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 1y45_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYAWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 H N 2.701 121.750 119.070 -0.037 0.000 5.418 2 H HA 0.068 4.626 4.556 0.002 0.000 0.141 2 H C -1.085 174.219 175.328 -0.039 0.000 0.625 2 H CA 0.880 56.908 56.048 -0.033 0.000 1.321 2 H CB -0.090 29.657 29.762 -0.025 0.000 1.478 2 H HN 0.492 nan 8.280 nan 0.000 0.998 3 L N 2.839 123.942 121.223 -0.200 0.000 2.309 3 L HA 0.160 4.501 4.340 0.002 0.000 0.282 3 L C 0.787 177.500 176.870 -0.261 0.000 1.036 3 L CA -0.542 54.178 54.840 -0.199 0.000 0.806 3 L CB 1.790 43.763 42.059 -0.142 0.000 1.220 3 L HN 0.272 nan 8.230 nan 0.000 0.429 4 T N 4.213 118.632 114.554 -0.225 0.000 2.910 4 T HA 0.144 4.495 4.350 0.002 0.000 0.293 4 T C -1.639 172.984 174.700 -0.128 0.000 1.015 4 T CA -1.115 60.873 62.100 -0.186 0.000 1.094 4 T CB 1.615 70.400 68.868 -0.139 0.000 0.968 4 T HN 0.400 nan 8.240 nan 0.000 0.521 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 1.588 178.848 177.300 -0.068 0.000 1.157 5 P CA 1.146 64.198 63.100 -0.080 0.000 0.880 5 P CB 0.146 31.808 31.700 -0.064 0.000 0.791 6 E N 0.101 120.265 120.200 -0.060 0.000 2.204 6 E HA -0.191 4.160 4.350 0.002 0.000 0.194 6 E C 1.720 178.286 176.600 -0.055 0.000 0.989 6 E CA 1.187 57.558 56.400 -0.048 0.000 0.824 6 E CB -0.885 28.792 29.700 -0.038 0.000 0.756 6 E HN 0.441 nan 8.360 nan 0.000 0.477 7 E N 1.309 121.465 120.200 -0.073 0.000 2.051 7 E HA -0.064 4.288 4.350 0.002 0.000 0.189 7 E C 2.065 178.602 176.600 -0.105 0.000 0.979 7 E CA 0.703 57.052 56.400 -0.084 0.000 0.803 7 E CB 0.012 29.655 29.700 -0.094 0.000 0.761 7 E HN 0.204 nan 8.360 nan 0.000 0.451 8 K N 0.708 121.042 120.400 -0.110 0.000 2.063 8 K HA -0.135 4.186 4.320 0.002 0.000 0.208 8 K C 2.378 178.922 176.600 -0.092 0.000 1.048 8 K CA 1.370 57.585 56.287 -0.119 0.000 0.928 8 K CB -0.241 32.193 32.500 -0.110 0.000 0.713 8 K HN -0.066 nan 8.250 nan 0.000 0.442 9 S N 0.464 116.125 115.700 -0.065 0.000 2.382 9 S HA -0.127 4.345 4.470 0.002 0.000 0.228 9 S C 2.053 176.642 174.600 -0.018 0.000 1.027 9 S CA 1.147 59.325 58.200 -0.037 0.000 0.991 9 S CB -0.202 62.979 63.200 -0.031 0.000 0.823 9 S HN 0.372 nan 8.310 nan 0.000 0.469 10 A N 0.680 123.485 122.820 -0.025 0.000 1.930 10 A HA 0.026 4.347 4.320 0.002 0.000 0.217 10 A C 2.323 179.940 177.584 0.054 0.000 1.175 10 A CA 1.666 53.708 52.037 0.009 0.000 0.627 10 A CB -0.931 18.067 19.000 -0.004 0.000 0.815 10 A HN 0.449 nan 8.150 nan 0.000 0.443 11 V N -0.498 119.384 119.914 -0.054 0.000 2.307 11 V HA -0.211 3.910 4.120 0.002 0.000 0.245 11 V C 2.765 178.907 176.094 0.080 0.000 1.045 11 V CA 2.486 64.686 62.300 -0.167 0.000 1.024 11 V CB -1.178 30.366 31.823 -0.464 0.000 0.651 11 V HN 0.590 nan 8.190 nan 0.000 0.449 12 T N 0.418 114.989 114.554 0.028 0.000 2.674 12 T HA -0.178 4.173 4.350 0.002 0.000 0.265 12 T C 2.046 176.837 174.700 0.151 0.000 1.039 12 T CA 1.760 63.914 62.100 0.090 0.000 1.150 12 T CB -0.467 68.413 68.868 0.020 0.000 0.864 12 T HN 0.560 nan 8.240 nan 0.000 0.427 13 A N 0.873 123.753 122.820 0.099 0.000 1.933 13 A HA -0.005 4.317 4.320 0.002 0.000 0.218 13 A C 2.247 179.886 177.584 0.092 0.000 1.175 13 A CA 1.267 53.353 52.037 0.082 0.000 0.628 13 A CB -0.772 18.256 19.000 0.046 0.000 0.814 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 L N -1.389 119.909 121.223 0.125 0.000 2.056 14 L HA -0.091 4.251 4.340 0.002 0.000 0.207 14 L C 2.288 179.213 176.870 0.092 0.000 1.078 14 L CA 1.645 56.491 54.840 0.010 0.000 0.749 14 L CB -0.466 41.625 42.059 0.053 0.000 0.901 14 L HN 0.685 nan 8.230 nan 0.000 0.433 15 W N 0.278 121.652 121.300 0.123 0.000 2.374 15 W HA -0.127 4.534 4.660 0.002 0.000 0.288 15 W C 1.894 178.484 176.519 0.118 0.000 1.218 15 W CA 1.179 58.624 57.345 0.167 0.000 1.245 15 W CB -0.291 29.293 29.460 0.206 0.000 1.126 15 W HN 0.387 nan 8.180 nan 0.000 0.545 16 G N 0.618 109.527 108.800 0.181 0.000 2.501 16 G HA2 -0.266 3.695 3.960 0.002 0.000 0.220 16 G HA3 -0.266 3.695 3.960 0.002 0.000 0.220 16 G C 1.397 176.307 174.900 0.017 0.000 1.114 16 G CA 0.596 45.749 45.100 0.087 0.000 0.757 16 G HN 0.274 nan 8.290 nan 0.000 0.559 17 K N -0.305 120.105 120.400 0.018 0.000 2.358 17 K HA 0.256 4.577 4.320 0.002 0.000 0.197 17 K C -0.093 176.559 176.600 0.086 0.000 1.025 17 K CA -0.296 56.042 56.287 0.085 0.000 1.104 17 K CB 1.363 33.984 32.500 0.201 0.000 0.855 17 K HN 0.097 nan 8.250 nan 0.000 0.531 18 V N 2.841 122.676 119.914 -0.133 0.000 2.498 18 V HA 0.031 4.153 4.120 0.002 0.000 0.279 18 V C 0.164 176.080 176.094 -0.296 0.000 1.048 18 V CA -0.824 61.304 62.300 -0.286 0.000 0.967 18 V CB 1.031 32.357 31.823 -0.828 0.000 0.988 18 V HN 0.253 nan 8.190 nan 0.000 0.473 19 N N 4.760 123.318 118.700 -0.237 0.000 2.415 19 N HA 0.088 4.829 4.740 0.002 0.000 0.250 19 N C 0.768 176.154 175.510 -0.207 0.000 1.127 19 N CA 0.093 53.037 53.050 -0.177 0.000 0.945 19 N CB 1.536 39.951 38.487 -0.120 0.000 1.196 19 N HN 0.401 nan 8.380 nan 0.000 0.499 20 V N 3.380 123.192 119.914 -0.170 0.000 2.407 20 V HA -0.237 3.885 4.120 0.002 0.000 0.248 20 V C 1.296 177.354 176.094 -0.060 0.000 1.055 20 V CA 1.723 63.962 62.300 -0.102 0.000 1.049 20 V CB -0.358 31.471 31.823 0.010 0.000 0.662 20 V HN 0.577 nan 8.190 nan 0.000 0.455 21 D N -0.135 120.235 120.400 -0.050 0.000 2.084 21 D HA -0.161 4.480 4.640 0.002 0.000 0.194 21 D C 2.241 178.506 176.300 -0.058 0.000 0.990 21 D CA 1.475 55.453 54.000 -0.037 0.000 0.826 21 D CB -0.183 40.600 40.800 -0.029 0.000 0.971 21 D HN 0.540 nan 8.370 nan 0.000 0.453 22 E N 0.096 120.249 120.200 -0.079 0.000 2.028 22 E HA -0.098 4.253 4.350 0.002 0.000 0.191 22 E C 2.301 178.828 176.600 -0.121 0.000 0.988 22 E CA 0.647 57.000 56.400 -0.078 0.000 0.799 22 E CB -0.006 29.665 29.700 -0.048 0.000 0.755 22 E HN 0.059 nan 8.360 nan 0.000 0.447 23 V N 1.085 120.871 119.914 -0.214 0.000 2.343 23 V HA -0.216 3.906 4.120 0.002 0.000 0.247 23 V C 2.365 178.373 176.094 -0.142 0.000 1.051 23 V CA 2.038 64.181 62.300 -0.261 0.000 1.036 23 V CB -1.052 30.561 31.823 -0.350 0.000 0.654 23 V HN 0.423 nan 8.190 nan 0.000 0.451 24 G N 0.083 108.828 108.800 -0.091 0.000 2.446 24 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 24 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 24 G C 1.638 176.497 174.900 -0.068 0.000 1.168 24 G CA 1.012 46.078 45.100 -0.057 0.000 0.771 24 G HN 0.591 nan 8.290 nan 0.000 0.551 25 G N 0.079 108.841 108.800 -0.063 0.000 2.422 25 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 25 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 25 G C 1.575 176.435 174.900 -0.067 0.000 1.146 25 G CA 1.152 46.217 45.100 -0.058 0.000 0.769 25 G HN 0.527 nan 8.290 nan 0.000 0.547 26 E N 0.174 120.327 120.200 -0.078 0.000 2.072 26 E HA 0.043 4.394 4.350 0.002 0.000 0.190 26 E C 2.822 179.370 176.600 -0.087 0.000 0.982 26 E CA 0.721 57.070 56.400 -0.085 0.000 0.803 26 E CB -0.129 29.520 29.700 -0.086 0.000 0.755 26 E HN 0.344 nan 8.360 nan 0.000 0.453 27 A N 1.024 123.790 122.820 -0.091 0.000 1.858 27 A HA -0.176 4.145 4.320 0.002 0.000 0.216 27 A C 2.119 179.665 177.584 -0.064 0.000 1.190 27 A CA 1.206 53.194 52.037 -0.081 0.000 0.617 27 A CB -0.729 18.214 19.000 -0.095 0.000 0.827 27 A HN 0.344 nan 8.150 nan 0.000 0.443 28 L N 0.076 121.255 121.223 -0.074 0.000 2.083 28 L HA -0.022 4.320 4.340 0.002 0.000 0.209 28 L C 2.423 179.251 176.870 -0.069 0.000 1.083 28 L CA 2.141 56.935 54.840 -0.077 0.000 0.752 28 L CB -0.903 41.085 42.059 -0.119 0.000 0.899 28 L HN 0.338 nan 8.230 nan 0.000 0.433 29 G N -0.975 107.785 108.800 -0.066 0.000 2.421 29 G HA2 -0.263 3.699 3.960 0.002 0.000 0.216 29 G HA3 -0.263 3.699 3.960 0.002 0.000 0.216 29 G C 1.764 176.631 174.900 -0.055 0.000 1.171 29 G CA 0.734 45.800 45.100 -0.057 0.000 0.775 29 G HN 0.357 nan 8.290 nan 0.000 0.543 30 R N -0.576 119.888 120.500 -0.060 0.000 2.096 30 R HA 0.015 4.356 4.340 0.002 0.000 0.235 30 R C 2.492 178.754 176.300 -0.063 0.000 1.127 30 R CA 0.998 57.057 56.100 -0.068 0.000 0.968 30 R CB -0.465 29.794 30.300 -0.068 0.000 0.861 30 R HN 0.374 nan 8.270 nan 0.000 0.440 31 L N 1.072 122.285 121.223 -0.017 0.000 2.012 31 L HA -0.176 4.166 4.340 0.002 0.000 0.210 31 L C 1.890 178.760 176.870 0.000 0.000 1.073 31 L CA 1.738 56.605 54.840 0.046 0.000 0.748 31 L CB -0.270 41.823 42.059 0.056 0.000 0.891 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 L N -1.826 119.390 121.223 -0.012 0.000 2.201 32 L HA -0.148 4.193 4.340 0.002 0.000 0.212 32 L C 2.269 179.108 176.870 -0.050 0.000 1.105 32 L CA 0.584 55.419 54.840 -0.008 0.000 0.775 32 L CB -0.458 41.609 42.059 0.013 0.000 0.913 32 L HN 0.154 nan 8.230 nan 0.000 0.440 33 V N -1.295 118.573 119.914 -0.077 0.000 2.500 33 V HA -0.118 4.004 4.120 0.002 0.000 0.243 33 V C 2.223 178.217 176.094 -0.166 0.000 1.039 33 V CA 0.886 63.130 62.300 -0.092 0.000 1.053 33 V CB 0.546 32.321 31.823 -0.080 0.000 0.695 33 V HN 0.136 nan 8.190 nan 0.000 0.463 34 V N -1.440 118.311 119.914 -0.271 0.000 2.488 34 V HA -0.066 4.055 4.120 0.002 0.000 0.246 34 V C 0.654 176.303 176.094 -0.743 0.000 1.046 34 V CA 1.185 63.173 62.300 -0.521 0.000 1.053 34 V CB -0.435 30.975 31.823 -0.689 0.000 0.679 34 V HN 0.575 nan 8.190 nan 0.000 0.458 35 Y N -0.498 119.594 120.300 -0.347 0.000 2.919 35 Y HA 0.663 5.214 4.550 0.002 0.000 0.341 35 Y C 1.102 176.572 175.900 -0.715 0.000 1.045 35 Y CA -0.531 57.081 58.100 -0.813 0.000 1.218 35 Y CB 0.451 38.276 38.460 -1.059 0.000 1.137 35 Y HN 0.009 nan 8.280 nan 0.000 0.577 36 A N 1.941 124.629 122.820 -0.219 0.000 1.978 36 A HA -0.225 4.097 4.320 0.002 0.000 0.220 36 A C 1.725 179.339 177.584 0.050 0.000 1.170 36 A CA 1.863 53.886 52.037 -0.023 0.000 0.636 36 A CB -0.883 18.170 19.000 0.088 0.000 0.810 36 A HN 1.031 nan 8.150 nan 0.000 0.448 37 W N 0.703 122.056 121.300 0.089 0.000 2.525 37 W HA -0.064 4.597 4.660 0.002 0.000 0.259 37 W C 1.622 178.166 176.519 0.042 0.000 1.253 37 W CA 1.445 58.814 57.345 0.042 0.000 1.262 37 W CB -1.380 28.097 29.460 0.029 0.000 1.122 37 W HN 0.292 nan 8.180 nan 0.000 0.607 38 T N -1.654 112.798 114.554 -0.170 0.000 3.113 38 T HA -0.121 4.230 4.350 0.002 0.000 0.263 38 T C 1.453 176.261 174.700 0.180 0.000 1.143 38 T CA 1.288 63.415 62.100 0.045 0.000 1.090 38 T CB -0.464 68.408 68.868 0.007 0.000 0.922 38 T HN 0.473 nan 8.240 nan 0.000 0.521 39 Q N 1.032 120.898 119.800 0.110 0.000 2.364 39 Q HA -0.034 4.307 4.340 0.002 0.000 0.207 39 Q C 2.493 178.490 176.000 -0.004 0.000 0.970 39 Q CA 0.791 56.681 55.803 0.146 0.000 0.888 39 Q CB -0.268 28.528 28.738 0.097 0.000 0.951 39 Q HN 0.761 nan 8.270 nan 0.000 0.469 40 R N -0.065 120.337 120.500 -0.163 0.000 2.211 40 R HA -0.153 4.188 4.340 0.002 0.000 0.240 40 R C 0.877 176.844 176.300 -0.555 0.000 1.144 40 R CA 1.466 57.343 56.100 -0.371 0.000 0.992 40 R CB -0.404 29.591 30.300 -0.509 0.000 0.869 40 R HN 0.187 nan 8.270 nan 0.000 0.462 41 F N -0.483 119.254 119.950 -0.355 0.000 2.776 41 F HA 0.245 4.773 4.527 0.002 0.000 0.300 41 F C 0.379 175.663 175.800 -0.861 0.000 1.116 41 F CA -0.032 57.576 58.000 -0.654 0.000 1.375 41 F CB 0.375 38.789 39.000 -0.976 0.000 1.109 41 F HN -0.111 nan 8.300 nan 0.000 0.585 42 F N -0.332 119.535 119.950 -0.138 0.000 2.841 42 F HA 0.264 4.792 4.527 0.002 0.000 0.358 42 F C 1.406 177.070 175.800 -0.227 0.000 1.261 42 F CA -0.939 56.795 58.000 -0.443 0.000 1.233 42 F CB -0.411 38.199 39.000 -0.650 0.000 1.008 42 F HN -0.121 nan 8.300 nan 0.000 0.507 43 E N 0.111 120.312 120.200 0.001 0.000 2.118 43 E HA -0.194 4.157 4.350 0.002 0.000 0.195 43 E C 2.107 178.774 176.600 0.111 0.000 0.992 43 E CA 1.766 58.194 56.400 0.046 0.000 0.804 43 E CB -0.195 29.510 29.700 0.010 0.000 0.741 43 E HN 0.427 nan 8.360 nan 0.000 0.458 44 S N -0.052 115.737 115.700 0.148 0.000 2.607 44 S HA -0.004 4.467 4.470 0.002 0.000 0.224 44 S C 1.455 176.286 174.600 0.386 0.000 0.969 44 S CA -0.068 58.266 58.200 0.222 0.000 0.927 44 S CB -0.264 63.058 63.200 0.204 0.000 0.772 44 S HN 0.007 nan 8.310 nan 0.000 0.533 45 F N 2.652 122.670 119.950 0.113 0.000 2.661 45 F HA 0.398 4.927 4.527 0.002 0.000 0.298 45 F C 1.906 177.736 175.800 0.050 0.000 1.137 45 F CA -0.231 57.817 58.000 0.081 0.000 1.454 45 F CB -0.641 38.411 39.000 0.087 0.000 1.103 45 F HN 0.531 nan 8.300 nan 0.000 0.577 46 G N -0.180 108.759 108.800 0.232 0.000 2.384 46 G HA2 -0.186 3.775 3.960 0.002 0.000 0.200 46 G HA3 -0.186 3.775 3.960 0.002 0.000 0.200 46 G C -1.142 173.825 174.900 0.111 0.000 1.205 46 G CA -0.479 44.700 45.100 0.132 0.000 1.116 46 G HN 0.120 nan 8.290 nan 0.000 0.547 47 D N 0.800 121.247 120.400 0.079 0.000 2.348 47 D HA 0.539 5.181 4.640 0.002 0.000 0.253 47 D C 1.038 177.376 176.300 0.064 0.000 1.161 47 D CA 0.104 54.140 54.000 0.061 0.000 0.876 47 D CB 0.438 41.262 40.800 0.041 0.000 1.160 47 D HN 0.519 nan 8.370 nan 0.000 0.459 48 L N 2.865 124.124 121.223 0.060 0.000 3.431 48 L HA 0.104 4.445 4.340 0.002 0.000 0.316 48 L C 1.524 178.417 176.870 0.038 0.000 1.305 48 L CA -0.195 54.678 54.840 0.055 0.000 0.995 48 L CB 0.303 42.406 42.059 0.074 0.000 1.411 48 L HN 0.347 nan 8.230 nan 0.000 0.610 49 S N -1.545 114.174 115.700 0.032 0.000 2.453 49 S HA 0.005 4.476 4.470 0.002 0.000 0.231 49 S C 1.018 175.628 174.600 0.017 0.000 1.005 49 S CA 0.685 58.900 58.200 0.025 0.000 0.949 49 S CB -0.366 62.847 63.200 0.022 0.000 0.774 49 S HN 0.500 nan 8.310 nan 0.000 0.510 50 T N -2.694 111.868 114.554 0.013 0.000 2.906 50 T HA 0.583 4.934 4.350 0.002 0.000 0.295 50 T C -2.796 171.903 174.700 -0.002 0.000 1.075 50 T CA -1.903 60.199 62.100 0.004 0.000 1.005 50 T CB 1.748 70.618 68.868 0.003 0.000 1.136 50 T HN -0.235 nan 8.240 nan 0.000 0.498 51 P HA -0.059 nan 4.420 nan 0.000 0.215 51 P C 1.102 178.392 177.300 -0.017 0.000 1.153 51 P CA 1.064 64.152 63.100 -0.019 0.000 0.853 51 P CB 0.029 31.714 31.700 -0.025 0.000 0.788 52 D N -0.415 119.977 120.400 -0.013 0.000 2.144 52 D HA -0.140 4.501 4.640 0.002 0.000 0.199 52 D C 1.915 178.210 176.300 -0.008 0.000 0.984 52 D CA 1.567 55.560 54.000 -0.013 0.000 0.834 52 D CB -0.392 40.402 40.800 -0.011 0.000 0.955 52 D HN 0.128 nan 8.370 nan 0.000 0.465 53 A N 0.964 123.783 122.820 -0.001 0.000 1.898 53 A HA -0.080 4.241 4.320 0.002 0.000 0.216 53 A C 2.580 180.170 177.584 0.010 0.000 1.181 53 A CA 0.839 52.880 52.037 0.007 0.000 0.620 53 A CB -0.613 18.396 19.000 0.015 0.000 0.819 53 A HN 0.105 nan 8.150 nan 0.000 0.442 54 V N 0.055 119.973 119.914 0.007 0.000 2.270 54 V HA -0.250 3.871 4.120 0.002 0.000 0.245 54 V C 2.655 178.746 176.094 -0.005 0.000 1.043 54 V CA 1.960 64.265 62.300 0.009 0.000 1.014 54 V CB -0.637 31.186 31.823 -0.000 0.000 0.645 54 V HN 0.490 nan 8.190 nan 0.000 0.447 55 M N 0.520 120.109 119.600 -0.018 0.000 2.213 55 M HA -0.054 4.428 4.480 0.002 0.000 0.263 55 M C 2.143 178.427 176.300 -0.027 0.000 1.062 55 M CA 1.935 57.218 55.300 -0.029 0.000 1.105 55 M CB -1.688 30.890 32.600 -0.038 0.000 1.385 55 M HN 0.445 nan 8.290 nan 0.000 0.417 56 G N -0.135 108.654 108.800 -0.020 0.000 2.777 56 G HA2 -0.093 3.868 3.960 0.002 0.000 0.211 56 G HA3 -0.093 3.868 3.960 0.002 0.000 0.211 56 G C 0.737 175.625 174.900 -0.020 0.000 1.149 56 G CA -0.257 44.831 45.100 -0.020 0.000 0.785 56 G HN 0.424 nan 8.290 nan 0.000 0.536 57 N N 1.663 120.356 118.700 -0.011 0.000 2.414 57 N HA 0.036 4.778 4.740 0.002 0.000 0.268 57 N C -1.029 174.454 175.510 -0.045 0.000 1.286 57 N CA -1.144 51.899 53.050 -0.012 0.000 0.896 57 N CB 1.911 40.413 38.487 0.025 0.000 1.093 57 N HN 0.018 nan 8.380 nan 0.000 0.480 58 P HA -0.124 nan 4.420 nan 0.000 0.218 58 P C 0.716 177.929 177.300 -0.146 0.000 1.149 58 P CA 1.309 64.358 63.100 -0.085 0.000 0.817 58 P CB 0.419 32.075 31.700 -0.074 0.000 0.785 59 K N -0.425 119.828 120.400 -0.246 0.000 2.155 59 K HA -0.010 4.311 4.320 0.002 0.000 0.203 59 K C 2.097 178.419 176.600 -0.463 0.000 1.052 59 K CA 0.678 56.651 56.287 -0.524 0.000 0.948 59 K CB -0.398 31.513 32.500 -0.981 0.000 0.728 59 K HN -0.009 nan 8.250 nan 0.000 0.448 60 V N 1.817 121.636 119.914 -0.158 0.000 2.307 60 V HA -0.257 3.864 4.120 0.002 0.000 0.245 60 V C 2.041 178.128 176.094 -0.011 0.000 1.045 60 V CA 1.717 64.038 62.300 0.035 0.000 1.024 60 V CB -0.302 31.546 31.823 0.042 0.000 0.651 60 V HN 0.281 nan 8.190 nan 0.000 0.449 61 K N 0.124 120.498 120.400 -0.043 0.000 2.063 61 K HA -0.164 4.157 4.320 0.002 0.000 0.208 61 K C 2.256 178.842 176.600 -0.022 0.000 1.048 61 K CA 1.593 57.857 56.287 -0.037 0.000 0.928 61 K CB -0.409 32.066 32.500 -0.042 0.000 0.713 61 K HN 0.484 nan 8.250 nan 0.000 0.442 62 A N 0.748 123.547 122.820 -0.035 0.000 1.929 62 A HA -0.186 4.136 4.320 0.002 0.000 0.216 62 A C 1.949 179.581 177.584 0.080 0.000 1.176 62 A CA 1.527 53.561 52.037 -0.006 0.000 0.628 62 A CB -0.627 18.343 19.000 -0.050 0.000 0.816 62 A HN 0.301 nan 8.150 nan 0.000 0.444 63 H N 0.047 119.098 119.070 -0.031 0.000 2.389 63 H HA -0.011 4.546 4.556 0.002 0.000 0.299 63 H C 2.201 177.571 175.328 0.069 0.000 1.081 63 H CA 1.392 57.484 56.048 0.073 0.000 1.345 63 H CB -0.726 29.169 29.762 0.222 0.000 1.393 63 H HN 0.328 nan 8.280 nan 0.000 0.520 64 G N 0.469 109.249 108.800 -0.033 0.000 2.440 64 G HA2 -0.326 3.636 3.960 0.002 0.000 0.218 64 G HA3 -0.326 3.636 3.960 0.002 0.000 0.218 64 G C 1.785 176.664 174.900 -0.036 0.000 1.154 64 G CA 0.891 45.937 45.100 -0.090 0.000 0.767 64 G HN 0.459 nan 8.290 nan 0.000 0.552 65 K N 0.407 120.812 120.400 0.007 0.000 2.097 65 K HA -0.071 4.251 4.320 0.002 0.000 0.206 65 K C 2.414 179.058 176.600 0.074 0.000 1.049 65 K CA 1.520 57.829 56.287 0.036 0.000 0.933 65 K CB -0.166 32.353 32.500 0.032 0.000 0.717 65 K HN 0.283 nan 8.250 nan 0.000 0.442 66 K N 0.137 120.595 120.400 0.096 0.000 2.057 66 K HA -0.075 4.246 4.320 0.002 0.000 0.206 66 K C 1.891 178.566 176.600 0.126 0.000 1.050 66 K CA 1.125 57.496 56.287 0.141 0.000 0.935 66 K CB 0.068 32.710 32.500 0.236 0.000 0.715 66 K HN -0.033 nan 8.250 nan 0.000 0.439 67 V N 1.185 121.119 119.914 0.034 0.000 2.287 67 V HA -0.247 3.874 4.120 0.002 0.000 0.248 67 V C 2.196 178.357 176.094 0.111 0.000 1.053 67 V CA 1.644 63.957 62.300 0.022 0.000 1.027 67 V CB -0.341 31.407 31.823 -0.125 0.000 0.646 67 V HN 0.314 nan 8.190 nan 0.000 0.447 68 L N 0.483 121.770 121.223 0.107 0.000 2.291 68 L HA 0.037 4.378 4.340 0.002 0.000 0.214 68 L C 2.282 179.349 176.870 0.328 0.000 1.120 68 L CA 1.686 56.657 54.840 0.218 0.000 0.799 68 L CB -0.757 41.401 42.059 0.164 0.000 0.925 68 L HN 0.336 nan 8.230 nan 0.000 0.446 69 G N -1.369 107.571 108.800 0.232 0.000 2.402 69 G HA2 -0.213 3.749 3.960 0.002 0.000 0.216 69 G HA3 -0.213 3.749 3.960 0.002 0.000 0.216 69 G C 1.641 176.682 174.900 0.236 0.000 1.162 69 G CA 0.597 45.833 45.100 0.227 0.000 0.777 69 G HN 0.488 nan 8.290 nan 0.000 0.539 70 A N 0.301 123.261 122.820 0.233 0.000 1.930 70 A HA 0.112 4.433 4.320 0.002 0.000 0.217 70 A C 2.143 179.929 177.584 0.336 0.000 1.175 70 A CA 1.394 53.584 52.037 0.255 0.000 0.627 70 A CB -0.528 18.633 19.000 0.269 0.000 0.815 70 A HN 0.383 nan 8.150 nan 0.000 0.443 71 F N 0.623 120.676 119.950 0.173 0.000 2.095 71 F HA -0.173 4.355 4.527 0.002 0.000 0.298 71 F C 2.707 178.547 175.800 0.068 0.000 1.104 71 F CA 1.875 59.949 58.000 0.124 0.000 1.232 71 F CB -0.333 38.691 39.000 0.039 0.000 0.987 71 F HN 0.226 nan 8.300 nan 0.000 0.475 72 S N 0.112 115.982 115.700 0.284 0.000 2.365 72 S HA -0.240 4.231 4.470 0.002 0.000 0.225 72 S C 1.748 176.368 174.600 0.032 0.000 1.039 72 S CA 1.874 60.188 58.200 0.189 0.000 1.033 72 S CB -0.586 62.924 63.200 0.516 0.000 0.887 72 S HN 0.482 nan 8.310 nan 0.000 0.447 73 D N 0.509 120.960 120.400 0.086 0.000 2.144 73 D HA -0.045 4.596 4.640 0.002 0.000 0.199 73 D C 2.035 178.345 176.300 0.016 0.000 0.984 73 D CA 1.194 55.228 54.000 0.058 0.000 0.834 73 D CB -0.958 39.867 40.800 0.042 0.000 0.955 73 D HN 0.534 nan 8.370 nan 0.000 0.465 74 G N 0.641 109.372 108.800 -0.113 0.000 2.448 74 G HA2 -0.187 3.774 3.960 0.002 0.000 0.219 74 G HA3 -0.187 3.774 3.960 0.002 0.000 0.219 74 G C 1.656 176.438 174.900 -0.197 0.000 1.127 74 G CA 0.080 45.044 45.100 -0.226 0.000 0.766 74 G HN 0.277 nan 8.290 nan 0.000 0.552 75 L N 0.436 121.465 121.223 -0.323 0.000 2.465 75 L HA 0.091 4.432 4.340 0.002 0.000 0.224 75 L C 2.814 179.543 176.870 -0.237 0.000 1.145 75 L CA 0.504 55.116 54.840 -0.379 0.000 0.834 75 L CB 0.003 41.715 42.059 -0.578 0.000 0.944 75 L HN 0.317 nan 8.230 nan 0.000 0.451 76 A N -1.884 120.834 122.820 -0.171 0.000 2.308 76 A HA 0.036 4.357 4.320 0.002 0.000 0.217 76 A C 0.606 177.899 177.584 -0.484 0.000 1.216 76 A CA 0.142 52.011 52.037 -0.279 0.000 0.864 76 A CB -0.420 18.409 19.000 -0.286 0.000 0.902 76 A HN 0.461 nan 8.150 nan 0.000 0.499 77 H N -0.977 117.977 119.070 -0.193 0.000 2.549 77 H HA 0.345 4.902 4.556 0.002 0.000 0.253 77 H C 0.938 176.163 175.328 -0.173 0.000 1.170 77 H CA -0.335 55.602 56.048 -0.185 0.000 0.943 77 H CB 0.043 29.663 29.762 -0.236 0.000 1.849 77 H HN 0.254 nan 8.280 nan 0.000 0.603 78 L N -0.158 121.005 121.223 -0.100 0.000 2.349 78 L HA -0.162 4.180 4.340 0.002 0.000 0.220 78 L C 0.725 177.548 176.870 -0.079 0.000 1.130 78 L CA 1.511 56.286 54.840 -0.107 0.000 0.791 78 L CB -0.041 41.932 42.059 -0.143 0.000 0.918 78 L HN 0.387 nan 8.230 nan 0.000 0.444 79 D N -1.096 119.262 120.400 -0.070 0.000 2.347 79 D HA -0.068 4.573 4.640 0.002 0.000 0.213 79 D C 0.702 176.976 176.300 -0.043 0.000 0.985 79 D CA 0.476 54.442 54.000 -0.056 0.000 0.879 79 D CB 0.097 40.863 40.800 -0.056 0.000 0.919 79 D HN 0.099 nan 8.370 nan 0.000 0.526 80 N N 0.148 118.826 118.700 -0.037 0.000 2.697 80 N HA 0.145 4.886 4.740 0.002 0.000 0.253 80 N C 0.232 175.701 175.510 -0.068 0.000 1.604 80 N CA -0.059 52.965 53.050 -0.044 0.000 0.772 80 N CB 0.157 38.625 38.487 -0.031 0.000 1.267 80 N HN -0.058 nan 8.380 nan 0.000 0.510 81 L N 0.241 121.433 121.223 -0.052 0.000 2.056 81 L HA -0.054 4.287 4.340 0.002 0.000 0.207 81 L C 2.025 178.902 176.870 0.011 0.000 1.078 81 L CA 1.003 55.834 54.840 -0.015 0.000 0.749 81 L CB -0.118 41.977 42.059 0.061 0.000 0.901 81 L HN 0.275 nan 8.230 nan 0.000 0.433 82 K N 0.285 120.668 120.400 -0.029 0.000 2.044 82 K HA -0.153 4.168 4.320 0.002 0.000 0.210 82 K C 2.042 178.636 176.600 -0.010 0.000 1.049 82 K CA 1.638 57.895 56.287 -0.050 0.000 0.927 82 K CB -0.676 31.685 32.500 -0.232 0.000 0.713 82 K HN 0.355 nan 8.250 nan 0.000 0.443 83 G N -0.770 107.996 108.800 -0.056 0.000 2.408 83 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 83 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 83 G C 1.418 176.240 174.900 -0.130 0.000 1.150 83 G CA 1.325 46.390 45.100 -0.057 0.000 0.776 83 G HN 0.286 nan 8.290 nan 0.000 0.542 84 T N 0.831 115.230 114.554 -0.260 0.000 2.788 84 T HA -0.046 4.305 4.350 0.002 0.000 0.268 84 T C 1.524 175.921 174.700 -0.506 0.000 1.044 84 T CA 0.780 62.563 62.100 -0.528 0.000 1.139 84 T CB -0.227 68.115 68.868 -0.877 0.000 0.867 84 T HN 0.215 nan 8.240 nan 0.000 0.454 85 F N 0.646 120.532 119.950 -0.106 0.000 2.664 85 F HA 0.566 5.094 4.527 0.002 0.000 0.303 85 F C 1.981 177.768 175.800 -0.021 0.000 1.092 85 F CA -1.160 56.791 58.000 -0.081 0.000 1.305 85 F CB -0.681 38.252 39.000 -0.112 0.000 1.054 85 F HN 0.083 nan 8.300 nan 0.000 0.565 86 A N 0.368 123.267 122.820 0.133 0.000 1.883 86 A HA -0.255 4.067 4.320 0.002 0.000 0.217 86 A C 2.447 180.094 177.584 0.105 0.000 1.186 86 A CA 2.693 54.812 52.037 0.136 0.000 0.624 86 A CB -1.300 17.762 19.000 0.104 0.000 0.822 86 A HN 0.401 nan 8.150 nan 0.000 0.444 87 T N -2.383 112.216 114.554 0.075 0.000 2.746 87 T HA -0.112 4.239 4.350 0.002 0.000 0.267 87 T C 1.683 176.441 174.700 0.096 0.000 1.039 87 T CA 1.537 63.675 62.100 0.063 0.000 1.142 87 T CB -0.416 68.476 68.868 0.041 0.000 0.866 87 T HN 0.070 nan 8.240 nan 0.000 0.444 88 L N 1.504 122.815 121.223 0.147 0.000 2.093 88 L HA 0.101 4.442 4.340 0.002 0.000 0.208 88 L C 3.003 180.011 176.870 0.229 0.000 1.085 88 L CA 1.304 56.275 54.840 0.218 0.000 0.755 88 L CB -1.557 40.650 42.059 0.247 0.000 0.904 88 L HN 0.435 nan 8.230 nan 0.000 0.435 89 S N -0.620 115.171 115.700 0.152 0.000 2.356 89 S HA -0.206 4.265 4.470 0.002 0.000 0.223 89 S C 1.861 176.483 174.600 0.037 0.000 1.032 89 S CA 1.506 59.797 58.200 0.151 0.000 1.005 89 S CB -0.029 63.279 63.200 0.179 0.000 0.867 89 S HN 0.536 nan 8.310 nan 0.000 0.449 90 E N 0.348 120.551 120.200 0.005 0.000 2.085 90 E HA -0.173 4.178 4.350 0.002 0.000 0.194 90 E C 2.114 178.654 176.600 -0.100 0.000 0.994 90 E CA 1.381 57.735 56.400 -0.078 0.000 0.801 90 E CB -0.319 29.371 29.700 -0.015 0.000 0.743 90 E HN 0.421 nan 8.360 nan 0.000 0.453 91 L N 0.553 121.764 121.223 -0.020 0.000 2.046 91 L HA -0.172 4.169 4.340 0.002 0.000 0.208 91 L C 1.988 178.781 176.870 -0.128 0.000 1.077 91 L CA 1.969 56.770 54.840 -0.064 0.000 0.747 91 L CB -0.363 41.681 42.059 -0.025 0.000 0.896 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -2.130 116.908 119.070 -0.053 0.000 2.421 92 H HA -0.171 4.387 4.556 0.002 0.000 0.298 92 H C 2.361 177.612 175.328 -0.129 0.000 1.087 92 H CA 1.865 57.927 56.048 0.024 0.000 1.330 92 H CB -0.417 29.527 29.762 0.303 0.000 1.388 92 H HN 0.561 nan 8.280 nan 0.000 0.526 93 C N 0.166 119.222 119.300 -0.407 0.000 2.543 93 C HA -0.077 4.384 4.460 0.002 0.000 0.281 93 C C 2.312 177.085 174.990 -0.361 0.000 1.276 93 C CA 0.956 59.531 59.018 -0.738 0.000 1.700 93 C CB -0.439 26.477 27.740 -1.373 0.000 2.093 93 C HN 0.529 nan 8.230 nan 0.000 0.488 94 D N 0.287 120.497 120.400 -0.317 0.000 2.149 94 D HA -0.042 4.599 4.640 0.002 0.000 0.201 94 D C 2.171 178.301 176.300 -0.284 0.000 0.972 94 D CA 1.304 55.192 54.000 -0.187 0.000 0.835 94 D CB -0.189 40.553 40.800 -0.096 0.000 0.966 94 D HN 0.417 nan 8.370 nan 0.000 0.476 95 K N -0.519 119.673 120.400 -0.346 0.000 2.262 95 K HA 0.275 4.597 4.320 0.002 0.000 0.200 95 K C 1.951 178.211 176.600 -0.567 0.000 1.058 95 K CA 0.194 56.255 56.287 -0.378 0.000 0.974 95 K CB 0.139 32.516 32.500 -0.205 0.000 0.910 95 K HN 0.026 nan 8.250 nan 0.000 0.484 96 L N 0.234 121.180 121.223 -0.462 0.000 2.477 96 L HA 0.098 4.440 4.340 0.002 0.000 0.220 96 L C -0.390 176.371 176.870 -0.182 0.000 1.106 96 L CA 0.000 54.654 54.840 -0.311 0.000 0.851 96 L CB -0.395 41.488 42.059 -0.292 0.000 0.994 96 L HN 0.381 nan 8.230 nan 0.000 0.462 97 H N -0.543 118.542 119.070 0.024 0.000 2.604 97 H HA -0.109 4.449 4.556 0.002 0.000 0.321 97 H C -0.378 175.057 175.328 0.178 0.000 1.132 97 H CA 0.140 56.243 56.048 0.093 0.000 1.129 97 H CB -2.079 27.737 29.762 0.090 0.000 1.526 97 H HN 0.051 nan 8.280 nan 0.000 0.415 98 V N 1.483 121.499 119.914 0.171 0.000 2.364 98 V HA 0.048 4.169 4.120 0.002 0.000 0.272 98 V C 0.973 177.063 176.094 -0.006 0.000 1.036 98 V CA -0.656 61.608 62.300 -0.060 0.000 0.880 98 V CB 1.843 33.511 31.823 -0.259 0.000 0.991 98 V HN 0.322 nan 8.190 nan 0.000 0.460 99 D N 7.562 127.963 120.400 0.000 0.000 2.450 99 D HA 0.084 4.725 4.640 0.002 0.000 0.247 99 D C -1.570 174.457 176.300 -0.454 0.000 1.162 99 D CA -1.630 52.303 54.000 -0.112 0.000 0.879 99 D CB 1.845 42.651 40.800 0.010 0.000 1.163 99 D HN 0.239 nan 8.370 nan 0.000 0.472 100 P HA -0.098 nan 4.420 nan 0.000 0.228 100 P C 0.902 177.889 177.300 -0.522 0.000 1.151 100 P CA 0.582 63.184 63.100 -0.831 0.000 0.770 100 P CB 0.317 31.695 31.700 -0.537 0.000 0.786 101 E N 0.547 120.560 120.200 -0.312 0.000 2.209 101 E HA -0.201 4.151 4.350 0.002 0.000 0.196 101 E C 1.475 177.965 176.600 -0.184 0.000 0.993 101 E CA 1.434 57.733 56.400 -0.167 0.000 0.819 101 E CB -1.068 28.583 29.700 -0.081 0.000 0.745 101 E HN 0.258 nan 8.360 nan 0.000 0.477 102 N N -1.014 117.506 118.700 -0.301 0.000 2.272 102 N HA -0.141 4.601 4.740 0.002 0.000 0.185 102 N C 1.022 176.433 175.510 -0.163 0.000 1.014 102 N CA 1.193 54.095 53.050 -0.246 0.000 0.870 102 N CB -0.176 38.126 38.487 -0.308 0.000 0.975 102 N HN 0.162 nan 8.380 nan 0.000 0.433 103 F N 0.855 120.743 119.950 -0.104 0.000 2.259 103 F HA 0.061 4.589 4.527 0.002 0.000 0.298 103 F C 2.116 177.862 175.800 -0.090 0.000 1.088 103 F CA 0.638 58.568 58.000 -0.117 0.000 1.358 103 F CB -0.449 38.460 39.000 -0.151 0.000 1.040 103 F HN -0.052 nan 8.300 nan 0.000 0.505 104 R N 0.111 120.656 120.500 0.074 0.000 2.073 104 R HA -0.052 4.289 4.340 0.002 0.000 0.229 104 R C 2.217 178.510 176.300 -0.013 0.000 1.120 104 R CA 1.026 57.144 56.100 0.029 0.000 0.967 104 R CB -0.643 29.660 30.300 0.005 0.000 0.862 104 R HN 0.277 nan 8.270 nan 0.000 0.436 105 L N 0.455 121.631 121.223 -0.077 0.000 2.046 105 L HA -0.192 4.149 4.340 0.002 0.000 0.208 105 L C 2.357 179.198 176.870 -0.048 0.000 1.077 105 L CA 0.774 55.516 54.840 -0.163 0.000 0.747 105 L CB -0.432 41.416 42.059 -0.353 0.000 0.896 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.241 121.458 121.223 -0.011 0.000 2.093 106 L HA -0.039 4.302 4.340 0.002 0.000 0.208 106 L C 2.342 179.204 176.870 -0.013 0.000 1.085 106 L CA 1.991 56.834 54.840 0.005 0.000 0.755 106 L CB -1.118 40.951 42.059 0.017 0.000 0.904 106 L HN 0.123 nan 8.230 nan 0.000 0.435 107 G N -0.430 108.370 108.800 0.001 0.000 2.491 107 G HA2 -0.360 3.601 3.960 0.002 0.000 0.218 107 G HA3 -0.360 3.601 3.960 0.002 0.000 0.218 107 G C 1.461 176.382 174.900 0.036 0.000 1.180 107 G CA 0.976 46.081 45.100 0.009 0.000 0.774 107 G HN 0.460 nan 8.290 nan 0.000 0.562 108 N N 0.209 118.940 118.700 0.053 0.000 2.166 108 N HA -0.082 4.659 4.740 0.002 0.000 0.186 108 N C 2.330 177.888 175.510 0.080 0.000 1.019 108 N CA 1.008 54.106 53.050 0.081 0.000 0.856 108 N CB -0.527 38.012 38.487 0.087 0.000 0.993 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.371 121.331 119.914 0.077 0.000 2.343 109 V HA -0.182 3.939 4.120 0.002 0.000 0.247 109 V C 2.360 178.453 176.094 -0.001 0.000 1.051 109 V CA 1.043 63.378 62.300 0.059 0.000 1.036 109 V CB -0.555 31.308 31.823 0.068 0.000 0.654 109 V HN 0.216 nan 8.190 nan 0.000 0.451 110 L N 0.090 121.296 121.223 -0.028 0.000 2.042 110 L HA -0.147 4.195 4.340 0.002 0.000 0.210 110 L C 2.352 179.183 176.870 -0.066 0.000 1.076 110 L CA 1.962 56.757 54.840 -0.074 0.000 0.749 110 L CB -0.599 41.376 42.059 -0.141 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.129 118.784 119.914 -0.002 0.000 2.343 111 V HA -0.350 3.771 4.120 0.002 0.000 0.247 111 V C 2.633 178.676 176.094 -0.085 0.000 1.051 111 V CA 1.891 64.202 62.300 0.017 0.000 1.036 111 V CB -0.774 31.157 31.823 0.180 0.000 0.654 111 V HN 0.671 nan 8.190 nan 0.000 0.451 112 C N -0.836 118.454 119.300 -0.016 0.000 2.440 112 C HA -0.086 4.375 4.460 0.002 0.000 0.278 112 C C 2.733 177.698 174.990 -0.043 0.000 1.295 112 C CA 0.742 59.755 59.018 -0.008 0.000 1.738 112 C CB -0.769 26.989 27.740 0.031 0.000 1.987 112 C HN 0.446 nan 8.230 nan 0.000 0.492 113 V N 0.891 120.764 119.914 -0.069 0.000 2.358 113 V HA -0.198 3.923 4.120 0.002 0.000 0.246 113 V C 2.339 178.378 176.094 -0.091 0.000 1.047 113 V CA 1.733 63.997 62.300 -0.061 0.000 1.035 113 V CB -0.592 31.170 31.823 -0.102 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.136 121.204 121.223 -0.258 0.000 2.042 114 L HA -0.192 4.150 4.340 0.002 0.000 0.210 114 L C 2.738 179.319 176.870 -0.481 0.000 1.076 114 L CA 1.713 56.328 54.840 -0.375 0.000 0.749 114 L CB -0.821 40.837 42.059 -0.670 0.000 0.893 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.690 121.703 122.820 -0.712 0.000 1.902 115 A HA -0.296 4.025 4.320 0.002 0.000 0.217 115 A C 2.118 179.684 177.584 -0.028 0.000 1.181 115 A CA 1.906 53.736 52.037 -0.344 0.000 0.623 115 A CB -0.946 18.002 19.000 -0.087 0.000 0.818 115 A HN 0.584 nan 8.150 nan 0.000 0.443 116 H N -1.859 117.148 119.070 -0.105 0.000 2.353 116 H HA -0.161 4.396 4.556 0.002 0.000 0.300 116 H C 2.112 177.366 175.328 -0.123 0.000 1.090 116 H CA 1.934 57.934 56.048 -0.080 0.000 1.327 116 H CB -0.137 29.583 29.762 -0.069 0.000 1.383 116 H HN 0.651 nan 8.280 nan 0.000 0.508 117 H N -1.298 117.772 119.070 -0.000 0.000 2.372 117 H HA -0.079 4.478 4.556 0.002 0.000 0.301 117 H C 1.215 176.312 175.328 -0.385 0.000 1.065 117 H CA 1.414 57.314 56.048 -0.247 0.000 1.364 117 H CB 0.135 29.565 29.762 -0.553 0.000 1.406 117 H HN 0.407 nan 8.280 nan 0.000 0.521 118 F N 0.175 120.171 119.950 0.075 0.000 2.749 118 F HA 0.153 4.681 4.527 0.002 0.000 0.300 118 F C 1.996 177.842 175.800 0.077 0.000 1.103 118 F CA 0.500 58.543 58.000 0.071 0.000 1.342 118 F CB -0.007 39.049 39.000 0.092 0.000 1.098 118 F HN 0.231 nan 8.300 nan 0.000 0.586 119 G N 1.311 110.219 108.800 0.180 0.000 2.690 119 G HA2 -0.449 3.512 3.960 0.002 0.000 0.334 119 G HA3 -0.449 3.512 3.960 0.002 0.000 0.334 119 G C 1.640 176.649 174.900 0.181 0.000 1.250 119 G CA 0.944 46.118 45.100 0.123 0.000 0.994 119 G HN 0.161 nan 8.290 nan 0.000 0.549 120 K N 0.852 121.331 120.400 0.132 0.000 2.059 120 K HA -0.141 4.181 4.320 0.002 0.000 0.212 120 K C 2.356 179.037 176.600 0.136 0.000 1.050 120 K CA 2.043 58.398 56.287 0.113 0.000 0.927 120 K CB -0.578 31.973 32.500 0.084 0.000 0.714 120 K HN 0.764 nan 8.250 nan 0.000 0.447 121 E N -0.538 119.769 120.200 0.179 0.000 2.268 121 E HA -0.107 4.244 4.350 0.002 0.000 0.195 121 E C 0.226 176.924 176.600 0.164 0.000 0.995 121 E CA 0.061 56.552 56.400 0.152 0.000 0.836 121 E CB -0.064 29.737 29.700 0.168 0.000 0.763 121 E HN 0.093 nan 8.360 nan 0.000 0.491 122 F N 2.507 122.502 119.950 0.075 0.000 2.733 122 F HA 0.040 4.568 4.527 0.002 0.000 0.344 122 F C 0.576 176.407 175.800 0.053 0.000 1.179 122 F CA -0.371 57.662 58.000 0.054 0.000 1.316 122 F CB -0.580 38.476 39.000 0.093 0.000 1.577 122 F HN -0.218 nan 8.300 nan 0.000 0.591 123 T N 0.158 114.657 114.554 -0.092 0.000 2.734 123 T HA 0.107 4.458 4.350 0.002 0.000 0.314 123 T C -1.458 173.132 174.700 -0.182 0.000 1.057 123 T CA -1.206 60.842 62.100 -0.087 0.000 1.047 123 T CB 0.769 69.604 68.868 -0.055 0.000 0.991 123 T HN 0.109 nan 8.240 nan 0.000 0.540 124 P HA -0.026 nan 4.420 nan 0.000 0.215 124 P C -1.428 175.811 177.300 -0.102 0.000 1.157 124 P CA 1.311 64.361 63.100 -0.083 0.000 0.874 124 P CB -1.238 30.444 31.700 -0.030 0.000 0.790 125 P HA -0.104 nan 4.420 nan 0.000 0.216 125 P C 1.591 178.832 177.300 -0.098 0.000 1.150 125 P CA 1.074 64.132 63.100 -0.070 0.000 0.837 125 P CB -0.451 31.220 31.700 -0.050 0.000 0.786 126 V N -0.121 119.692 119.914 -0.168 0.000 2.453 126 V HA -0.241 3.881 4.120 0.002 0.000 0.247 126 V C 2.718 178.649 176.094 -0.271 0.000 1.048 126 V CA 1.789 63.978 62.300 -0.184 0.000 1.049 126 V CB -1.240 30.438 31.823 -0.242 0.000 0.672 126 V HN 0.187 nan 8.190 nan 0.000 0.457 127 Q N 0.378 119.849 119.800 -0.547 0.000 2.050 127 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 127 Q C 2.267 178.260 176.000 -0.012 0.000 0.980 127 Q CA 2.126 57.706 55.803 -0.372 0.000 0.840 127 Q CB -0.317 28.281 28.738 -0.234 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.424 128 A N 0.887 123.686 122.820 -0.034 0.000 1.908 128 A HA -0.180 4.141 4.320 0.002 0.000 0.218 128 A C 2.298 179.901 177.584 0.032 0.000 1.181 128 A CA 1.937 53.983 52.037 0.014 0.000 0.627 128 A CB -1.055 17.943 19.000 -0.004 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 A N -1.866 120.962 122.820 0.013 0.000 1.898 129 A HA -0.052 4.269 4.320 0.002 0.000 0.216 129 A C 2.085 179.656 177.584 -0.022 0.000 1.181 129 A CA 1.468 53.489 52.037 -0.027 0.000 0.620 129 A CB -0.743 18.214 19.000 -0.072 0.000 0.819 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 Y N 0.241 120.570 120.300 0.049 0.000 2.293 130 Y HA -0.179 4.373 4.550 0.002 0.000 0.291 130 Y C 2.792 178.770 175.900 0.130 0.000 1.137 130 Y CA 1.650 59.832 58.100 0.135 0.000 1.202 130 Y CB 0.042 38.666 38.460 0.273 0.000 0.990 130 Y HN 0.328 nan 8.280 nan 0.000 0.537 131 Q N 0.368 120.305 119.800 0.228 0.000 2.167 131 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 131 Q C 1.931 177.995 176.000 0.106 0.000 0.970 131 Q CA 1.272 57.173 55.803 0.162 0.000 0.855 131 Q CB -0.209 28.603 28.738 0.123 0.000 0.911 131 Q HN 0.525 nan 8.270 nan 0.000 0.438 132 K N 0.036 120.477 120.400 0.068 0.000 2.097 132 K HA -0.048 4.273 4.320 0.002 0.000 0.205 132 K C 2.214 178.826 176.600 0.020 0.000 1.050 132 K CA 0.945 57.253 56.287 0.035 0.000 0.938 132 K CB 0.014 32.520 32.500 0.011 0.000 0.718 132 K HN -0.023 nan 8.250 nan 0.000 0.442 133 V N 1.057 120.971 119.914 0.000 0.000 2.295 133 V HA -0.207 3.914 4.120 0.002 0.000 0.246 133 V C 2.252 178.397 176.094 0.085 0.000 1.049 133 V CA 1.424 63.711 62.300 -0.021 0.000 1.024 133 V CB -0.256 31.495 31.823 -0.120 0.000 0.648 133 V HN 0.083 nan 8.190 nan 0.000 0.447 134 V N 0.086 120.105 119.914 0.176 0.000 2.407 134 V HA -0.237 3.884 4.120 0.002 0.000 0.248 134 V C 2.618 178.778 176.094 0.111 0.000 1.055 134 V CA 1.996 64.417 62.300 0.203 0.000 1.049 134 V CB -0.744 31.194 31.823 0.192 0.000 0.662 134 V HN 0.565 nan 8.190 nan 0.000 0.455 135 A N 0.006 122.874 122.820 0.080 0.000 1.929 135 A HA -0.007 4.315 4.320 0.002 0.000 0.216 135 A C 2.393 179.995 177.584 0.030 0.000 1.176 135 A CA 1.649 53.717 52.037 0.052 0.000 0.628 135 A CB -1.084 17.945 19.000 0.047 0.000 0.816 135 A HN 0.512 nan 8.150 nan 0.000 0.444 136 G N -0.274 108.539 108.800 0.021 0.000 2.459 136 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 136 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 136 G C 1.528 176.419 174.900 -0.014 0.000 1.183 136 G CA 1.359 46.459 45.100 0.001 0.000 0.776 136 G HN 0.303 nan 8.290 nan 0.000 0.552 137 V N 1.610 121.510 119.914 -0.023 0.000 2.295 137 V HA -0.147 3.974 4.120 0.002 0.000 0.246 137 V C 3.347 179.314 176.094 -0.212 0.000 1.049 137 V CA 2.095 64.322 62.300 -0.123 0.000 1.024 137 V CB -0.926 30.857 31.823 -0.066 0.000 0.648 137 V HN 0.498 nan 8.190 nan 0.000 0.447 138 A N 0.330 123.093 122.820 -0.095 0.000 1.883 138 A HA -0.297 4.024 4.320 0.002 0.000 0.217 138 A C 2.039 179.608 177.584 -0.026 0.000 1.186 138 A CA 2.426 54.430 52.037 -0.056 0.000 0.624 138 A CB -0.924 18.117 19.000 0.068 0.000 0.822 138 A HN 0.697 nan 8.150 nan 0.000 0.444 139 N N -0.035 118.663 118.700 -0.003 0.000 2.166 139 N HA -0.073 4.668 4.740 0.002 0.000 0.186 139 N C 1.908 177.439 175.510 0.036 0.000 1.019 139 N CA 1.080 54.144 53.050 0.025 0.000 0.856 139 N CB -0.244 38.256 38.487 0.021 0.000 0.993 139 N HN 0.514 nan 8.380 nan 0.000 0.426 140 A N 1.004 123.822 122.820 -0.004 0.000 1.930 140 A HA -0.031 4.290 4.320 0.002 0.000 0.217 140 A C 2.080 179.690 177.584 0.043 0.000 1.175 140 A CA 0.871 52.935 52.037 0.046 0.000 0.627 140 A CB -0.579 18.486 19.000 0.108 0.000 0.815 140 A HN 0.184 nan 8.150 nan 0.000 0.443 141 L N -1.000 120.115 121.223 -0.180 0.000 2.275 141 L HA -0.134 4.207 4.340 0.002 0.000 0.215 141 L C 2.702 179.631 176.870 0.098 0.000 1.119 141 L CA 0.866 55.528 54.840 -0.298 0.000 0.790 141 L CB -0.244 41.163 42.059 -1.087 0.000 0.919 141 L HN 0.449 nan 8.230 nan 0.000 0.443 142 A N -1.940 120.970 122.820 0.151 0.000 2.238 142 A HA -0.124 4.198 4.320 0.002 0.000 0.210 142 A C 2.095 179.861 177.584 0.303 0.000 1.179 142 A CA 0.137 52.277 52.037 0.173 0.000 0.827 142 A CB -0.699 18.304 19.000 0.004 0.000 0.856 142 A HN 0.462 nan 8.150 nan 0.000 0.488 143 H N 0.329 119.502 119.070 0.172 0.000 2.387 143 H HA -0.030 4.527 4.556 0.002 0.000 0.299 143 H C 0.546 175.979 175.328 0.175 0.000 1.090 143 H CA 1.380 57.512 56.048 0.140 0.000 1.332 143 H CB 0.210 30.029 29.762 0.096 0.000 1.386 143 H HN 0.164 nan 8.280 nan 0.000 0.516 144 K N 0.811 121.239 120.400 0.047 0.000 2.437 144 K HA 0.022 4.343 4.320 0.002 0.000 0.198 144 K C -0.603 175.990 176.600 -0.011 0.000 1.024 144 K CA -0.219 56.030 56.287 -0.062 0.000 1.148 144 K CB -0.412 32.077 32.500 -0.019 0.000 0.860 144 K HN 0.244 nan 8.250 nan 0.000 0.515 145 Y N 1.667 121.929 120.300 -0.062 0.000 2.411 145 Y HA 0.039 4.591 4.550 0.002 0.000 0.333 145 Y C 1.138 176.996 175.900 -0.069 0.000 1.186 145 Y CA 0.039 58.076 58.100 -0.106 0.000 1.381 145 Y CB 0.448 38.891 38.460 -0.028 0.000 1.273 145 Y HN 0.285 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496