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 2zkq_1_i DATA FIRST_RESID 8 DATA SEQUENCE QSVQVFGRKK TATAVAHCKR GNGLIKVNGR PLEMIEPRTL QYKLLEPVLL DATA SEQUENCE LGKERFAGVD IRVRVKGGGH VAQIYAIRQS ISKALVAYYQ KYVDEASKKE DATA SEQUENCE IKDILIQYDR TLLXADPRRC ESKKFGGPGA RARYQKSYR 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.084 176.000 0.140 0.000 1.003 8 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 8 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 9 S N 0.231 116.000 115.700 0.115 0.000 2.651 9 S HA 0.862 5.332 4.470 0.000 0.000 0.291 9 S C -0.241 174.448 174.600 0.147 0.000 1.141 9 S CA -0.374 57.906 58.200 0.133 0.000 1.027 9 S CB 1.579 64.850 63.200 0.117 0.000 1.043 9 S HN 0.738 nan 8.310 nan 0.000 0.530 10 V N -1.026 118.979 119.914 0.152 0.000 3.007 10 V HA 0.784 4.904 4.120 0.000 0.000 0.311 10 V C -0.916 175.211 176.094 0.056 0.000 1.120 10 V CA -0.737 61.642 62.300 0.131 0.000 0.980 10 V CB 1.267 33.214 31.823 0.207 0.000 1.033 10 V HN 1.156 nan 8.190 nan 0.000 0.429 11 Q N 1.116 120.920 119.800 0.006 0.000 2.544 11 Q HA 0.875 5.215 4.340 0.000 0.000 0.291 11 Q C -2.188 173.775 176.000 -0.061 0.000 1.068 11 Q CA -0.702 55.035 55.803 -0.109 0.000 0.785 11 Q CB 3.003 31.624 28.738 -0.195 0.000 1.481 11 Q HN 1.305 nan 8.270 nan 0.000 0.430 12 V N 1.882 121.735 119.914 -0.101 0.000 3.098 12 V HA 0.297 4.417 4.120 0.000 0.000 0.294 12 V C -1.084 175.004 176.094 -0.011 0.000 1.351 12 V CA -0.437 61.855 62.300 -0.012 0.000 0.999 12 V CB 1.929 33.751 31.823 -0.002 0.000 1.104 12 V HN 0.979 nan 8.190 nan 0.000 0.438 13 F N 4.399 124.317 119.950 -0.053 0.000 2.074 13 F HA 0.517 5.044 4.527 0.000 0.000 0.290 13 F C 1.470 177.255 175.800 -0.025 0.000 1.118 13 F CA 1.980 59.957 58.000 -0.039 0.000 1.199 13 F CB -0.198 38.788 39.000 -0.023 0.000 1.012 13 F HN 1.240 nan 8.300 nan 0.000 0.472 14 G N 2.027 111.010 108.800 0.304 0.000 3.129 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.304 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.304 14 G C -0.727 174.309 174.900 0.227 0.000 0.679 14 G CA 0.184 45.395 45.100 0.184 0.000 0.812 14 G HN 0.822 nan 8.290 nan 0.000 0.409 15 R N 0.583 121.233 120.500 0.250 0.000 2.651 15 R HA 0.887 5.227 4.340 0.000 0.000 0.278 15 R C -0.917 175.463 176.300 0.135 0.000 1.010 15 R CA -1.460 54.770 56.100 0.217 0.000 0.896 15 R CB 2.125 32.623 30.300 0.329 0.000 1.211 15 R HN 0.489 nan 8.270 nan 0.000 0.456 16 K N 2.240 122.705 120.400 0.109 0.000 2.525 16 K HA 0.355 4.675 4.320 0.000 0.000 0.254 16 K C -0.742 175.894 176.600 0.059 0.000 0.934 16 K CA -0.487 55.846 56.287 0.077 0.000 0.802 16 K CB 1.775 34.343 32.500 0.114 0.000 1.295 16 K HN 0.813 nan 8.250 nan 0.000 0.433 17 K N 0.526 120.937 120.400 0.019 0.000 1.779 17 K HA -0.258 4.062 4.320 0.000 0.000 0.128 17 K C -0.828 175.795 176.600 0.037 0.000 1.288 17 K CA 2.397 58.695 56.287 0.018 0.000 0.398 17 K CB -1.646 30.869 32.500 0.026 0.000 0.609 17 K HN 0.887 nan 8.250 nan 0.000 0.874 18 T N -0.448 114.131 114.554 0.042 0.000 3.375 18 T HA 0.746 5.096 4.350 0.000 0.000 0.363 18 T C -0.574 174.156 174.700 0.050 0.000 1.837 18 T CA -0.095 62.033 62.100 0.046 0.000 1.445 18 T CB 0.895 69.786 68.868 0.038 0.000 1.089 18 T HN 0.783 nan 8.240 nan 0.000 0.722 19 A N 1.454 124.311 122.820 0.061 0.000 2.520 19 A HA 0.810 5.130 4.320 0.000 0.000 0.298 19 A C -0.358 177.254 177.584 0.047 0.000 1.051 19 A CA -0.862 51.200 52.037 0.042 0.000 0.690 19 A CB 2.032 21.054 19.000 0.037 0.000 1.281 19 A HN 0.511 nan 8.150 nan 0.000 0.402 20 T N 0.477 115.023 114.554 -0.013 0.000 2.841 20 T HA 0.713 5.063 4.350 0.000 0.000 0.283 20 T C -0.746 173.835 174.700 -0.199 0.000 1.000 20 T CA 0.264 62.297 62.100 -0.111 0.000 0.977 20 T CB 1.070 69.818 68.868 -0.200 0.000 0.979 20 T HN 1.937 nan 8.240 nan 0.000 0.446 21 A N 4.118 126.786 122.820 -0.254 0.000 2.375 21 A HA 0.638 4.958 4.320 0.000 0.000 0.291 21 A C -0.070 177.363 177.584 -0.251 0.000 1.160 21 A CA -0.721 51.199 52.037 -0.197 0.000 0.747 21 A CB 0.649 19.588 19.000 -0.103 0.000 1.170 21 A HN 1.229 nan 8.150 nan 0.000 0.458 22 V N 0.825 120.594 119.914 -0.242 0.000 2.530 22 V HA 0.778 4.898 4.120 0.000 0.000 0.282 22 V C 0.340 176.338 176.094 -0.160 0.000 1.048 22 V CA 0.046 62.196 62.300 -0.251 0.000 0.997 22 V CB 0.797 32.503 31.823 -0.195 0.000 0.987 22 V HN 1.531 nan 8.190 nan 0.000 0.477 23 A N 3.866 126.556 122.820 -0.217 0.000 2.304 23 A HA 0.747 5.066 4.320 0.000 0.000 0.314 23 A C -0.699 176.756 177.584 -0.216 0.000 1.187 23 A CA -0.649 51.314 52.037 -0.123 0.000 0.810 23 A CB 0.446 19.401 19.000 -0.075 0.000 1.183 23 A HN 1.071 nan 8.150 nan 0.000 0.487 24 H N 1.041 120.092 119.070 -0.032 0.000 2.683 24 H HA 0.331 4.887 4.556 0.000 0.000 0.270 24 H C -0.298 175.017 175.328 -0.022 0.000 1.201 24 H CA -0.377 55.661 56.048 -0.016 0.000 1.277 24 H CB 0.575 30.326 29.762 -0.018 0.000 1.400 24 H HN 0.668 nan 8.280 nan 0.000 0.504 25 C N 3.007 122.339 119.300 0.053 0.000 2.652 25 C HA 0.376 4.836 4.460 0.000 0.000 0.412 25 C C 0.450 175.463 174.990 0.038 0.000 1.294 25 C CA -0.197 58.828 59.018 0.012 0.000 2.127 25 C CB -0.453 27.272 27.740 -0.024 0.000 2.691 25 C HN 0.785 nan 8.230 nan 0.000 0.615 26 K N 0.600 120.993 120.400 -0.012 0.000 2.533 26 K HA 0.458 4.778 4.320 0.000 0.000 0.272 26 K C -0.819 175.754 176.600 -0.046 0.000 0.985 26 K CA -0.861 55.431 56.287 0.008 0.000 0.876 26 K CB 1.543 34.048 32.500 0.010 0.000 1.452 26 K HN 0.610 nan 8.250 nan 0.000 0.439 27 R N 0.373 120.864 120.500 -0.016 0.000 2.438 27 R HA 0.513 4.853 4.340 0.000 0.000 0.287 27 R C -0.262 176.004 176.300 -0.057 0.000 1.077 27 R CA 0.394 56.465 56.100 -0.048 0.000 1.034 27 R CB 0.552 30.853 30.300 0.002 0.000 0.993 27 R HN 0.822 nan 8.270 nan 0.000 0.459 28 G N 1.508 110.256 108.800 -0.086 0.000 2.335 28 G HA2 -0.113 3.847 3.960 0.000 0.000 0.291 28 G HA3 -0.113 3.847 3.960 0.000 0.000 0.291 28 G C -0.420 174.416 174.900 -0.106 0.000 1.261 28 G CA -0.315 44.734 45.100 -0.085 0.000 0.871 28 G HN 0.638 nan 8.290 nan 0.000 0.491 29 N N -0.491 118.146 118.700 -0.105 0.000 2.106 29 N HA 0.107 4.847 4.740 0.000 0.000 0.188 29 N C 1.592 177.002 175.510 -0.166 0.000 1.029 29 N CA 2.234 55.224 53.050 -0.099 0.000 0.848 29 N CB -0.004 38.440 38.487 -0.073 0.000 1.007 29 N HN 1.669 nan 8.380 nan 0.000 0.423 30 G N 0.469 109.092 108.800 -0.294 0.000 2.273 30 G HA2 -0.110 3.850 3.960 0.000 0.000 0.162 30 G HA3 -0.110 3.850 3.960 0.000 0.000 0.162 30 G C 0.081 174.602 174.900 -0.632 0.000 1.006 30 G CA 0.129 44.856 45.100 -0.623 0.000 0.704 30 G HN 0.362 nan 8.290 nan 0.000 0.487 31 L N 0.445 121.500 121.223 -0.280 0.000 2.452 31 L HA 0.870 5.210 4.340 0.000 0.000 0.267 31 L C 0.529 177.301 176.870 -0.164 0.000 1.188 31 L CA -1.029 53.724 54.840 -0.145 0.000 0.821 31 L CB 0.765 42.781 42.059 -0.073 0.000 1.102 31 L HN 0.328 nan 8.230 nan 0.000 0.470 32 I N -0.713 119.820 120.570 -0.062 0.000 2.582 32 I HA 0.560 4.730 4.170 0.000 0.000 0.292 32 I C -1.050 175.055 176.117 -0.020 0.000 1.066 32 I CA -0.925 60.347 61.300 -0.048 0.000 1.053 32 I CB 2.072 40.069 38.000 -0.004 0.000 1.241 32 I HN 0.517 nan 8.210 nan 0.000 0.421 33 K N 5.710 126.093 120.400 -0.029 0.000 2.394 33 K HA 0.567 4.887 4.320 0.000 0.000 0.260 33 K C -1.109 175.479 176.600 -0.021 0.000 0.967 33 K CA -0.724 55.549 56.287 -0.023 0.000 0.855 33 K CB 2.623 35.104 32.500 -0.032 0.000 1.101 33 K HN 0.561 nan 8.250 nan 0.000 0.433 34 V N 3.881 123.784 119.914 -0.019 0.000 2.357 34 V HA 0.195 4.315 4.120 0.000 0.000 0.284 34 V C 0.320 176.396 176.094 -0.030 0.000 1.018 34 V CA -0.852 61.432 62.300 -0.027 0.000 0.841 34 V CB 0.938 32.742 31.823 -0.032 0.000 0.991 34 V HN 0.786 nan 8.190 nan 0.000 0.437 35 N N 4.039 122.718 118.700 -0.035 0.000 2.725 35 N HA -0.216 4.524 4.740 0.000 0.000 0.249 35 N C 1.193 176.687 175.510 -0.026 0.000 1.103 35 N CA 1.555 54.584 53.050 -0.035 0.000 0.707 35 N CB -1.165 37.298 38.487 -0.041 0.000 1.043 35 N HN 1.515 nan 8.380 nan 0.000 0.553 36 G N -1.750 107.034 108.800 -0.027 0.000 2.179 36 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 36 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 36 G C 0.162 175.052 174.900 -0.016 0.000 0.977 36 G CA 0.757 45.843 45.100 -0.024 0.000 0.641 36 G HN 0.440 nan 8.290 nan 0.000 0.533 37 R N 0.085 120.578 120.500 -0.012 0.000 2.828 37 R HA 0.578 4.918 4.340 0.000 0.000 0.264 37 R C -2.716 173.583 176.300 -0.001 0.000 1.022 37 R CA -2.243 53.855 56.100 -0.003 0.000 1.021 37 R CB 0.777 31.081 30.300 0.006 0.000 1.163 37 R HN 0.017 nan 8.270 nan 0.000 0.494 38 P HA 0.004 nan 4.420 nan 0.000 0.271 38 P C 1.015 178.326 177.300 0.017 0.000 1.218 38 P CA -0.337 62.770 63.100 0.011 0.000 0.780 38 P CB 0.609 32.318 31.700 0.015 0.000 0.901 39 L N 3.352 124.589 121.223 0.024 0.000 2.042 39 L HA -0.180 4.160 4.340 0.000 0.000 0.210 39 L C 1.490 178.379 176.870 0.032 0.000 1.076 39 L CA 2.261 57.116 54.840 0.025 0.000 0.749 39 L CB -0.988 41.095 42.059 0.040 0.000 0.893 39 L HN 0.452 nan 8.230 nan 0.000 0.432 40 E N -0.699 119.523 120.200 0.038 0.000 2.150 40 E HA -0.277 4.073 4.350 0.000 0.000 0.193 40 E C 2.031 178.650 176.600 0.033 0.000 0.985 40 E CA 1.352 57.774 56.400 0.036 0.000 0.814 40 E CB -0.123 29.599 29.700 0.036 0.000 0.752 40 E HN 0.387 nan 8.360 nan 0.000 0.466 41 M N 0.729 120.347 119.600 0.029 0.000 2.132 41 M HA -0.107 4.373 4.480 0.000 0.000 0.263 41 M C 2.030 178.355 176.300 0.042 0.000 1.065 41 M CA 1.150 56.467 55.300 0.029 0.000 1.122 41 M CB -0.097 32.516 32.600 0.022 0.000 1.365 41 M HN 0.089 nan 8.290 nan 0.000 0.411 42 I N 0.254 120.854 120.570 0.050 0.000 2.286 42 I HA -0.169 4.001 4.170 0.000 0.000 0.245 42 I C 1.906 178.109 176.117 0.144 0.000 1.104 42 I CA 1.604 62.956 61.300 0.086 0.000 1.397 42 I CB -0.414 37.612 38.000 0.044 0.000 1.072 42 I HN 0.323 nan 8.210 nan 0.000 0.417 43 E N 1.433 121.691 120.200 0.096 0.000 2.358 43 E HA 0.022 4.372 4.350 0.000 0.000 0.195 43 E C -1.653 174.973 176.600 0.042 0.000 1.010 43 E CA -0.137 56.312 56.400 0.083 0.000 0.856 43 E CB -1.401 28.327 29.700 0.047 0.000 0.795 43 E HN 0.480 nan 8.360 nan 0.000 0.504 44 P HA -0.092 nan 4.420 nan 0.000 0.264 44 P C 0.140 177.435 177.300 -0.008 0.000 1.179 44 P CA 0.526 63.631 63.100 0.009 0.000 0.763 44 P CB 0.544 32.248 31.700 0.006 0.000 0.806 45 R N -1.583 118.913 120.500 -0.007 0.000 3.989 45 R HA -0.103 4.237 4.340 0.000 0.000 0.377 45 R C -0.335 175.956 176.300 -0.015 0.000 1.158 45 R CA 0.965 57.057 56.100 -0.013 0.000 1.035 45 R CB -3.170 27.117 30.300 -0.022 0.000 1.557 45 R HN 0.608 nan 8.270 nan 0.000 0.551 46 T N 1.099 115.649 114.554 -0.007 0.000 2.949 46 T HA 0.476 4.826 4.350 0.000 0.000 0.300 46 T C 0.485 175.190 174.700 0.008 0.000 0.988 46 T CA -0.618 61.480 62.100 -0.004 0.000 0.993 46 T CB 1.606 70.469 68.868 -0.008 0.000 0.984 46 T HN 0.047 nan 8.240 nan 0.000 0.442 47 L N 3.986 125.216 121.223 0.012 0.000 2.448 47 L HA 0.214 4.554 4.340 0.000 0.000 0.278 47 L C 0.790 177.678 176.870 0.030 0.000 1.201 47 L CA -0.170 54.687 54.840 0.028 0.000 1.036 47 L CB -0.010 42.064 42.059 0.025 0.000 1.325 47 L HN 0.502 nan 8.230 nan 0.000 0.441 48 Q N 1.829 121.638 119.800 0.015 0.000 2.735 48 Q HA -0.006 4.334 4.340 0.000 0.000 0.380 48 Q C 0.694 176.674 176.000 -0.034 0.000 1.060 48 Q CA -0.162 55.620 55.803 -0.035 0.000 1.025 48 Q CB 0.217 28.915 28.738 -0.067 0.000 1.350 48 Q HN 0.600 nan 8.270 nan 0.000 0.424 49 Y N 1.653 121.908 120.300 -0.076 0.000 2.293 49 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 49 Y C 1.504 177.349 175.900 -0.091 0.000 1.137 49 Y CA 1.611 59.661 58.100 -0.084 0.000 1.202 49 Y CB 0.408 38.818 38.460 -0.084 0.000 0.990 49 Y HN 0.119 nan 8.280 nan 0.000 0.537 50 K N 0.141 120.490 120.400 -0.085 0.000 2.160 50 K HA -0.208 4.112 4.320 0.000 0.000 0.206 50 K C 1.790 178.240 176.600 -0.250 0.000 1.047 50 K CA 1.938 58.152 56.287 -0.122 0.000 0.930 50 K CB -0.539 31.914 32.500 -0.078 0.000 0.720 50 K HN 0.407 nan 8.250 nan 0.000 0.450 51 L N -0.509 120.554 121.223 -0.267 0.000 2.079 51 L HA -0.144 4.196 4.340 0.000 0.000 0.210 51 L C 1.765 178.500 176.870 -0.226 0.000 1.081 51 L CA 1.728 56.439 54.840 -0.216 0.000 0.752 51 L CB -0.991 40.965 42.059 -0.171 0.000 0.896 51 L HN 0.044 nan 8.230 nan 0.000 0.433 52 L N -0.643 120.356 121.223 -0.374 0.000 2.395 52 L HA -0.038 4.302 4.340 0.000 0.000 0.218 52 L C 2.596 179.254 176.870 -0.353 0.000 1.130 52 L CA 0.643 55.264 54.840 -0.365 0.000 0.826 52 L CB -0.496 41.235 42.059 -0.546 0.000 0.941 52 L HN 0.342 nan 8.230 nan 0.000 0.451 53 E N 1.298 121.276 120.200 -0.369 0.000 2.097 53 E HA -0.204 4.146 4.350 0.000 0.000 0.196 53 E C -0.618 175.904 176.600 -0.130 0.000 1.000 53 E CA 1.752 58.034 56.400 -0.196 0.000 0.804 53 E CB -0.963 28.693 29.700 -0.073 0.000 0.740 53 E HN 0.293 nan 8.360 nan 0.000 0.454 54 P HA -0.184 nan 4.420 nan 0.000 0.218 54 P C 1.645 178.885 177.300 -0.100 0.000 1.146 54 P CA 1.991 65.040 63.100 -0.086 0.000 0.813 54 P CB -0.327 31.339 31.700 -0.057 0.000 0.778 55 V N -2.310 117.549 119.914 -0.091 0.000 2.358 55 V HA -0.146 3.974 4.120 0.000 0.000 0.246 55 V C 2.427 178.479 176.094 -0.069 0.000 1.047 55 V CA 1.279 63.537 62.300 -0.070 0.000 1.035 55 V CB -1.924 29.922 31.823 0.038 0.000 0.658 55 V HN -0.012 nan 8.190 nan 0.000 0.452 56 L N -0.080 121.097 121.223 -0.078 0.000 2.083 56 L HA -0.064 4.276 4.340 0.000 0.000 0.209 56 L C 2.412 179.213 176.870 -0.115 0.000 1.083 56 L CA 2.300 57.099 54.840 -0.069 0.000 0.752 56 L CB -0.968 41.074 42.059 -0.029 0.000 0.899 56 L HN 0.480 nan 8.230 nan 0.000 0.433 57 L N -0.054 121.066 121.223 -0.172 0.000 2.275 57 L HA -0.151 4.189 4.340 0.000 0.000 0.215 57 L C 2.310 179.078 176.870 -0.170 0.000 1.119 57 L CA 1.093 55.759 54.840 -0.290 0.000 0.790 57 L CB -0.841 41.014 42.059 -0.340 0.000 0.919 57 L HN 0.266 nan 8.230 nan 0.000 0.443 58 L N -0.525 120.640 121.223 -0.098 0.000 2.081 58 L HA -0.139 4.201 4.340 0.000 0.000 0.212 58 L C 1.782 178.660 176.870 0.012 0.000 1.080 58 L CA 2.165 56.983 54.840 -0.037 0.000 0.754 58 L CB -1.169 40.835 42.059 -0.091 0.000 0.893 58 L HN 0.563 nan 8.230 nan 0.000 0.433 59 G N -1.024 107.769 108.800 -0.013 0.000 2.475 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.209 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.209 59 G C 1.155 176.072 174.900 0.028 0.000 1.127 59 G CA 0.384 45.494 45.100 0.017 0.000 0.681 59 G HN 0.304 nan 8.290 nan 0.000 0.517 60 K N 1.149 121.575 120.400 0.044 0.000 2.211 60 K HA 0.304 4.624 4.320 0.000 0.000 0.203 60 K C 1.102 177.714 176.600 0.021 0.000 1.050 60 K CA 0.927 57.239 56.287 0.042 0.000 0.945 60 K CB -0.207 32.332 32.500 0.066 0.000 0.732 60 K HN 0.705 nan 8.250 nan 0.000 0.451 61 E N 0.295 120.494 120.200 -0.001 0.000 2.320 61 E HA -0.264 4.086 4.350 0.000 0.000 0.234 61 E C -0.621 175.996 176.600 0.029 0.000 1.183 61 E CA 0.051 56.450 56.400 -0.002 0.000 0.713 61 E CB -1.261 28.443 29.700 0.008 0.000 1.226 61 E HN 0.262 nan 8.360 nan 0.000 0.382 62 R N 0.309 120.792 120.500 -0.028 0.000 2.483 62 R HA 0.120 4.460 4.340 0.000 0.000 0.329 62 R C 0.292 176.606 176.300 0.022 0.000 0.961 62 R CA 0.809 56.881 56.100 -0.047 0.000 1.041 62 R CB 0.084 30.277 30.300 -0.178 0.000 0.930 62 R HN 0.355 nan 8.270 nan 0.000 0.413 63 F N 2.616 122.507 119.950 -0.098 0.000 1.781 63 F HA 0.209 4.736 4.527 0.000 0.000 0.267 63 F C 1.388 177.151 175.800 -0.062 0.000 1.142 63 F CA 0.594 58.545 58.000 -0.083 0.000 1.284 63 F CB -0.440 38.525 39.000 -0.058 0.000 1.728 63 F HN 0.492 nan 8.300 nan 0.000 0.437 64 A N 0.680 123.598 122.820 0.164 0.000 1.972 64 A HA 0.050 4.370 4.320 0.000 0.000 0.219 64 A C 2.216 179.772 177.584 -0.047 0.000 1.169 64 A CA 2.011 54.082 52.037 0.057 0.000 0.635 64 A CB -1.643 17.407 19.000 0.083 0.000 0.810 64 A HN 0.576 nan 8.150 nan 0.000 0.446 65 G N -0.696 108.072 108.800 -0.053 0.000 2.394 65 G HA2 0.205 4.165 3.960 0.000 0.000 0.215 65 G HA3 0.205 4.165 3.960 0.000 0.000 0.215 65 G C 0.791 175.605 174.900 -0.144 0.000 1.165 65 G CA 1.376 46.425 45.100 -0.085 0.000 0.784 65 G HN 1.118 nan 8.290 nan 0.000 0.535 66 V N -1.203 118.586 119.914 -0.208 0.000 3.046 66 V HA 0.748 4.868 4.120 0.000 0.000 0.316 66 V C -1.537 174.381 176.094 -0.293 0.000 1.104 66 V CA -1.073 61.091 62.300 -0.227 0.000 1.006 66 V CB 2.089 33.770 31.823 -0.236 0.000 1.058 66 V HN 0.300 nan 8.190 nan 0.000 0.440 67 D N 1.180 121.446 120.400 -0.222 0.000 2.575 67 D HA 0.716 5.356 4.640 0.000 0.000 0.236 67 D C -0.467 175.738 176.300 -0.159 0.000 1.075 67 D CA -0.611 53.247 54.000 -0.236 0.000 0.860 67 D CB 2.094 42.787 40.800 -0.177 0.000 1.475 67 D HN 1.038 nan 8.370 nan 0.000 0.474 68 I N -2.508 117.974 120.570 -0.146 0.000 2.647 68 I HA 0.620 4.790 4.170 0.000 0.000 0.295 68 I C -0.885 175.209 176.117 -0.039 0.000 1.078 68 I CA -1.196 60.061 61.300 -0.071 0.000 1.048 68 I CB 2.398 40.360 38.000 -0.064 0.000 1.239 68 I HN 0.290 nan 8.210 nan 0.000 0.421 69 R N 4.654 125.158 120.500 0.007 0.000 2.407 69 R HA 0.816 5.156 4.340 0.000 0.000 0.303 69 R C -1.183 175.158 176.300 0.069 0.000 0.981 69 R CA -0.616 55.486 56.100 0.003 0.000 0.905 69 R CB 1.913 32.182 30.300 -0.052 0.000 1.099 69 R HN 0.752 nan 8.270 nan 0.000 0.459 70 V N 1.067 121.001 119.914 0.032 0.000 2.841 70 V HA 0.627 4.747 4.120 0.000 0.000 0.310 70 V C -0.965 175.137 176.094 0.013 0.000 1.090 70 V CA -1.147 61.178 62.300 0.041 0.000 0.930 70 V CB 1.811 33.630 31.823 -0.006 0.000 1.014 70 V HN 0.848 nan 8.190 nan 0.000 0.425 71 R N 2.406 122.914 120.500 0.013 0.000 2.514 71 R HA 0.891 5.231 4.340 0.000 0.000 0.301 71 R C -1.896 174.365 176.300 -0.065 0.000 0.962 71 R CA -0.507 55.580 56.100 -0.022 0.000 0.882 71 R CB 2.117 32.413 30.300 -0.007 0.000 1.143 71 R HN 0.764 nan 8.270 nan 0.000 0.452 72 V N 4.047 123.917 119.914 -0.072 0.000 2.668 72 V HA 0.447 4.567 4.120 0.000 0.000 0.304 72 V C -0.998 175.046 176.094 -0.082 0.000 1.071 72 V CA -0.797 61.450 62.300 -0.090 0.000 0.894 72 V CB 2.007 33.769 31.823 -0.102 0.000 1.008 72 V HN 0.786 nan 8.190 nan 0.000 0.425 73 K N 2.712 123.067 120.400 -0.074 0.000 2.525 73 K HA 0.706 5.026 4.320 0.000 0.000 0.254 73 K C -0.338 176.241 176.600 -0.034 0.000 0.934 73 K CA 0.297 56.553 56.287 -0.052 0.000 0.802 73 K CB 2.145 34.621 32.500 -0.040 0.000 1.295 73 K HN 1.460 nan 8.250 nan 0.000 0.433 74 G N 1.666 110.453 108.800 -0.022 0.000 2.712 74 G HA2 0.307 4.267 3.960 0.000 0.000 0.686 74 G HA3 0.307 4.267 3.960 0.000 0.000 0.686 74 G C 0.276 175.180 174.900 0.005 0.000 1.181 74 G CA -0.327 44.773 45.100 0.000 0.000 0.762 74 G HN 1.397 nan 8.290 nan 0.000 0.641 75 G N -0.128 108.686 108.800 0.023 0.000 2.525 75 G HA2 0.494 4.454 3.960 0.000 0.000 0.248 75 G HA3 0.494 4.454 3.960 0.000 0.000 0.248 75 G C 1.138 176.067 174.900 0.048 0.000 1.238 75 G CA 1.114 46.236 45.100 0.038 0.000 0.926 75 G HN 2.745 nan 8.290 nan 0.000 0.574 76 G N -3.286 105.557 108.800 0.072 0.000 2.714 76 G HA2 0.609 4.569 3.960 0.000 0.000 0.292 76 G HA3 0.609 4.569 3.960 0.000 0.000 0.292 76 G C 0.339 175.310 174.900 0.119 0.000 1.308 76 G CA 0.640 45.815 45.100 0.125 0.000 0.964 76 G HN 0.798 nan 8.290 nan 0.000 0.484 77 H N -0.693 118.392 119.070 0.025 0.000 2.387 77 H HA -0.098 4.458 4.556 0.000 0.000 0.299 77 H C 2.752 178.086 175.328 0.009 0.000 1.090 77 H CA 2.008 58.061 56.048 0.009 0.000 1.332 77 H CB -0.163 29.599 29.762 -0.000 0.000 1.386 77 H HN 0.273 nan 8.280 nan 0.000 0.516 78 V N -1.671 118.348 119.914 0.176 0.000 2.295 78 V HA -0.172 3.948 4.120 0.000 0.000 0.246 78 V C 2.468 178.695 176.094 0.222 0.000 1.049 78 V CA 1.682 64.071 62.300 0.148 0.000 1.024 78 V CB -1.333 30.611 31.823 0.201 0.000 0.648 78 V HN 0.436 nan 8.190 nan 0.000 0.447 79 A N 1.558 124.521 122.820 0.239 0.000 1.898 79 A HA -0.240 4.080 4.320 0.000 0.000 0.216 79 A C 2.361 180.065 177.584 0.199 0.000 1.181 79 A CA 2.050 54.255 52.037 0.279 0.000 0.620 79 A CB -0.702 18.385 19.000 0.144 0.000 0.819 79 A HN 0.851 nan 8.150 nan 0.000 0.442 80 Q N -0.542 119.301 119.800 0.072 0.000 2.124 80 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 80 Q C 1.760 177.745 176.000 -0.025 0.000 0.977 80 Q CA 1.614 57.418 55.803 0.001 0.000 0.850 80 Q CB -0.497 28.192 28.738 -0.081 0.000 0.901 80 Q HN 0.461 nan 8.270 nan 0.000 0.429 81 I N 0.524 121.044 120.570 -0.083 0.000 2.208 81 I HA -0.248 3.922 4.170 0.000 0.000 0.245 81 I C 2.022 178.004 176.117 -0.225 0.000 1.097 81 I CA 1.466 62.648 61.300 -0.197 0.000 1.363 81 I CB -1.335 36.472 38.000 -0.320 0.000 1.051 81 I HN 0.197 nan 8.210 nan 0.000 0.413 82 Y N 1.172 121.473 120.300 0.002 0.000 2.200 82 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 82 Y C 2.717 178.618 175.900 0.003 0.000 1.137 82 Y CA 1.454 59.557 58.100 0.005 0.000 1.163 82 Y CB -0.975 37.495 38.460 0.015 0.000 0.988 82 Y HN 0.116 nan 8.280 nan 0.000 0.518 83 A N 0.307 123.219 122.820 0.154 0.000 1.902 83 A HA -0.162 4.158 4.320 0.000 0.000 0.217 83 A C 2.224 179.828 177.584 0.033 0.000 1.181 83 A CA 1.791 53.882 52.037 0.090 0.000 0.623 83 A CB -1.131 17.901 19.000 0.053 0.000 0.818 83 A HN 0.483 nan 8.150 nan 0.000 0.443 84 I N -1.011 119.554 120.570 -0.008 0.000 2.264 84 I HA -0.267 3.903 4.170 0.000 0.000 0.248 84 I C 2.701 178.801 176.117 -0.028 0.000 1.111 84 I CA 1.616 62.894 61.300 -0.036 0.000 1.382 84 I CB -0.332 37.633 38.000 -0.058 0.000 1.060 84 I HN 0.359 nan 8.210 nan 0.000 0.418 85 R N 0.677 121.164 120.500 -0.021 0.000 2.096 85 R HA -0.254 4.086 4.340 0.000 0.000 0.235 85 R C 2.341 178.649 176.300 0.014 0.000 1.127 85 R CA 1.755 57.844 56.100 -0.018 0.000 0.968 85 R CB -0.109 30.189 30.300 -0.002 0.000 0.861 85 R HN 0.277 nan 8.270 nan 0.000 0.440 86 Q N 0.443 120.270 119.800 0.046 0.000 2.046 86 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 86 Q C 1.951 177.975 176.000 0.040 0.000 0.975 86 Q CA 2.485 58.322 55.803 0.056 0.000 0.836 86 Q CB -0.182 28.608 28.738 0.087 0.000 0.896 86 Q HN 0.398 nan 8.270 nan 0.000 0.428 87 S N -0.111 115.603 115.700 0.023 0.000 2.353 87 S HA -0.201 4.269 4.470 0.000 0.000 0.222 87 S C 2.025 176.620 174.600 -0.009 0.000 1.035 87 S CA 1.529 59.730 58.200 0.001 0.000 1.025 87 S CB -0.888 62.284 63.200 -0.047 0.000 0.902 87 S HN 0.479 nan 8.310 nan 0.000 0.440 88 I N 2.946 123.503 120.570 -0.021 0.000 2.208 88 I HA -0.204 3.966 4.170 0.000 0.000 0.245 88 I C 3.087 179.190 176.117 -0.024 0.000 1.097 88 I CA 1.502 62.783 61.300 -0.032 0.000 1.363 88 I CB -0.735 37.238 38.000 -0.044 0.000 1.051 88 I HN 0.564 nan 8.210 nan 0.000 0.413 89 S N 1.024 116.719 115.700 -0.008 0.000 2.368 89 S HA -0.216 4.254 4.470 0.000 0.000 0.225 89 S C 1.956 176.571 174.600 0.024 0.000 1.030 89 S CA 1.089 59.291 58.200 0.003 0.000 0.999 89 S CB -0.408 62.804 63.200 0.020 0.000 0.844 89 S HN 0.415 nan 8.310 nan 0.000 0.459 90 K N 1.649 122.069 120.400 0.033 0.000 2.062 90 K HA 0.220 4.540 4.320 0.000 0.000 0.205 90 K C 2.604 179.237 176.600 0.055 0.000 1.051 90 K CA 0.976 57.292 56.287 0.047 0.000 0.941 90 K CB -0.534 31.998 32.500 0.053 0.000 0.719 90 K HN 0.463 nan 8.250 nan 0.000 0.440 91 A N 1.221 124.064 122.820 0.037 0.000 1.940 91 A HA -0.160 4.160 4.320 0.000 0.000 0.219 91 A C 2.026 179.672 177.584 0.102 0.000 1.176 91 A CA 1.352 53.421 52.037 0.054 0.000 0.631 91 A CB -0.546 18.465 19.000 0.019 0.000 0.814 91 A HN 0.106 nan 8.150 nan 0.000 0.446 92 L N -0.473 120.781 121.223 0.051 0.000 2.127 92 L HA -0.165 4.175 4.340 0.000 0.000 0.211 92 L C 2.517 179.544 176.870 0.261 0.000 1.089 92 L CA 1.351 56.218 54.840 0.045 0.000 0.757 92 L CB -0.642 41.332 42.059 -0.141 0.000 0.899 92 L HN 0.225 nan 8.230 nan 0.000 0.434 93 V N -0.640 119.389 119.914 0.192 0.000 2.358 93 V HA -0.274 3.846 4.120 0.000 0.000 0.246 93 V C 2.663 178.875 176.094 0.198 0.000 1.047 93 V CA 1.576 63.998 62.300 0.202 0.000 1.035 93 V CB -1.137 30.753 31.823 0.111 0.000 0.658 93 V HN 0.496 nan 8.190 nan 0.000 0.452 94 A N -0.891 122.030 122.820 0.168 0.000 1.902 94 A HA -0.272 4.048 4.320 0.000 0.000 0.217 94 A C 2.162 179.856 177.584 0.182 0.000 1.181 94 A CA 2.101 54.215 52.037 0.129 0.000 0.623 94 A CB -0.788 18.275 19.000 0.104 0.000 0.818 94 A HN 0.629 nan 8.150 nan 0.000 0.443 95 Y N -2.063 118.358 120.300 0.202 0.000 2.097 95 Y HA -0.062 4.488 4.550 0.000 0.000 0.282 95 Y C 0.313 176.436 175.900 0.371 0.000 1.152 95 Y CA 1.989 60.255 58.100 0.277 0.000 1.136 95 Y CB -0.069 38.614 38.460 0.371 0.000 0.975 95 Y HN 0.298 nan 8.280 nan 0.000 0.498 96 Y N 0.222 120.770 120.300 0.412 0.000 2.362 96 Y HA 0.247 4.797 4.550 0.000 0.000 0.326 96 Y C 0.575 176.524 175.900 0.082 0.000 1.083 96 Y CA -1.517 56.601 58.100 0.029 0.000 1.073 96 Y CB 1.502 39.740 38.460 -0.369 0.000 1.211 96 Y HN -0.004 nan 8.280 nan 0.000 0.433 97 Q N 2.389 122.029 119.800 -0.267 0.000 2.170 97 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 97 Q C 1.890 177.846 176.000 -0.074 0.000 0.976 97 Q CA 1.561 57.291 55.803 -0.120 0.000 0.858 97 Q CB 0.062 28.695 28.738 -0.176 0.000 0.907 97 Q HN 0.634 nan 8.270 nan 0.000 0.433 98 K N -0.248 120.022 120.400 -0.217 0.000 2.280 98 K HA -0.111 4.209 4.320 0.000 0.000 0.202 98 K C -0.436 176.223 176.600 0.099 0.000 1.047 98 K CA 0.166 56.429 56.287 -0.040 0.000 0.942 98 K CB -0.017 32.535 32.500 0.087 0.000 0.739 98 K HN 0.132 nan 8.250 nan 0.000 0.457 99 Y N 1.284 121.712 120.300 0.214 0.000 2.847 99 Y HA -0.116 4.434 4.550 0.000 0.000 0.370 99 Y C 0.190 176.153 175.900 0.106 0.000 1.335 99 Y CA -0.028 58.171 58.100 0.165 0.000 1.693 99 Y CB -0.122 38.421 38.460 0.137 0.000 1.209 99 Y HN -0.215 nan 8.280 nan 0.000 0.517 100 V N 3.861 123.920 119.914 0.241 0.000 2.863 100 V HA 0.133 4.253 4.120 0.000 0.000 0.307 100 V C 0.617 176.804 176.094 0.154 0.000 1.061 100 V CA -0.756 61.641 62.300 0.162 0.000 1.024 100 V CB 1.531 33.427 31.823 0.122 0.000 1.049 100 V HN 0.861 nan 8.190 nan 0.000 0.471 101 D N 0.584 121.065 120.400 0.136 0.000 3.046 101 D HA -0.156 4.484 4.640 0.000 0.000 0.210 101 D C 0.296 176.664 176.300 0.114 0.000 1.124 101 D CA 1.867 55.954 54.000 0.146 0.000 0.986 101 D CB -0.296 40.581 40.800 0.129 0.000 1.118 101 D HN 0.806 nan 8.370 nan 0.000 0.416 102 E N -1.475 118.791 120.200 0.111 0.000 1.436 102 E HA 0.583 4.933 4.350 0.000 0.000 0.165 102 E C -1.324 175.336 176.600 0.100 0.000 1.982 102 E CA 0.187 56.628 56.400 0.068 0.000 1.184 102 E CB -0.366 29.327 29.700 -0.013 0.000 1.515 102 E HN 0.001 nan 8.360 nan 0.000 0.712 103 A N 0.995 123.853 122.820 0.064 0.000 2.509 103 A HA 0.410 4.730 4.320 0.000 0.000 0.282 103 A C 0.096 177.793 177.584 0.188 0.000 1.159 103 A CA 1.654 53.743 52.037 0.087 0.000 0.863 103 A CB -1.263 17.753 19.000 0.027 0.000 1.029 103 A HN 0.426 nan 8.150 nan 0.000 0.542 104 S N 1.333 117.123 115.700 0.150 0.000 2.579 104 S HA 0.477 4.947 4.470 0.000 0.000 0.272 104 S C 0.748 175.399 174.600 0.086 0.000 1.141 104 S CA -0.647 57.635 58.200 0.137 0.000 0.843 104 S CB 1.185 64.457 63.200 0.121 0.000 1.122 104 S HN 0.602 nan 8.310 nan 0.000 0.468 105 K N 1.481 121.914 120.400 0.055 0.000 2.057 105 K HA -0.023 4.297 4.320 0.000 0.000 0.206 105 K C 1.732 178.357 176.600 0.041 0.000 1.050 105 K CA 1.403 57.713 56.287 0.039 0.000 0.935 105 K CB -0.120 32.391 32.500 0.018 0.000 0.715 105 K HN 0.481 nan 8.250 nan 0.000 0.439 106 K N 0.787 121.210 120.400 0.039 0.000 1.984 106 K HA -0.136 4.184 4.320 0.000 0.000 0.209 106 K C 2.172 178.805 176.600 0.056 0.000 1.046 106 K CA 1.552 57.863 56.287 0.040 0.000 0.934 106 K CB -0.023 32.498 32.500 0.033 0.000 0.717 106 K HN 0.007 nan 8.250 nan 0.000 0.438 107 E N 0.846 121.091 120.200 0.075 0.000 2.016 107 E HA -0.101 4.249 4.350 0.000 0.000 0.190 107 E C 1.912 178.571 176.600 0.099 0.000 0.985 107 E CA 0.705 57.160 56.400 0.092 0.000 0.802 107 E CB -0.126 29.642 29.700 0.113 0.000 0.762 107 E HN 0.134 nan 8.360 nan 0.000 0.448 108 I N 0.866 121.494 120.570 0.095 0.000 2.252 108 I HA -0.218 3.952 4.170 0.000 0.000 0.245 108 I C 1.999 178.163 176.117 0.077 0.000 1.102 108 I CA 1.582 62.935 61.300 0.087 0.000 1.385 108 I CB -0.312 37.730 38.000 0.070 0.000 1.064 108 I HN 0.058 nan 8.210 nan 0.000 0.414 109 K N 0.337 120.775 120.400 0.064 0.000 1.991 109 K HA -0.085 4.235 4.320 0.000 0.000 0.207 109 K C 0.597 177.226 176.600 0.049 0.000 1.045 109 K CA 0.831 57.149 56.287 0.052 0.000 0.937 109 K CB 0.067 32.592 32.500 0.042 0.000 0.720 109 K HN 0.244 nan 8.250 nan 0.000 0.438 110 D N 0.131 120.560 120.400 0.047 0.000 2.423 110 D HA 0.065 4.705 4.640 0.000 0.000 0.255 110 D C -0.300 176.028 176.300 0.046 0.000 1.174 110 D CA -0.179 53.844 54.000 0.039 0.000 1.008 110 D CB 1.265 42.084 40.800 0.031 0.000 1.101 110 D HN 0.179 nan 8.370 nan 0.000 0.516 111 I N 2.615 123.206 120.570 0.035 0.000 2.541 111 I HA -0.037 4.133 4.170 0.000 0.000 0.295 111 I C 1.150 177.285 176.117 0.029 0.000 1.137 111 I CA -0.226 61.094 61.300 0.033 0.000 1.256 111 I CB -0.058 37.953 38.000 0.018 0.000 1.648 111 I HN 0.145 nan 8.210 nan 0.000 0.570 112 L N 5.093 126.340 121.223 0.039 0.000 2.093 112 L HA 0.002 4.342 4.340 0.000 0.000 0.208 112 L C 0.827 177.719 176.870 0.036 0.000 1.085 112 L CA 1.660 56.521 54.840 0.036 0.000 0.755 112 L CB -0.216 41.869 42.059 0.042 0.000 0.904 112 L HN 0.422 nan 8.230 nan 0.000 0.435 113 I N -3.496 117.105 120.570 0.051 0.000 3.133 113 I HA 0.254 4.424 4.170 0.000 0.000 0.311 113 I C 1.113 177.243 176.117 0.023 0.000 1.072 113 I CA -0.657 60.673 61.300 0.051 0.000 1.015 113 I CB 0.488 38.547 38.000 0.099 0.000 1.233 113 I HN -0.026 nan 8.210 nan 0.000 0.473 114 Q N 0.940 120.719 119.800 -0.034 0.000 2.170 114 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 114 Q C -0.047 175.828 176.000 -0.208 0.000 0.976 114 Q CA 1.639 57.350 55.803 -0.154 0.000 0.858 114 Q CB -0.471 28.105 28.738 -0.270 0.000 0.907 114 Q HN 0.652 nan 8.270 nan 0.000 0.433 115 Y N 1.400 121.717 120.300 0.029 0.000 2.568 115 Y HA -0.003 4.547 4.550 0.000 0.000 0.338 115 Y C 0.910 176.828 175.900 0.031 0.000 1.245 115 Y CA -0.378 57.740 58.100 0.030 0.000 1.667 115 Y CB 0.048 38.528 38.460 0.034 0.000 1.568 115 Y HN -0.037 nan 8.280 nan 0.000 0.471 116 D N 1.025 121.484 120.400 0.098 0.000 2.363 116 D HA -0.095 4.545 4.640 0.000 0.000 0.226 116 D C 2.144 178.494 176.300 0.083 0.000 1.020 116 D CA 0.339 54.380 54.000 0.067 0.000 0.892 116 D CB 0.068 40.882 40.800 0.023 0.000 0.900 116 D HN 0.460 nan 8.370 nan 0.000 0.531 117 R N -0.013 120.565 120.500 0.130 0.000 2.139 117 R HA -0.135 4.205 4.340 0.000 0.000 0.243 117 R C 0.015 176.366 176.300 0.084 0.000 1.145 117 R CA 1.604 57.775 56.100 0.117 0.000 0.976 117 R CB -0.274 30.117 30.300 0.151 0.000 0.866 117 R HN 0.025 nan 8.270 nan 0.000 0.449 118 T N 0.278 114.880 114.554 0.080 0.000 3.860 118 T HA -0.135 4.215 4.350 0.000 0.000 0.378 118 T C 0.458 175.193 174.700 0.058 0.000 0.761 118 T CA 0.565 62.701 62.100 0.061 0.000 2.004 118 T CB -1.402 67.494 68.868 0.047 0.000 1.778 118 T HN 0.322 nan 8.240 nan 0.000 0.801 119 L N 0.388 121.647 121.223 0.061 0.000 2.265 119 L HA 0.144 4.484 4.340 0.000 0.000 0.215 119 L C 1.270 178.170 176.870 0.051 0.000 1.117 119 L CA 1.427 56.301 54.840 0.056 0.000 0.782 119 L CB -0.305 41.780 42.059 0.043 0.000 0.914 119 L HN 0.537 nan 8.230 nan 0.000 0.441 123 D N 4.580 124.966 120.400 -0.023 0.000 2.389 123 D HA 0.199 4.839 4.640 0.000 0.000 0.263 123 D C -1.048 175.237 176.300 -0.025 0.000 1.255 123 D CA -1.018 52.972 54.000 -0.016 0.000 0.914 123 D CB 1.163 41.963 40.800 -0.000 0.000 1.116 123 D HN 0.260 nan 8.370 nan 0.000 0.502 124 P HA -0.052 nan 4.420 nan 0.000 0.231 124 P C 0.276 177.566 177.300 -0.017 0.000 1.168 124 P CA 0.219 63.304 63.100 -0.025 0.000 0.779 124 P CB 0.037 31.724 31.700 -0.022 0.000 0.844 125 R N 2.147 122.641 120.500 -0.011 0.000 2.590 125 R HA 0.289 4.629 4.340 0.000 0.000 0.274 125 R C 0.291 176.590 176.300 -0.001 0.000 1.061 125 R CA -0.226 55.871 56.100 -0.005 0.000 1.081 125 R CB 0.184 30.483 30.300 -0.002 0.000 0.984 125 R HN 0.124 nan 8.270 nan 0.000 0.448 126 R N 1.575 122.075 120.500 -0.000 0.000 2.626 126 R HA 0.365 4.705 4.340 0.000 0.000 0.274 126 R C -1.348 174.955 176.300 0.005 0.000 1.031 126 R CA -0.912 55.191 56.100 0.004 0.000 0.898 126 R CB 1.006 31.306 30.300 0.000 0.000 1.222 126 R HN 0.585 nan 8.270 nan 0.000 0.455 127 C N 2.959 122.265 119.300 0.010 0.000 2.629 127 C HA 0.101 4.561 4.460 0.000 0.000 0.410 127 C C 0.762 175.756 174.990 0.007 0.000 1.339 127 C CA -0.192 58.832 59.018 0.010 0.000 1.810 127 C CB -0.543 27.206 27.740 0.014 0.000 2.549 127 C HN 0.847 nan 8.230 nan 0.000 0.589 128 E N 2.476 122.678 120.200 0.003 0.000 2.354 128 E HA 0.336 4.686 4.350 0.000 0.000 0.269 128 E C 0.023 176.624 176.600 0.003 0.000 1.036 128 E CA -0.234 56.166 56.400 0.000 0.000 0.876 128 E CB 0.676 30.373 29.700 -0.005 0.000 1.009 128 E HN 0.707 nan 8.360 nan 0.000 0.416 129 S N 2.939 118.641 115.700 0.003 0.000 2.560 129 S HA -0.017 4.453 4.470 0.000 0.000 0.284 129 S C 0.282 174.884 174.600 0.003 0.000 1.327 129 S CA -0.838 57.367 58.200 0.009 0.000 1.055 129 S CB 0.937 64.145 63.200 0.014 0.000 0.868 129 S HN 0.576 nan 8.310 nan 0.000 0.506 130 K N 2.307 122.716 120.400 0.014 0.000 2.315 130 K HA 0.176 4.496 4.320 0.000 0.000 0.291 130 K C -0.775 175.832 176.600 0.012 0.000 1.074 130 K CA -0.148 56.146 56.287 0.011 0.000 0.936 130 K CB 0.087 32.601 32.500 0.024 0.000 1.049 130 K HN 0.572 nan 8.250 nan 0.000 0.471 131 K N 3.743 124.119 120.400 -0.040 0.000 2.237 131 K HA 0.197 4.517 4.320 0.000 0.000 0.270 131 K C 0.116 176.647 176.600 -0.115 0.000 1.015 131 K CA -0.351 55.860 56.287 -0.127 0.000 0.949 131 K CB 0.127 32.480 32.500 -0.245 0.000 0.976 131 K HN 0.434 nan 8.250 nan 0.000 0.472 132 F N -0.740 119.214 119.950 0.008 0.000 2.382 132 F HA 0.510 5.037 4.527 0.000 0.000 0.331 132 F C 1.333 177.140 175.800 0.011 0.000 1.121 132 F CA -0.342 57.663 58.000 0.007 0.000 1.183 132 F CB 0.412 39.415 39.000 0.005 0.000 1.207 132 F HN 0.629 nan 8.300 nan 0.000 0.555 133 G N 0.466 109.386 108.800 0.200 0.000 2.217 133 G HA2 0.024 3.984 3.960 0.000 0.000 0.246 133 G HA3 0.024 3.984 3.960 0.000 0.000 0.246 133 G C 0.148 175.062 174.900 0.025 0.000 0.990 133 G CA -0.207 44.964 45.100 0.119 0.000 0.627 133 G HN 1.649 nan 8.290 nan 0.000 0.522 134 G N -0.046 108.747 108.800 -0.012 0.000 2.620 134 G HA2 0.741 4.701 3.960 0.000 0.000 0.301 134 G HA3 0.741 4.701 3.960 0.000 0.000 0.301 134 G C -3.273 171.640 174.900 0.023 0.000 1.347 134 G CA -0.939 44.164 45.100 0.004 0.000 0.971 134 G HN 0.183 nan 8.290 nan 0.000 0.488 135 P HA 0.362 nan 4.420 nan 0.000 0.293 135 P C 0.724 178.043 177.300 0.033 0.000 1.313 135 P CA 0.470 63.596 63.100 0.043 0.000 0.787 135 P CB 1.443 33.177 31.700 0.057 0.000 0.910 136 G N 3.611 112.422 108.800 0.017 0.000 2.141 136 G HA2 -0.067 3.893 3.960 0.000 0.000 0.231 136 G HA3 -0.067 3.893 3.960 0.000 0.000 0.231 136 G C 0.725 175.624 174.900 -0.001 0.000 0.984 136 G CA 0.203 45.310 45.100 0.012 0.000 0.660 136 G HN 0.816 nan 8.290 nan 0.000 0.525 137 A N -2.267 120.544 122.820 -0.015 0.000 3.930 137 A HA -0.314 4.006 4.320 0.000 0.000 0.267 137 A C 1.706 179.267 177.584 -0.039 0.000 0.971 137 A CA 2.650 54.666 52.037 -0.034 0.000 1.197 137 A CB -1.418 17.569 19.000 -0.021 0.000 1.073 137 A HN 1.262 nan 8.150 nan 0.000 0.871 138 R N -1.655 118.831 120.500 -0.023 0.000 4.480 138 R HA 0.533 4.873 4.340 0.000 0.000 0.131 138 R C 1.039 177.330 176.300 -0.014 0.000 1.015 138 R CA 0.149 56.235 56.100 -0.023 0.000 0.941 138 R CB -0.237 30.055 30.300 -0.014 0.000 1.426 138 R HN 0.968 nan 8.270 nan 0.000 0.435 139 A N 3.055 125.876 122.820 0.002 0.000 2.567 139 A HA 0.070 4.390 4.320 0.000 0.000 0.240 139 A C -0.251 177.349 177.584 0.027 0.000 1.053 139 A CA 0.545 52.589 52.037 0.013 0.000 0.755 139 A CB -0.030 18.988 19.000 0.031 0.000 0.978 139 A HN 0.235 nan 8.150 nan 0.000 0.507 140 R N 1.247 121.756 120.500 0.015 0.000 2.407 140 R HA 0.305 4.645 4.340 0.000 0.000 0.303 140 R C -1.273 175.055 176.300 0.047 0.000 0.981 140 R CA -0.394 55.725 56.100 0.031 0.000 0.905 140 R CB 1.335 31.637 30.300 0.003 0.000 1.099 140 R HN 0.760 nan 8.270 nan 0.000 0.459 141 Y N 2.260 122.554 120.300 -0.010 0.000 2.327 141 Y HA 0.109 4.659 4.550 0.000 0.000 0.336 141 Y C -0.125 175.770 175.900 -0.007 0.000 1.035 141 Y CA 0.051 58.147 58.100 -0.008 0.000 1.165 141 Y CB 1.069 39.526 38.460 -0.006 0.000 1.181 141 Y HN 0.411 nan 8.280 nan 0.000 0.494 142 Q N 5.299 124.856 119.800 -0.404 0.000 2.245 142 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 142 Q C -1.073 174.841 176.000 -0.143 0.000 0.942 142 Q CA -1.032 54.663 55.803 -0.179 0.000 0.896 142 Q CB 1.965 30.605 28.738 -0.165 0.000 1.272 142 Q HN 0.590 nan 8.270 nan 0.000 0.442 143 K N 0.992 121.405 120.400 0.022 0.000 2.221 143 K HA 0.646 4.966 4.320 0.000 0.000 0.258 143 K C -0.730 175.857 176.600 -0.022 0.000 0.944 143 K CA -0.281 56.038 56.287 0.053 0.000 0.823 143 K CB 2.030 34.572 32.500 0.071 0.000 1.113 143 K HN 0.513 nan 8.250 nan 0.000 0.431 144 S N 1.340 117.003 115.700 -0.062 0.000 2.680 144 S HA 0.284 4.754 4.470 0.000 0.000 0.276 144 S C -1.862 172.645 174.600 -0.154 0.000 1.189 144 S CA -0.772 57.385 58.200 -0.073 0.000 0.909 144 S CB 0.132 63.343 63.200 0.019 0.000 1.227 144 S HN 0.462 nan 8.310 nan 0.000 0.501 145 Y N 2.060 122.367 120.300 0.011 0.000 2.650 145 Y HA 0.537 5.087 4.550 0.000 0.000 0.343 145 Y C 0.696 176.601 175.900 0.007 0.000 1.078 145 Y CA -0.341 57.767 58.100 0.013 0.000 1.356 145 Y CB 0.355 38.820 38.460 0.009 0.000 1.204 145 Y HN 0.336 nan 8.280 nan 0.000 0.508 146 R N 0.000 120.554 120.500 0.089 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.137 56.100 0.062 0.000 0.921 146 R CB 0.000 30.315 30.300 0.025 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535