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 3fh9_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSGEEKAA VTGLWGKVKV DEVGGEALGR LLVVYPWTQR FFDSFGDLSS DATA SEQUENCE ASAVMGNPKV KAHGKKVLDS FSEGLQHLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLARHFGK EFTPQVQAAY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.979 176.094 -0.192 0.000 1.182 1 V CA 0.000 62.210 62.300 -0.150 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 2 H N 1.823 120.876 119.070 -0.028 0.000 2.646 2 H HA 0.702 5.254 4.556 -0.007 0.000 0.325 2 H C -0.305 174.999 175.328 -0.039 0.000 1.075 2 H CA -0.082 55.946 56.048 -0.032 0.000 1.421 2 H CB 1.348 31.093 29.762 -0.028 0.000 1.461 2 H HN 0.613 nan 8.280 nan 0.000 0.525 3 L N 2.645 123.908 121.223 0.066 0.000 2.371 3 L HA 0.139 4.474 4.340 -0.008 0.000 0.272 3 L C 0.575 177.454 176.870 0.015 0.000 1.124 3 L CA -0.020 54.825 54.840 0.009 0.000 0.816 3 L CB 1.035 43.068 42.059 -0.042 0.000 1.129 3 L HN 0.733 nan 8.230 nan 0.000 0.448 4 S N 1.277 116.972 115.700 -0.008 0.000 2.608 4 S HA 0.237 4.702 4.470 -0.008 0.000 0.261 4 S C 1.382 175.964 174.600 -0.030 0.000 1.314 4 S CA -0.209 57.979 58.200 -0.019 0.000 0.992 4 S CB 0.965 64.151 63.200 -0.023 0.000 0.935 4 S HN 0.793 nan 8.310 nan 0.000 0.564 5 G N 0.620 109.402 108.800 -0.031 0.000 2.469 5 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.219 5 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.219 5 G C 1.291 176.170 174.900 -0.035 0.000 1.150 5 G CA 0.667 45.748 45.100 -0.032 0.000 0.763 5 G HN 0.748 nan 8.290 nan 0.000 0.561 6 E N 0.704 120.884 120.200 -0.034 0.000 2.072 6 E HA -0.059 4.286 4.350 -0.008 0.000 0.190 6 E C 2.453 179.023 176.600 -0.050 0.000 0.982 6 E CA 0.843 57.221 56.400 -0.036 0.000 0.803 6 E CB -0.305 29.376 29.700 -0.031 0.000 0.755 6 E HN 0.613 nan 8.360 nan 0.000 0.453 7 E N 0.878 121.043 120.200 -0.058 0.000 2.077 7 E HA -0.178 4.167 4.350 -0.008 0.000 0.193 7 E C 2.091 178.625 176.600 -0.109 0.000 0.989 7 E CA 1.093 57.442 56.400 -0.084 0.000 0.800 7 E CB -0.044 29.609 29.700 -0.079 0.000 0.746 7 E HN 0.080 nan 8.360 nan 0.000 0.452 8 K N 0.717 121.065 120.400 -0.087 0.000 2.057 8 K HA -0.139 4.176 4.320 -0.008 0.000 0.207 8 K C 2.138 178.690 176.600 -0.080 0.000 1.049 8 K CA 1.158 57.389 56.287 -0.094 0.000 0.931 8 K CB -0.105 32.355 32.500 -0.067 0.000 0.714 8 K HN 0.097 nan 8.250 nan 0.000 0.440 9 A N 0.996 123.782 122.820 -0.055 0.000 1.908 9 A HA -0.127 4.188 4.320 -0.008 0.000 0.218 9 A C 2.306 179.872 177.584 -0.030 0.000 1.181 9 A CA 1.938 53.955 52.037 -0.034 0.000 0.627 9 A CB -0.785 18.200 19.000 -0.025 0.000 0.818 9 A HN 0.493 nan 8.150 nan 0.000 0.445 10 A N -0.734 122.057 122.820 -0.048 0.000 1.930 10 A HA 0.068 4.383 4.320 -0.008 0.000 0.217 10 A C 2.224 179.796 177.584 -0.021 0.000 1.175 10 A CA 1.610 53.627 52.037 -0.034 0.000 0.627 10 A CB -0.819 18.150 19.000 -0.052 0.000 0.815 10 A HN 0.353 nan 8.150 nan 0.000 0.443 11 V N -0.238 119.593 119.914 -0.138 0.000 2.295 11 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 11 V C 2.764 178.870 176.094 0.020 0.000 1.049 11 V CA 2.525 64.676 62.300 -0.248 0.000 1.024 11 V CB -1.224 30.310 31.823 -0.481 0.000 0.648 11 V HN 0.597 nan 8.190 nan 0.000 0.447 12 T N 0.206 114.760 114.554 0.001 0.000 2.746 12 T HA -0.119 4.226 4.350 -0.008 0.000 0.267 12 T C 1.885 176.661 174.700 0.128 0.000 1.039 12 T CA 1.528 63.671 62.100 0.071 0.000 1.142 12 T CB -0.658 68.223 68.868 0.022 0.000 0.866 12 T HN 0.627 nan 8.240 nan 0.000 0.444 13 G N 1.130 109.983 108.800 0.087 0.000 2.421 13 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.216 13 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.216 13 G C 1.515 176.473 174.900 0.097 0.000 1.171 13 G CA 0.633 45.782 45.100 0.081 0.000 0.775 13 G HN 0.409 nan 8.290 nan 0.000 0.543 14 L N -0.742 120.547 121.223 0.109 0.000 2.109 14 L HA 0.152 4.487 4.340 -0.008 0.000 0.207 14 L C 2.426 179.363 176.870 0.113 0.000 1.086 14 L CA 1.191 56.031 54.840 0.000 0.000 0.760 14 L CB -0.299 41.732 42.059 -0.048 0.000 0.910 14 L HN 0.461 nan 8.230 nan 0.000 0.437 15 W N 0.062 121.411 121.300 0.082 0.000 2.402 15 W HA -0.115 4.539 4.660 -0.010 0.000 0.286 15 W C 1.884 178.456 176.519 0.089 0.000 1.221 15 W CA 1.144 58.553 57.345 0.108 0.000 1.257 15 W CB -0.208 29.338 29.460 0.145 0.000 1.120 15 W HN 0.365 nan 8.180 nan 0.000 0.551 16 G N 0.450 109.376 108.800 0.210 0.000 2.509 16 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.218 16 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.218 16 G C 1.406 176.342 174.900 0.059 0.000 1.124 16 G CA 0.501 45.668 45.100 0.112 0.000 0.776 16 G HN 0.248 nan 8.290 nan 0.000 0.547 17 K N -0.239 120.213 120.400 0.087 0.000 2.358 17 K HA 0.243 4.558 4.320 -0.008 0.000 0.197 17 K C 0.237 176.927 176.600 0.150 0.000 1.025 17 K CA -0.346 56.030 56.287 0.148 0.000 1.104 17 K CB 1.122 33.794 32.500 0.287 0.000 0.855 17 K HN 0.092 nan 8.250 nan 0.000 0.531 18 V N 2.864 122.779 119.914 0.001 0.000 2.655 18 V HA -0.034 4.082 4.120 -0.008 0.000 0.300 18 V C 0.393 176.376 176.094 -0.185 0.000 1.044 18 V CA 0.081 62.296 62.300 -0.141 0.000 1.095 18 V CB 0.670 32.149 31.823 -0.573 0.000 0.952 18 V HN 0.168 nan 8.190 nan 0.000 0.485 19 K N 4.170 124.465 120.400 -0.175 0.000 2.228 19 K HA 0.136 4.451 4.320 -0.008 0.000 0.284 19 K C 0.925 177.421 176.600 -0.174 0.000 1.088 19 K CA -0.275 55.927 56.287 -0.141 0.000 0.941 19 K CB 0.713 33.158 32.500 -0.092 0.000 1.158 19 K HN 0.534 nan 8.250 nan 0.000 0.438 20 V N 1.659 121.479 119.914 -0.157 0.000 2.469 20 V HA -0.254 3.861 4.120 -0.008 0.000 0.251 20 V C 1.579 177.619 176.094 -0.089 0.000 1.064 20 V CA 1.976 64.192 62.300 -0.140 0.000 1.066 20 V CB -0.362 31.407 31.823 -0.091 0.000 0.667 20 V HN 0.719 nan 8.190 nan 0.000 0.461 21 D N -1.254 119.105 120.400 -0.069 0.000 2.340 21 D HA -0.029 4.606 4.640 -0.008 0.000 0.220 21 D C 1.947 178.218 176.300 -0.048 0.000 1.039 21 D CA 0.565 54.538 54.000 -0.046 0.000 0.866 21 D CB 0.265 41.045 40.800 -0.033 0.000 0.913 21 D HN 0.559 nan 8.370 nan 0.000 0.523 22 E N -1.436 118.722 120.200 -0.070 0.000 2.357 22 E HA 0.056 4.401 4.350 -0.008 0.000 0.202 22 E C 1.939 178.482 176.600 -0.094 0.000 0.855 22 E CA 0.024 56.392 56.400 -0.055 0.000 1.048 22 E CB 0.566 30.258 29.700 -0.013 0.000 1.037 22 E HN 0.001 nan 8.360 nan 0.000 0.499 23 V N 1.307 121.105 119.914 -0.193 0.000 2.343 23 V HA -0.171 3.944 4.120 -0.008 0.000 0.247 23 V C 2.272 178.263 176.094 -0.172 0.000 1.051 23 V CA 2.221 64.345 62.300 -0.292 0.000 1.036 23 V CB -0.750 30.816 31.823 -0.428 0.000 0.654 23 V HN 0.406 nan 8.190 nan 0.000 0.451 24 G N -0.064 108.668 108.800 -0.113 0.000 2.418 24 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.217 24 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.217 24 G C 1.633 176.518 174.900 -0.025 0.000 1.158 24 G CA 0.886 45.958 45.100 -0.047 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.545 25 G N 0.275 109.060 108.800 -0.026 0.000 2.422 25 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.218 25 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.218 25 G C 1.542 176.432 174.900 -0.016 0.000 1.146 25 G CA 1.156 46.250 45.100 -0.011 0.000 0.769 25 G HN 0.528 nan 8.290 nan 0.000 0.547 26 E N 0.373 120.558 120.200 -0.026 0.000 2.072 26 E HA -0.000 4.345 4.350 -0.008 0.000 0.191 26 E C 2.789 179.375 176.600 -0.024 0.000 0.985 26 E CA 0.834 57.224 56.400 -0.017 0.000 0.801 26 E CB -0.190 29.517 29.700 0.010 0.000 0.750 26 E HN 0.329 nan 8.360 nan 0.000 0.452 27 A N 1.136 123.933 122.820 -0.038 0.000 1.877 27 A HA -0.183 4.132 4.320 -0.008 0.000 0.216 27 A C 2.136 179.722 177.584 0.003 0.000 1.186 27 A CA 1.307 53.329 52.037 -0.026 0.000 0.620 27 A CB -0.730 18.242 19.000 -0.046 0.000 0.822 27 A HN 0.367 nan 8.150 nan 0.000 0.443 28 L N 0.060 121.286 121.223 0.005 0.000 2.046 28 L HA -0.026 4.309 4.340 -0.008 0.000 0.208 28 L C 2.451 179.300 176.870 -0.036 0.000 1.077 28 L CA 2.184 57.021 54.840 -0.004 0.000 0.747 28 L CB -1.002 41.053 42.059 -0.007 0.000 0.896 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 G N -0.951 107.831 108.800 -0.030 0.000 2.421 29 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.216 29 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.216 29 G C 1.753 176.631 174.900 -0.036 0.000 1.171 29 G CA 0.743 45.822 45.100 -0.034 0.000 0.775 29 G HN 0.370 nan 8.290 nan 0.000 0.543 30 R N -0.551 119.932 120.500 -0.029 0.000 2.096 30 R HA 0.009 4.344 4.340 -0.008 0.000 0.235 30 R C 2.484 178.763 176.300 -0.036 0.000 1.127 30 R CA 0.960 57.035 56.100 -0.041 0.000 0.968 30 R CB -0.503 29.779 30.300 -0.031 0.000 0.861 30 R HN 0.367 nan 8.270 nan 0.000 0.440 31 L N 0.851 122.086 121.223 0.021 0.000 2.013 31 L HA -0.194 4.141 4.340 -0.008 0.000 0.212 31 L C 1.784 178.659 176.870 0.007 0.000 1.073 31 L CA 1.749 56.644 54.840 0.092 0.000 0.753 31 L CB -0.318 41.799 42.059 0.097 0.000 0.890 31 L HN 0.063 nan 8.230 nan 0.000 0.432 32 L N -1.603 119.600 121.223 -0.034 0.000 2.217 32 L HA -0.095 4.240 4.340 -0.008 0.000 0.211 32 L C 2.241 179.058 176.870 -0.088 0.000 1.107 32 L CA 1.014 55.822 54.840 -0.053 0.000 0.783 32 L CB -0.733 41.305 42.059 -0.035 0.000 0.919 32 L HN 0.108 nan 8.230 nan 0.000 0.442 33 V N -2.087 117.767 119.914 -0.101 0.000 2.500 33 V HA -0.092 4.023 4.120 -0.008 0.000 0.243 33 V C 2.221 178.201 176.094 -0.190 0.000 1.039 33 V CA 0.911 63.143 62.300 -0.113 0.000 1.053 33 V CB 0.076 31.846 31.823 -0.088 0.000 0.695 33 V HN 0.161 nan 8.190 nan 0.000 0.463 34 V N -1.261 118.475 119.914 -0.297 0.000 2.453 34 V HA -0.119 3.996 4.120 -0.008 0.000 0.247 34 V C 0.822 176.464 176.094 -0.753 0.000 1.048 34 V CA 1.356 63.327 62.300 -0.550 0.000 1.049 34 V CB -0.582 30.791 31.823 -0.750 0.000 0.672 34 V HN 0.607 nan 8.190 nan 0.000 0.457 35 Y N 0.468 120.559 120.300 -0.347 0.000 2.747 35 Y HA 0.389 4.935 4.550 -0.007 0.000 0.362 35 Y C -1.668 173.648 175.900 -0.973 0.000 1.026 35 Y CA -3.049 54.531 58.100 -0.867 0.000 1.135 35 Y CB 0.284 38.163 38.460 -0.968 0.000 1.175 35 Y HN 0.163 nan 8.280 nan 0.000 0.643 36 P HA -0.174 nan 4.420 nan 0.000 0.222 36 P C 1.185 178.464 177.300 -0.034 0.000 1.147 36 P CA 1.346 64.367 63.100 -0.131 0.000 0.790 36 P CB -0.050 31.656 31.700 0.010 0.000 0.780 37 W N 1.227 122.605 121.300 0.130 0.000 2.421 37 W HA -0.103 4.560 4.660 0.005 0.000 0.270 37 W C 1.661 178.271 176.519 0.151 0.000 1.233 37 W CA 1.636 59.043 57.345 0.103 0.000 1.226 37 W CB -2.457 27.056 29.460 0.088 0.000 1.121 37 W HN -0.052 nan 8.180 nan 0.000 0.579 38 T N -1.386 113.043 114.554 -0.208 0.000 2.929 38 T HA -0.222 4.123 4.350 -0.008 0.000 0.271 38 T C 1.540 176.438 174.700 0.330 0.000 1.085 38 T CA 1.625 63.837 62.100 0.187 0.000 1.125 38 T CB -0.633 68.272 68.868 0.061 0.000 0.874 38 T HN 0.478 nan 8.240 nan 0.000 0.494 39 Q N 0.612 120.513 119.800 0.167 0.000 2.197 39 Q HA -0.133 4.202 4.340 -0.008 0.000 0.207 39 Q C 2.493 178.578 176.000 0.142 0.000 0.984 39 Q CA 1.517 57.424 55.803 0.173 0.000 0.869 39 Q CB -0.313 28.479 28.738 0.089 0.000 0.906 39 Q HN 0.569 nan 8.270 nan 0.000 0.426 40 R N 0.041 120.565 120.500 0.041 0.000 2.120 40 R HA -0.142 4.193 4.340 -0.008 0.000 0.234 40 R C 1.477 177.631 176.300 -0.244 0.000 1.123 40 R CA 1.129 57.153 56.100 -0.127 0.000 0.975 40 R CB -0.058 30.108 30.300 -0.224 0.000 0.866 40 R HN 0.213 nan 8.270 nan 0.000 0.446 41 F N -0.968 118.898 119.950 -0.140 0.000 2.502 41 F HA -0.027 4.490 4.527 -0.016 0.000 0.298 41 F C 0.718 176.050 175.800 -0.780 0.000 1.111 41 F CA 0.738 58.461 58.000 -0.462 0.000 1.445 41 F CB 0.209 38.821 39.000 -0.648 0.000 1.081 41 F HN -0.049 nan 8.300 nan 0.000 0.558 42 F N -1.128 118.757 119.950 -0.108 0.000 2.855 42 F HA 0.195 4.715 4.527 -0.012 0.000 0.317 42 F C 1.391 177.052 175.800 -0.232 0.000 1.169 42 F CA -0.703 57.043 58.000 -0.424 0.000 1.299 42 F CB -0.417 38.227 39.000 -0.592 0.000 0.962 42 F HN -0.189 nan 8.300 nan 0.000 0.506 43 D N 0.506 120.900 120.400 -0.010 0.000 2.182 43 D HA -0.174 4.461 4.640 -0.008 0.000 0.201 43 D C 2.288 178.650 176.300 0.103 0.000 0.986 43 D CA 1.830 55.856 54.000 0.043 0.000 0.847 43 D CB 0.159 40.959 40.800 -0.000 0.000 0.942 43 D HN 0.305 nan 8.370 nan 0.000 0.467 44 S N -0.945 114.831 115.700 0.127 0.000 2.561 44 S HA -0.058 4.407 4.470 -0.008 0.000 0.225 44 S C 1.615 176.454 174.600 0.399 0.000 0.977 44 S CA 0.010 58.340 58.200 0.217 0.000 0.926 44 S CB -0.441 62.877 63.200 0.196 0.000 0.769 44 S HN 0.035 nan 8.310 nan 0.000 0.533 45 F N 2.459 122.468 119.950 0.098 0.000 2.615 45 F HA 0.433 4.956 4.527 -0.005 0.000 0.297 45 F C 1.902 177.736 175.800 0.057 0.000 1.124 45 F CA -0.229 57.822 58.000 0.085 0.000 1.451 45 F CB -0.501 38.565 39.000 0.110 0.000 1.103 45 F HN 0.529 nan 8.300 nan 0.000 0.569 46 G N -0.362 108.577 108.800 0.231 0.000 2.358 46 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.198 46 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.198 46 G C -1.201 173.764 174.900 0.107 0.000 1.220 46 G CA -0.518 44.660 45.100 0.131 0.000 1.187 46 G HN 0.025 nan 8.290 nan 0.000 0.544 47 D N 1.237 121.682 120.400 0.076 0.000 2.339 47 D HA 0.482 5.117 4.640 -0.008 0.000 0.256 47 D C 1.059 177.395 176.300 0.060 0.000 1.214 47 D CA 0.064 54.099 54.000 0.058 0.000 0.877 47 D CB 0.372 41.196 40.800 0.040 0.000 1.111 47 D HN 0.451 nan 8.370 nan 0.000 0.478 48 L N 2.907 124.165 121.223 0.058 0.000 3.289 48 L HA 0.102 4.437 4.340 -0.008 0.000 0.291 48 L C 1.726 178.617 176.870 0.035 0.000 1.279 48 L CA -0.221 54.650 54.840 0.051 0.000 1.025 48 L CB 0.306 42.407 42.059 0.069 0.000 1.413 48 L HN 0.296 nan 8.230 nan 0.000 0.593 49 S N -1.345 114.373 115.700 0.030 0.000 2.522 49 S HA 0.067 4.532 4.470 -0.008 0.000 0.227 49 S C 0.832 175.441 174.600 0.016 0.000 0.986 49 S CA 0.321 58.535 58.200 0.024 0.000 0.929 49 S CB -0.016 63.198 63.200 0.023 0.000 0.769 49 S HN 0.434 nan 8.310 nan 0.000 0.529 50 S N -1.108 114.599 115.700 0.011 0.000 2.618 50 S HA 0.829 5.294 4.470 -0.008 0.000 0.277 50 S C 0.874 175.471 174.600 -0.003 0.000 1.138 50 S CA -0.463 57.739 58.200 0.003 0.000 0.844 50 S CB 1.087 64.288 63.200 0.002 0.000 1.127 50 S HN 0.366 nan 8.310 nan 0.000 0.474 51 A N 1.867 124.680 122.820 -0.011 0.000 1.892 51 A HA -0.046 4.269 4.320 -0.008 0.000 0.218 51 A C 2.189 179.764 177.584 -0.015 0.000 1.188 51 A CA 2.475 54.500 52.037 -0.019 0.000 0.631 51 A CB -1.731 17.254 19.000 -0.026 0.000 0.822 51 A HN 1.000 nan 8.150 nan 0.000 0.447 52 S N 0.114 115.807 115.700 -0.011 0.000 2.368 52 S HA -0.058 4.407 4.470 -0.008 0.000 0.225 52 S C 2.290 176.888 174.600 -0.004 0.000 1.030 52 S CA 1.271 59.466 58.200 -0.009 0.000 0.999 52 S CB -0.595 62.600 63.200 -0.008 0.000 0.844 52 S HN 0.846 nan 8.310 nan 0.000 0.459 53 A N 1.408 124.229 122.820 0.001 0.000 1.877 53 A HA -0.053 4.262 4.320 -0.008 0.000 0.216 53 A C 2.386 179.978 177.584 0.013 0.000 1.186 53 A CA 1.642 53.685 52.037 0.009 0.000 0.620 53 A CB -1.029 17.980 19.000 0.015 0.000 0.822 53 A HN 0.339 nan 8.150 nan 0.000 0.443 54 V N -0.025 119.895 119.914 0.009 0.000 2.295 54 V HA -0.271 3.844 4.120 -0.008 0.000 0.246 54 V C 2.520 178.615 176.094 0.003 0.000 1.049 54 V CA 1.999 64.305 62.300 0.010 0.000 1.024 54 V CB -0.647 31.174 31.823 -0.003 0.000 0.648 54 V HN 0.515 nan 8.190 nan 0.000 0.447 55 M N 0.239 119.835 119.600 -0.007 0.000 2.562 55 M HA 0.091 4.566 4.480 -0.008 0.000 0.257 55 M C 1.904 178.199 176.300 -0.009 0.000 1.099 55 M CA 1.265 56.558 55.300 -0.011 0.000 1.099 55 M CB -1.246 31.343 32.600 -0.018 0.000 1.427 55 M HN 0.417 nan 8.290 nan 0.000 0.489 56 G N -0.144 108.653 108.800 -0.005 0.000 3.126 56 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.224 56 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.224 56 G C 0.508 175.407 174.900 -0.002 0.000 1.142 56 G CA -0.273 44.824 45.100 -0.005 0.000 0.759 56 G HN 0.364 nan 8.290 nan 0.000 0.550 57 N N 1.468 120.171 118.700 0.005 0.000 2.430 57 N HA 0.139 4.874 4.740 -0.008 0.000 0.265 57 N C -1.194 174.310 175.510 -0.010 0.000 1.100 57 N CA -1.450 51.606 53.050 0.009 0.000 0.961 57 N CB 2.370 40.882 38.487 0.041 0.000 1.075 57 N HN -0.062 nan 8.380 nan 0.000 0.478 58 P HA -0.086 nan 4.420 nan 0.000 0.219 58 P C 0.668 177.910 177.300 -0.098 0.000 1.150 58 P CA 1.213 64.281 63.100 -0.052 0.000 0.814 58 P CB 0.531 32.201 31.700 -0.051 0.000 0.787 59 K N -0.331 119.965 120.400 -0.174 0.000 2.155 59 K HA -0.017 4.298 4.320 -0.008 0.000 0.203 59 K C 2.109 178.524 176.600 -0.309 0.000 1.052 59 K CA 0.779 56.813 56.287 -0.421 0.000 0.948 59 K CB -0.483 31.527 32.500 -0.818 0.000 0.728 59 K HN -0.026 nan 8.250 nan 0.000 0.448 60 V N 1.874 121.774 119.914 -0.023 0.000 2.295 60 V HA -0.270 3.845 4.120 -0.008 0.000 0.246 60 V C 2.343 178.476 176.094 0.065 0.000 1.049 60 V CA 1.708 64.082 62.300 0.122 0.000 1.024 60 V CB -0.359 31.512 31.823 0.080 0.000 0.648 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 K N 0.167 120.576 120.400 0.014 0.000 2.026 61 K HA -0.187 4.128 4.320 -0.008 0.000 0.208 61 K C 2.194 178.804 176.600 0.017 0.000 1.048 61 K CA 1.630 57.921 56.287 0.007 0.000 0.929 61 K CB -0.350 32.144 32.500 -0.011 0.000 0.713 61 K HN 0.425 nan 8.250 nan 0.000 0.439 62 A N 0.168 122.991 122.820 0.004 0.000 1.902 62 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 62 A C 1.951 179.583 177.584 0.079 0.000 1.181 62 A CA 1.916 53.963 52.037 0.016 0.000 0.623 62 A CB -0.868 18.119 19.000 -0.022 0.000 0.818 62 A HN 0.569 nan 8.150 nan 0.000 0.443 63 H N -0.394 118.703 119.070 0.045 0.000 2.389 63 H HA 0.018 4.568 4.556 -0.010 0.000 0.299 63 H C 2.161 177.570 175.328 0.135 0.000 1.081 63 H CA 1.616 57.754 56.048 0.150 0.000 1.345 63 H CB -0.522 29.441 29.762 0.335 0.000 1.393 63 H HN 0.351 nan 8.280 nan 0.000 0.520 64 G N 0.970 109.822 108.800 0.086 0.000 2.469 64 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.220 64 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.220 64 G C 1.777 176.679 174.900 0.002 0.000 1.136 64 G CA 0.854 45.970 45.100 0.027 0.000 0.759 64 G HN 0.317 nan 8.290 nan 0.000 0.562 65 K N 0.827 121.228 120.400 0.002 0.000 2.057 65 K HA -0.064 4.251 4.320 -0.008 0.000 0.207 65 K C 2.467 179.079 176.600 0.020 0.000 1.049 65 K CA 1.309 57.602 56.287 0.010 0.000 0.931 65 K CB -0.283 32.222 32.500 0.008 0.000 0.714 65 K HN 0.276 nan 8.250 nan 0.000 0.440 66 K N 0.227 120.612 120.400 -0.025 0.000 2.057 66 K HA -0.091 4.224 4.320 -0.008 0.000 0.207 66 K C 2.089 178.694 176.600 0.008 0.000 1.049 66 K CA 1.214 57.487 56.287 -0.024 0.000 0.931 66 K CB -0.066 32.390 32.500 -0.073 0.000 0.714 66 K HN -0.056 nan 8.250 nan 0.000 0.440 67 V N 1.608 121.500 119.914 -0.036 0.000 2.287 67 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 67 V C 2.199 178.482 176.094 0.314 0.000 1.053 67 V CA 1.510 63.884 62.300 0.123 0.000 1.027 67 V CB -0.403 31.501 31.823 0.134 0.000 0.646 67 V HN 0.249 nan 8.190 nan 0.000 0.447 68 L N 0.262 121.637 121.223 0.254 0.000 2.042 68 L HA -0.203 4.132 4.340 -0.008 0.000 0.210 68 L C 2.165 179.270 176.870 0.391 0.000 1.076 68 L CA 2.082 57.124 54.840 0.336 0.000 0.749 68 L CB -0.809 41.345 42.059 0.160 0.000 0.893 68 L HN 0.314 nan 8.230 nan 0.000 0.432 69 D N -1.377 119.171 120.400 0.246 0.000 2.149 69 D HA -0.196 4.439 4.640 -0.008 0.000 0.198 69 D C 2.356 178.784 176.300 0.213 0.000 0.990 69 D CA 1.438 55.566 54.000 0.214 0.000 0.839 69 D CB -0.084 40.792 40.800 0.127 0.000 0.948 69 D HN 0.355 nan 8.370 nan 0.000 0.460 70 S N -0.798 115.025 115.700 0.206 0.000 2.355 70 S HA -0.127 4.338 4.470 -0.008 0.000 0.222 70 S C 1.877 176.610 174.600 0.220 0.000 1.031 70 S CA 0.628 58.926 58.200 0.163 0.000 0.993 70 S CB -0.378 62.921 63.200 0.165 0.000 0.859 70 S HN 0.121 nan 8.310 nan 0.000 0.453 71 F N 1.933 122.018 119.950 0.225 0.000 2.120 71 F HA -0.120 4.399 4.527 -0.012 0.000 0.300 71 F C 2.862 178.691 175.800 0.049 0.000 1.095 71 F CA 1.578 59.673 58.000 0.157 0.000 1.249 71 F CB -0.673 38.416 39.000 0.149 0.000 0.995 71 F HN 0.173 nan 8.300 nan 0.000 0.480 72 S N -0.732 115.172 115.700 0.340 0.000 2.368 72 S HA -0.252 4.213 4.470 -0.008 0.000 0.225 72 S C 1.992 176.655 174.600 0.105 0.000 1.030 72 S CA 1.439 59.780 58.200 0.235 0.000 0.999 72 S CB -0.399 63.064 63.200 0.439 0.000 0.844 72 S HN 0.478 nan 8.310 nan 0.000 0.459 73 E N 0.789 121.049 120.200 0.100 0.000 2.077 73 E HA -0.118 4.227 4.350 -0.008 0.000 0.193 73 E C 2.249 178.883 176.600 0.057 0.000 0.989 73 E CA 1.031 57.461 56.400 0.051 0.000 0.800 73 E CB -0.463 29.214 29.700 -0.040 0.000 0.746 73 E HN 0.512 nan 8.360 nan 0.000 0.452 74 G N 1.434 110.264 108.800 0.050 0.000 2.469 74 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.220 74 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.220 74 G C 1.559 176.493 174.900 0.056 0.000 1.136 74 G CA 0.770 45.954 45.100 0.141 0.000 0.759 74 G HN 0.238 nan 8.290 nan 0.000 0.562 75 L N 0.089 121.290 121.223 -0.036 0.000 2.353 75 L HA -0.054 4.281 4.340 -0.008 0.000 0.220 75 L C 2.650 179.445 176.870 -0.124 0.000 1.133 75 L CA 0.679 55.438 54.840 -0.134 0.000 0.798 75 L CB -0.152 41.729 42.059 -0.296 0.000 0.922 75 L HN 0.230 nan 8.230 nan 0.000 0.445 76 Q N -1.169 118.556 119.800 -0.125 0.000 2.360 76 Q HA 0.046 4.381 4.340 -0.008 0.000 0.202 76 Q C 0.102 175.766 176.000 -0.559 0.000 0.915 76 Q CA 0.581 56.204 55.803 -0.299 0.000 0.943 76 Q CB 0.406 28.951 28.738 -0.322 0.000 1.064 76 Q HN 0.602 nan 8.270 nan 0.000 0.511 77 H N -0.576 118.463 119.070 -0.051 0.000 2.779 77 H HA 0.251 4.801 4.556 -0.009 0.000 0.230 77 H C 0.953 176.259 175.328 -0.037 0.000 1.365 77 H CA -0.123 55.896 56.048 -0.048 0.000 1.086 77 H CB 0.113 29.833 29.762 -0.070 0.000 2.038 77 H HN -0.050 nan 8.280 nan 0.000 0.558 78 L N -0.084 121.148 121.223 0.015 0.000 2.353 78 L HA -0.114 4.221 4.340 -0.008 0.000 0.220 78 L C 0.839 177.700 176.870 -0.014 0.000 1.133 78 L CA 1.185 56.022 54.840 -0.004 0.000 0.798 78 L CB 0.154 42.189 42.059 -0.040 0.000 0.922 78 L HN 0.413 nan 8.230 nan 0.000 0.445 79 D N -1.025 119.378 120.400 0.004 0.000 2.363 79 D HA 0.022 4.657 4.640 -0.008 0.000 0.214 79 D C 0.325 176.622 176.300 -0.004 0.000 1.093 79 D CA 0.360 54.354 54.000 -0.010 0.000 0.837 79 D CB 0.203 41.021 40.800 0.031 0.000 0.948 79 D HN 0.120 nan 8.370 nan 0.000 0.507 80 N N 0.507 119.217 118.700 0.017 0.000 2.636 80 N HA 0.121 4.856 4.740 -0.008 0.000 0.287 80 N C 0.718 176.227 175.510 -0.001 0.000 1.817 80 N CA -0.025 53.025 53.050 -0.001 0.000 0.842 80 N CB 0.036 38.526 38.487 0.006 0.000 1.353 80 N HN -0.095 nan 8.380 nan 0.000 0.500 81 L N 0.013 121.244 121.223 0.013 0.000 2.156 81 L HA 0.010 4.345 4.340 -0.008 0.000 0.208 81 L C 2.033 178.954 176.870 0.086 0.000 1.095 81 L CA 0.901 55.799 54.840 0.096 0.000 0.770 81 L CB -0.031 42.080 42.059 0.088 0.000 0.914 81 L HN 0.251 nan 8.230 nan 0.000 0.439 82 K N 0.042 120.397 120.400 -0.075 0.000 2.057 82 K HA -0.100 4.215 4.320 -0.008 0.000 0.206 82 K C 2.150 178.699 176.600 -0.086 0.000 1.050 82 K CA 1.360 57.497 56.287 -0.250 0.000 0.935 82 K CB -0.430 31.787 32.500 -0.472 0.000 0.715 82 K HN 0.374 nan 8.250 nan 0.000 0.439 83 G N 0.635 109.396 108.800 -0.066 0.000 2.402 83 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.216 83 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.216 83 G C 1.484 176.334 174.900 -0.083 0.000 1.162 83 G CA 1.118 46.189 45.100 -0.048 0.000 0.777 83 G HN 0.203 nan 8.290 nan 0.000 0.539 84 T N 0.853 115.321 114.554 -0.144 0.000 2.708 84 T HA -0.076 4.269 4.350 -0.008 0.000 0.266 84 T C 1.626 176.107 174.700 -0.365 0.000 1.037 84 T CA 0.939 62.846 62.100 -0.322 0.000 1.146 84 T CB -0.277 68.338 68.868 -0.423 0.000 0.865 84 T HN 0.240 nan 8.240 nan 0.000 0.435 85 F N 0.636 120.552 119.950 -0.057 0.000 2.693 85 F HA 0.514 5.039 4.527 -0.003 0.000 0.303 85 F C 2.002 177.826 175.800 0.041 0.000 1.097 85 F CA -0.607 57.370 58.000 -0.038 0.000 1.330 85 F CB -0.427 38.522 39.000 -0.085 0.000 1.067 85 F HN 0.085 nan 8.300 nan 0.000 0.565 86 A N 0.576 123.517 122.820 0.202 0.000 1.883 86 A HA -0.256 4.059 4.320 -0.008 0.000 0.217 86 A C 2.417 180.043 177.584 0.069 0.000 1.186 86 A CA 1.960 54.111 52.037 0.190 0.000 0.624 86 A CB -0.544 18.546 19.000 0.150 0.000 0.822 86 A HN 0.342 nan 8.150 nan 0.000 0.444 87 K N -0.412 120.011 120.400 0.040 0.000 2.026 87 K HA -0.085 4.230 4.320 -0.008 0.000 0.208 87 K C 1.930 178.560 176.600 0.051 0.000 1.048 87 K CA 1.534 57.835 56.287 0.022 0.000 0.929 87 K CB -0.320 32.181 32.500 0.002 0.000 0.713 87 K HN 0.470 nan 8.250 nan 0.000 0.439 88 L N 0.685 121.967 121.223 0.099 0.000 2.141 88 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 88 L C 2.677 179.669 176.870 0.203 0.000 1.094 88 L CA 1.040 55.988 54.840 0.180 0.000 0.763 88 L CB -0.342 41.853 42.059 0.227 0.000 0.908 88 L HN 0.298 nan 8.230 nan 0.000 0.437 89 S N -0.208 115.555 115.700 0.104 0.000 2.355 89 S HA -0.258 4.207 4.470 -0.008 0.000 0.222 89 S C 1.936 176.535 174.600 -0.001 0.000 1.031 89 S CA 1.686 59.918 58.200 0.054 0.000 0.993 89 S CB -0.078 63.091 63.200 -0.051 0.000 0.859 89 S HN 0.455 nan 8.310 nan 0.000 0.453 90 E N -0.039 120.129 120.200 -0.054 0.000 2.070 90 E HA -0.198 4.147 4.350 -0.008 0.000 0.197 90 E C 2.074 178.623 176.600 -0.086 0.000 1.004 90 E CA 1.473 57.813 56.400 -0.100 0.000 0.805 90 E CB -0.302 29.354 29.700 -0.074 0.000 0.744 90 E HN 0.477 nan 8.360 nan 0.000 0.451 91 L N 0.391 121.603 121.223 -0.019 0.000 1.989 91 L HA -0.206 4.129 4.340 -0.008 0.000 0.211 91 L C 2.044 178.859 176.870 -0.091 0.000 1.071 91 L CA 2.214 57.021 54.840 -0.056 0.000 0.749 91 L CB -0.557 41.480 42.059 -0.036 0.000 0.890 91 L HN 0.212 nan 8.230 nan 0.000 0.431 92 H N -2.114 116.953 119.070 -0.005 0.000 2.421 92 H HA -0.165 4.386 4.556 -0.009 0.000 0.298 92 H C 2.328 177.663 175.328 0.012 0.000 1.087 92 H CA 1.678 57.780 56.048 0.090 0.000 1.330 92 H CB -0.537 29.416 29.762 0.317 0.000 1.388 92 H HN 0.565 nan 8.280 nan 0.000 0.526 93 C N 0.375 119.563 119.300 -0.187 0.000 2.587 93 C HA -0.088 4.367 4.460 -0.008 0.000 0.282 93 C C 2.243 177.052 174.990 -0.301 0.000 1.277 93 C CA 1.031 59.664 59.018 -0.643 0.000 1.702 93 C CB -0.458 26.531 27.740 -1.251 0.000 2.113 93 C HN 0.531 nan 8.230 nan 0.000 0.490 94 D N 0.309 120.554 120.400 -0.258 0.000 2.183 94 D HA -0.042 4.593 4.640 -0.008 0.000 0.203 94 D C 2.212 178.355 176.300 -0.262 0.000 0.969 94 D CA 1.093 54.989 54.000 -0.174 0.000 0.842 94 D CB -0.239 40.483 40.800 -0.131 0.000 0.957 94 D HN 0.541 nan 8.370 nan 0.000 0.484 95 K N -0.320 119.886 120.400 -0.323 0.000 2.329 95 K HA 0.243 4.558 4.320 -0.008 0.000 0.198 95 K C 2.066 178.369 176.600 -0.495 0.000 1.085 95 K CA 0.128 56.204 56.287 -0.352 0.000 0.961 95 K CB 0.406 32.786 32.500 -0.199 0.000 0.971 95 K HN 0.168 nan 8.250 nan 0.000 0.502 96 L N 0.244 121.226 121.223 -0.401 0.000 2.513 96 L HA 0.151 4.486 4.340 -0.008 0.000 0.222 96 L C -0.279 176.564 176.870 -0.045 0.000 1.096 96 L CA 0.018 54.720 54.840 -0.231 0.000 0.857 96 L CB -0.338 41.594 42.059 -0.211 0.000 1.026 96 L HN 0.264 nan 8.230 nan 0.000 0.469 97 H N -0.647 118.480 119.070 0.095 0.000 2.770 97 H HA -0.103 4.447 4.556 -0.010 0.000 0.309 97 H C -0.310 175.173 175.328 0.259 0.000 1.206 97 H CA 0.150 56.291 56.048 0.155 0.000 1.147 97 H CB -2.178 27.661 29.762 0.129 0.000 1.422 97 H HN 0.040 nan 8.280 nan 0.000 0.420 98 V N 1.045 121.100 119.914 0.234 0.000 2.432 98 V HA 0.046 4.161 4.120 -0.008 0.000 0.271 98 V C 1.062 177.144 176.094 -0.020 0.000 1.046 98 V CA -0.398 61.892 62.300 -0.017 0.000 0.945 98 V CB 1.460 33.153 31.823 -0.216 0.000 0.992 98 V HN 0.354 nan 8.190 nan 0.000 0.471 99 D N 6.593 126.974 120.400 -0.031 0.000 2.458 99 D HA 0.130 4.765 4.640 -0.008 0.000 0.243 99 D C -1.499 174.499 176.300 -0.503 0.000 1.146 99 D CA -1.018 52.896 54.000 -0.144 0.000 0.877 99 D CB 1.495 42.269 40.800 -0.043 0.000 1.176 99 D HN 0.292 nan 8.370 nan 0.000 0.461 100 P HA -0.144 nan 4.420 nan 0.000 0.221 100 P C 0.835 177.817 177.300 -0.530 0.000 1.145 100 P CA 0.681 63.241 63.100 -0.900 0.000 0.795 100 P CB 0.197 31.558 31.700 -0.564 0.000 0.775 101 E N 0.321 120.339 120.200 -0.304 0.000 2.160 101 E HA -0.196 4.149 4.350 -0.008 0.000 0.195 101 E C 1.662 178.172 176.600 -0.150 0.000 0.991 101 E CA 1.351 57.654 56.400 -0.160 0.000 0.810 101 E CB -0.961 28.682 29.700 -0.096 0.000 0.742 101 E HN 0.182 nan 8.360 nan 0.000 0.466 102 N N -0.373 118.192 118.700 -0.224 0.000 2.381 102 N HA -0.120 4.615 4.740 -0.008 0.000 0.182 102 N C 1.234 176.708 175.510 -0.059 0.000 1.025 102 N CA 0.818 53.786 53.050 -0.136 0.000 0.888 102 N CB -0.230 38.195 38.487 -0.103 0.000 0.965 102 N HN 0.235 nan 8.380 nan 0.000 0.438 103 F N 1.572 121.482 119.950 -0.068 0.000 2.186 103 F HA 0.015 4.543 4.527 0.001 0.000 0.299 103 F C 2.518 178.298 175.800 -0.034 0.000 1.090 103 F CA 0.457 58.413 58.000 -0.074 0.000 1.307 103 F CB -0.733 38.182 39.000 -0.141 0.000 1.019 103 F HN 0.008 nan 8.300 nan 0.000 0.489 104 R N 0.771 121.346 120.500 0.125 0.000 2.075 104 R HA -0.123 4.212 4.340 -0.008 0.000 0.232 104 R C 2.169 178.496 176.300 0.045 0.000 1.126 104 R CA 1.194 57.338 56.100 0.073 0.000 0.963 104 R CB -0.468 29.850 30.300 0.030 0.000 0.858 104 R HN 0.299 nan 8.270 nan 0.000 0.435 105 L N 0.739 121.949 121.223 -0.022 0.000 2.046 105 L HA -0.210 4.125 4.340 -0.008 0.000 0.208 105 L C 2.536 179.420 176.870 0.024 0.000 1.077 105 L CA 0.685 55.463 54.840 -0.102 0.000 0.747 105 L CB -0.539 41.276 42.059 -0.407 0.000 0.896 105 L HN 0.245 nan 8.230 nan 0.000 0.432 106 L N 0.507 121.777 121.223 0.079 0.000 2.046 106 L HA -0.073 4.262 4.340 -0.008 0.000 0.208 106 L C 2.379 179.329 176.870 0.134 0.000 1.077 106 L CA 2.104 57.025 54.840 0.134 0.000 0.747 106 L CB -1.181 40.995 42.059 0.194 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.692 108.204 108.800 0.160 0.000 2.440 107 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.218 107 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.218 107 G C 1.454 176.409 174.900 0.091 0.000 1.154 107 G CA 0.920 46.109 45.100 0.149 0.000 0.767 107 G HN 0.462 nan 8.290 nan 0.000 0.552 108 N N 0.147 118.904 118.700 0.095 0.000 2.216 108 N HA -0.051 4.684 4.740 -0.008 0.000 0.183 108 N C 2.362 177.922 175.510 0.083 0.000 1.017 108 N CA 0.821 53.928 53.050 0.095 0.000 0.861 108 N CB -0.340 38.209 38.487 0.104 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.428 109 V N 1.563 121.535 119.914 0.097 0.000 2.343 109 V HA -0.190 3.925 4.120 -0.008 0.000 0.247 109 V C 2.386 178.479 176.094 -0.001 0.000 1.051 109 V CA 1.058 63.402 62.300 0.073 0.000 1.036 109 V CB -0.568 31.321 31.823 0.110 0.000 0.654 109 V HN 0.198 nan 8.190 nan 0.000 0.451 110 L N 0.172 121.380 121.223 -0.026 0.000 2.042 110 L HA -0.150 4.185 4.340 -0.008 0.000 0.210 110 L C 2.370 179.159 176.870 -0.135 0.000 1.076 110 L CA 1.938 56.711 54.840 -0.111 0.000 0.749 110 L CB -0.600 41.339 42.059 -0.199 0.000 0.893 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 V N -1.217 118.657 119.914 -0.067 0.000 2.332 111 V HA -0.368 3.747 4.120 -0.008 0.000 0.248 111 V C 2.663 178.654 176.094 -0.170 0.000 1.055 111 V CA 1.915 64.175 62.300 -0.067 0.000 1.038 111 V CB -0.978 30.913 31.823 0.114 0.000 0.651 111 V HN 0.649 nan 8.190 nan 0.000 0.450 112 C N -0.549 118.706 119.300 -0.075 0.000 2.413 112 C HA -0.121 4.334 4.460 -0.008 0.000 0.277 112 C C 2.764 177.679 174.990 -0.125 0.000 1.265 112 C CA 0.989 59.962 59.018 -0.075 0.000 1.752 112 C CB -0.894 26.838 27.740 -0.014 0.000 1.998 112 C HN 0.459 nan 8.230 nan 0.000 0.489 113 V N 0.823 120.661 119.914 -0.126 0.000 2.358 113 V HA -0.205 3.910 4.120 -0.008 0.000 0.246 113 V C 2.313 178.308 176.094 -0.166 0.000 1.047 113 V CA 1.780 64.018 62.300 -0.104 0.000 1.035 113 V CB -0.611 31.136 31.823 -0.127 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.168 121.189 121.223 -0.337 0.000 2.046 114 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 114 L C 2.766 179.313 176.870 -0.538 0.000 1.077 114 L CA 1.572 56.158 54.840 -0.423 0.000 0.747 114 L CB -0.865 40.798 42.059 -0.660 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N 0.007 122.345 122.820 -0.804 0.000 1.883 115 A HA -0.264 4.051 4.320 -0.008 0.000 0.217 115 A C 2.457 179.976 177.584 -0.108 0.000 1.186 115 A CA 1.896 53.663 52.037 -0.449 0.000 0.624 115 A CB -0.606 18.262 19.000 -0.220 0.000 0.822 115 A HN 0.325 nan 8.150 nan 0.000 0.444 116 R N -1.500 118.952 120.500 -0.079 0.000 2.092 116 R HA -0.131 4.204 4.340 -0.008 0.000 0.231 116 R C 2.067 178.319 176.300 -0.081 0.000 1.119 116 R CA 1.486 57.558 56.100 -0.046 0.000 0.970 116 R CB -0.337 29.942 30.300 -0.035 0.000 0.864 116 R HN 0.761 nan 8.270 nan 0.000 0.440 117 H N -1.880 117.075 119.070 -0.192 0.000 2.436 117 H HA -0.058 4.493 4.556 -0.009 0.000 0.294 117 H C 1.099 176.163 175.328 -0.440 0.000 1.048 117 H CA 1.237 57.078 56.048 -0.344 0.000 1.353 117 H CB 0.277 29.756 29.762 -0.471 0.000 1.414 117 H HN 0.206 nan 8.280 nan 0.000 0.536 118 F N -0.222 119.739 119.950 0.020 0.000 2.717 118 F HA 0.195 4.716 4.527 -0.010 0.000 0.297 118 F C 1.878 177.718 175.800 0.067 0.000 1.113 118 F CA 0.517 58.547 58.000 0.049 0.000 1.319 118 F CB 0.478 39.533 39.000 0.091 0.000 1.097 118 F HN 0.211 nan 8.300 nan 0.000 0.595 119 G N 1.061 109.970 108.800 0.181 0.000 2.622 119 G HA2 -0.471 3.484 3.960 -0.008 0.000 0.307 119 G HA3 -0.471 3.484 3.960 -0.008 0.000 0.307 119 G C 1.258 176.266 174.900 0.180 0.000 1.226 119 G CA 0.675 45.854 45.100 0.131 0.000 0.997 119 G HN 0.274 nan 8.290 nan 0.000 0.551 120 K N 1.231 121.710 120.400 0.131 0.000 2.281 120 K HA -0.086 4.229 4.320 -0.008 0.000 0.203 120 K C 2.393 179.075 176.600 0.137 0.000 1.046 120 K CA 1.971 58.328 56.287 0.117 0.000 0.938 120 K CB -0.205 32.342 32.500 0.079 0.000 0.737 120 K HN 0.678 nan 8.250 nan 0.000 0.458 121 E N -0.681 119.631 120.200 0.186 0.000 2.285 121 E HA -0.128 4.217 4.350 -0.008 0.000 0.194 121 E C 0.143 176.857 176.600 0.190 0.000 0.997 121 E CA 0.194 56.703 56.400 0.181 0.000 0.845 121 E CB 0.014 29.858 29.700 0.240 0.000 0.782 121 E HN 0.141 nan 8.360 nan 0.000 0.491 122 F N 3.386 123.388 119.950 0.087 0.000 2.626 122 F HA 0.060 4.580 4.527 -0.011 0.000 0.353 122 F C 0.535 176.363 175.800 0.048 0.000 1.230 122 F CA -0.571 57.459 58.000 0.051 0.000 1.298 122 F CB -0.465 38.582 39.000 0.077 0.000 1.670 122 F HN -0.193 nan 8.300 nan 0.000 0.633 123 T N 1.292 115.782 114.554 -0.107 0.000 2.802 123 T HA 0.154 4.499 4.350 -0.008 0.000 0.305 123 T C -1.502 173.083 174.700 -0.192 0.000 1.053 123 T CA -1.353 60.690 62.100 -0.096 0.000 1.058 123 T CB 0.904 69.734 68.868 -0.063 0.000 0.988 123 T HN 0.167 nan 8.240 nan 0.000 0.539 124 P HA -0.117 nan 4.420 nan 0.000 0.217 124 P C 1.536 178.763 177.300 -0.122 0.000 1.148 124 P CA 1.116 64.159 63.100 -0.094 0.000 0.828 124 P CB 0.012 31.689 31.700 -0.038 0.000 0.783 125 Q N -1.070 118.663 119.800 -0.112 0.000 2.083 125 Q HA -0.072 4.263 4.340 -0.008 0.000 0.198 125 Q C 2.153 178.073 176.000 -0.134 0.000 0.969 125 Q CA 1.138 56.882 55.803 -0.098 0.000 0.838 125 Q CB -1.359 27.338 28.738 -0.068 0.000 0.900 125 Q HN 0.092 nan 8.270 nan 0.000 0.436 126 V N 0.734 120.528 119.914 -0.201 0.000 2.307 126 V HA -0.296 3.819 4.120 -0.008 0.000 0.245 126 V C 2.352 178.263 176.094 -0.305 0.000 1.045 126 V CA 2.074 64.238 62.300 -0.225 0.000 1.024 126 V CB -0.679 30.980 31.823 -0.272 0.000 0.651 126 V HN 0.454 nan 8.190 nan 0.000 0.449 127 Q N 0.151 119.578 119.800 -0.621 0.000 2.077 127 Q HA -0.270 4.065 4.340 -0.008 0.000 0.206 127 Q C 2.254 178.217 176.000 -0.062 0.000 0.989 127 Q CA 2.286 57.831 55.803 -0.431 0.000 0.853 127 Q CB -0.317 28.230 28.738 -0.318 0.000 0.907 127 Q HN 0.625 nan 8.270 nan 0.000 0.418 128 A N 0.762 123.535 122.820 -0.078 0.000 1.908 128 A HA -0.168 4.147 4.320 -0.008 0.000 0.218 128 A C 2.296 179.867 177.584 -0.022 0.000 1.181 128 A CA 1.909 53.928 52.037 -0.028 0.000 0.627 128 A CB -1.048 17.928 19.000 -0.040 0.000 0.818 128 A HN 0.596 nan 8.150 nan 0.000 0.445 129 A N -1.656 121.130 122.820 -0.057 0.000 1.902 129 A HA -0.077 4.238 4.320 -0.008 0.000 0.217 129 A C 2.087 179.585 177.584 -0.142 0.000 1.181 129 A CA 1.559 53.526 52.037 -0.117 0.000 0.623 129 A CB -0.793 18.099 19.000 -0.181 0.000 0.818 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.396 120.688 120.300 -0.014 0.000 2.293 130 Y HA -0.183 4.361 4.550 -0.010 0.000 0.291 130 Y C 2.794 178.725 175.900 0.052 0.000 1.137 130 Y CA 1.594 59.719 58.100 0.043 0.000 1.202 130 Y CB -0.057 38.489 38.460 0.143 0.000 0.990 130 Y HN 0.345 nan 8.280 nan 0.000 0.537 131 Q N 0.480 120.381 119.800 0.169 0.000 2.124 131 Q HA -0.184 4.151 4.340 -0.008 0.000 0.202 131 Q C 1.961 178.001 176.000 0.066 0.000 0.977 131 Q CA 1.285 57.158 55.803 0.117 0.000 0.850 131 Q CB -0.291 28.500 28.738 0.089 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.429 132 K N 0.166 120.580 120.400 0.023 0.000 2.057 132 K HA -0.076 4.239 4.320 -0.008 0.000 0.207 132 K C 2.244 178.836 176.600 -0.013 0.000 1.049 132 K CA 1.154 57.436 56.287 -0.008 0.000 0.931 132 K CB -0.076 32.403 32.500 -0.035 0.000 0.714 132 K HN -0.001 nan 8.250 nan 0.000 0.440 133 V N 1.582 121.485 119.914 -0.019 0.000 2.261 133 V HA -0.226 3.889 4.120 -0.008 0.000 0.246 133 V C 2.448 178.588 176.094 0.077 0.000 1.047 133 V CA 1.978 64.274 62.300 -0.005 0.000 1.015 133 V CB -0.589 31.200 31.823 -0.056 0.000 0.642 133 V HN 0.243 nan 8.190 nan 0.000 0.446 134 V N -0.768 119.236 119.914 0.149 0.000 2.626 134 V HA -0.092 4.023 4.120 -0.008 0.000 0.252 134 V C 2.415 178.567 176.094 0.097 0.000 1.067 134 V CA 1.811 64.234 62.300 0.205 0.000 1.081 134 V CB -1.244 30.710 31.823 0.219 0.000 0.686 134 V HN 0.380 nan 8.190 nan 0.000 0.468 135 A N 1.439 124.292 122.820 0.055 0.000 1.898 135 A HA 0.110 4.425 4.320 -0.008 0.000 0.216 135 A C 2.406 179.974 177.584 -0.027 0.000 1.181 135 A CA 1.788 53.836 52.037 0.018 0.000 0.620 135 A CB -1.486 17.524 19.000 0.017 0.000 0.819 135 A HN 0.683 nan 8.150 nan 0.000 0.442 136 G N -0.431 108.344 108.800 -0.041 0.000 2.418 136 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.217 136 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.217 136 G C 1.508 176.314 174.900 -0.156 0.000 1.158 136 G CA 1.322 46.374 45.100 -0.080 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.572 121.359 119.914 -0.212 0.000 2.295 137 V HA -0.123 3.992 4.120 -0.008 0.000 0.246 137 V C 3.337 179.127 176.094 -0.508 0.000 1.049 137 V CA 1.997 63.994 62.300 -0.505 0.000 1.024 137 V CB -0.943 30.511 31.823 -0.616 0.000 0.648 137 V HN 0.479 nan 8.190 nan 0.000 0.447 138 A N 0.551 123.210 122.820 -0.268 0.000 1.908 138 A HA -0.257 4.058 4.320 -0.008 0.000 0.218 138 A C 2.082 179.589 177.584 -0.128 0.000 1.181 138 A CA 2.181 54.113 52.037 -0.176 0.000 0.627 138 A CB -0.714 18.291 19.000 0.008 0.000 0.818 138 A HN 0.598 nan 8.150 nan 0.000 0.445 139 N N 0.364 119.012 118.700 -0.085 0.000 2.120 139 N HA -0.103 4.632 4.740 -0.008 0.000 0.188 139 N C 1.878 177.381 175.510 -0.011 0.000 1.024 139 N CA 1.575 54.614 53.050 -0.018 0.000 0.852 139 N CB -0.588 37.889 38.487 -0.017 0.000 1.003 139 N HN 0.484 nan 8.380 nan 0.000 0.424 140 A N 0.969 123.720 122.820 -0.115 0.000 1.930 140 A HA -0.006 4.309 4.320 -0.008 0.000 0.217 140 A C 2.344 179.947 177.584 0.032 0.000 1.175 140 A CA 0.788 52.795 52.037 -0.049 0.000 0.627 140 A CB -0.639 18.282 19.000 -0.133 0.000 0.815 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 L N -1.054 119.983 121.223 -0.309 0.000 2.291 141 L HA -0.091 4.244 4.340 -0.008 0.000 0.214 141 L C 2.740 179.535 176.870 -0.125 0.000 1.120 141 L CA 0.801 55.381 54.840 -0.434 0.000 0.799 141 L CB -0.166 41.198 42.059 -1.159 0.000 0.925 141 L HN 0.434 nan 8.230 nan 0.000 0.446 142 A N -1.109 121.706 122.820 -0.008 0.000 2.178 142 A HA -0.132 4.183 4.320 -0.008 0.000 0.211 142 A C 2.126 179.728 177.584 0.029 0.000 1.157 142 A CA 0.472 52.527 52.037 0.030 0.000 0.780 142 A CB -0.646 18.381 19.000 0.045 0.000 0.828 142 A HN 0.593 nan 8.150 nan 0.000 0.476 143 H N -0.217 118.890 119.070 0.062 0.000 2.421 143 H HA 0.019 4.569 4.556 -0.010 0.000 0.298 143 H C 0.507 175.869 175.328 0.056 0.000 1.087 143 H CA 1.489 57.602 56.048 0.108 0.000 1.330 143 H CB -0.102 29.724 29.762 0.107 0.000 1.388 143 H HN 0.191 nan 8.280 nan 0.000 0.526 144 K N 0.620 120.741 120.400 -0.465 0.000 2.458 144 K HA 0.012 4.327 4.320 -0.008 0.000 0.194 144 K C 0.883 177.364 176.600 -0.199 0.000 1.024 144 K CA -0.073 56.006 56.287 -0.346 0.000 1.108 144 K CB -0.196 32.064 32.500 -0.400 0.000 0.846 144 K HN 0.480 nan 8.250 nan 0.000 0.518 145 Y N -0.265 119.805 120.300 -0.384 0.000 2.519 145 Y HA -0.016 4.534 4.550 -0.001 0.000 0.287 145 Y C 0.877 176.628 175.900 -0.249 0.000 1.128 145 Y CA 0.182 58.089 58.100 -0.322 0.000 1.282 145 Y CB 0.199 38.438 38.460 -0.369 0.000 1.027 145 Y HN 0.174 nan 8.280 nan 0.000 0.551 146 H N 0.000 119.164 119.070 0.156 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 56.112 56.048 0.106 0.000 1.023 146 H CB 0.000 29.822 29.762 0.100 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496