1.284 135 S CA -0.381 57.903 58.200 0.139 0.000 1.059 135 S CB 0.867 64.196 63.200 0.214 0.000 0.901 135 S HN 0.864 nan 8.310 nan 0.000 0.491 136 V N 0.672 120.600 119.914 0.024 0.000 3.078 136 V HA 0.996 5.116 4.120 0.000 0.000 0.311 136 V C 0.207 176.297 176.094 -0.008 0.000 1.138 136 V CA -1.095 61.205 62.300 -0.001 0.000 1.007 136 V CB 1.584 33.360 31.823 -0.078 0.000 1.045 136 V HN 0.790 nan 8.190 nan 0.000 0.432 137 G N 0.812 109.628 108.800 0.026 0.000 2.367 137 G HA2 0.693 4.653 3.960 0.000 0.000 0.314 137 G HA3 0.693 4.653 3.960 0.000 0.000 0.314 137 G C -0.473 174.424 174.900 -0.006 0.000 1.130 137 G CA -0.131 44.982 45.100 0.023 0.000 0.864 137 G HN 1.869 nan 8.290 nan 0.000 0.486 138 V N -0.747 119.149 119.914 -0.029 0.000 3.040 138 V HA 0.646 4.766 4.120 0.000 0.000 0.312 138 V C -0.969 175.069 176.094 -0.093 0.000 1.115 138 V CA -1.349 60.913 62.300 -0.063 0.000 0.998 138 V CB 2.222 33.989 31.823 -0.092 0.000 1.042 138 V HN 0.540 nan 8.190 nan 0.000 0.433 139 D N 2.272 122.615 120.400 -0.096 0.000 2.352 139 D HA 0.608 5.248 4.640 0.000 0.000 0.245 139 D C 0.609 176.777 176.300 -0.220 0.000 1.224 139 D CA 0.491 54.447 54.000 -0.074 0.000 0.879 139 D CB 1.427 42.248 40.800 0.034 0.000 1.057 139 D HN 0.960 nan 8.370 nan 0.000 0.491 140 A N 4.619 127.234 122.820 -0.341 0.000 2.390 140 A HA 0.133 4.453 4.320 0.000 0.000 0.232 140 A C 1.127 178.627 177.584 -0.140 0.000 1.233 140 A CA -0.286 51.342 52.037 -0.682 0.000 0.907 140 A CB 0.162 18.593 19.000 -0.949 0.000 0.967 140 A HN 0.474 nan 8.150 nan 0.000 0.512 141 R N 1.302 121.733 120.500 -0.114 0.000 4.556 141 R HA 0.275 4.616 4.340 0.000 0.000 0.197 141 R C -1.271 174.735 176.300 -0.490 0.000 1.791 141 R CA 0.160 56.152 56.100 -0.179 0.000 1.526 141 R CB -0.517 29.659 30.300 -0.206 0.000 1.410 141 R HN 0.563 nan 8.270 nan 0.000 0.826 142 H N -1.585 117.518 119.070 0.055 0.000 3.083 142 H HA 0.136 4.692 4.556 0.000 0.000 0.339 142 H C -2.049 173.127 175.328 -0.254 0.000 1.020 142 H CA -1.761 54.285 56.048 -0.003 0.000 1.360 142 H CB 1.989 31.800 29.762 0.082 0.000 1.811 142 H HN -0.030 nan 8.280 nan 0.000 0.493 143 P HA -0.275 nan 4.420 nan 0.000 0.217 143 P C 1.596 178.560 177.300 -0.559 0.000 1.151 143 P CA 2.187 64.718 63.100 -0.949 0.000 0.849 143 P CB 0.259 31.804 31.700 -0.259 0.000 0.787 144 S N -1.561 114.105 115.700 -0.056 0.000 2.387 144 S HA -0.250 4.220 4.470 0.000 0.000 0.230 144 S C 1.901 176.687 174.600 0.309 0.000 1.035 144 S CA 1.160 59.480 58.200 0.199 0.000 1.014 144 S CB -1.809 61.588 63.200 0.327 0.000 0.836 144 S HN 0.073 nan 8.310 nan 0.000 0.466 145 F N 3.284 123.276 119.950 0.070 0.000 2.075 145 F HA -0.008 4.519 4.527 0.000 0.000 0.297 145 F C 1.929 177.892 175.800 0.272 0.000 1.113 145 F CA 1.706 59.641 58.000 -0.109 0.000 1.218 145 F CB -0.572 38.401 39.000 -0.044 0.000 0.984 145 F HN 0.321 nan 8.300 nan 0.000 0.472 146 F N -1.423 118.859 119.950 0.554 0.000 2.661 146 F HA 0.118 4.646 4.527 0.000 0.000 0.298 146 F C 1.185 177.195 175.800 0.350 0.000 1.137 146 F CA 0.345 58.669 58.000 0.540 0.000 1.454 146 F CB -1.396 37.761 39.000 0.262 0.000 1.103 146 F HN -0.088 nan 8.300 nan 0.000 0.577 147 L N -0.284 121.117 121.223 0.297 0.000 2.558 147 L HA 0.111 4.451 4.340 0.000 0.000 0.225 147 L C 0.264 177.216 176.870 0.137 0.000 1.128 147 L CA -0.412 54.564 54.840 0.228 0.000 0.868 147 L CB -1.605 40.531 42.059 0.129 0.000 1.006 147 L HN 0.312 nan 8.230 nan 0.000 0.454 148 Y N 0.562 120.856 120.300 -0.010 0.000 2.805 148 Y HA -0.127 4.423 4.550 0.000 0.000 0.331 148 Y C 1.396 177.160 175.900 -0.227 0.000 1.241 148 Y CA 0.478 58.501 58.100 -0.128 0.000 1.546 148 Y CB 0.360 38.635 38.460 -0.308 0.000 1.248 148 Y HN 0.006 nan 8.280 nan 0.000 0.559 149 R N 2.893 122.919 120.500 -0.790 0.000 2.140 149 R HA 0.217 4.557 4.340 0.000 0.000 0.200 149 R C -0.107 175.635 176.300 -0.930 0.000 1.069 149 R CA 0.977 56.675 56.100 -0.670 0.000 1.088 149 R CB -0.473 29.629 30.300 -0.329 0.000 1.012 149 R HN 0.726 nan 8.270 nan 0.000 0.500 150 S N -2.188 112.894 115.700 -1.031 0.000 2.615 150 S HA 0.627 5.098 4.470 0.000 0.000 0.268 150 S C 0.132 174.564 174.600 -0.280 0.000 1.146 150 S CA -0.148 57.692 58.200 -0.601 0.000 0.818 150 S CB 1.677 64.709 63.200 -0.281 0.000 1.111 150 S HN 0.597 nan 8.310 nan 0.000 0.465 151 G N -0.398 108.375 108.800 -0.044 0.000 2.568 151 G HA2 0.017 3.977 3.960 0.000 0.000 0.222 151 G HA3 0.017 3.977 3.960 0.000 0.000 0.222 151 G C -0.870 174.146 174.900 0.192 0.000 1.321 151 G CA -0.389 44.743 45.100 0.054 0.000 0.893 151 G HN 1.766 nan 8.290 nan 0.000 0.569 152 V N 0.910 120.926 119.914 0.169 0.000 2.383 152 V HA 0.481 4.601 4.120 0.000 0.000 0.275 152 V C 0.084 176.347 176.094 0.282 0.000 1.036 152 V CA -0.382 62.035 62.300 0.196 0.000 0.889 152 V CB 1.210 33.125 31.823 0.153 0.000 0.985 152 V HN 0.825 nan 8.190 nan 0.000 0.459 153 Y N 6.368 126.769 120.300 0.169 0.000 2.359 153 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 153 Y C -0.803 175.223 175.900 0.211 0.000 1.058 153 Y CA -0.483 57.728 58.100 0.185 0.000 1.244 153 Y CB 0.507 38.980 38.460 0.022 0.000 1.187 153 Y HN 0.639 nan 8.280 nan 0.000 0.510 154 Y N 5.541 125.539 120.300 -0.502 0.000 2.396 154 Y HA 0.460 5.010 4.550 0.000 0.000 0.332 154 Y C -1.753 173.854 175.900 -0.488 0.000 1.034 154 Y CA -0.965 56.794 58.100 -0.569 0.000 1.057 154 Y CB 1.342 39.560 38.460 -0.404 0.000 1.220 154 Y HN 0.636 nan 8.280 nan 0.000 0.440 155 E N 8.379 128.071 120.200 -0.847 0.000 2.255 155 E HA 0.488 4.839 4.350 0.000 0.000 0.256 155 E C -2.577 173.624 176.600 -0.665 0.000 0.887 155 E CA -2.881 53.129 56.400 -0.651 0.000 0.782 155 E CB 1.927 31.321 29.700 -0.510 0.000 1.214 155 E HN 0.401 nan 8.360 nan 0.000 0.417 156 P HA -0.168 nan 4.420 nan 0.000 0.216 156 P C 0.706 177.888 177.300 -0.196 0.000 1.150 156 P CA 1.518 64.443 63.100 -0.292 0.000 0.843 156 P CB 0.241 31.897 31.700 -0.073 0.000 0.787 157 S N -3.152 112.427 115.700 -0.201 0.000 2.593 157 S HA 0.035 4.505 4.470 0.000 0.000 0.217 157 S C 0.868 175.348 174.600 -0.200 0.000 0.966 157 S CA -0.433 57.703 58.200 -0.108 0.000 0.914 157 S CB -1.474 61.740 63.200 0.022 0.000 0.776 157 S HN 0.059 nan 8.310 nan 0.000 0.523 158 c N 3.902 122.216 118.600 -0.477 0.000 2.657 158 c HA 0.514 5.084 4.570 0.000 0.000 0.420 158 c C 1.376 175.357 174.090 -0.181 0.000 1.323 158 c CA 0.189 56.222 56.329 -0.493 0.000 1.894 158 c CB -0.278 41.831 42.510 -0.667 0.000 2.681 158 c HN 0.740 nan 8.230 nan 0.000 0.613 159 T N 2.025 116.560 114.554 -0.032 0.000 2.949 159 T HA 0.357 4.707 4.350 0.000 0.000 0.287 159 T C 0.329 175.032 174.700 0.004 0.000 1.034 159 T CA -0.543 61.565 62.100 0.014 0.000 1.018 159 T CB 1.255 70.167 68.868 0.073 0.000 1.135 159 T HN 0.712 nan 8.240 nan 0.000 0.532 160 Q N 0.015 119.844 119.800 0.049 0.000 2.403 160 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 160 Q C -0.221 175.847 176.000 0.112 0.000 0.932 160 Q CA 0.195 56.032 55.803 0.058 0.000 0.945 160 Q CB -0.147 28.662 28.738 0.117 0.000 1.045 160 Q HN 0.625 nan 8.270 nan 0.000 0.511 161 N N 0.958 119.733 118.700 0.125 0.000 2.414 161 N HA 0.187 4.927 4.740 0.000 0.000 0.256 161 N C -0.669 174.908 175.510 0.112 0.000 1.029 161 N CA -0.418 52.727 53.050 0.160 0.000 0.948 161 N CB 1.628 40.193 38.487 0.130 0.000 1.102 161 N HN -0.050 nan 8.380 nan 0.000 0.496 162 V N 0.752 120.752 119.914 0.143 0.000 2.644 162 V HA 0.511 4.631 4.120 0.000 0.000 0.295 162 V C 0.273 176.395 176.094 0.047 0.000 1.053 162 V CA -0.502 61.851 62.300 0.088 0.000 0.987 162 V CB 1.552 33.453 31.823 0.131 0.000 1.006 162 V HN 0.911 nan 8.190 nan 0.000 0.472 163 N N 0.280 118.993 118.700 0.021 0.000 2.036 163 N HA 0.239 4.979 4.740 0.000 0.000 0.228 163 N C -0.386 175.165 175.510 0.067 0.000 1.368 163 N CA -0.236 52.822 53.050 0.014 0.000 0.846 163 N CB 0.047 38.536 38.487 0.004 0.000 1.145 163 N HN 0.928 nan 8.380 nan 0.000 0.502 164 H N -0.328 118.691 119.070 -0.085 0.000 2.966 164 H HA 0.639 5.195 4.556 0.000 0.000 0.347 164 H C -0.756 174.512 175.328 -0.101 0.000 1.048 164 H CA -0.742 55.245 56.048 -0.101 0.000 1.295 164 H CB 1.559 31.207 29.762 -0.190 0.000 1.744 164 H HN 0.227 nan 8.280 nan 0.000 0.513 165 G N 3.392 111.930 108.800 -0.437 0.000 2.353 165 G HA2 0.532 4.492 3.960 0.000 0.000 0.284 165 G HA3 0.532 4.492 3.960 0.000 0.000 0.284 165 G C -0.506 174.136 174.900 -0.430 0.000 1.172 165 G CA 0.162 45.081 45.100 -0.303 0.000 0.854 165 G HN 0.724 nan 8.290 nan 0.000 0.485 166 V N 0.611 120.385 119.914 -0.233 0.000 3.105 166 V HA 0.746 4.866 4.120 0.000 0.000 0.311 166 V C -0.790 175.260 176.094 -0.074 0.000 1.287 166 V CA -1.351 60.840 62.300 -0.183 0.000 1.066 166 V CB 1.907 33.656 31.823 -0.124 0.000 1.105 166 V HN 0.614 nan 8.190 nan 0.000 0.462 167 L N 1.327 122.531 121.223 -0.032 0.000 2.372 167 L HA 0.574 4.914 4.340 0.000 0.000 0.274 167 L C -0.998 175.931 176.870 0.098 0.000 0.988 167 L CA -0.729 54.131 54.840 0.033 0.000 0.833 167 L CB 1.956 44.036 42.059 0.035 0.000 1.236 167 L HN 0.691 nan 8.230 nan 0.000 0.410 168 V N 5.812 125.788 119.914 0.103 0.000 2.397 168 V HA 0.018 4.138 4.120 0.000 0.000 0.262 168 V C 1.056 177.311 176.094 0.268 0.000 1.047 168 V CA -0.036 62.377 62.300 0.187 0.000 1.003 168 V CB 1.140 33.014 31.823 0.084 0.000 1.037 168 V HN 0.692 nan 8.190 nan 0.000 0.480 169 V N 2.184 122.306 119.914 0.347 0.000 3.621 169 V HA 0.778 4.899 4.120 0.000 0.000 0.285 169 V C 0.705 177.081 176.094 0.470 0.000 1.346 169 V CA 0.769 63.315 62.300 0.409 0.000 1.104 169 V CB -0.122 31.931 31.823 0.383 0.000 0.913 169 V HN 0.903 nan 8.190 nan 0.000 0.432 170 G N -0.147 108.907 108.800 0.423 0.000 2.342 170 G HA2 0.576 4.536 3.960 0.000 0.000 0.297 170 G HA3 0.576 4.536 3.960 0.000 0.000 0.297 170 G C -1.643 173.502 174.900 0.408 0.000 1.313 170 G CA -0.140 45.120 45.100 0.267 0.000 0.830 170 G HN 0.944 nan 8.290 nan 0.000 0.506 171 Y N -2.488 117.889 120.300 0.130 0.000 2.689 171 Y HA 0.900 5.450 4.550 0.000 0.000 0.333 171 Y C 0.266 175.940 175.900 -0.376 0.000 1.208 171 Y CA -0.634 57.396 58.100 -0.116 0.000 1.055 171 Y CB 1.208 39.504 38.460 -0.274 0.000 1.304 171 Y HN 1.965 nan 8.280 nan 0.000 0.455 172 G N 0.096 108.526 108.800 -0.618 0.000 2.360 172 G HA2 0.426 4.386 3.960 0.000 0.000 0.276 172 G HA3 0.426 4.386 3.960 0.000 0.000 0.276 172 G C -2.477 171.836 174.900 -0.978 0.000 1.256 172 G CA -0.350 44.334 45.100 -0.694 0.000 0.890 172 G HN 1.282 nan 8.290 nan 0.000 0.486 173 D N -0.920 119.172 120.400 -0.514 0.000 2.756 173 D HA 0.428 5.068 4.640 0.000 0.000 0.226 173 D C -1.237 175.175 176.300 0.186 0.000 1.186 173 D CA -0.593 53.303 54.000 -0.174 0.000 0.845 173 D CB 2.395 43.122 40.800 -0.122 0.000 1.610 173 D HN 0.550 nan 8.370 nan 0.000 0.465 174 L N 1.859 123.248 121.223 0.278 0.000 2.283 174 L HA 0.263 4.603 4.340 0.000 0.000 0.281 174 L C -0.337 176.583 176.870 0.083 0.000 1.033 174 L CA -0.413 54.540 54.840 0.188 0.000 0.848 174 L CB -0.646 41.510 42.059 0.161 0.000 1.226 174 L HN 0.564 nan 8.230 nan 0.000 0.429 175 N N 3.941 122.670 118.700 0.049 0.000 2.714 175 N HA -0.241 4.499 4.740 0.000 0.000 0.252 175 N C 0.910 176.423 175.510 0.005 0.000 1.014 175 N CA 0.849 53.910 53.050 0.018 0.000 0.735 175 N CB -0.713 37.782 38.487 0.013 0.000 0.924 175 N HN 1.057 nan 8.380 nan 0.000 0.540 176 G N -1.052 107.747 108.800 -0.002 0.000 2.258 176 G HA2 -0.351 3.609 3.960 0.000 0.000 0.233 176 G HA3 -0.351 3.609 3.960 0.000 0.000 0.233 176 G C 0.017 174.900 174.900 -0.028 0.000 1.006 176 G CA 0.295 45.381 45.100 -0.023 0.000 0.620 176 G HN 0.411 nan 8.290 nan 0.000 0.511 177 K N 2.110 122.513 120.400 0.004 0.000 2.262 177 K HA 0.345 4.665 4.320 0.000 0.000 0.288 177 K C 0.152 176.772 176.600 0.034 0.000 1.090 177 K CA -0.165 56.129 56.287 0.011 0.000 0.918 177 K CB 0.681 33.205 32.500 0.040 0.000 1.139 177 K HN 0.490 nan 8.250 nan 0.000 0.462 178 E N 2.520 122.683 120.200 -0.062 0.000 2.392 178 E HA 0.024 4.374 4.350 0.000 0.000 0.264 178 E C -0.682 175.857 176.600 -0.101 0.000 1.024 178 E CA 0.160 56.454 56.400 -0.177 0.000 0.903 178 E CB 0.387 29.943 29.700 -0.240 0.000 0.963 178 E HN 0.384 nan 8.360 nan 0.000 0.432 179 Y N -0.683 119.521 120.300 -0.161 0.000 2.588 179 Y HA 0.526 5.076 4.550 0.000 0.000 0.343 179 Y C -1.596 174.190 175.900 -0.189 0.000 1.065 179 Y CA -1.801 56.236 58.100 -0.104 0.000 1.038 179 Y CB 0.591 39.077 38.460 0.042 0.000 1.297 179 Y HN 0.413 nan 8.280 nan 0.000 0.467 180 W N 3.110 124.650 121.300 0.401 0.000 2.390 180 W HA 0.554 5.214 4.660 0.000 0.000 0.312 180 W C -0.804 175.989 176.519 0.457 0.000 1.123 180 W CA -0.815 56.751 57.345 0.369 0.000 1.202 180 W CB 1.653 31.268 29.460 0.259 0.000 1.251 180 W HN 0.506 nan 8.180 nan 0.000 0.511 181 L N 5.571 127.206 121.223 0.688 0.000 2.295 181 L HA 0.436 4.776 4.340 0.000 0.000 0.288 181 L C -0.662 176.473 176.870 0.442 0.000 1.079 181 L CA -0.206 54.928 54.840 0.489 0.000 0.830 181 L CB 0.027 42.325 42.059 0.398 0.000 1.200 181 L HN 0.192 nan 8.230 nan 0.000 0.438 182 V N 5.755 125.901 119.914 0.387 0.000 2.417 182 V HA 0.371 4.491 4.120 0.000 0.000 0.291 182 V C 0.112 176.356 176.094 0.250 0.000 1.024 182 V CA -0.886 61.589 62.300 0.292 0.000 0.861 182 V CB 1.533 33.489 31.823 0.222 0.000 0.985 182 V HN 0.667 nan 8.190 nan 0.000 0.436 183 K N 4.641 125.114 120.400 0.120 0.000 2.276 183 K HA 0.331 4.652 4.320 0.000 0.000 0.285 183 K C -0.142 176.305 176.600 -0.254 0.000 1.062 183 K CA -0.149 55.984 56.287 -0.257 0.000 0.918 183 K CB 0.604 33.007 32.500 -0.162 0.000 1.055 183 K HN 0.827 nan 8.250 nan 0.000 0.477 184 N N 0.626 119.117 118.700 -0.348 0.000 2.502 184 N HA 0.159 4.900 4.740 0.000 0.000 0.280 184 N C -0.496 174.753 175.510 -0.434 0.000 1.223 184 N CA -0.656 52.152 53.050 -0.404 0.000 0.966 184 N CB 1.057 39.219 38.487 -0.541 0.000 1.203 184 N HN 0.533 nan 8.380 nan 0.000 0.565 185 S N 0.142 115.537 115.700 -0.509 0.000 2.525 185 S HA 0.250 4.721 4.470 0.000 0.000 0.242 185 S C -0.618 173.836 174.600 -0.244 0.000 1.164 185 S CA -0.775 57.105 58.200 -0.532 0.000 1.154 185 S CB -0.324 62.378 63.200 -0.830 0.000 0.875 185 S HN 0.570 nan 8.310 nan 0.000 0.482 186 W N 2.211 123.362 121.300 -0.248 0.000 2.926 186 W HA 0.586 5.246 4.660 0.000 0.000 0.419 186 W C 1.139 177.776 176.519 0.196 0.000 0.993 186 W CA -0.447 56.853 57.345 -0.074 0.000 2.025 186 W CB -0.423 28.911 29.460 -0.209 0.000 1.152 186 W HN 0.739 nan 8.180 nan 0.000 0.659 187 G N 0.257 109.224 108.800 0.278 0.000 2.796 187 G HA2 -0.311 3.649 3.960 0.000 0.000 0.571 187 G HA3 -0.311 3.649 3.960 0.000 0.000 0.571 187 G C 0.228 175.175 174.900 0.078 0.000 1.370 187 G CA -0.094 45.110 45.100 0.173 0.000 0.856 187 G HN 0.334 nan 8.290 nan 0.000 0.538 188 H N 0.057 119.186 119.070 0.099 0.000 2.524 188 H HA 0.081 4.637 4.556 0.000 0.000 0.282 188 H C 2.383 177.775 175.328 0.107 0.000 1.016 188 H CA 1.582 57.691 56.048 0.101 0.000 1.270 188 H CB 0.048 29.848 29.762 0.063 0.000 1.394 188 H HN 0.503 nan 8.280 nan 0.000 0.568 189 N N -0.196 118.628 118.700 0.206 0.000 2.412 189 N HA -0.011 4.729 4.740 0.000 0.000 0.184 189 N C -0.254 175.371 175.510 0.192 0.000 1.101 189 N CA -0.225 52.913 53.050 0.147 0.000 0.881 189 N CB 0.307 38.846 38.487 0.086 0.000 0.969 189 N HN 0.160 nan 8.380 nan 0.000 0.459 190 F N 1.782 121.818 119.950 0.143 0.000 2.427 190 F HA 0.366 4.894 4.527 0.000 0.000 0.352 190 F C 1.373 177.270 175.800 0.161 0.000 1.100 190 F CA 0.039 58.152 58.000 0.189 0.000 1.191 190 F CB 0.185 39.365 39.000 0.300 0.000 1.128 190 F HN 0.146 nan 8.300 nan 0.000 0.533 191 G N 5.305 113.648 108.800 -0.763 0.000 2.614 191 G HA2 -0.347 3.614 3.960 0.000 0.000 0.303 191 G HA3 -0.347 3.614 3.960 0.000 0.000 0.303 191 G C -0.174 174.601 174.900 -0.209 0.000 1.270 191 G CA 0.439 45.185 45.100 -0.590 0.000 0.988 191 G HN 0.795 nan 8.290 nan 0.000 0.551 192 E N 1.836 122.031 120.200 -0.009 0.000 1.964 192 E HA 0.379 4.729 4.350 0.000 0.000 0.264 192 E C -0.082 176.612 176.600 0.158 0.000 1.120 192 E CA 0.023 56.451 56.400 0.046 0.000 1.061 192 E CB 0.184 29.925 29.700 0.069 0.000 1.190 192 E HN 0.387 nan 8.360 nan 0.000 0.459 193 E N 0.870 121.152 120.200 0.136 0.000 2.320 193 E HA -0.254 4.096 4.350 0.000 0.000 0.234 193 E C 0.756 177.530 176.600 0.291 0.000 1.183 193 E CA 1.122 57.654 56.400 0.221 0.000 0.713 193 E CB -1.711 28.118 29.700 0.215 0.000 1.226 193 E HN 0.982 nan 8.360 nan 0.000 0.382 194 G N -1.765 107.159 108.800 0.207 0.000 2.232 194 G HA2 -0.339 3.621 3.960 0.000 0.000 0.226 194 G HA3 -0.339 3.621 3.960 0.000 0.000 0.226 194 G C -0.055 174.862 174.900 0.029 0.000 0.996 194 G CA 0.192 45.340 45.100 0.080 0.000 0.626 194 G HN 0.231 nan 8.290 nan 0.000 0.509 195 Y N -0.102 120.295 120.300 0.161 0.000 2.496 195 Y HA 0.795 5.345 4.550 0.000 0.000 0.331 195 Y C 0.427 176.391 175.900 0.107 0.000 1.140 195 Y CA -0.913 57.272 58.100 0.141 0.000 1.166 195 Y CB 1.721 40.235 38.460 0.091 0.000 1.249 195 Y HN 0.270 nan 8.280 nan 0.000 0.479 196 I N 1.982 122.668 120.570 0.192 0.000 2.582 196 I HA 0.495 4.665 4.170 0.000 0.000 0.292 196 I C -1.104 174.984 176.117 -0.049 0.000 1.066 196 I CA -0.904 60.292 61.300 -0.173 0.000 1.053 196 I CB 1.234 38.904 38.000 -0.551 0.000 1.241 196 I HN 0.583 nan 8.210 nan 0.000 0.421 197 R N 7.942 128.387 120.500 -0.092 0.000 2.198 197 R HA 0.539 4.880 4.340 0.000 0.000 0.339 197 R C -1.067 175.304 176.300 0.118 0.000 1.020 197 R CA -0.383 55.708 56.100 -0.015 0.000 0.864 197 R CB 1.209 31.299 30.300 -0.349 0.000 1.105 197 R HN 0.593 nan 8.270 nan 0.000 0.463 198 M N 1.809 121.596 119.600 0.311 0.000 2.436 198 M HA 0.356 4.836 4.480 0.000 0.000 0.331 198 M C 0.152 176.715 176.300 0.438 0.000 1.135 198 M CA -0.832 54.726 55.300 0.430 0.000 0.987 198 M CB 2.135 35.037 32.600 0.503 0.000 1.687 198 M HN 0.593 nan 8.290 nan 0.000 0.445 199 A N 3.122 126.142 122.820 0.333 0.000 2.580 199 A HA 0.070 4.391 4.320 0.000 0.000 0.244 199 A C 0.003 177.728 177.584 0.235 0.000 1.045 199 A CA 0.633 52.771 52.037 0.168 0.000 0.761 199 A CB -0.103 18.849 19.000 -0.080 0.000 0.962 199 A HN 0.900 nan 8.150 nan 0.000 0.512 200 R N 2.675 123.189 120.500 0.024 0.000 2.664 200 R HA 0.363 4.703 4.340 0.000 0.000 0.286 200 R C -0.202 176.051 176.300 -0.078 0.000 0.967 200 R CA -0.571 55.436 56.100 -0.155 0.000 0.933 200 R CB 0.501 30.298 30.300 -0.838 0.000 1.146 200 R HN 0.825 nan 8.270 nan 0.000 0.468 201 N N 2.484 121.188 118.700 0.007 0.000 2.725 201 N HA -0.163 4.578 4.740 0.000 0.000 0.251 201 N C -1.202 174.323 175.510 0.025 0.000 1.031 201 N CA 0.948 54.003 53.050 0.008 0.000 0.720 201 N CB -0.455 37.987 38.487 -0.075 0.000 0.930 201 N HN 0.642 nan 8.380 nan 0.000 0.543 202 K N -0.178 120.278 120.400 0.093 0.000 3.202 202 K HA 0.302 4.623 4.320 0.000 0.000 0.206 202 K C 0.822 177.527 176.600 0.175 0.000 1.142 202 K CA 0.240 56.587 56.287 0.100 0.000 0.979 202 K CB 0.290 32.838 32.500 0.080 0.000 0.863 202 K HN 0.401 nan 8.250 nan 0.000 0.479 203 G N 2.679 111.562 108.800 0.139 0.000 2.289 203 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 203 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 203 G C 0.126 175.113 174.900 0.144 0.000 1.089 203 G CA 0.353 45.532 45.100 0.132 0.000 0.939 203 G HN 0.533 nan 8.290 nan 0.000 0.499 204 N N -0.610 118.178 118.700 0.146 0.000 2.727 204 N HA -0.225 4.515 4.740 0.000 0.000 0.251 204 N C 0.182 175.769 175.510 0.129 0.000 1.040 204 N CA 1.406 54.516 53.050 0.099 0.000 0.712 204 N CB -1.724 36.757 38.487 -0.010 0.000 0.912 204 N HN 0.992 nan 8.380 nan 0.000 0.545 205 H N 0.504 119.651 119.070 0.130 0.000 3.004 205 H HA 0.097 4.653 4.556 0.000 0.000 0.316 205 H C 0.993 176.386 175.328 0.109 0.000 1.014 205 H CA 1.562 57.687 56.048 0.129 0.000 1.454 205 H CB 0.269 30.153 29.762 0.203 0.000 1.472 205 H HN 0.593 nan 8.280 nan 0.000 0.571 206 c N 3.109 121.471 118.600 -0.396 0.000 4.265 206 c HA -0.206 4.364 4.570 0.000 0.000 0.287 206 c C 1.615 175.658 174.090 -0.079 0.000 1.451 206 c CA 1.031 57.224 56.329 -0.226 0.000 1.966 206 c CB -2.423 40.005 42.510 -0.136 0.000 1.302 206 c HN 1.254 nan 8.230 nan 0.000 0.794 207 G N -0.438 108.322 108.800 -0.067 0.000 2.198 207 G HA2 -0.351 3.610 3.960 0.000 0.000 0.260 207 G HA3 -0.351 3.610 3.960 0.000 0.000 0.260 207 G C 0.564 175.388 174.900 -0.127 0.000 1.025 207 G CA 0.556 45.595 45.100 -0.102 0.000 0.769 207 G HN 1.005 nan 8.290 nan 0.000 0.507 208 I N -0.178 120.343 120.570 -0.082 0.000 2.264 208 I HA 0.048 4.218 4.170 0.000 0.000 0.248 208 I C 2.436 178.404 176.117 -0.248 0.000 1.111 208 I CA 2.367 63.586 61.300 -0.134 0.000 1.382 208 I CB 0.046 37.983 38.000 -0.105 0.000 1.060 208 I HN 0.428 nan 8.210 nan 0.000 0.418 209 A N -1.248 121.418 122.820 -0.258 0.000 2.423 209 A HA 0.187 4.507 4.320 0.000 0.000 0.246 209 A C 2.022 179.336 177.584 -0.450 0.000 1.278 209 A CA 0.349 52.209 52.037 -0.295 0.000 0.903 209 A CB -0.274 18.609 19.000 -0.196 0.000 0.997 209 A HN 0.371 nan 8.150 nan 0.000 0.510 210 S N -0.285 115.058 115.700 -0.596 0.000 2.345 210 S HA 0.036 4.506 4.470 0.000 0.000 0.220 210 S C 0.012 173.940 174.600 -1.121 0.000 1.031 210 S CA 1.147 58.624 58.200 -1.205 0.000 0.996 210 S CB -0.243 62.429 63.200 -0.879 0.000 0.882 210 S HN 0.552 nan 8.310 nan 0.000 0.445 211 F N 1.430 121.308 119.950 -0.120 0.000 2.646 211 F HA 0.411 4.938 4.527 0.000 0.000 0.336 211 F C -2.958 172.846 175.800 0.007 0.000 1.437 211 F CA -2.416 55.584 58.000 0.000 0.000 1.142 211 F CB 0.799 39.832 39.000 0.055 0.000 1.530 211 F HN -0.052 nan 8.300 nan 0.000 0.591 212 P HA 0.448 nan 4.420 nan 0.000 0.282 212 P C -0.466 176.950 177.300 0.192 0.000 1.249 212 P CA -0.286 62.876 63.100 0.104 0.000 0.806 212 P CB 1.699 33.415 31.700 0.027 0.000 0.984 213 S N 1.109 116.956 115.700 0.246 0.000 2.550 213 S HA 0.811 5.282 4.470 0.000 0.000 0.270 213 S C -1.530 173.297 174.600 0.377 0.000 1.145 213 S CA -0.803 57.580 58.200 0.304 0.000 0.852 213 S CB 1.218 64.642 63.200 0.373 0.000 1.119 213 S HN 0.538 nan 8.310 nan 0.000 0.465 214 Y N -1.330 119.054 120.300 0.141 0.000 2.513 214 Y HA 0.878 5.428 4.550 0.000 0.000 0.340 214 Y C -3.431 172.273 175.900 -0.326 0.000 1.055 214 Y CA -2.419 55.634 58.100 -0.079 0.000 1.020 214 Y CB 1.388 39.817 38.460 -0.052 0.000 1.301 214 Y HN 0.573 nan 8.280 nan 0.000 0.453 215 P HA 0.440 nan 4.420 nan 0.000 0.280 215 P C -1.278 175.915 177.300 -0.178 0.000 1.272 215 P CA -0.298 62.446 63.100 -0.593 0.000 0.819 215 P CB 2.322 33.502 31.700 -0.867 0.000 1.122 216 E N -0.208 119.906 120.200 -0.142 0.000 2.367 216 E HA 0.523 4.873 4.350 0.000 0.000 0.273 216 E C -0.444 176.123 176.600 -0.056 0.000 0.903 216 E CA -0.743 55.626 56.400 -0.052 0.000 0.764 216 E CB 1.954 31.650 29.700 -0.007 0.000 1.252 216 E HN 0.342 nan 8.360 nan 0.000 0.446 217 I N 0.000 120.549 120.570 -0.035 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 217 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494