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 1u7i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SARVRPFLXF QGVQAEAAXN FYLSLFDDAE ILQIQRYGAE GPGPEGSVLK DATA SEQUENCE ALFRLGDQSV HCIDSHVRHA FDFTPAFSFF VDCESNAQIE RLAEALSDGG DATA SEQUENCE KALXPLGDYG FSQRFAWLAD RFGVSWQLNL AG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 A N 1.785 124.611 122.820 0.010 0.000 2.531 3 A HA 0.485 4.807 4.320 0.004 0.000 0.236 3 A C 0.328 177.924 177.584 0.020 0.000 1.062 3 A CA 0.536 52.582 52.037 0.015 0.000 0.760 3 A CB 0.026 19.032 19.000 0.010 0.000 0.995 3 A HN 0.654 nan 8.150 nan 0.000 0.501 4 R N 1.940 122.460 120.500 0.033 0.000 2.494 4 R HA 0.581 4.924 4.340 0.004 0.000 0.305 4 R C -1.700 174.638 176.300 0.063 0.000 0.959 4 R CA -0.460 55.667 56.100 0.044 0.000 0.864 4 R CB 1.512 31.845 30.300 0.055 0.000 1.159 4 R HN 0.506 nan 8.270 nan 0.000 0.446 5 V N 5.310 125.258 119.914 0.058 0.000 2.448 5 V HA 0.616 4.738 4.120 0.004 0.000 0.295 5 V C -0.243 175.907 176.094 0.093 0.000 1.025 5 V CA -0.811 61.533 62.300 0.074 0.000 0.859 5 V CB 1.547 33.398 31.823 0.046 0.000 0.988 5 V HN 0.722 nan 8.190 nan 0.000 0.431 6 R N 3.850 124.444 120.500 0.155 0.000 2.740 6 R HA 0.590 4.932 4.340 0.004 0.000 0.273 6 R C -2.841 173.586 176.300 0.211 0.000 0.998 6 R CA -1.838 54.351 56.100 0.148 0.000 0.900 6 R CB 2.218 32.579 30.300 0.101 0.000 1.223 6 R HN 0.472 nan 8.270 nan 0.000 0.466 7 P HA 0.296 nan 4.420 nan 0.000 0.272 7 P C -0.967 176.475 177.300 0.237 0.000 1.230 7 P CA -0.086 63.092 63.100 0.130 0.000 0.788 7 P CB 0.682 32.422 31.700 0.067 0.000 0.949 8 F N 1.338 121.268 119.950 -0.033 0.000 2.573 8 F HA 0.435 4.964 4.527 0.003 0.000 0.316 8 F C -1.130 174.648 175.800 -0.037 0.000 1.148 8 F CA -0.845 57.183 58.000 0.046 0.000 0.940 8 F CB 1.254 40.263 39.000 0.015 0.000 1.214 8 F HN 0.087 nan 8.300 nan 0.000 0.448 12 Q N 1.422 121.420 119.800 0.330 0.000 2.241 12 Q HA 0.654 4.996 4.340 0.004 0.000 0.254 12 Q C 0.591 176.707 176.000 0.194 0.000 0.917 12 Q CA 0.063 55.983 55.803 0.195 0.000 0.919 12 Q CB 2.014 30.812 28.738 0.100 0.000 1.237 12 Q HN 1.032 nan 8.270 nan 0.000 0.434 13 G N 0.706 109.590 108.800 0.140 0.000 2.512 13 G HA2 -0.253 3.709 3.960 0.004 0.000 0.254 13 G HA3 -0.253 3.709 3.960 0.004 0.000 0.254 13 G C -0.815 174.166 174.900 0.135 0.000 1.199 13 G CA -0.441 44.730 45.100 0.118 0.000 0.941 13 G HN 0.546 nan 8.290 nan 0.000 0.569 14 V N 1.350 121.327 119.914 0.105 0.000 2.305 14 V HA 0.604 4.726 4.120 0.004 0.000 0.275 14 V C 0.553 176.676 176.094 0.047 0.000 1.020 14 V CA 0.481 62.827 62.300 0.077 0.000 0.811 14 V CB 0.804 32.658 31.823 0.052 0.000 1.031 14 V HN 0.788 nan 8.190 nan 0.000 0.439 15 Q N 2.319 122.114 119.800 -0.008 0.000 2.063 15 Q HA 0.259 4.601 4.340 0.004 0.000 0.234 15 Q C 1.914 177.535 176.000 -0.631 0.000 0.748 15 Q CA 0.508 56.204 55.803 -0.178 0.000 0.915 15 Q CB 0.987 29.699 28.738 -0.044 0.000 1.188 15 Q HN 0.741 nan 8.270 nan 0.000 0.456 16 A N 1.751 124.267 122.820 -0.507 0.000 1.902 16 A HA -0.231 4.091 4.320 0.004 0.000 0.217 16 A C 1.891 179.181 177.584 -0.490 0.000 1.181 16 A CA 1.819 53.489 52.037 -0.612 0.000 0.623 16 A CB -0.313 18.652 19.000 -0.058 0.000 0.818 16 A HN 0.362 nan 8.150 nan 0.000 0.443 17 E N -0.262 119.767 120.200 -0.285 0.000 2.072 17 E HA -0.087 4.265 4.350 0.004 0.000 0.191 17 E C 2.154 178.586 176.600 -0.280 0.000 0.985 17 E CA 0.926 57.189 56.400 -0.227 0.000 0.801 17 E CB -0.248 29.383 29.700 -0.115 0.000 0.750 17 E HN 0.534 nan 8.360 nan 0.000 0.452 18 A N 1.481 124.136 122.820 -0.274 0.000 1.908 18 A HA -0.010 4.313 4.320 0.004 0.000 0.218 18 A C 1.548 178.898 177.584 -0.391 0.000 1.181 18 A CA 1.296 53.213 52.037 -0.200 0.000 0.627 18 A CB -0.784 18.193 19.000 -0.038 0.000 0.818 18 A HN 0.403 nan 8.150 nan 0.000 0.445 22 F N 2.320 122.122 119.950 -0.246 0.000 2.075 22 F HA -0.058 4.471 4.527 0.003 0.000 0.297 22 F C 1.978 177.733 175.800 -0.075 0.000 1.113 22 F CA 1.629 59.531 58.000 -0.162 0.000 1.218 22 F CB -0.456 38.471 39.000 -0.122 0.000 0.984 22 F HN -0.022 nan 8.300 nan 0.000 0.472 23 Y N 0.013 120.164 120.300 -0.248 0.000 2.224 23 Y HA -0.161 4.391 4.550 0.003 0.000 0.289 23 Y C 2.315 178.159 175.900 -0.093 0.000 1.146 23 Y CA 0.811 58.762 58.100 -0.248 0.000 1.182 23 Y CB -1.470 36.974 38.460 -0.026 0.000 0.983 23 Y HN 0.065 nan 8.280 nan 0.000 0.524 24 L N -0.082 121.169 121.223 0.047 0.000 2.131 24 L HA -0.182 4.160 4.340 0.004 0.000 0.210 24 L C 2.477 179.346 176.870 -0.002 0.000 1.092 24 L CA 2.013 56.886 54.840 0.054 0.000 0.759 24 L CB -1.217 40.849 42.059 0.012 0.000 0.903 24 L HN 0.318 nan 8.230 nan 0.000 0.435 25 S N -1.778 113.876 115.700 -0.077 0.000 2.515 25 S HA -0.029 4.443 4.470 0.004 0.000 0.231 25 S C 1.740 176.217 174.600 -0.206 0.000 0.987 25 S CA 0.516 58.652 58.200 -0.107 0.000 0.936 25 S CB -0.349 62.812 63.200 -0.066 0.000 0.766 25 S HN 0.446 nan 8.310 nan 0.000 0.528 26 L N -1.083 119.952 121.223 -0.313 0.000 2.416 26 L HA 0.435 4.777 4.340 0.004 0.000 0.216 26 L C -0.406 176.028 176.870 -0.726 0.000 1.098 26 L CA 0.234 54.721 54.840 -0.589 0.000 0.840 26 L CB 0.033 41.565 42.059 -0.878 0.000 0.981 26 L HN 0.241 nan 8.230 nan 0.000 0.462 27 F N -0.700 119.171 119.950 -0.132 0.000 2.536 27 F HA 0.262 4.791 4.527 0.003 0.000 0.322 27 F C 0.666 176.433 175.800 -0.054 0.000 1.144 27 F CA -0.941 57.008 58.000 -0.085 0.000 0.924 27 F CB 1.258 40.217 39.000 -0.069 0.000 1.181 27 F HN -0.225 nan 8.300 nan 0.000 0.438 28 D N 0.287 120.741 120.400 0.090 0.000 2.144 28 D HA -0.143 4.499 4.640 0.004 0.000 0.200 28 D C 0.634 176.974 176.300 0.066 0.000 0.978 28 D CA 1.437 55.468 54.000 0.052 0.000 0.833 28 D CB -0.029 40.784 40.800 0.022 0.000 0.961 28 D HN 0.434 nan 8.370 nan 0.000 0.470 29 D N 0.351 120.800 120.400 0.082 0.000 2.508 29 D HA 0.397 5.039 4.640 0.004 0.000 0.224 29 D C -1.081 175.252 176.300 0.055 0.000 1.171 29 D CA -0.101 53.931 54.000 0.054 0.000 1.006 29 D CB -0.302 40.521 40.800 0.040 0.000 1.073 29 D HN 0.056 nan 8.370 nan 0.000 0.513 30 A N 3.297 126.153 122.820 0.060 0.000 2.594 30 A HA 0.685 5.007 4.320 0.004 0.000 0.296 30 A C -1.124 176.502 177.584 0.070 0.000 1.061 30 A CA -0.882 51.198 52.037 0.073 0.000 0.689 30 A CB 1.309 20.385 19.000 0.127 0.000 1.280 30 A HN 0.462 nan 8.150 nan 0.000 0.406 31 E N 0.866 121.117 120.200 0.086 0.000 2.416 31 E HA 0.547 4.899 4.350 0.004 0.000 0.280 31 E C -1.546 175.124 176.600 0.117 0.000 1.055 31 E CA -0.949 55.497 56.400 0.078 0.000 0.825 31 E CB 1.060 30.788 29.700 0.045 0.000 1.312 31 E HN 0.491 nan 8.360 nan 0.000 0.452 32 I N 2.436 123.060 120.570 0.090 0.000 2.379 32 I HA 0.068 4.240 4.170 0.004 0.000 0.290 32 I C 0.973 177.132 176.117 0.070 0.000 1.063 32 I CA -0.243 61.119 61.300 0.104 0.000 1.351 32 I CB 0.498 38.531 38.000 0.056 0.000 1.410 32 I HN 0.507 nan 8.210 nan 0.000 0.505 33 L N 5.599 126.864 121.223 0.071 0.000 2.249 33 L HA 0.118 4.460 4.340 0.004 0.000 0.207 33 L C 0.405 177.294 176.870 0.032 0.000 1.090 33 L CA 0.724 55.585 54.840 0.034 0.000 0.802 33 L CB -0.149 41.914 42.059 0.007 0.000 0.947 33 L HN 0.637 nan 8.230 nan 0.000 0.453 34 Q N -0.143 119.684 119.800 0.045 0.000 2.320 34 Q HA 0.582 4.924 4.340 0.004 0.000 0.272 34 Q C -1.362 174.667 176.000 0.048 0.000 1.023 34 Q CA -0.264 55.564 55.803 0.041 0.000 0.855 34 Q CB 3.469 32.233 28.738 0.043 0.000 1.367 34 Q HN 0.054 nan 8.270 nan 0.000 0.406 35 I N 1.379 121.968 120.570 0.032 0.000 2.644 35 I HA 0.348 4.520 4.170 0.004 0.000 0.291 35 I C -1.894 174.228 176.117 0.009 0.000 1.180 35 I CA -0.244 61.071 61.300 0.025 0.000 1.040 35 I CB 2.149 40.161 38.000 0.020 0.000 1.255 35 I HN 0.685 nan 8.210 nan 0.000 0.422 36 Q N 7.066 126.864 119.800 -0.005 0.000 2.323 36 Q HA 0.581 4.923 4.340 0.004 0.000 0.271 36 Q C -1.542 174.420 176.000 -0.064 0.000 1.048 36 Q CA -0.818 54.964 55.803 -0.035 0.000 0.792 36 Q CB 2.036 30.743 28.738 -0.050 0.000 1.280 36 Q HN 0.654 nan 8.270 nan 0.000 0.441 37 R N 2.038 122.504 120.500 -0.057 0.000 2.668 37 R HA 0.367 4.709 4.340 0.004 0.000 0.279 37 R C -1.015 175.239 176.300 -0.077 0.000 0.976 37 R CA -0.703 55.376 56.100 -0.035 0.000 0.978 37 R CB 1.173 31.487 30.300 0.024 0.000 1.133 37 R HN 0.524 nan 8.270 nan 0.000 0.484 38 Y N 0.114 120.431 120.300 0.029 0.000 2.497 38 Y HA 0.125 4.677 4.550 0.004 0.000 0.334 38 Y C 1.427 177.333 175.900 0.010 0.000 1.199 38 Y CA 0.865 58.977 58.100 0.020 0.000 1.425 38 Y CB 0.562 39.031 38.460 0.015 0.000 1.291 38 Y HN 0.722 nan 8.280 nan 0.000 0.562 39 G N 0.607 109.504 108.800 0.162 0.000 2.574 39 G HA2 0.401 4.363 3.960 0.004 0.000 0.248 39 G HA3 0.401 4.363 3.960 0.004 0.000 0.248 39 G C 0.685 175.636 174.900 0.086 0.000 1.422 39 G CA -0.270 44.888 45.100 0.095 0.000 1.051 39 G HN 0.776 nan 8.290 nan 0.000 0.560 40 A N -1.269 121.581 122.820 0.049 0.000 2.168 40 A HA 0.129 4.451 4.320 0.004 0.000 0.215 40 A C 1.821 179.417 177.584 0.020 0.000 1.152 40 A CA 1.141 53.195 52.037 0.028 0.000 0.716 40 A CB -0.189 18.822 19.000 0.018 0.000 0.794 40 A HN 0.570 nan 8.150 nan 0.000 0.465 41 E N -0.581 119.639 120.200 0.034 0.000 2.478 41 E HA 0.273 4.625 4.350 0.004 0.000 0.194 41 E C 1.183 177.791 176.600 0.012 0.000 1.045 41 E CA 0.381 56.796 56.400 0.024 0.000 0.868 41 E CB -0.057 29.663 29.700 0.033 0.000 0.885 41 E HN 0.654 nan 8.360 nan 0.000 0.505 42 G N 2.215 111.023 108.800 0.014 0.000 2.642 42 G HA2 -0.243 3.719 3.960 0.004 0.000 0.231 42 G HA3 -0.243 3.719 3.960 0.004 0.000 0.231 42 G C -1.828 173.076 174.900 0.007 0.000 1.338 42 G CA -0.094 44.956 45.100 -0.082 0.000 0.883 42 G HN 0.073 nan 8.290 nan 0.000 0.570 43 P HA 0.180 nan 4.420 nan 0.000 0.231 43 P C 1.232 178.027 177.300 -0.841 0.000 1.168 43 P CA 1.654 64.468 63.100 -0.477 0.000 0.779 43 P CB -0.082 31.301 31.700 -0.529 0.000 0.844 44 G N 1.525 109.608 108.800 -1.196 0.000 2.537 44 G HA2 0.395 4.358 3.960 0.004 0.000 0.273 44 G HA3 0.395 4.358 3.960 0.004 0.000 0.273 44 G C -2.689 171.881 174.900 -0.550 0.000 1.189 44 G CA -1.215 43.229 45.100 -1.094 0.000 0.881 44 G HN -0.003 nan 8.290 nan 0.000 0.535 45 P HA 0.066 nan 4.420 nan 0.000 0.266 45 P C 0.043 177.338 177.300 -0.009 0.000 1.195 45 P CA -0.065 62.976 63.100 -0.098 0.000 0.768 45 P CB 0.587 32.262 31.700 -0.041 0.000 0.838 46 E N 1.958 122.168 120.200 0.017 0.000 2.480 46 E HA 0.150 4.502 4.350 0.004 0.000 0.258 46 E C 1.168 177.811 176.600 0.072 0.000 0.984 46 E CA 0.952 57.390 56.400 0.065 0.000 0.930 46 E CB -0.561 29.162 29.700 0.038 0.000 0.936 46 E HN 0.758 nan 8.360 nan 0.000 0.466 47 G N 3.125 111.987 108.800 0.103 0.000 2.241 47 G HA2 -0.342 3.620 3.960 0.004 0.000 0.244 47 G HA3 -0.342 3.620 3.960 0.004 0.000 0.244 47 G C 0.316 175.275 174.900 0.098 0.000 0.998 47 G CA 0.318 45.465 45.100 0.078 0.000 0.621 47 G HN 0.911 nan 8.290 nan 0.000 0.519 48 S N -0.428 115.362 115.700 0.149 0.000 2.596 48 S HA 0.563 5.035 4.470 0.004 0.000 0.260 48 S C 0.438 175.190 174.600 0.252 0.000 1.336 48 S CA 0.045 58.353 58.200 0.180 0.000 0.993 48 S CB 1.894 65.198 63.200 0.172 0.000 0.923 48 S HN 1.086 nan 8.310 nan 0.000 0.567 49 V N 3.121 123.160 119.914 0.209 0.000 2.389 49 V HA 0.157 4.279 4.120 0.004 0.000 0.264 49 V C 1.243 177.437 176.094 0.166 0.000 1.049 49 V CA -0.253 62.131 62.300 0.140 0.000 0.932 49 V CB 0.300 32.181 31.823 0.097 0.000 1.011 49 V HN 0.925 nan 8.190 nan 0.000 0.475 50 L N 3.786 124.945 121.223 -0.107 0.000 2.027 50 L HA 0.089 4.432 4.340 0.004 0.000 0.206 50 L C 0.994 177.832 176.870 -0.053 0.000 1.074 50 L CA 1.632 56.253 54.840 -0.364 0.000 0.745 50 L CB 0.226 41.835 42.059 -0.751 0.000 0.898 50 L HN 0.626 nan 8.230 nan 0.000 0.433 51 K N -0.607 119.780 120.400 -0.021 0.000 2.572 51 K HA 0.658 4.980 4.320 0.004 0.000 0.263 51 K C -1.798 174.831 176.600 0.047 0.000 0.932 51 K CA 0.152 56.462 56.287 0.040 0.000 0.838 51 K CB 1.899 34.429 32.500 0.051 0.000 1.366 51 K HN 0.140 nan 8.250 nan 0.000 0.425 52 A N 2.492 125.356 122.820 0.072 0.000 2.594 52 A HA 0.868 5.190 4.320 0.004 0.000 0.291 52 A C -2.065 175.597 177.584 0.130 0.000 1.105 52 A CA -0.653 51.442 52.037 0.097 0.000 0.694 52 A CB 1.543 20.603 19.000 0.100 0.000 1.291 52 A HN 0.627 nan 8.150 nan 0.000 0.410 53 L N 1.283 122.580 121.223 0.123 0.000 2.438 53 L HA 0.868 5.210 4.340 0.004 0.000 0.270 53 L C -1.221 175.729 176.870 0.134 0.000 0.972 53 L CA -0.378 54.489 54.840 0.045 0.000 0.831 53 L CB 1.487 43.516 42.059 -0.050 0.000 1.273 53 L HN 0.848 nan 8.230 nan 0.000 0.405 54 F N 2.441 122.363 119.950 -0.048 0.000 2.620 54 F HA 0.905 5.434 4.527 0.003 0.000 0.320 54 F C -0.798 174.967 175.800 -0.057 0.000 1.069 54 F CA -1.003 56.980 58.000 -0.030 0.000 0.953 54 F CB 1.505 40.512 39.000 0.011 0.000 1.322 54 F HN 0.558 nan 8.300 nan 0.000 0.479 55 R N 1.747 122.251 120.500 0.006 0.000 2.750 55 R HA 0.788 5.130 4.340 0.004 0.000 0.281 55 R C -2.235 174.047 176.300 -0.030 0.000 0.972 55 R CA -0.986 55.033 56.100 -0.134 0.000 0.912 55 R CB 2.058 32.294 30.300 -0.107 0.000 1.187 55 R HN 0.889 nan 8.270 nan 0.000 0.464 56 L N 3.659 124.780 121.223 -0.170 0.000 2.318 56 L HA 0.475 4.818 4.340 0.004 0.000 0.277 56 L C 0.856 177.568 176.870 -0.264 0.000 1.008 56 L CA -0.196 54.494 54.840 -0.250 0.000 0.846 56 L CB 1.354 43.109 42.059 -0.506 0.000 1.220 56 L HN 1.181 nan 8.230 nan 0.000 0.423 57 G N 3.376 112.085 108.800 -0.152 0.000 2.622 57 G HA2 -0.398 3.564 3.960 0.004 0.000 0.307 57 G HA3 -0.398 3.564 3.960 0.004 0.000 0.307 57 G C 0.465 175.309 174.900 -0.093 0.000 1.226 57 G CA 0.625 45.666 45.100 -0.099 0.000 0.997 57 G HN 0.890 nan 8.290 nan 0.000 0.551 58 D N 0.762 121.110 120.400 -0.087 0.000 2.325 58 D HA 0.280 4.922 4.640 0.004 0.000 0.225 58 D C 0.931 177.174 176.300 -0.096 0.000 1.096 58 D CA 0.768 54.723 54.000 -0.074 0.000 0.844 58 D CB 0.379 41.150 40.800 -0.048 0.000 0.925 58 D HN 0.534 nan 8.370 nan 0.000 0.513 59 Q N 1.309 121.024 119.800 -0.141 0.000 2.368 59 Q HA 0.354 4.696 4.340 0.004 0.000 0.263 59 Q C -0.740 175.116 176.000 -0.239 0.000 1.009 59 Q CA -0.614 55.090 55.803 -0.165 0.000 0.818 59 Q CB 1.333 29.964 28.738 -0.178 0.000 1.239 59 Q HN 0.108 nan 8.270 nan 0.000 0.464 60 S N 1.996 117.560 115.700 -0.227 0.000 2.616 60 S HA 0.857 5.330 4.470 0.004 0.000 0.277 60 S C -0.486 173.872 174.600 -0.403 0.000 1.234 60 S CA -0.603 57.401 58.200 -0.327 0.000 1.028 60 S CB 1.433 64.476 63.200 -0.261 0.000 0.988 60 S HN 0.406 nan 8.310 nan 0.000 0.522 61 V N 2.504 122.047 119.914 -0.617 0.000 2.711 61 V HA 0.362 4.484 4.120 0.004 0.000 0.304 61 V C -0.986 174.826 176.094 -0.469 0.000 1.097 61 V CA -0.837 61.126 62.300 -0.561 0.000 0.906 61 V CB 1.487 32.802 31.823 -0.848 0.000 1.015 61 V HN 1.046 nan 8.190 nan 0.000 0.427 62 H N 2.417 121.396 119.070 -0.152 0.000 2.505 62 H HA 0.750 5.308 4.556 0.003 0.000 0.351 62 H C 0.228 175.366 175.328 -0.317 0.000 1.151 62 H CA 0.130 56.056 56.048 -0.203 0.000 1.339 62 H CB 1.278 30.895 29.762 -0.242 0.000 1.483 62 H HN 1.010 nan 8.280 nan 0.000 0.558 63 C N 1.903 121.106 119.300 -0.161 0.000 3.288 63 C HA 0.815 5.277 4.460 0.004 0.000 0.318 63 C C -0.806 174.112 174.990 -0.120 0.000 1.356 63 C CA -1.038 57.875 59.018 -0.175 0.000 1.359 63 C CB 0.068 28.022 27.740 0.356 0.000 1.688 63 C HN 1.015 nan 8.230 nan 0.000 0.467 64 I N -1.455 119.142 120.570 0.044 0.000 3.095 64 I HA 0.679 4.851 4.170 0.004 0.000 0.310 64 I C -1.556 174.764 176.117 0.339 0.000 1.196 64 I CA -0.367 61.049 61.300 0.195 0.000 0.985 64 I CB 2.147 40.296 38.000 0.248 0.000 1.250 64 I HN 0.539 nan 8.210 nan 0.000 0.446 65 D N 2.807 123.396 120.400 0.315 0.000 2.225 65 D HA 0.342 4.984 4.640 0.004 0.000 0.248 65 D C -0.775 175.716 176.300 0.319 0.000 1.096 65 D CA 0.125 54.316 54.000 0.318 0.000 0.863 65 D CB 2.025 42.982 40.800 0.262 0.000 1.156 65 D HN 0.543 nan 8.370 nan 0.000 0.450 66 S N 1.332 117.188 115.700 0.260 0.000 2.456 66 S HA 0.104 4.577 4.470 0.004 0.000 0.316 66 S C 1.202 175.858 174.600 0.093 0.000 1.089 66 S CA -0.754 57.556 58.200 0.183 0.000 1.101 66 S CB 0.376 63.674 63.200 0.163 0.000 0.995 66 S HN 0.489 nan 8.310 nan 0.000 0.468 67 H N 3.647 122.731 119.070 0.023 0.000 2.524 67 H HA 0.117 4.675 4.556 0.004 0.000 0.282 67 H C 0.233 175.536 175.328 -0.040 0.000 1.016 67 H CA 0.330 56.356 56.048 -0.037 0.000 1.270 67 H CB -0.514 29.180 29.762 -0.113 0.000 1.394 67 H HN 0.333 nan 8.280 nan 0.000 0.568 68 V N 3.158 122.731 119.914 -0.568 0.000 2.432 68 V HA 0.168 4.290 4.120 0.004 0.000 0.271 68 V C 0.314 176.205 176.094 -0.339 0.000 1.046 68 V CA -0.433 61.596 62.300 -0.451 0.000 0.945 68 V CB 0.887 32.415 31.823 -0.491 0.000 0.992 68 V HN 0.192 nan 8.190 nan 0.000 0.471 69 R N 2.857 123.151 120.500 -0.342 0.000 2.500 69 R HA 0.656 4.998 4.340 0.004 0.000 0.277 69 R C -0.651 175.299 176.300 -0.583 0.000 1.026 69 R CA -0.455 55.462 56.100 -0.305 0.000 1.058 69 R CB 0.776 30.972 30.300 -0.173 0.000 1.078 69 R HN 0.816 nan 8.270 nan 0.000 0.509 70 H N -1.108 117.725 119.070 -0.395 0.000 2.907 70 H HA 0.453 5.011 4.556 0.003 0.000 0.361 70 H C 0.205 175.223 175.328 -0.516 0.000 1.194 70 H CA -0.317 55.391 56.048 -0.567 0.000 1.152 70 H CB 1.945 30.957 29.762 -1.250 0.000 1.867 70 H HN 0.633 nan 8.280 nan 0.000 0.561 71 A N 1.063 123.747 122.820 -0.227 0.000 2.066 71 A HA 0.027 4.349 4.320 0.004 0.000 0.218 71 A C 0.414 177.960 177.584 -0.065 0.000 1.157 71 A CA 0.781 52.759 52.037 -0.099 0.000 0.670 71 A CB -0.792 18.212 19.000 0.008 0.000 0.804 71 A HN 0.448 nan 8.150 nan 0.000 0.453 72 F N -1.131 118.840 119.950 0.034 0.000 2.368 72 F HA 0.737 5.266 4.527 0.003 0.000 0.315 72 F C -0.139 175.638 175.800 -0.038 0.000 1.145 72 F CA -1.738 56.255 58.000 -0.012 0.000 1.095 72 F CB 0.174 39.141 39.000 -0.055 0.000 1.286 72 F HN 0.024 nan 8.300 nan 0.000 0.530 73 D N -0.974 119.587 120.400 0.269 0.000 2.744 73 D HA 0.413 5.055 4.640 0.004 0.000 0.304 73 D C -1.254 175.084 176.300 0.063 0.000 1.179 73 D CA -0.782 53.284 54.000 0.110 0.000 1.024 73 D CB 1.121 42.004 40.800 0.139 0.000 1.453 73 D HN 0.277 nan 8.370 nan 0.000 0.529 74 F N 0.569 120.624 119.950 0.175 0.000 2.602 74 F HA 0.283 4.812 4.527 0.003 0.000 0.367 74 F C 1.369 177.251 175.800 0.137 0.000 1.126 74 F CA 0.441 58.515 58.000 0.124 0.000 1.321 74 F CB 0.429 39.508 39.000 0.132 0.000 1.094 74 F HN 0.156 nan 8.300 nan 0.000 0.594 75 T N -0.449 114.288 114.554 0.305 0.000 2.887 75 T HA 0.457 4.809 4.350 0.004 0.000 0.292 75 T C -2.350 172.513 174.700 0.272 0.000 1.087 75 T CA -1.970 60.272 62.100 0.236 0.000 1.009 75 T CB 1.967 70.927 68.868 0.154 0.000 1.203 75 T HN 0.184 nan 8.240 nan 0.000 0.518 76 P HA 0.195 nan 4.420 nan 0.000 0.234 76 P C 1.335 178.865 177.300 0.384 0.000 1.167 76 P CA 0.475 63.810 63.100 0.391 0.000 0.763 76 P CB -0.277 31.475 31.700 0.085 0.000 0.835 77 A N -1.216 121.745 122.820 0.234 0.000 1.972 77 A HA -0.084 4.238 4.320 0.004 0.000 0.219 77 A C 0.736 178.439 177.584 0.197 0.000 1.169 77 A CA 1.017 53.160 52.037 0.178 0.000 0.635 77 A CB -0.774 18.290 19.000 0.107 0.000 0.810 77 A HN 0.187 nan 8.150 nan 0.000 0.446 78 F N 0.367 120.355 119.950 0.064 0.000 2.499 78 F HA 0.543 5.072 4.527 0.003 0.000 0.333 78 F C 0.066 175.806 175.800 -0.100 0.000 1.138 78 F CA -1.042 56.938 58.000 -0.033 0.000 0.945 78 F CB 1.739 40.703 39.000 -0.060 0.000 1.181 78 F HN 0.128 nan 8.300 nan 0.000 0.435 79 S N 3.693 119.487 115.700 0.157 0.000 2.685 79 S HA 0.763 5.236 4.470 0.004 0.000 0.282 79 S C -1.281 173.083 174.600 -0.394 0.000 1.159 79 S CA -0.704 57.394 58.200 -0.170 0.000 0.833 79 S CB 1.814 64.942 63.200 -0.121 0.000 1.151 79 S HN 0.206 nan 8.310 nan 0.000 0.485 80 F N 1.014 120.713 119.950 -0.419 0.000 2.399 80 F HA 0.643 5.173 4.527 0.003 0.000 0.334 80 F C -0.271 175.400 175.800 -0.214 0.000 1.097 80 F CA -1.046 56.697 58.000 -0.427 0.000 1.076 80 F CB 1.158 39.560 39.000 -0.997 0.000 1.162 80 F HN 0.640 nan 8.300 nan 0.000 0.495 81 F N 3.006 122.966 119.950 0.017 0.000 2.477 81 F HA 0.684 5.213 4.527 0.003 0.000 0.335 81 F C -1.264 174.582 175.800 0.077 0.000 1.130 81 F CA -0.882 57.123 58.000 0.008 0.000 0.948 81 F CB 1.076 40.067 39.000 -0.016 0.000 1.154 81 F HN 0.098 nan 8.300 nan 0.000 0.439 82 V N 5.279 125.099 119.914 -0.156 0.000 2.357 82 V HA 0.235 4.357 4.120 0.004 0.000 0.284 82 V C -0.709 175.352 176.094 -0.055 0.000 1.018 82 V CA -0.941 61.370 62.300 0.018 0.000 0.841 82 V CB 1.395 33.293 31.823 0.125 0.000 0.991 82 V HN 0.583 nan 8.190 nan 0.000 0.437 83 D N 3.869 124.350 120.400 0.134 0.000 2.374 83 D HA 0.192 4.834 4.640 0.004 0.000 0.240 83 D C 0.017 176.378 176.300 0.102 0.000 1.229 83 D CA 0.004 54.098 54.000 0.157 0.000 0.895 83 D CB 1.143 42.066 40.800 0.205 0.000 1.046 83 D HN 0.479 nan 8.370 nan 0.000 0.498 84 C N 1.575 120.914 119.300 0.066 0.000 2.604 84 C HA 0.084 4.547 4.460 0.004 0.000 0.396 84 C C 1.991 177.016 174.990 0.058 0.000 1.282 84 C CA -0.569 58.481 59.018 0.054 0.000 2.292 84 C CB 0.858 28.607 27.740 0.016 0.000 2.633 84 C HN 0.598 nan 8.230 nan 0.000 0.620 85 E N 0.175 120.402 120.200 0.046 0.000 2.364 85 E HA 0.043 4.395 4.350 0.004 0.000 0.196 85 E C 0.539 177.156 176.600 0.029 0.000 0.990 85 E CA 0.479 56.904 56.400 0.041 0.000 0.886 85 E CB 0.386 30.108 29.700 0.037 0.000 0.866 85 E HN 0.828 nan 8.360 nan 0.000 0.493 86 S N -1.113 114.597 115.700 0.017 0.000 2.596 86 S HA 0.182 4.654 4.470 0.004 0.000 0.270 86 S C 0.234 174.835 174.600 0.002 0.000 1.155 86 S CA -0.867 57.339 58.200 0.010 0.000 0.827 86 S CB 1.368 64.569 63.200 0.001 0.000 1.130 86 S HN 0.007 nan 8.310 nan 0.000 0.467 87 N N 0.682 119.383 118.700 0.002 0.000 2.104 87 N HA -0.170 4.573 4.740 0.004 0.000 0.190 87 N C 1.822 177.322 175.510 -0.016 0.000 1.024 87 N CA 1.607 54.655 53.050 -0.003 0.000 0.853 87 N CB -0.466 38.021 38.487 0.000 0.000 1.008 87 N HN 0.772 nan 8.380 nan 0.000 0.424 88 A N 0.994 123.802 122.820 -0.020 0.000 1.933 88 A HA -0.203 4.119 4.320 0.004 0.000 0.218 88 A C 2.165 179.720 177.584 -0.048 0.000 1.175 88 A CA 1.452 53.470 52.037 -0.031 0.000 0.628 88 A CB -0.750 18.232 19.000 -0.029 0.000 0.814 88 A HN 0.554 nan 8.150 nan 0.000 0.444 89 Q N -0.628 119.143 119.800 -0.049 0.000 2.046 89 Q HA -0.120 4.222 4.340 0.004 0.000 0.200 89 Q C 2.042 177.989 176.000 -0.089 0.000 0.975 89 Q CA 1.655 57.412 55.803 -0.077 0.000 0.836 89 Q CB -0.219 28.485 28.738 -0.056 0.000 0.896 89 Q HN 0.688 nan 8.270 nan 0.000 0.428 90 I N 0.597 121.132 120.570 -0.058 0.000 2.286 90 I HA -0.266 3.906 4.170 0.004 0.000 0.248 90 I C 1.767 177.845 176.117 -0.065 0.000 1.115 90 I CA 1.377 62.639 61.300 -0.063 0.000 1.392 90 I CB 0.031 38.010 38.000 -0.035 0.000 1.065 90 I HN 0.332 nan 8.210 nan 0.000 0.418 91 E N 0.243 120.413 120.200 -0.050 0.000 2.077 91 E HA -0.289 4.063 4.350 0.004 0.000 0.193 91 E C 2.246 178.809 176.600 -0.062 0.000 0.989 91 E CA 1.118 57.492 56.400 -0.043 0.000 0.800 91 E CB -0.173 29.509 29.700 -0.031 0.000 0.746 91 E HN 0.444 nan 8.360 nan 0.000 0.452 92 R N 0.978 121.428 120.500 -0.083 0.000 2.066 92 R HA -0.119 4.223 4.340 0.004 0.000 0.232 92 R C 2.355 178.571 176.300 -0.141 0.000 1.131 92 R CA 0.991 57.028 56.100 -0.105 0.000 0.955 92 R CB -0.184 30.041 30.300 -0.125 0.000 0.851 92 R HN 0.138 nan 8.270 nan 0.000 0.432 93 L N 0.348 121.461 121.223 -0.184 0.000 2.046 93 L HA -0.112 4.230 4.340 0.004 0.000 0.208 93 L C 2.749 179.520 176.870 -0.165 0.000 1.077 93 L CA 1.304 55.996 54.840 -0.246 0.000 0.747 93 L CB -0.550 41.338 42.059 -0.284 0.000 0.896 93 L HN 0.354 nan 8.230 nan 0.000 0.432 94 A N -0.163 122.593 122.820 -0.106 0.000 1.898 94 A HA -0.254 4.069 4.320 0.004 0.000 0.216 94 A C 2.214 179.780 177.584 -0.029 0.000 1.181 94 A CA 1.844 53.847 52.037 -0.058 0.000 0.620 94 A CB -0.446 18.533 19.000 -0.035 0.000 0.819 94 A HN 0.441 nan 8.150 nan 0.000 0.442 95 E N -0.138 120.041 120.200 -0.035 0.000 2.051 95 E HA -0.078 4.275 4.350 0.004 0.000 0.192 95 E C 2.107 178.706 176.600 -0.002 0.000 0.991 95 E CA 1.245 57.636 56.400 -0.016 0.000 0.799 95 E CB -0.297 29.389 29.700 -0.023 0.000 0.748 95 E HN 0.511 nan 8.360 nan 0.000 0.449 96 A N 0.541 123.354 122.820 -0.012 0.000 1.877 96 A HA -0.137 4.185 4.320 0.004 0.000 0.216 96 A C 2.201 179.888 177.584 0.171 0.000 1.186 96 A CA 1.255 53.332 52.037 0.066 0.000 0.620 96 A CB -0.678 18.320 19.000 -0.002 0.000 0.822 96 A HN 0.319 nan 8.150 nan 0.000 0.443 97 L N 0.386 121.648 121.223 0.065 0.000 2.093 97 L HA -0.134 4.208 4.340 0.004 0.000 0.208 97 L C 2.805 179.740 176.870 0.109 0.000 1.085 97 L CA 1.492 56.391 54.840 0.098 0.000 0.755 97 L CB -0.309 41.688 42.059 -0.103 0.000 0.904 97 L HN 0.576 nan 8.230 nan 0.000 0.435 98 S N -2.175 113.566 115.700 0.068 0.000 2.522 98 S HA -0.076 4.396 4.470 0.004 0.000 0.227 98 S C 0.769 175.386 174.600 0.028 0.000 0.986 98 S CA -0.168 58.072 58.200 0.066 0.000 0.929 98 S CB -0.415 62.823 63.200 0.062 0.000 0.769 98 S HN 0.265 nan 8.310 nan 0.000 0.529 99 D N 2.034 122.439 120.400 0.007 0.000 2.363 99 D HA 0.385 5.027 4.640 0.004 0.000 0.263 99 D C 1.327 177.567 176.300 -0.099 0.000 1.258 99 D CA 1.211 55.188 54.000 -0.038 0.000 0.907 99 D CB -0.046 40.731 40.800 -0.039 0.000 1.107 99 D HN 0.382 nan 8.370 nan 0.000 0.495 100 G N 2.452 111.202 108.800 -0.084 0.000 2.184 100 G HA2 -0.181 3.781 3.960 0.004 0.000 0.264 100 G HA3 -0.181 3.781 3.960 0.004 0.000 0.264 100 G C 0.670 175.522 174.900 -0.081 0.000 0.975 100 G CA 0.369 45.402 45.100 -0.112 0.000 0.642 100 G HN 0.868 nan 8.290 nan 0.000 0.536 101 G N -0.940 107.845 108.800 -0.025 0.000 3.122 101 G HA2 0.718 4.680 3.960 0.004 0.000 0.180 101 G HA3 0.718 4.680 3.960 0.004 0.000 0.180 101 G C -0.597 174.342 174.900 0.065 0.000 1.279 101 G CA -0.474 44.650 45.100 0.039 0.000 0.987 101 G HN 0.439 nan 8.290 nan 0.000 0.589 102 K N -0.449 120.017 120.400 0.110 0.000 2.468 102 K HA 0.599 4.921 4.320 0.004 0.000 0.252 102 K C -1.008 175.677 176.600 0.141 0.000 0.932 102 K CA -0.715 55.638 56.287 0.110 0.000 0.794 102 K CB 2.594 35.162 32.500 0.114 0.000 1.241 102 K HN 0.512 nan 8.250 nan 0.000 0.428 103 A N 4.754 127.647 122.820 0.121 0.000 2.650 103 A HA 0.303 4.626 4.320 0.004 0.000 0.320 103 A C 0.177 177.849 177.584 0.147 0.000 1.466 103 A CA -0.528 51.595 52.037 0.144 0.000 1.099 103 A CB -0.430 18.642 19.000 0.119 0.000 1.136 103 A HN 0.663 nan 8.150 nan 0.000 0.532 107 L N 1.542 122.871 121.223 0.177 0.000 2.578 107 L HA 0.514 4.856 4.340 0.004 0.000 0.279 107 L C 0.611 177.572 176.870 0.151 0.000 1.227 107 L CA 2.209 57.147 54.840 0.163 0.000 0.900 107 L CB -0.471 41.630 42.059 0.070 0.000 1.144 107 L HN 0.798 nan 8.230 nan 0.000 0.496 108 G N 3.394 112.303 108.800 0.182 0.000 2.340 108 G HA2 0.202 4.164 3.960 0.004 0.000 0.299 108 G HA3 0.202 4.164 3.960 0.004 0.000 0.299 108 G C -1.933 172.938 174.900 -0.048 0.000 1.291 108 G CA -0.572 44.513 45.100 -0.025 0.000 0.841 108 G HN 0.547 nan 8.290 nan 0.000 0.500 109 D N -0.269 120.003 120.400 -0.212 0.000 2.412 109 D HA 0.403 5.045 4.640 0.004 0.000 0.224 109 D C -0.359 175.731 176.300 -0.350 0.000 1.093 109 D CA -0.443 53.447 54.000 -0.184 0.000 0.850 109 D CB 0.825 41.550 40.800 -0.126 0.000 1.046 109 D HN 0.298 nan 8.370 nan 0.000 0.507 110 Y N 1.604 121.723 120.300 -0.302 0.000 2.493 110 Y HA 0.256 4.807 4.550 0.003 0.000 0.275 110 Y C 1.997 177.669 175.900 -0.379 0.000 1.183 110 Y CA 0.302 58.202 58.100 -0.334 0.000 1.258 110 Y CB 0.768 38.991 38.460 -0.394 0.000 1.108 110 Y HN 0.679 nan 8.280 nan 0.000 0.521 111 G N 0.090 108.743 108.800 -0.246 0.000 2.194 111 G HA2 -0.356 3.606 3.960 0.004 0.000 0.236 111 G HA3 -0.356 3.606 3.960 0.004 0.000 0.236 111 G C 0.652 175.555 174.900 0.004 0.000 0.987 111 G CA 0.496 45.548 45.100 -0.080 0.000 0.635 111 G HN 0.478 nan 8.290 nan 0.000 0.520 112 F N 1.350 121.348 119.950 0.079 0.000 2.682 112 F HA 0.669 5.197 4.527 0.003 0.000 0.308 112 F C 0.739 176.585 175.800 0.078 0.000 1.093 112 F CA -0.056 57.977 58.000 0.055 0.000 1.244 112 F CB -0.121 38.889 39.000 0.017 0.000 1.052 112 F HN 0.744 nan 8.300 nan 0.000 0.573 113 S N -1.173 114.548 115.700 0.035 0.000 2.672 113 S HA 0.276 4.748 4.470 0.004 0.000 0.271 113 S C 0.205 174.817 174.600 0.019 0.000 1.171 113 S CA -0.758 57.514 58.200 0.120 0.000 0.817 113 S CB 1.550 64.919 63.200 0.280 0.000 1.150 113 S HN 0.142 nan 8.310 nan 0.000 0.478 114 Q N -0.005 119.831 119.800 0.060 0.000 2.050 114 Q HA 0.086 4.429 4.340 0.004 0.000 0.202 114 Q C -0.005 176.013 176.000 0.031 0.000 0.980 114 Q CA 1.094 56.918 55.803 0.034 0.000 0.840 114 Q CB 0.078 28.842 28.738 0.045 0.000 0.898 114 Q HN 0.368 nan 8.270 nan 0.000 0.424 115 R N -1.246 119.301 120.500 0.079 0.000 2.668 115 R HA 0.432 4.774 4.340 0.004 0.000 0.272 115 R C -1.682 174.760 176.300 0.236 0.000 1.019 115 R CA -0.550 55.617 56.100 0.113 0.000 0.894 115 R CB 1.567 31.911 30.300 0.073 0.000 1.228 115 R HN 0.022 nan 8.270 nan 0.000 0.460 116 F N 0.342 120.364 119.950 0.120 0.000 2.641 116 F HA 0.737 5.266 4.527 0.003 0.000 0.308 116 F C -1.641 174.286 175.800 0.211 0.000 1.105 116 F CA -0.401 57.697 58.000 0.164 0.000 0.964 116 F CB 2.129 41.253 39.000 0.207 0.000 1.294 116 F HN 0.680 nan 8.300 nan 0.000 0.442 117 A N 3.715 126.122 122.820 -0.689 0.000 2.515 117 A HA 0.653 4.975 4.320 0.004 0.000 0.298 117 A C -2.572 174.618 177.584 -0.657 0.000 1.059 117 A CA -0.494 51.318 52.037 -0.376 0.000 0.698 117 A CB 1.506 20.430 19.000 -0.127 0.000 1.289 117 A HN 0.811 nan 8.150 nan 0.000 0.404 118 W N 4.012 125.136 121.300 -0.293 0.000 2.424 118 W HA 0.583 5.246 4.660 0.005 0.000 0.318 118 W C -2.253 174.285 176.519 0.032 0.000 1.016 118 W CA -0.960 56.326 57.345 -0.099 0.000 1.268 118 W CB 1.424 30.937 29.460 0.088 0.000 1.297 118 W HN 0.486 nan 8.180 nan 0.000 0.428 119 L N 4.755 126.196 121.223 0.364 0.000 2.342 119 L HA 0.692 5.034 4.340 0.004 0.000 0.271 119 L C 0.202 177.352 176.870 0.468 0.000 1.008 119 L CA -1.040 54.011 54.840 0.352 0.000 0.818 119 L CB 0.700 42.892 42.059 0.222 0.000 1.296 119 L HN 0.487 nan 8.230 nan 0.000 0.427 120 A N 1.425 124.477 122.820 0.388 0.000 2.271 120 A HA 0.596 4.918 4.320 0.004 0.000 0.317 120 A C -0.170 177.609 177.584 0.326 0.000 1.245 120 A CA -0.597 51.668 52.037 0.380 0.000 0.857 120 A CB 0.381 19.566 19.000 0.309 0.000 1.175 120 A HN 0.778 nan 8.150 nan 0.000 0.512 121 D N 1.566 122.217 120.400 0.420 0.000 2.414 121 D HA 0.053 4.695 4.640 0.004 0.000 0.259 121 D C 1.309 177.714 176.300 0.175 0.000 1.269 121 D CA -0.380 53.828 54.000 0.348 0.000 1.028 121 D CB 0.350 41.503 40.800 0.588 0.000 1.093 121 D HN 0.552 nan 8.370 nan 0.000 0.545 122 R N -0.919 119.542 120.500 -0.064 0.000 2.237 122 R HA -0.044 4.298 4.340 0.004 0.000 0.219 122 R C 0.952 177.016 176.300 -0.392 0.000 1.080 122 R CA 0.923 56.823 56.100 -0.334 0.000 0.995 122 R CB -0.650 29.256 30.300 -0.657 0.000 0.875 122 R HN 0.350 nan 8.270 nan 0.000 0.462 123 F N 0.367 120.424 119.950 0.179 0.000 2.727 123 F HA 0.390 4.919 4.527 0.004 0.000 0.302 123 F C 1.643 177.656 175.800 0.355 0.000 1.097 123 F CA 0.414 58.589 58.000 0.291 0.000 1.330 123 F CB 0.800 40.046 39.000 0.410 0.000 1.084 123 F HN 0.305 nan 8.300 nan 0.000 0.578 124 G N 0.172 109.210 108.800 0.397 0.000 2.175 124 G HA2 -0.249 3.713 3.960 0.004 0.000 0.244 124 G HA3 -0.249 3.713 3.960 0.004 0.000 0.244 124 G C 0.086 175.161 174.900 0.292 0.000 0.982 124 G CA 0.008 45.335 45.100 0.379 0.000 0.641 124 G HN 0.121 nan 8.290 nan 0.000 0.527 125 V N 1.614 121.622 119.914 0.157 0.000 2.614 125 V HA 0.529 4.652 4.120 0.004 0.000 0.291 125 V C 1.025 177.253 176.094 0.223 0.000 1.049 125 V CA 0.160 62.419 62.300 -0.068 0.000 1.038 125 V CB 1.620 33.402 31.823 -0.067 0.000 0.980 125 V HN 0.324 nan 8.190 nan 0.000 0.481 126 S N 3.829 119.601 115.700 0.120 0.000 2.523 126 S HA 0.411 4.883 4.470 0.004 0.000 0.275 126 S C -0.932 173.597 174.600 -0.118 0.000 1.281 126 S CA -0.286 58.048 58.200 0.224 0.000 1.050 126 S CB 0.210 63.676 63.200 0.443 0.000 0.937 126 S HN 0.603 nan 8.310 nan 0.000 0.492 127 W N 2.140 123.418 121.300 -0.038 0.000 2.619 127 W HA 0.406 5.068 4.660 0.003 0.000 0.327 127 W C -0.204 176.034 176.519 -0.469 0.000 1.027 127 W CA -0.695 56.567 57.345 -0.138 0.000 1.233 127 W CB 0.890 30.342 29.460 -0.014 0.000 1.370 127 W HN 0.468 nan 8.180 nan 0.000 0.453 128 Q N 3.596 123.138 119.800 -0.431 0.000 2.278 128 Q HA 0.594 4.936 4.340 0.004 0.000 0.257 128 Q C -0.634 175.003 176.000 -0.604 0.000 0.928 128 Q CA -0.677 54.712 55.803 -0.689 0.000 0.932 128 Q CB 1.742 30.106 28.738 -0.624 0.000 1.221 128 Q HN 0.400 nan 8.270 nan 0.000 0.434 129 L N 2.620 123.443 121.223 -0.666 0.000 2.333 129 L HA 0.519 4.862 4.340 0.004 0.000 0.280 129 L C -0.612 176.001 176.870 -0.428 0.000 1.004 129 L CA -0.796 53.775 54.840 -0.449 0.000 0.820 129 L CB 1.467 43.370 42.059 -0.260 0.000 1.247 129 L HN 0.552 nan 8.230 nan 0.000 0.416 130 N N 2.859 121.399 118.700 -0.268 0.000 2.296 130 N HA 0.560 5.302 4.740 0.004 0.000 0.294 130 N C -1.643 173.928 175.510 0.101 0.000 1.033 130 N CA -0.497 52.595 53.050 0.069 0.000 0.839 130 N CB 1.990 40.613 38.487 0.227 0.000 1.395 130 N HN 0.417 nan 8.380 nan 0.000 0.479 131 L N 3.218 124.530 121.223 0.149 0.000 2.318 131 L HA 0.781 5.123 4.340 0.004 0.000 0.277 131 L C -0.466 176.489 176.870 0.143 0.000 1.008 131 L CA -0.591 54.317 54.840 0.114 0.000 0.846 131 L CB 0.664 42.767 42.059 0.074 0.000 1.220 131 L HN 0.678 nan 8.230 nan 0.000 0.423 132 A N 3.530 126.438 122.820 0.148 0.000 2.407 132 A HA 0.630 4.952 4.320 0.004 0.000 0.248 132 A C 0.772 178.417 177.584 0.101 0.000 1.082 132 A CA 0.216 52.340 52.037 0.146 0.000 0.785 132 A CB 0.048 19.134 19.000 0.144 0.000 1.020 132 A HN 0.877 nan 8.150 nan 0.000 0.489 133 G N 0.000 108.856 108.800 0.093 0.000 5.446 133 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 133 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 133 G CA 0.000 45.140 45.100 0.067 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925