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 3i2b_1_K DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.293 176.300 -0.012 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 9 R N 0.169 120.660 120.500 -0.015 0.000 2.697 9 R HA 0.792 5.132 4.340 0.000 0.000 0.262 9 R C 0.316 176.604 176.300 -0.021 0.000 1.255 9 R CA 0.562 56.652 56.100 -0.017 0.000 1.136 9 R CB -0.315 29.974 30.300 -0.019 0.000 1.169 9 R HN 1.197 nan 8.270 nan 0.000 0.594 10 C N -0.627 118.658 119.300 -0.025 0.000 3.006 10 C HA 0.433 4.893 4.460 0.000 0.000 0.359 10 C C -1.289 173.677 174.990 -0.040 0.000 1.103 10 C CA -1.035 57.965 59.018 -0.029 0.000 1.286 10 C CB 2.068 29.795 27.740 -0.022 0.000 1.694 10 C HN 0.869 nan 8.230 nan 0.000 0.511 11 Q N 1.471 121.239 119.800 -0.054 0.000 2.235 11 Q HA 0.777 5.117 4.340 0.000 0.000 0.250 11 Q C -0.148 175.814 176.000 -0.063 0.000 0.909 11 Q CA 0.051 55.807 55.803 -0.078 0.000 0.910 11 Q CB 2.102 30.770 28.738 -0.117 0.000 1.223 11 Q HN 0.933 nan 8.270 nan 0.000 0.432 12 A N 2.128 124.915 122.820 -0.055 0.000 2.594 12 A HA 0.586 4.906 4.320 0.000 0.000 0.291 12 A C -1.262 176.311 177.584 -0.018 0.000 1.105 12 A CA -0.719 51.298 52.037 -0.034 0.000 0.694 12 A CB 1.669 20.661 19.000 -0.013 0.000 1.291 12 A HN 0.663 nan 8.150 nan 0.000 0.410 13 Q N 0.069 119.861 119.800 -0.014 0.000 2.312 13 Q HA 0.641 4.981 4.340 0.000 0.000 0.263 13 Q C -1.303 174.719 176.000 0.037 0.000 0.995 13 Q CA -0.717 55.092 55.803 0.009 0.000 0.853 13 Q CB 2.507 31.230 28.738 -0.024 0.000 1.300 13 Q HN 0.476 nan 8.270 nan 0.000 0.448 14 V N 1.592 121.539 119.914 0.055 0.000 2.588 14 V HA 0.516 4.636 4.120 0.000 0.000 0.304 14 V C -0.682 175.453 176.094 0.069 0.000 1.042 14 V CA -0.583 61.750 62.300 0.055 0.000 0.877 14 V CB 2.105 33.956 31.823 0.047 0.000 0.996 14 V HN 0.738 nan 8.190 nan 0.000 0.425 15 S N 3.821 119.562 115.700 0.070 0.000 2.542 15 S HA 0.745 5.215 4.470 0.000 0.000 0.293 15 S C -0.645 173.997 174.600 0.071 0.000 1.089 15 S CA -0.772 57.476 58.200 0.081 0.000 0.961 15 S CB 2.184 65.442 63.200 0.096 0.000 1.062 15 S HN 0.718 nan 8.310 nan 0.000 0.483 16 R N 1.253 121.798 120.500 0.076 0.000 2.628 16 R HA 0.502 4.842 4.340 0.000 0.000 0.288 16 R C -1.031 175.319 176.300 0.083 0.000 0.980 16 R CA -0.689 55.452 56.100 0.069 0.000 0.891 16 R CB 1.436 31.774 30.300 0.063 0.000 1.188 16 R HN 0.636 nan 8.270 nan 0.000 0.450 17 R N 5.440 125.984 120.500 0.073 0.000 2.393 17 R HA 0.515 4.855 4.340 0.000 0.000 0.310 17 R C -0.532 175.813 176.300 0.075 0.000 0.968 17 R CA -0.483 55.665 56.100 0.079 0.000 0.867 17 R CB 0.840 31.171 30.300 0.051 0.000 1.124 17 R HN 0.663 nan 8.270 nan 0.000 0.450 18 I N -0.462 120.169 120.570 0.102 0.000 3.174 18 I HA 0.645 4.815 4.170 0.000 0.000 0.313 18 I C -0.956 175.239 176.117 0.131 0.000 1.155 18 I CA -1.038 60.328 61.300 0.109 0.000 0.977 18 I CB 2.554 40.634 38.000 0.133 0.000 1.248 18 I HN 0.628 nan 8.210 nan 0.000 0.453 19 S N 1.503 117.280 115.700 0.128 0.000 2.599 19 S HA 0.878 5.348 4.470 0.000 0.000 0.294 19 S C -0.837 173.898 174.600 0.226 0.000 1.094 19 S CA -0.654 57.616 58.200 0.117 0.000 0.931 19 S CB 1.880 65.090 63.200 0.017 0.000 1.093 19 S HN 0.843 nan 8.310 nan 0.000 0.488 20 F N -1.535 118.472 119.950 0.095 0.000 2.631 20 F HA 0.844 5.371 4.527 0.000 0.000 0.308 20 F C -0.911 174.929 175.800 0.068 0.000 1.097 20 F CA -0.937 57.106 58.000 0.071 0.000 0.952 20 F CB 1.273 40.308 39.000 0.059 0.000 1.307 20 F HN 0.483 nan 8.300 nan 0.000 0.450 21 S N 1.673 117.424 115.700 0.085 0.000 2.462 21 S HA 0.900 5.370 4.470 0.000 0.000 0.294 21 S C -0.540 174.103 174.600 0.072 0.000 1.144 21 S CA -0.291 57.863 58.200 -0.077 0.000 1.088 21 S CB 1.207 64.177 63.200 -0.384 0.000 1.009 21 S HN 1.063 nan 8.310 nan 0.000 0.484 22 A N 2.219 125.121 122.820 0.136 0.000 2.594 22 A HA 0.803 5.123 4.320 0.000 0.000 0.295 22 A C -0.388 177.239 177.584 0.072 0.000 1.071 22 A CA -0.853 51.278 52.037 0.156 0.000 0.685 22 A CB 1.284 20.456 19.000 0.287 0.000 1.285 22 A HN 0.824 nan 8.150 nan 0.000 0.405 23 S N 0.324 116.035 115.700 0.017 0.000 2.638 23 S HA 0.928 5.398 4.470 0.000 0.000 0.298 23 S C -0.340 174.272 174.600 0.020 0.000 1.111 23 S CA 0.018 58.197 58.200 -0.036 0.000 1.027 23 S CB 0.967 64.138 63.200 -0.049 0.000 1.064 23 S HN 1.766 nan 8.310 nan 0.000 0.525 24 H N -0.777 118.126 119.070 -0.278 0.000 2.932 24 H HA 0.712 5.268 4.556 0.000 0.000 0.307 24 H C -1.183 173.984 175.328 -0.270 0.000 1.391 24 H CA -1.343 54.562 56.048 -0.239 0.000 1.130 24 H CB 1.356 31.000 29.762 -0.196 0.000 1.836 24 H HN 0.789 nan 8.280 nan 0.000 0.522 25 R N 1.657 121.970 120.500 -0.313 0.000 2.574 25 R HA 0.373 4.713 4.340 0.000 0.000 0.288 25 R C -1.569 174.522 176.300 -0.348 0.000 1.004 25 R CA -0.846 55.061 56.100 -0.321 0.000 0.895 25 R CB 1.865 32.080 30.300 -0.142 0.000 1.191 25 R HN 0.659 nan 8.270 nan 0.000 0.444 26 L N 5.050 126.018 121.223 -0.426 0.000 2.281 26 L HA 0.392 4.732 4.340 0.000 0.000 0.285 26 L C -1.041 175.518 176.870 -0.518 0.000 1.074 26 L CA -0.398 54.051 54.840 -0.651 0.000 0.817 26 L CB 0.633 42.062 42.059 -1.049 0.000 1.168 26 L HN 0.553 nan 8.230 nan 0.000 0.434 27 Y N 2.941 122.956 120.300 -0.475 0.000 2.436 27 Y HA 0.358 4.908 4.550 0.000 0.000 0.327 27 Y C -0.768 175.148 175.900 0.027 0.000 1.138 27 Y CA -1.224 56.816 58.100 -0.099 0.000 1.042 27 Y CB 2.072 40.493 38.460 -0.064 0.000 1.302 27 Y HN 0.487 nan 8.280 nan 0.000 0.439 28 S N 3.543 119.344 115.700 0.168 0.000 2.578 28 S HA 0.704 5.174 4.470 0.000 0.000 0.301 28 S C 0.599 175.042 174.600 -0.261 0.000 1.091 28 S CA 0.211 58.399 58.200 -0.020 0.000 1.032 28 S CB 1.483 64.792 63.200 0.182 0.000 1.064 28 S HN 0.977 nan 8.310 nan 0.000 0.508 29 K N 2.084 122.350 120.400 -0.224 0.000 2.137 29 K HA 0.184 4.504 4.320 0.000 0.000 0.202 29 K C 2.267 178.813 176.600 -0.091 0.000 1.052 29 K CA 1.729 57.894 56.287 -0.204 0.000 0.961 29 K CB -1.801 30.601 32.500 -0.163 0.000 0.741 29 K HN 1.106 nan 8.250 nan 0.000 0.452 30 F N 0.857 120.779 119.950 -0.048 0.000 2.234 30 F HA 0.282 4.809 4.527 0.000 0.000 0.299 30 F C 1.565 177.367 175.800 0.002 0.000 1.087 30 F CA 0.863 58.852 58.000 -0.018 0.000 1.340 30 F CB -0.628 38.367 39.000 -0.009 0.000 1.031 30 F HN 0.129 nan 8.300 nan 0.000 0.500 31 L N 0.193 121.430 121.223 0.023 0.000 2.456 31 L HA 0.561 4.902 4.340 0.000 0.000 0.257 31 L C 0.874 177.794 176.870 0.083 0.000 1.162 31 L CA -0.535 54.338 54.840 0.055 0.000 0.808 31 L CB 1.144 43.259 42.059 0.094 0.000 1.136 31 L HN 0.756 nan 8.230 nan 0.000 0.466 32 S N -1.245 114.506 115.700 0.086 0.000 2.745 32 S HA 0.506 4.977 4.470 0.000 0.000 0.292 32 S C 1.150 175.827 174.600 0.128 0.000 1.133 32 S CA 0.072 58.334 58.200 0.103 0.000 0.998 32 S CB 0.894 64.130 63.200 0.061 0.000 1.087 32 S HN 0.875 nan 8.310 nan 0.000 0.551 33 D N 0.493 120.961 120.400 0.114 0.000 2.154 33 D HA -0.144 4.496 4.640 0.000 0.000 0.190 33 D C 2.169 178.503 176.300 0.057 0.000 1.003 33 D CA 3.094 57.139 54.000 0.076 0.000 0.849 33 D CB -1.944 38.877 40.800 0.035 0.000 0.942 33 D HN 0.973 nan 8.370 nan 0.000 0.446 34 E N 0.578 120.803 120.200 0.041 0.000 2.035 34 E HA -0.286 4.064 4.350 0.000 0.000 0.204 34 E C 2.015 178.630 176.600 0.024 0.000 1.025 34 E CA 1.958 58.373 56.400 0.025 0.000 0.835 34 E CB -1.184 28.526 29.700 0.017 0.000 0.764 34 E HN 0.841 nan 8.360 nan 0.000 0.457 35 E N 0.244 120.460 120.200 0.027 0.000 2.268 35 E HA -0.080 4.270 4.350 0.000 0.000 0.195 35 E C 2.179 178.780 176.600 0.002 0.000 0.995 35 E CA 0.657 57.058 56.400 0.002 0.000 0.836 35 E CB 0.044 29.744 29.700 -0.001 0.000 0.763 35 E HN 0.406 nan 8.360 nan 0.000 0.491 36 N N 0.556 119.306 118.700 0.084 0.000 2.216 36 N HA -0.112 4.628 4.740 0.000 0.000 0.183 36 N C 1.716 177.322 175.510 0.160 0.000 1.017 36 N CA 0.643 53.806 53.050 0.189 0.000 0.861 36 N CB -0.044 38.628 38.487 0.308 0.000 0.986 36 N HN 0.141 nan 8.380 nan 0.000 0.428 37 L N 2.318 123.591 121.223 0.083 0.000 2.072 37 L HA -0.092 4.248 4.340 0.000 0.000 0.205 37 L C 2.470 179.352 176.870 0.021 0.000 1.079 37 L CA 1.885 56.759 54.840 0.056 0.000 0.752 37 L CB -1.137 40.938 42.059 0.026 0.000 0.906 37 L HN 0.084 nan 8.230 nan 0.000 0.436 38 K N -0.492 119.901 120.400 -0.012 0.000 2.057 38 K HA -0.150 4.171 4.320 0.000 0.000 0.207 38 K C 2.043 178.594 176.600 -0.082 0.000 1.049 38 K CA 1.930 58.194 56.287 -0.039 0.000 0.931 38 K CB -1.370 31.105 32.500 -0.042 0.000 0.714 38 K HN 0.418 nan 8.250 nan 0.000 0.440 39 L N -1.276 119.848 121.223 -0.166 0.000 2.095 39 L HA 0.263 4.603 4.340 0.000 0.000 0.204 39 L C 1.942 178.605 176.870 -0.346 0.000 1.080 39 L CA 1.682 56.316 54.840 -0.344 0.000 0.759 39 L CB -0.121 41.559 42.059 -0.633 0.000 0.914 39 L HN 0.317 nan 8.230 nan 0.000 0.439 40 F N -0.317 119.642 119.950 0.016 0.000 2.746 40 F HA 0.458 4.985 4.527 0.000 0.000 0.297 40 F C 1.880 177.672 175.800 -0.013 0.000 1.113 40 F CA 0.167 58.173 58.000 0.011 0.000 1.367 40 F CB -0.842 38.172 39.000 0.024 0.000 1.111 40 F HN 0.218 nan 8.300 nan 0.000 0.590 41 G N 1.981 110.856 108.800 0.125 0.000 2.651 41 G HA2 -0.451 3.510 3.960 0.000 0.000 0.315 41 G HA3 -0.451 3.510 3.960 0.000 0.000 0.315 41 G C 1.577 176.498 174.900 0.034 0.000 1.258 41 G CA 0.837 45.970 45.100 0.055 0.000 1.002 41 G HN 0.334 nan 8.290 nan 0.000 0.551 42 K N 0.389 120.783 120.400 -0.011 0.000 2.211 42 K HA -0.020 4.301 4.320 0.000 0.000 0.203 42 K C 2.346 178.871 176.600 -0.126 0.000 1.050 42 K CA 2.254 58.503 56.287 -0.062 0.000 0.945 42 K CB -0.990 31.460 32.500 -0.082 0.000 0.732 42 K HN 0.546 nan 8.250 nan 0.000 0.451 43 C N 2.090 121.319 119.300 -0.120 0.000 2.430 43 C HA 0.008 4.468 4.460 0.000 0.000 0.288 43 C C 2.135 177.092 174.990 -0.054 0.000 1.448 43 C CA 0.643 59.557 59.018 -0.173 0.000 1.784 43 C CB -1.770 25.948 27.740 -0.037 0.000 1.776 43 C HN 0.615 nan 8.230 nan 0.000 0.547 44 N N 1.600 120.303 118.700 0.005 0.000 2.336 44 N HA -0.037 4.704 4.740 0.000 0.000 0.189 44 N C 0.143 175.632 175.510 -0.035 0.000 1.113 44 N CA -0.067 52.984 53.050 0.003 0.000 0.858 44 N CB -0.279 38.270 38.487 0.104 0.000 0.970 44 N HN 0.499 nan 8.380 nan 0.000 0.471 45 N N 1.890 120.573 118.700 -0.028 0.000 2.301 45 N HA -0.055 4.685 4.740 0.000 0.000 0.267 45 N C -1.695 173.788 175.510 -0.043 0.000 1.304 45 N CA -0.870 52.163 53.050 -0.028 0.000 0.851 45 N CB 1.052 39.531 38.487 -0.013 0.000 1.070 45 N HN 0.072 nan 8.380 nan 0.000 0.483 46 P HA -0.142 nan 4.420 nan 0.000 0.216 46 P C 0.128 177.387 177.300 -0.068 0.000 1.150 46 P CA 1.281 64.328 63.100 -0.087 0.000 0.843 46 P CB 0.196 31.850 31.700 -0.078 0.000 0.787 47 N N -1.036 117.639 118.700 -0.041 0.000 2.322 47 N HA 0.157 4.897 4.740 0.000 0.000 0.194 47 N C 1.004 176.498 175.510 -0.026 0.000 1.126 47 N CA 0.960 53.991 53.050 -0.031 0.000 0.845 47 N CB 0.203 38.677 38.487 -0.021 0.000 0.976 47 N HN 0.118 nan 8.380 nan 0.000 0.475 48 G N 0.824 109.611 108.800 -0.022 0.000 2.757 48 G HA2 -0.161 3.799 3.960 0.000 0.000 0.638 48 G HA3 -0.161 3.799 3.960 0.000 0.000 0.638 48 G C -0.833 174.092 174.900 0.042 0.000 1.344 48 G CA -0.251 44.834 45.100 -0.025 0.000 0.855 48 G HN 0.519 nan 8.290 nan 0.000 0.537 49 H N -1.375 117.644 119.070 -0.085 0.000 2.928 49 H HA 0.856 5.412 4.556 0.000 0.000 0.285 49 H C 0.185 175.435 175.328 -0.129 0.000 1.438 49 H CA -0.155 55.826 56.048 -0.112 0.000 1.176 49 H CB 1.383 31.064 29.762 -0.134 0.000 1.864 49 H HN 2.106 nan 8.280 nan 0.000 0.567 50 G N -0.685 107.921 108.800 -0.323 0.000 2.682 50 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 50 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 50 G C -1.928 172.534 174.900 -0.729 0.000 1.425 50 G CA -0.644 44.188 45.100 -0.448 0.000 0.807 50 G HN 0.758 nan 8.290 nan 0.000 0.482 51 H N -0.163 118.785 119.070 -0.203 0.000 3.046 51 H HA 0.314 4.870 4.556 0.000 0.000 0.363 51 H C -0.838 174.272 175.328 -0.363 0.000 1.203 51 H CA -0.837 54.975 56.048 -0.393 0.000 1.169 51 H CB 2.053 31.253 29.762 -0.937 0.000 1.851 51 H HN 0.359 nan 8.280 nan 0.000 0.546 52 N N 2.421 121.011 118.700 -0.184 0.000 2.555 52 N HA 0.076 4.816 4.740 0.000 0.000 0.244 52 N C -0.539 174.788 175.510 -0.304 0.000 1.114 52 N CA -0.019 52.914 53.050 -0.195 0.000 0.963 52 N CB -0.024 38.391 38.487 -0.120 0.000 1.276 52 N HN 0.326 nan 8.380 nan 0.000 0.510 53 Y N 1.033 121.031 120.300 -0.503 0.000 2.411 53 Y HA 0.081 4.631 4.550 0.000 0.000 0.333 53 Y C 1.164 176.830 175.900 -0.391 0.000 1.186 53 Y CA 0.308 58.054 58.100 -0.589 0.000 1.381 53 Y CB 0.948 38.652 38.460 -1.259 0.000 1.273 53 Y HN 0.051 nan 8.280 nan 0.000 0.546 54 K N 2.269 122.667 120.400 -0.003 0.000 2.221 54 K HA 0.671 4.991 4.320 0.000 0.000 0.258 54 K C -1.500 175.239 176.600 0.231 0.000 0.944 54 K CA -0.876 55.443 56.287 0.054 0.000 0.823 54 K CB 2.127 34.566 32.500 -0.102 0.000 1.113 54 K HN 0.308 nan 8.250 nan 0.000 0.431 55 V N 2.748 122.803 119.914 0.235 0.000 2.487 55 V HA 0.323 4.443 4.120 0.000 0.000 0.298 55 V C -0.539 175.687 176.094 0.220 0.000 1.028 55 V CA -1.012 61.452 62.300 0.273 0.000 0.860 55 V CB 1.831 33.834 31.823 0.300 0.000 0.991 55 V HN 0.446 nan 8.190 nan 0.000 0.427 56 V N 5.371 125.423 119.914 0.230 0.000 2.384 56 V HA 0.471 4.591 4.120 0.000 0.000 0.287 56 V C -0.163 176.026 176.094 0.158 0.000 1.020 56 V CA -0.554 61.857 62.300 0.185 0.000 0.850 56 V CB 1.805 33.755 31.823 0.210 0.000 0.987 56 V HN 0.624 nan 8.190 nan 0.000 0.436 57 V N 4.249 124.240 119.914 0.127 0.000 2.398 57 V HA 0.521 4.641 4.120 0.000 0.000 0.286 57 V C 0.229 176.379 176.094 0.093 0.000 1.026 57 V CA -0.195 62.166 62.300 0.101 0.000 0.868 57 V CB 2.026 33.891 31.823 0.070 0.000 0.982 57 V HN 0.941 nan 8.190 nan 0.000 0.443 58 T N 4.615 119.229 114.554 0.101 0.000 2.812 58 T HA 0.618 4.968 4.350 0.000 0.000 0.282 58 T C -0.281 174.474 174.700 0.092 0.000 0.990 58 T CA -0.440 61.734 62.100 0.124 0.000 0.960 58 T CB 1.609 70.606 68.868 0.215 0.000 0.948 58 T HN 0.663 nan 8.240 nan 0.000 0.438 59 V N 1.139 121.093 119.914 0.066 0.000 2.994 59 V HA 0.838 4.958 4.120 0.000 0.000 0.318 59 V C -0.544 175.602 176.094 0.087 0.000 1.085 59 V CA -1.017 61.301 62.300 0.031 0.000 0.998 59 V CB 1.624 33.460 31.823 0.023 0.000 1.063 59 V HN 1.121 nan 8.190 nan 0.000 0.447 60 H N -0.098 118.980 119.070 0.012 0.000 2.985 60 H HA 0.972 5.528 4.556 0.000 0.000 0.360 60 H C -0.250 175.056 175.328 -0.038 0.000 1.221 60 H CA -0.678 55.339 56.048 -0.053 0.000 1.121 60 H CB 2.287 31.945 29.762 -0.173 0.000 1.854 60 H HN 1.389 nan 8.280 nan 0.000 0.551 61 G N 0.385 109.196 108.800 0.019 0.000 2.343 61 G HA2 0.059 4.019 3.960 0.000 0.000 0.289 61 G HA3 0.059 4.019 3.960 0.000 0.000 0.289 61 G C -1.580 173.284 174.900 -0.060 0.000 1.295 61 G CA -1.057 44.009 45.100 -0.057 0.000 0.869 61 G HN 0.685 nan 8.290 nan 0.000 0.522 62 E N -0.227 119.943 120.200 -0.050 0.000 2.360 62 E HA 0.285 4.635 4.350 0.000 0.000 0.269 62 E C 0.229 176.817 176.600 -0.020 0.000 1.022 62 E CA -0.145 56.231 56.400 -0.040 0.000 0.887 62 E CB 1.202 30.882 29.700 -0.033 0.000 0.990 62 E HN 0.315 nan 8.360 nan 0.000 0.426 63 I N 2.783 123.341 120.570 -0.019 0.000 2.533 63 I HA -0.074 4.096 4.170 0.000 0.000 0.284 63 I C 0.528 176.641 176.117 -0.008 0.000 1.109 63 I CA 0.120 61.415 61.300 -0.009 0.000 1.412 63 I CB 0.259 38.254 38.000 -0.009 0.000 1.396 63 I HN 0.483 nan 8.210 nan 0.000 0.543 64 D N 9.263 129.662 120.400 -0.003 0.000 2.383 64 D HA 0.086 4.726 4.640 0.000 0.000 0.252 64 D C -1.376 174.922 176.300 -0.003 0.000 1.166 64 D CA -1.296 52.703 54.000 -0.002 0.000 0.879 64 D CB 1.031 41.831 40.800 0.001 0.000 1.164 64 D HN 0.293 nan 8.370 nan 0.000 0.462 65 P HA -0.033 nan 4.420 nan 0.000 0.233 65 P C 0.355 177.653 177.300 -0.003 0.000 1.167 65 P CA 0.444 63.541 63.100 -0.004 0.000 0.770 65 P CB 0.389 32.085 31.700 -0.005 0.000 0.837 66 A N 0.377 123.196 122.820 -0.002 0.000 1.942 66 A HA 0.035 4.355 4.320 0.000 0.000 0.209 66 A C 2.042 179.626 177.584 -0.001 0.000 1.214 66 A CA 1.628 53.664 52.037 -0.001 0.000 0.686 66 A CB -1.096 17.903 19.000 -0.001 0.000 0.871 66 A HN 0.298 nan 8.150 nan 0.000 0.460 67 T N -4.866 109.688 114.554 0.000 0.000 3.040 67 T HA 0.413 4.763 4.350 0.000 0.000 0.250 67 T C 1.390 176.091 174.700 0.002 0.000 1.058 67 T CA 1.125 63.226 62.100 0.001 0.000 0.988 67 T CB 0.353 69.222 68.868 0.002 0.000 0.993 67 T HN 1.635 nan 8.240 nan 0.000 0.519 68 G N 1.754 110.555 108.800 0.001 0.000 2.168 68 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 68 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 68 G C -0.020 174.882 174.900 0.004 0.000 0.977 68 G CA 0.619 45.721 45.100 0.002 0.000 0.659 68 G HN 0.600 nan 8.290 nan 0.000 0.533 69 M N -0.758 118.845 119.600 0.006 0.000 2.598 69 M HA 0.512 4.992 4.480 0.000 0.000 0.317 69 M C 1.354 177.661 176.300 0.012 0.000 1.179 69 M CA -0.933 54.373 55.300 0.010 0.000 0.936 69 M CB 2.099 34.706 32.600 0.012 0.000 1.713 69 M HN -0.146 nan 8.290 nan 0.000 0.460 70 V N 0.862 120.786 119.914 0.017 0.000 2.725 70 V HA 0.139 4.259 4.120 0.000 0.000 0.247 70 V C 0.390 176.503 176.094 0.031 0.000 1.058 70 V CA 1.040 63.353 62.300 0.022 0.000 1.080 70 V CB 0.165 32.005 31.823 0.028 0.000 0.713 70 V HN 0.885 nan 8.190 nan 0.000 0.465 71 M N -0.615 119.007 119.600 0.036 0.000 2.414 71 M HA 0.454 4.934 4.480 0.000 0.000 0.287 71 M C -0.411 175.914 176.300 0.041 0.000 1.181 71 M CA -0.051 55.278 55.300 0.048 0.000 0.933 71 M CB 1.286 33.926 32.600 0.068 0.000 1.732 71 M HN 0.106 nan 8.290 nan 0.000 0.486 72 N N 2.061 120.783 118.700 0.036 0.000 2.394 72 N HA 0.377 5.117 4.740 0.000 0.000 0.277 72 N C 0.727 176.242 175.510 0.008 0.000 1.346 72 N CA 0.671 53.729 53.050 0.014 0.000 0.910 72 N CB -0.119 38.367 38.487 -0.001 0.000 1.201 72 N HN 1.121 nan 8.380 nan 0.000 0.488 73 L N -0.074 121.153 121.223 0.006 0.000 2.610 73 L HA 0.533 4.873 4.340 0.000 0.000 0.232 73 L C 2.600 179.461 176.870 -0.016 0.000 1.149 73 L CA 1.897 56.741 54.840 0.007 0.000 0.872 73 L CB -1.388 40.679 42.059 0.014 0.000 0.992 73 L HN 1.083 nan 8.230 nan 0.000 0.447 74 A N -0.342 122.457 122.820 -0.035 0.000 2.021 74 A HA 0.164 4.484 4.320 0.000 0.000 0.216 74 A C 2.141 179.651 177.584 -0.123 0.000 1.163 74 A CA 1.518 53.518 52.037 -0.062 0.000 0.676 74 A CB -0.804 18.163 19.000 -0.055 0.000 0.818 74 A HN 0.736 nan 8.150 nan 0.000 0.453 75 D N -0.291 120.022 120.400 -0.145 0.000 2.194 75 D HA 0.088 4.728 4.640 0.000 0.000 0.204 75 D C 1.877 177.943 176.300 -0.390 0.000 0.964 75 D CA 1.304 55.105 54.000 -0.332 0.000 0.846 75 D CB -0.349 40.316 40.800 -0.225 0.000 0.962 75 D HN 0.285 nan 8.370 nan 0.000 0.490 76 L N 0.521 121.713 121.223 -0.051 0.000 2.093 76 L HA 0.005 4.345 4.340 0.000 0.000 0.208 76 L C 2.545 179.435 176.870 0.032 0.000 1.085 76 L CA 2.397 57.303 54.840 0.111 0.000 0.755 76 L CB -0.630 41.494 42.059 0.108 0.000 0.904 76 L HN 0.209 nan 8.230 nan 0.000 0.435 77 K N -0.370 120.013 120.400 -0.028 0.000 2.044 77 K HA -0.191 4.130 4.320 0.000 0.000 0.210 77 K C 2.407 178.977 176.600 -0.050 0.000 1.049 77 K CA 1.854 58.126 56.287 -0.025 0.000 0.927 77 K CB -0.472 32.008 32.500 -0.033 0.000 0.713 77 K HN 0.541 nan 8.250 nan 0.000 0.443 78 K N -0.905 119.409 120.400 -0.144 0.000 2.057 78 K HA -0.017 4.303 4.320 0.000 0.000 0.206 78 K C 2.307 178.853 176.600 -0.091 0.000 1.050 78 K CA 1.698 57.888 56.287 -0.162 0.000 0.935 78 K CB -0.837 31.498 32.500 -0.275 0.000 0.715 78 K HN 0.649 nan 8.250 nan 0.000 0.439 79 Y N 0.642 120.924 120.300 -0.029 0.000 2.181 79 Y HA -0.008 4.542 4.550 0.000 0.000 0.288 79 Y C 2.336 178.208 175.900 -0.047 0.000 1.146 79 Y CA 1.117 59.190 58.100 -0.046 0.000 1.164 79 Y CB -0.652 37.775 38.460 -0.056 0.000 0.982 79 Y HN 0.060 nan 8.280 nan 0.000 0.515 80 M N -0.699 118.973 119.600 0.120 0.000 2.175 80 M HA -0.169 4.311 4.480 0.000 0.000 0.264 80 M C 2.124 178.445 176.300 0.036 0.000 1.063 80 M CA 1.706 57.045 55.300 0.065 0.000 1.119 80 M CB -0.227 32.414 32.600 0.068 0.000 1.377 80 M HN 0.119 nan 8.290 nan 0.000 0.415 81 E N 0.779 120.995 120.200 0.027 0.000 2.077 81 E HA -0.194 4.156 4.350 0.000 0.000 0.193 81 E C 1.939 178.543 176.600 0.006 0.000 0.989 81 E CA 1.924 58.333 56.400 0.014 0.000 0.800 81 E CB -0.032 29.670 29.700 0.003 0.000 0.746 81 E HN 0.338 nan 8.360 nan 0.000 0.452 82 E N -0.991 119.217 120.200 0.013 0.000 2.107 82 E HA 0.026 4.376 4.350 0.000 0.000 0.191 82 E C 1.858 178.449 176.600 -0.015 0.000 0.982 82 E CA 1.083 57.488 56.400 0.007 0.000 0.809 82 E CB -0.351 29.365 29.700 0.027 0.000 0.756 82 E HN 0.491 nan 8.360 nan 0.000 0.459 83 A N -0.902 121.905 122.820 -0.022 0.000 2.081 83 A HA 0.331 4.651 4.320 0.000 0.000 0.214 83 A C 1.988 179.520 177.584 -0.087 0.000 1.158 83 A CA 0.950 52.939 52.037 -0.079 0.000 0.724 83 A CB -0.069 18.872 19.000 -0.098 0.000 0.826 83 A HN 0.505 nan 8.150 nan 0.000 0.463 84 I N -2.461 118.069 120.570 -0.066 0.000 3.669 84 I HA 0.046 4.216 4.170 0.000 0.000 0.255 84 I C 2.139 178.147 176.117 -0.182 0.000 1.144 84 I CA 0.084 61.308 61.300 -0.125 0.000 1.447 84 I CB -0.222 37.740 38.000 -0.063 0.000 1.622 84 I HN 0.037 nan 8.210 nan 0.000 0.435 85 M N 0.845 120.398 119.600 -0.077 0.000 2.067 85 M HA -0.172 4.308 4.480 0.000 0.000 0.260 85 M C 2.290 178.569 176.300 -0.036 0.000 1.069 85 M CA 1.973 57.249 55.300 -0.040 0.000 1.117 85 M CB -1.280 31.339 32.600 0.031 0.000 1.334 85 M HN 0.254 nan 8.290 nan 0.000 0.407 86 Q N -0.199 119.590 119.800 -0.018 0.000 2.061 86 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 86 Q C -0.488 175.508 176.000 -0.008 0.000 0.984 86 Q CA 1.841 57.642 55.803 -0.004 0.000 0.846 86 Q CB -1.115 27.623 28.738 0.001 0.000 0.902 86 Q HN 0.439 nan 8.270 nan 0.000 0.421 87 P HA -0.049 nan 4.420 nan 0.000 0.226 87 P C 0.891 178.162 177.300 -0.049 0.000 1.161 87 P CA 1.116 64.220 63.100 0.007 0.000 0.804 87 P CB 0.229 31.982 31.700 0.087 0.000 0.829 88 L N -1.338 119.782 121.223 -0.171 0.000 2.609 88 L HA 0.258 4.598 4.340 0.000 0.000 0.230 88 L C 0.797 177.558 176.870 -0.182 0.000 1.064 88 L CA -0.132 54.511 54.840 -0.328 0.000 0.873 88 L CB -0.294 41.244 42.059 -0.868 0.000 1.139 88 L HN -0.119 nan 8.230 nan 0.000 0.490 89 D N -0.142 120.214 120.400 -0.073 0.000 2.351 89 D HA 0.083 4.723 4.640 0.000 0.000 0.251 89 D C 0.022 176.454 176.300 0.221 0.000 1.137 89 D CA 0.121 54.214 54.000 0.155 0.000 0.879 89 D CB 0.249 41.177 40.800 0.214 0.000 1.181 89 D HN 0.144 nan 8.370 nan 0.000 0.448 90 H N 1.207 120.360 119.070 0.138 0.000 2.770 90 H HA -0.148 4.408 4.556 0.000 0.000 0.309 90 H C -0.577 174.789 175.328 0.063 0.000 1.206 90 H CA 0.952 57.054 56.048 0.090 0.000 1.147 90 H CB -0.670 29.131 29.762 0.064 0.000 1.422 90 H HN 0.234 nan 8.280 nan 0.000 0.420 91 K N 0.537 120.998 120.400 0.102 0.000 2.400 91 K HA 0.397 4.717 4.320 0.000 0.000 0.246 91 K C 0.093 176.718 176.600 0.042 0.000 0.995 91 K CA -1.075 55.251 56.287 0.066 0.000 0.840 91 K CB 1.574 34.096 32.500 0.037 0.000 1.293 91 K HN 0.128 nan 8.250 nan 0.000 0.445 92 N N 2.468 121.186 118.700 0.030 0.000 2.426 92 N HA 0.146 4.886 4.740 0.000 0.000 0.257 92 N C 0.928 176.441 175.510 0.004 0.000 1.002 92 N CA -0.056 53.003 53.050 0.015 0.000 0.942 92 N CB 0.617 39.114 38.487 0.018 0.000 1.112 92 N HN 0.507 nan 8.380 nan 0.000 0.499 93 L N 2.094 123.296 121.223 -0.036 0.000 2.046 93 L HA -0.152 4.188 4.340 0.000 0.000 0.208 93 L C 1.277 178.145 176.870 -0.003 0.000 1.077 93 L CA 1.159 55.933 54.840 -0.109 0.000 0.747 93 L CB -0.148 41.685 42.059 -0.378 0.000 0.896 93 L HN 0.521 nan 8.230 nan 0.000 0.432 94 D N -0.453 119.953 120.400 0.010 0.000 2.277 94 D HA -0.097 4.543 4.640 0.000 0.000 0.208 94 D C 2.111 178.459 176.300 0.080 0.000 0.962 94 D CA 1.193 55.236 54.000 0.073 0.000 0.865 94 D CB 0.194 41.029 40.800 0.058 0.000 0.939 94 D HN 0.472 nan 8.370 nan 0.000 0.510 95 M N -0.190 119.444 119.600 0.056 0.000 2.571 95 M HA 0.052 4.533 4.480 0.000 0.000 0.259 95 M C 0.726 177.056 176.300 0.050 0.000 1.205 95 M CA 0.424 55.754 55.300 0.050 0.000 1.138 95 M CB 0.721 33.343 32.600 0.037 0.000 1.329 95 M HN -0.249 nan 8.290 nan 0.000 0.503 96 D N 0.214 120.645 120.400 0.051 0.000 2.423 96 D HA 0.143 4.783 4.640 0.000 0.000 0.208 96 D C 0.139 176.473 176.300 0.057 0.000 1.068 96 D CA 0.592 54.620 54.000 0.047 0.000 0.860 96 D CB 1.269 42.092 40.800 0.039 0.000 0.992 96 D HN 0.080 nan 8.370 nan 0.000 0.504 97 V N 2.828 122.793 119.914 0.084 0.000 2.311 97 V HA 0.158 4.278 4.120 0.000 0.000 0.275 97 V C -1.579 174.583 176.094 0.113 0.000 1.022 97 V CA -1.298 61.063 62.300 0.102 0.000 0.830 97 V CB 1.856 33.761 31.823 0.138 0.000 1.012 97 V HN -0.178 nan 8.190 nan 0.000 0.452 98 P HA -0.214 nan 4.420 nan 0.000 0.216 98 P C 1.519 178.840 177.300 0.035 0.000 1.150 98 P CA 1.351 64.487 63.100 0.060 0.000 0.843 98 P CB 0.100 31.836 31.700 0.059 0.000 0.787 99 Y N -0.655 119.563 120.300 -0.136 0.000 2.193 99 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 99 Y C 1.479 177.121 175.900 -0.429 0.000 1.166 99 Y CA 1.519 59.440 58.100 -0.297 0.000 1.181 99 Y CB -0.730 37.473 38.460 -0.428 0.000 0.976 99 Y HN -0.154 nan 8.280 nan 0.000 0.520 100 F N -0.474 119.461 119.950 -0.025 0.000 2.731 100 F HA 0.235 4.763 4.527 0.000 0.000 0.304 100 F C 2.054 177.801 175.800 -0.089 0.000 1.133 100 F CA 0.296 58.240 58.000 -0.094 0.000 1.380 100 F CB -0.761 38.213 39.000 -0.044 0.000 1.079 100 F HN 0.129 nan 8.300 nan 0.000 0.550 101 A N 0.577 123.404 122.820 0.013 0.000 1.933 101 A HA -0.197 4.123 4.320 0.000 0.000 0.218 101 A C 1.244 178.798 177.584 -0.050 0.000 1.175 101 A CA 2.136 54.172 52.037 -0.001 0.000 0.628 101 A CB -0.548 18.442 19.000 -0.016 0.000 0.814 101 A HN 0.404 nan 8.150 nan 0.000 0.444 102 D N -2.125 118.203 120.400 -0.120 0.000 2.650 102 D HA 0.389 5.029 4.640 0.000 0.000 0.265 102 D C -0.514 175.683 176.300 -0.172 0.000 1.339 102 D CA -0.249 53.667 54.000 -0.139 0.000 0.816 102 D CB 0.007 40.728 40.800 -0.131 0.000 1.091 102 D HN 0.063 nan 8.370 nan 0.000 0.483 103 V N 0.617 120.436 119.914 -0.158 0.000 2.638 103 V HA 0.335 4.455 4.120 0.000 0.000 0.306 103 V C 0.230 176.388 176.094 0.107 0.000 1.052 103 V CA -1.175 61.059 62.300 -0.110 0.000 0.885 103 V CB 2.325 33.927 31.823 -0.368 0.000 0.999 103 V HN 0.005 nan 8.190 nan 0.000 0.424 104 V N 3.831 123.797 119.914 0.086 0.000 2.529 104 V HA 0.071 4.191 4.120 0.000 0.000 0.292 104 V C 1.211 177.405 176.094 0.166 0.000 1.028 104 V CA 0.377 62.729 62.300 0.086 0.000 1.074 104 V CB 1.346 33.216 31.823 0.078 0.000 0.958 104 V HN 1.088 nan 8.190 nan 0.000 0.481 105 S N 2.182 117.925 115.700 0.072 0.000 3.122 105 S HA 0.090 4.560 4.470 0.000 0.000 0.249 105 S C 0.664 175.312 174.600 0.080 0.000 1.334 105 S CA -0.258 57.895 58.200 -0.079 0.000 1.251 105 S CB -0.997 62.022 63.200 -0.302 0.000 1.034 105 S HN 0.965 nan 8.310 nan 0.000 0.478 106 T N -1.341 113.285 114.554 0.121 0.000 2.802 106 T HA 0.136 4.486 4.350 0.000 0.000 0.305 106 T C 1.384 176.165 174.700 0.136 0.000 1.053 106 T CA -0.044 62.149 62.100 0.155 0.000 1.058 106 T CB 0.287 69.249 68.868 0.157 0.000 0.988 106 T HN 0.275 nan 8.240 nan 0.000 0.539 107 T N 1.227 115.866 114.554 0.141 0.000 2.788 107 T HA -0.092 4.258 4.350 0.000 0.000 0.268 107 T C 1.809 176.572 174.700 0.105 0.000 1.044 107 T CA 1.672 63.848 62.100 0.126 0.000 1.139 107 T CB -0.402 68.531 68.868 0.108 0.000 0.867 107 T HN 0.754 nan 8.240 nan 0.000 0.454 108 E N 1.525 121.779 120.200 0.089 0.000 2.049 108 E HA -0.132 4.218 4.350 0.000 0.000 0.198 108 E C 2.272 178.903 176.600 0.050 0.000 1.007 108 E CA 1.182 57.615 56.400 0.054 0.000 0.809 108 E CB -0.219 29.509 29.700 0.047 0.000 0.749 108 E HN 0.316 nan 8.360 nan 0.000 0.450 109 N N -0.184 118.593 118.700 0.128 0.000 2.309 109 N HA -0.083 4.657 4.740 0.000 0.000 0.182 109 N C 1.705 177.430 175.510 0.358 0.000 1.018 109 N CA 0.596 53.785 53.050 0.231 0.000 0.876 109 N CB -0.098 38.591 38.487 0.337 0.000 0.972 109 N HN 0.019 nan 8.380 nan 0.000 0.434 110 V N 1.378 121.459 119.914 0.278 0.000 2.343 110 V HA -0.179 3.941 4.120 0.000 0.000 0.247 110 V C 2.390 178.629 176.094 0.240 0.000 1.051 110 V CA 1.774 64.236 62.300 0.269 0.000 1.036 110 V CB -0.910 30.934 31.823 0.034 0.000 0.654 110 V HN 0.273 nan 8.190 nan 0.000 0.451 111 A N -0.236 122.675 122.820 0.152 0.000 1.902 111 A HA -0.155 4.165 4.320 0.000 0.000 0.217 111 A C 2.384 180.018 177.584 0.084 0.000 1.181 111 A CA 2.073 54.193 52.037 0.139 0.000 0.623 111 A CB -0.657 18.409 19.000 0.111 0.000 0.818 111 A HN 0.339 nan 8.150 nan 0.000 0.443 112 V N -1.323 118.521 119.914 -0.116 0.000 2.358 112 V HA -0.277 3.843 4.120 0.000 0.000 0.246 112 V C 2.355 178.444 176.094 -0.009 0.000 1.047 112 V CA 2.053 64.170 62.300 -0.305 0.000 1.035 112 V CB -1.084 30.473 31.823 -0.443 0.000 0.658 112 V HN 0.731 nan 8.190 nan 0.000 0.452 113 Y N 0.710 120.951 120.300 -0.099 0.000 2.128 113 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 113 Y C 2.252 178.063 175.900 -0.147 0.000 1.154 113 Y CA 1.900 59.820 58.100 -0.301 0.000 1.149 113 Y CB -0.264 37.989 38.460 -0.346 0.000 0.976 113 Y HN 0.183 nan 8.280 nan 0.000 0.505 114 I N -0.669 119.907 120.570 0.010 0.000 2.179 114 I HA -0.344 3.827 4.170 0.000 0.000 0.242 114 I C 2.526 178.620 176.117 -0.038 0.000 1.088 114 I CA 1.534 62.801 61.300 -0.056 0.000 1.357 114 I CB -0.742 37.326 38.000 0.113 0.000 1.051 114 I HN 0.530 nan 8.210 nan 0.000 0.409 115 W N 2.659 123.924 121.300 -0.059 0.000 2.317 115 W HA -0.277 4.383 4.660 0.000 0.000 0.318 115 W C 2.029 178.494 176.519 -0.090 0.000 1.227 115 W CA 2.083 59.428 57.345 -0.000 0.000 1.269 115 W CB -0.496 29.097 29.460 0.221 0.000 1.155 115 W HN 0.227 nan 8.180 nan 0.000 0.484 116 D N 0.096 120.582 120.400 0.142 0.000 2.144 116 D HA -0.194 4.446 4.640 0.000 0.000 0.199 116 D C 1.706 177.867 176.300 -0.230 0.000 0.984 116 D CA 1.425 55.414 54.000 -0.019 0.000 0.834 116 D CB -0.805 39.948 40.800 -0.077 0.000 0.955 116 D HN 0.134 nan 8.370 nan 0.000 0.465 117 N N 0.119 118.589 118.700 -0.383 0.000 2.120 117 N HA -0.068 4.672 4.740 0.000 0.000 0.188 117 N C 1.917 177.260 175.510 -0.278 0.000 1.024 117 N CA 0.488 53.306 53.050 -0.386 0.000 0.852 117 N CB -0.281 37.889 38.487 -0.529 0.000 1.003 117 N HN 0.230 nan 8.380 nan 0.000 0.424 118 L N 0.524 121.573 121.223 -0.289 0.000 2.179 118 L HA -0.033 4.307 4.340 0.000 0.000 0.208 118 L C 2.017 178.668 176.870 -0.366 0.000 1.096 118 L CA 0.674 55.331 54.840 -0.306 0.000 0.779 118 L CB -0.273 41.596 42.059 -0.315 0.000 0.922 118 L HN 0.097 nan 8.230 nan 0.000 0.443 119 Q N 0.486 120.048 119.800 -0.397 0.000 2.364 119 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 119 Q C 1.875 177.741 176.000 -0.222 0.000 0.977 119 Q CA 1.048 56.650 55.803 -0.335 0.000 0.885 119 Q CB -0.092 28.476 28.738 -0.283 0.000 0.941 119 Q HN 0.520 nan 8.270 nan 0.000 0.464 120 K N 0.157 120.435 120.400 -0.202 0.000 2.366 120 K HA -0.049 4.271 4.320 0.000 0.000 0.198 120 K C 1.880 178.387 176.600 -0.155 0.000 1.044 120 K CA 1.112 57.309 56.287 -0.150 0.000 0.973 120 K CB 0.403 32.825 32.500 -0.130 0.000 0.767 120 K HN 0.149 nan 8.250 nan 0.000 0.475 121 V N -2.865 116.912 119.914 -0.228 0.000 3.497 121 V HA 0.237 4.357 4.120 0.000 0.000 0.272 121 V C 0.467 176.263 176.094 -0.498 0.000 1.474 121 V CA -0.437 61.703 62.300 -0.266 0.000 1.025 121 V CB -0.111 31.605 31.823 -0.178 0.000 0.820 121 V HN -0.042 nan 8.190 nan 0.000 0.437 122 L N 2.548 123.457 121.223 -0.524 0.000 2.397 122 L HA 0.443 4.783 4.340 0.000 0.000 0.271 122 L C -1.875 174.813 176.870 -0.304 0.000 1.148 122 L CA -1.572 52.944 54.840 -0.541 0.000 0.825 122 L CB 0.522 42.310 42.059 -0.452 0.000 1.117 122 L HN 0.113 nan 8.230 nan 0.000 0.456 123 P HA -0.011 nan 4.420 nan 0.000 0.270 123 P C -0.510 176.725 177.300 -0.108 0.000 1.221 123 P CA -0.371 62.659 63.100 -0.116 0.000 0.788 123 P CB 0.332 31.994 31.700 -0.063 0.000 0.904 124 V N 0.914 120.789 119.914 -0.066 0.000 2.843 124 V HA 0.313 4.433 4.120 0.000 0.000 0.305 124 V C 1.663 177.747 176.094 -0.018 0.000 1.065 124 V CA 1.518 63.790 62.300 -0.047 0.000 1.116 124 V CB -0.125 31.685 31.823 -0.021 0.000 0.968 124 V HN 1.028 nan 8.190 nan 0.000 0.487 125 G N 3.139 111.941 108.800 0.002 0.000 2.184 125 G HA2 -0.231 3.730 3.960 0.000 0.000 0.264 125 G HA3 -0.231 3.730 3.960 0.000 0.000 0.264 125 G C 0.526 175.505 174.900 0.132 0.000 0.975 125 G CA 0.443 45.590 45.100 0.078 0.000 0.642 125 G HN 0.626 nan 8.290 nan 0.000 0.536 126 V N -0.072 119.854 119.914 0.020 0.000 2.492 126 V HA 0.318 4.438 4.120 0.000 0.000 0.241 126 V C 1.525 177.563 176.094 -0.094 0.000 1.041 126 V CA 1.014 63.334 62.300 0.033 0.000 1.057 126 V CB -0.082 31.721 31.823 -0.034 0.000 0.711 126 V HN 0.440 nan 8.190 nan 0.000 0.468 127 L N -0.146 120.935 121.223 -0.236 0.000 2.513 127 L HA -0.001 4.339 4.340 0.000 0.000 0.272 127 L C 0.576 177.274 176.870 -0.286 0.000 1.187 127 L CA 0.821 55.437 54.840 -0.373 0.000 0.895 127 L CB 0.156 41.749 42.059 -0.777 0.000 1.147 127 L HN 0.367 nan 8.230 nan 0.000 0.483 128 Y N 5.170 125.267 120.300 -0.338 0.000 2.539 128 Y HA 0.347 4.897 4.550 0.000 0.000 0.284 128 Y C 0.516 176.480 175.900 0.107 0.000 1.134 128 Y CA 0.370 58.310 58.100 -0.268 0.000 1.251 128 Y CB 0.401 38.608 38.460 -0.423 0.000 1.260 128 Y HN 0.635 nan 8.280 nan 0.000 0.528 129 K N 0.536 120.972 120.400 0.059 0.000 2.557 129 K HA 0.534 4.854 4.320 0.000 0.000 0.261 129 K C -2.332 174.383 176.600 0.192 0.000 0.932 129 K CA -0.667 55.656 56.287 0.060 0.000 0.829 129 K CB 2.171 34.601 32.500 -0.117 0.000 1.358 129 K HN -0.192 nan 8.250 nan 0.000 0.430 130 V N 3.702 123.776 119.914 0.267 0.000 2.444 130 V HA 0.430 4.550 4.120 0.000 0.000 0.294 130 V C -0.689 175.514 176.094 0.183 0.000 1.022 130 V CA -0.753 61.700 62.300 0.254 0.000 0.850 130 V CB 1.630 33.679 31.823 0.377 0.000 0.992 130 V HN 0.678 nan 8.190 nan 0.000 0.426 131 K N 3.964 124.455 120.400 0.153 0.000 2.376 131 K HA 0.790 5.111 4.320 0.000 0.000 0.257 131 K C -1.737 174.944 176.600 0.135 0.000 0.939 131 K CA -0.477 55.866 56.287 0.094 0.000 0.809 131 K CB 2.107 34.647 32.500 0.068 0.000 1.121 131 K HN 0.476 nan 8.250 nan 0.000 0.425 132 V N 4.948 124.913 119.914 0.085 0.000 2.487 132 V HA 0.329 4.449 4.120 0.000 0.000 0.298 132 V C -1.310 174.834 176.094 0.082 0.000 1.028 132 V CA -0.867 61.534 62.300 0.168 0.000 0.860 132 V CB 1.122 33.061 31.823 0.193 0.000 0.991 132 V HN 0.643 nan 8.190 nan 0.000 0.427 133 Y N 2.350 122.685 120.300 0.058 0.000 2.404 133 Y HA 0.296 4.846 4.550 0.000 0.000 0.344 133 Y C 1.299 177.137 175.900 -0.103 0.000 0.970 133 Y CA -0.416 57.674 58.100 -0.017 0.000 1.180 133 Y CB 1.233 39.674 38.460 -0.032 0.000 1.138 133 Y HN 0.764 nan 8.280 nan 0.000 0.510 134 E N 1.667 121.826 120.200 -0.069 0.000 2.107 134 E HA -0.085 4.265 4.350 0.000 0.000 0.191 134 E C 0.440 176.733 176.600 -0.512 0.000 0.982 134 E CA 1.269 57.383 56.400 -0.477 0.000 0.809 134 E CB 0.460 29.895 29.700 -0.442 0.000 0.756 134 E HN 0.749 nan 8.360 nan 0.000 0.459 135 T N -3.189 111.244 114.554 -0.202 0.000 2.696 135 T HA 0.157 4.507 4.350 0.000 0.000 0.291 135 T C 0.267 174.989 174.700 0.036 0.000 1.095 135 T CA -0.557 61.486 62.100 -0.096 0.000 1.026 135 T CB 0.983 69.814 68.868 -0.061 0.000 1.390 135 T HN -0.240 nan 8.240 nan 0.000 0.513 136 D N 0.610 121.027 120.400 0.028 0.000 2.221 136 D HA -0.056 4.584 4.640 0.000 0.000 0.204 136 D C 1.169 177.548 176.300 0.132 0.000 0.982 136 D CA 1.167 55.211 54.000 0.073 0.000 0.857 136 D CB -0.088 40.721 40.800 0.016 0.000 0.934 136 D HN 0.477 nan 8.370 nan 0.000 0.475 137 N N 0.288 119.030 118.700 0.071 0.000 2.205 137 N HA 0.022 4.762 4.740 0.000 0.000 0.201 137 N C -0.600 174.923 175.510 0.021 0.000 1.128 137 N CA -0.009 53.069 53.050 0.047 0.000 0.867 137 N CB 0.571 39.072 38.487 0.025 0.000 0.996 137 N HN 0.044 nan 8.380 nan 0.000 0.503 138 N N 0.872 119.577 118.700 0.008 0.000 2.461 138 N HA 0.441 5.181 4.740 0.000 0.000 0.284 138 N C -0.897 174.573 175.510 -0.067 0.000 1.049 138 N CA -0.181 52.851 53.050 -0.030 0.000 0.889 138 N CB 1.935 40.395 38.487 -0.044 0.000 1.365 138 N HN -0.016 nan 8.380 nan 0.000 0.499 139 I N 0.881 121.382 120.570 -0.115 0.000 2.647 139 I HA 0.526 4.696 4.170 0.000 0.000 0.295 139 I C -0.595 175.443 176.117 -0.131 0.000 1.078 139 I CA -1.140 60.022 61.300 -0.230 0.000 1.048 139 I CB 2.446 40.199 38.000 -0.412 0.000 1.239 139 I HN -0.052 nan 8.210 nan 0.000 0.421 140 V N 5.715 125.567 119.914 -0.103 0.000 2.604 140 V HA 0.516 4.636 4.120 0.000 0.000 0.305 140 V C -0.396 175.681 176.094 -0.028 0.000 1.043 140 V CA -0.713 61.566 62.300 -0.035 0.000 0.888 140 V CB 2.500 34.335 31.823 0.021 0.000 0.995 140 V HN 0.413 nan 8.190 nan 0.000 0.429 141 V N 4.399 124.309 119.914 -0.007 0.000 2.540 141 V HA 0.491 4.611 4.120 0.000 0.000 0.302 141 V C -1.310 174.819 176.094 0.059 0.000 1.035 141 V CA -0.709 61.597 62.300 0.010 0.000 0.873 141 V CB 1.765 33.568 31.823 -0.033 0.000 0.992 141 V HN 0.771 nan 8.190 nan 0.000 0.428 142 Y N 3.851 124.097 120.300 -0.089 0.000 2.425 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 142 Y C 0.463 176.173 175.900 -0.317 0.000 0.969 142 Y CA -1.049 56.930 58.100 -0.201 0.000 1.052 142 Y CB 2.176 40.528 38.460 -0.179 0.000 1.215 142 Y HN 0.602 nan 8.280 nan 0.000 0.451 143 K N 3.549 123.301 120.400 -1.079 0.000 2.564 143 K HA 0.325 4.645 4.320 0.000 0.000 0.205 143 K C 0.747 176.408 176.600 -1.565 0.000 1.053 143 K CA 0.402 56.069 56.287 -1.034 0.000 1.072 143 K CB 0.767 32.903 32.500 -0.606 0.000 0.822 143 K HN 1.023 nan 8.250 nan 0.000 0.497 144 G N 0.247 107.378 108.800 -2.782 0.000 2.159 144 G HA2 -0.347 3.613 3.960 0.000 0.000 0.256 144 G HA3 -0.347 3.613 3.960 0.000 0.000 0.256 144 G C 0.101 174.489 174.900 -0.852 0.000 0.977 144 G CA 0.642 44.542 45.100 -2.000 0.000 0.652 144 G HN 0.492 nan 8.290 nan 0.000 0.531 145 E N 0.000 119.729 120.200 -0.785 0.000 2.725 145 E HA 0.000 4.350 4.350 0.000 0.000 0.291 145 E CA 0.000 56.198 56.400 -0.337 0.000 0.976 145 E CB 0.000 29.535 29.700 -0.276 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440