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 1oon_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.012 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 I N 0.561 121.124 120.570 -0.012 0.000 3.059 3 I HA 0.139 4.308 4.170 -0.002 0.000 0.270 3 I C 1.816 177.926 176.117 -0.011 0.000 1.238 3 I CA 0.334 61.625 61.300 -0.015 0.000 1.478 3 I CB -0.265 37.726 38.000 -0.015 0.000 1.097 3 I HN 0.054 nan 8.210 nan 0.000 0.455 4 I N 0.769 121.335 120.570 -0.007 0.000 2.315 4 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 4 I C 2.642 178.756 176.117 -0.005 0.000 1.117 4 I CA 1.401 62.699 61.300 -0.004 0.000 1.404 4 I CB -1.135 36.864 38.000 -0.002 0.000 1.071 4 I HN 0.397 nan 8.210 nan 0.000 0.419 5 S N 0.498 116.195 115.700 -0.006 0.000 2.383 5 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 5 S C 2.173 176.769 174.600 -0.007 0.000 1.026 5 S CA 1.103 59.300 58.200 -0.006 0.000 0.981 5 S CB -0.100 63.097 63.200 -0.006 0.000 0.818 5 S HN 0.206 nan 8.310 nan 0.000 0.472 6 V N 1.863 121.770 119.914 -0.011 0.000 2.379 6 V HA -0.031 4.088 4.120 -0.002 0.000 0.245 6 V C 2.846 178.931 176.094 -0.016 0.000 1.044 6 V CA 1.650 63.940 62.300 -0.016 0.000 1.036 6 V CB -1.161 30.646 31.823 -0.027 0.000 0.664 6 V HN 0.596 nan 8.190 nan 0.000 0.453 7 A N -0.642 122.170 122.820 -0.014 0.000 1.972 7 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 7 A C 2.115 179.697 177.584 -0.004 0.000 1.169 7 A CA 1.574 53.605 52.037 -0.011 0.000 0.635 7 A CB -0.390 18.606 19.000 -0.007 0.000 0.810 7 A HN 0.527 nan 8.150 nan 0.000 0.446 8 L N -1.978 119.243 121.223 -0.002 0.000 2.375 8 L HA 0.066 4.404 4.340 -0.002 0.000 0.215 8 L C 2.275 179.146 176.870 0.001 0.000 1.108 8 L CA 0.801 55.641 54.840 -0.000 0.000 0.830 8 L CB -0.011 42.047 42.059 -0.002 0.000 0.959 8 L HN 0.241 nan 8.230 nan 0.000 0.457 9 K N 0.097 120.499 120.400 0.003 0.000 2.308 9 K HA 0.056 4.374 4.320 -0.002 0.000 0.197 9 K C 0.659 177.286 176.600 0.046 0.000 1.049 9 K CA -0.204 56.088 56.287 0.009 0.000 0.991 9 K CB 0.345 32.848 32.500 0.006 0.000 0.836 9 K HN 0.208 nan 8.250 nan 0.000 0.500 10 R N 1.830 122.350 120.500 0.033 0.000 2.756 10 R HA 0.017 4.356 4.340 -0.002 0.000 0.264 10 R C -0.092 176.255 176.300 0.078 0.000 1.026 10 R CA 0.187 56.305 56.100 0.029 0.000 1.121 10 R CB 0.094 30.369 30.300 -0.041 0.000 0.999 10 R HN 0.120 nan 8.270 nan 0.000 0.449 11 H N -1.442 117.564 119.070 -0.108 0.000 2.960 11 H HA 0.320 4.875 4.556 -0.002 0.000 0.323 11 H C -1.455 173.797 175.328 -0.127 0.000 1.326 11 H CA -1.184 54.793 56.048 -0.118 0.000 1.124 11 H CB 1.125 30.794 29.762 -0.156 0.000 1.853 11 H HN 0.558 nan 8.280 nan 0.000 0.536 12 S N 1.874 117.492 115.700 -0.135 0.000 2.399 12 S HA 0.199 4.668 4.470 -0.002 0.000 0.301 12 S C 0.241 174.707 174.600 -0.224 0.000 1.093 12 S CA -0.350 57.749 58.200 -0.168 0.000 1.077 12 S CB -0.055 63.116 63.200 -0.049 0.000 0.980 12 S HN 0.684 nan 8.310 nan 0.000 0.494 13 T N 1.622 115.932 114.554 -0.408 0.000 2.870 13 T HA 0.279 4.627 4.350 -0.002 0.000 0.300 13 T C 0.750 175.232 174.700 -0.364 0.000 0.989 13 T CA -0.642 61.185 62.100 -0.455 0.000 1.139 13 T CB 0.630 69.029 68.868 -0.782 0.000 0.920 13 T HN 0.296 nan 8.240 nan 0.000 0.537 14 K N 1.265 121.458 120.400 -0.345 0.000 2.367 14 K HA 0.442 4.761 4.320 -0.002 0.000 0.194 14 K C 0.442 176.983 176.600 -0.099 0.000 1.027 14 K CA 0.050 56.198 56.287 -0.231 0.000 1.075 14 K CB 0.579 32.801 32.500 -0.463 0.000 0.845 14 K HN 0.844 nan 8.250 nan 0.000 0.529 15 A N 0.768 123.480 122.820 -0.180 0.000 2.491 15 A HA 0.633 4.952 4.320 -0.002 0.000 0.293 15 A C -1.272 176.244 177.584 -0.114 0.000 1.047 15 A CA -0.733 51.290 52.037 -0.022 0.000 0.735 15 A CB 0.561 19.593 19.000 0.053 0.000 1.281 15 A HN 0.020 nan 8.150 nan 0.000 0.398 16 F N 0.740 120.726 119.950 0.060 0.000 2.461 16 F HA 0.600 5.126 4.527 -0.002 0.000 0.332 16 F C 0.459 176.291 175.800 0.054 0.000 1.073 16 F CA -0.150 57.888 58.000 0.063 0.000 1.017 16 F CB 1.295 40.320 39.000 0.041 0.000 1.301 16 F HN 0.522 nan 8.300 nan 0.000 0.492 17 D N 0.331 120.906 120.400 0.291 0.000 2.440 17 D HA 0.377 5.016 4.640 -0.002 0.000 0.239 17 D C 0.404 176.792 176.300 0.148 0.000 1.084 17 D CA -0.257 53.838 54.000 0.157 0.000 0.843 17 D CB 1.820 42.675 40.800 0.091 0.000 1.097 17 D HN 0.581 nan 8.370 nan 0.000 0.531 18 A N 2.709 125.590 122.820 0.102 0.000 2.125 18 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 18 A C 1.888 179.500 177.584 0.048 0.000 1.156 18 A CA 1.690 53.765 52.037 0.064 0.000 0.671 18 A CB -0.194 18.832 19.000 0.043 0.000 0.794 18 A HN 0.552 nan 8.150 nan 0.000 0.459 19 S N -1.159 114.568 115.700 0.045 0.000 2.478 19 S HA 0.107 4.576 4.470 -0.002 0.000 0.222 19 S C 0.780 175.399 174.600 0.032 0.000 1.008 19 S CA 0.308 58.525 58.200 0.028 0.000 0.928 19 S CB -0.116 63.093 63.200 0.015 0.000 0.781 19 S HN 0.282 nan 8.310 nan 0.000 0.518 20 K N 2.968 123.400 120.400 0.052 0.000 2.171 20 K HA 0.283 4.602 4.320 -0.002 0.000 0.274 20 K C -0.253 176.435 176.600 0.147 0.000 1.110 20 K CA 0.054 56.379 56.287 0.064 0.000 0.952 20 K CB 0.306 32.836 32.500 0.050 0.000 1.309 20 K HN 0.157 nan 8.250 nan 0.000 0.414 21 K N 1.933 122.396 120.400 0.105 0.000 2.090 21 K HA 0.366 4.685 4.320 -0.002 0.000 0.249 21 K C 0.245 176.922 176.600 0.127 0.000 0.995 21 K CA -0.698 55.661 56.287 0.120 0.000 0.914 21 K CB 0.890 33.441 32.500 0.086 0.000 1.057 21 K HN 0.343 nan 8.250 nan 0.000 0.462 22 L N 1.699 122.975 121.223 0.089 0.000 2.371 22 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 22 L C 1.102 177.973 176.870 0.001 0.000 1.124 22 L CA -0.466 54.371 54.840 -0.004 0.000 0.816 22 L CB 0.790 42.714 42.059 -0.225 0.000 1.129 22 L HN 0.764 nan 8.230 nan 0.000 0.448 23 T N -0.670 113.880 114.554 -0.006 0.000 2.900 23 T HA 0.125 4.474 4.350 -0.002 0.000 0.307 23 T C -1.765 172.920 174.700 -0.025 0.000 1.065 23 T CA -1.382 60.714 62.100 -0.007 0.000 1.105 23 T CB 0.920 69.782 68.868 -0.009 0.000 0.979 23 T HN 0.372 nan 8.240 nan 0.000 0.544 24 P HA -0.111 nan 4.420 nan 0.000 0.216 24 P C 1.430 178.712 177.300 -0.030 0.000 1.150 24 P CA 1.026 64.119 63.100 -0.012 0.000 0.843 24 P CB 0.116 31.813 31.700 -0.004 0.000 0.787 25 E N -0.468 119.711 120.200 -0.035 0.000 2.107 25 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 25 E C 2.096 178.657 176.600 -0.065 0.000 0.982 25 E CA 1.226 57.600 56.400 -0.043 0.000 0.809 25 E CB -0.603 29.075 29.700 -0.037 0.000 0.756 25 E HN 0.234 nan 8.360 nan 0.000 0.459 26 Q N -0.715 119.037 119.800 -0.080 0.000 2.170 26 Q HA -0.071 4.268 4.340 -0.002 0.000 0.203 26 Q C 1.989 177.889 176.000 -0.168 0.000 0.976 26 Q CA 1.195 56.929 55.803 -0.116 0.000 0.858 26 Q CB -0.099 28.570 28.738 -0.116 0.000 0.907 26 Q HN 0.347 nan 8.270 nan 0.000 0.433 27 A N 0.611 123.322 122.820 -0.182 0.000 2.015 27 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 27 A C 1.804 179.321 177.584 -0.111 0.000 1.163 27 A CA 1.073 52.971 52.037 -0.230 0.000 0.646 27 A CB -0.042 18.879 19.000 -0.133 0.000 0.806 27 A HN 0.147 nan 8.150 nan 0.000 0.448 28 E N -0.276 119.879 120.200 -0.075 0.000 2.190 28 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 28 E C 2.095 178.662 176.600 -0.054 0.000 0.978 28 E CA 0.671 57.041 56.400 -0.050 0.000 0.839 28 E CB -0.265 29.414 29.700 -0.035 0.000 0.787 28 E HN 0.757 nan 8.360 nan 0.000 0.473 29 Q N 0.355 120.113 119.800 -0.070 0.000 2.119 29 Q HA -0.094 4.245 4.340 -0.002 0.000 0.201 29 Q C 2.401 178.364 176.000 -0.061 0.000 0.972 29 Q CA 1.349 57.111 55.803 -0.069 0.000 0.847 29 Q CB -0.269 28.418 28.738 -0.085 0.000 0.903 29 Q HN 0.389 nan 8.270 nan 0.000 0.433 30 I N -1.786 118.744 120.570 -0.068 0.000 2.439 30 I HA -0.171 3.998 4.170 -0.002 0.000 0.251 30 I C 1.801 177.945 176.117 0.046 0.000 1.139 30 I CA 1.275 62.590 61.300 0.025 0.000 1.438 30 I CB -0.131 37.885 38.000 0.028 0.000 1.085 30 I HN -0.089 nan 8.210 nan 0.000 0.427 31 K N 0.893 121.253 120.400 -0.066 0.000 2.155 31 K HA -0.027 4.292 4.320 -0.002 0.000 0.203 31 K C 2.060 178.586 176.600 -0.123 0.000 1.052 31 K CA 1.731 57.925 56.287 -0.155 0.000 0.948 31 K CB -0.209 32.226 32.500 -0.108 0.000 0.728 31 K HN 0.395 nan 8.250 nan 0.000 0.448 32 T N 1.766 116.307 114.554 -0.022 0.000 2.857 32 T HA -0.075 4.273 4.350 -0.002 0.000 0.266 32 T C 1.634 176.401 174.700 0.112 0.000 1.048 32 T CA 0.636 62.792 62.100 0.093 0.000 1.139 32 T CB -0.049 68.844 68.868 0.041 0.000 0.874 32 T HN -0.010 nan 8.240 nan 0.000 0.455 33 L N 0.874 122.118 121.223 0.035 0.000 2.141 33 L HA 0.118 4.457 4.340 -0.002 0.000 0.209 33 L C 2.142 178.992 176.870 -0.034 0.000 1.094 33 L CA 1.315 56.193 54.840 0.063 0.000 0.763 33 L CB -0.972 41.159 42.059 0.120 0.000 0.908 33 L HN 0.290 nan 8.230 nan 0.000 0.437 34 L N -1.725 119.323 121.223 -0.292 0.000 2.072 34 L HA -0.197 4.142 4.340 -0.002 0.000 0.205 34 L C 2.502 178.968 176.870 -0.672 0.000 1.079 34 L CA 0.904 55.214 54.840 -0.883 0.000 0.752 34 L CB -0.329 40.739 42.059 -1.653 0.000 0.906 34 L HN 0.268 nan 8.230 nan 0.000 0.436 35 Q N -0.439 119.168 119.800 -0.322 0.000 2.096 35 Q HA -0.121 4.218 4.340 -0.002 0.000 0.197 35 Q C 1.436 177.381 176.000 -0.092 0.000 0.964 35 Q CA 1.514 57.251 55.803 -0.110 0.000 0.838 35 Q CB -0.196 28.461 28.738 -0.134 0.000 0.906 35 Q HN 0.454 nan 8.270 nan 0.000 0.444 36 Y N 0.353 120.673 120.300 0.033 0.000 2.473 36 Y HA 0.193 4.743 4.550 -0.001 0.000 0.329 36 Y C 0.460 176.418 175.900 0.096 0.000 1.207 36 Y CA 0.143 58.285 58.100 0.070 0.000 1.266 36 Y CB -0.115 38.362 38.460 0.028 0.000 1.091 36 Y HN -0.050 nan 8.280 nan 0.000 0.501 37 S N 1.995 117.805 115.700 0.183 0.000 2.584 37 S HA 0.325 4.794 4.470 -0.002 0.000 0.273 37 S C -2.279 172.527 174.600 0.345 0.000 1.311 37 S CA -1.569 56.746 58.200 0.191 0.000 1.034 37 S CB 0.628 63.840 63.200 0.021 0.000 0.939 37 S HN 0.043 nan 8.310 nan 0.000 0.513 38 P HA 0.408 nan 4.420 nan 0.000 0.278 38 P C -1.255 176.222 177.300 0.296 0.000 1.258 38 P CA -0.486 62.758 63.100 0.240 0.000 0.811 38 P CB 1.153 32.944 31.700 0.151 0.000 1.063 39 S N -1.320 114.459 115.700 0.133 0.000 2.565 39 S HA 0.328 4.797 4.470 -0.002 0.000 0.269 39 S C -0.538 174.028 174.600 -0.057 0.000 1.153 39 S CA -0.868 57.328 58.200 -0.008 0.000 0.835 39 S CB 0.802 63.822 63.200 -0.301 0.000 1.122 39 S HN 0.343 nan 8.310 nan 0.000 0.462 40 S N 2.162 117.810 115.700 -0.087 0.000 2.546 40 S HA 0.362 4.831 4.470 -0.002 0.000 0.290 40 S C 1.172 175.766 174.600 -0.011 0.000 1.262 40 S CA 1.034 59.232 58.200 -0.003 0.000 1.083 40 S CB -1.023 62.303 63.200 0.210 0.000 0.859 40 S HN 2.279 nan 8.310 nan 0.000 0.495 41 T N 2.152 116.674 114.554 -0.053 0.000 4.543 41 T HA -0.314 4.034 4.350 -0.002 0.000 0.313 41 T C 0.354 175.053 174.700 -0.002 0.000 1.051 41 T CA 1.446 63.531 62.100 -0.026 0.000 2.160 41 T CB -2.829 66.066 68.868 0.044 0.000 1.904 41 T HN 1.036 nan 8.240 nan 0.000 0.924 42 N N -0.245 118.433 118.700 -0.035 0.000 2.708 42 N HA -0.313 4.425 4.740 -0.002 0.000 0.251 42 N C 1.108 176.557 175.510 -0.103 0.000 1.123 42 N CA 1.087 54.105 53.050 -0.053 0.000 0.739 42 N CB -1.278 37.201 38.487 -0.014 0.000 1.113 42 N HN 1.196 nan 8.380 nan 0.000 0.561 43 S N -0.182 115.440 115.700 -0.130 0.000 2.400 43 S HA -0.221 4.248 4.470 -0.002 0.000 0.232 43 S C 0.751 175.230 174.600 -0.202 0.000 1.025 43 S CA 1.591 59.720 58.200 -0.118 0.000 0.993 43 S CB -0.157 62.951 63.200 -0.154 0.000 0.808 43 S HN 0.536 nan 8.310 nan 0.000 0.478 44 Q N 1.153 120.597 119.800 -0.593 0.000 2.431 44 Q HA -0.112 4.227 4.340 -0.002 0.000 0.344 44 Q C -2.353 173.075 176.000 -0.953 0.000 1.384 44 Q CA 0.459 55.498 55.803 -1.273 0.000 0.984 44 Q CB -1.562 26.802 28.738 -0.624 0.000 1.204 44 Q HN 0.590 nan 8.270 nan 0.000 0.392 45 P HA 0.027 nan 4.420 nan 0.000 0.225 45 P C -0.993 176.124 177.300 -0.306 0.000 1.768 45 P CA 0.358 63.129 63.100 -0.548 0.000 0.943 45 P CB -0.762 30.652 31.700 -0.476 0.000 1.936 46 W N -0.699 120.513 121.300 -0.147 0.000 3.040 46 W HA 0.709 5.368 4.660 -0.002 0.000 0.344 46 W C -1.313 174.918 176.519 -0.480 0.000 1.201 46 W CA -1.121 56.047 57.345 -0.295 0.000 1.119 46 W CB 0.321 29.529 29.460 -0.420 0.000 1.478 46 W HN -0.031 nan 8.180 nan 0.000 0.586 47 H N 0.058 118.730 119.070 -0.663 0.000 3.046 47 H HA 0.527 5.082 4.556 -0.002 0.000 0.363 47 H C -2.097 172.557 175.328 -1.123 0.000 1.203 47 H CA -1.060 54.419 56.048 -0.949 0.000 1.169 47 H CB 1.924 30.920 29.762 -1.276 0.000 1.851 47 H HN 0.422 nan 8.280 nan 0.000 0.546 48 F N 3.625 123.176 119.950 -0.666 0.000 2.556 48 F HA 0.420 4.946 4.527 -0.002 0.000 0.314 48 F C -0.162 175.357 175.800 -0.469 0.000 1.106 48 F CA -0.892 56.751 58.000 -0.594 0.000 0.911 48 F CB 1.644 40.208 39.000 -0.727 0.000 1.190 48 F HN 0.209 nan 8.300 nan 0.000 0.448 49 I N 4.073 124.489 120.570 -0.256 0.000 2.355 49 I HA 0.353 4.522 4.170 -0.002 0.000 0.288 49 I C -0.641 175.293 176.117 -0.306 0.000 0.999 49 I CA -0.712 60.401 61.300 -0.311 0.000 1.163 49 I CB 1.484 39.131 38.000 -0.589 0.000 1.316 49 I HN 0.271 nan 8.210 nan 0.000 0.454 50 V N 6.158 125.936 119.914 -0.226 0.000 2.313 50 V HA 0.503 4.622 4.120 -0.002 0.000 0.278 50 V C 0.580 176.579 176.094 -0.158 0.000 1.017 50 V CA -0.685 61.502 62.300 -0.189 0.000 0.823 50 V CB 1.351 33.091 31.823 -0.138 0.000 1.010 50 V HN 0.824 nan 8.190 nan 0.000 0.443 51 A N 3.714 126.429 122.820 -0.174 0.000 2.276 51 A HA 0.644 4.962 4.320 -0.002 0.000 0.300 51 A C 0.882 178.316 177.584 -0.251 0.000 1.235 51 A CA 0.144 52.088 52.037 -0.155 0.000 0.867 51 A CB 0.716 19.650 19.000 -0.109 0.000 1.137 51 A HN 1.001 nan 8.150 nan 0.000 0.527 52 S N 0.768 116.291 115.700 -0.295 0.000 2.649 52 S HA 0.132 4.601 4.470 -0.002 0.000 0.246 52 S C 0.762 175.206 174.600 -0.261 0.000 1.057 52 S CA 0.518 58.431 58.200 -0.479 0.000 1.051 52 S CB -0.420 62.356 63.200 -0.707 0.000 1.018 52 S HN 1.030 nan 8.310 nan 0.000 0.569 53 T N -0.106 114.356 114.554 -0.153 0.000 2.934 53 T HA 0.512 4.861 4.350 -0.002 0.000 0.283 53 T C 0.636 175.293 174.700 -0.072 0.000 1.005 53 T CA -0.547 61.498 62.100 -0.091 0.000 1.041 53 T CB 1.243 70.077 68.868 -0.057 0.000 1.042 53 T HN -0.165 nan 8.240 nan 0.000 0.505 54 E N 0.731 120.900 120.200 -0.051 0.000 2.150 54 E HA -0.082 4.266 4.350 -0.002 0.000 0.193 54 E C 1.811 178.394 176.600 -0.028 0.000 0.985 54 E CA 1.140 57.517 56.400 -0.038 0.000 0.814 54 E CB -0.074 29.610 29.700 -0.026 0.000 0.752 54 E HN 0.764 nan 8.360 nan 0.000 0.466 55 E N -0.453 119.732 120.200 -0.025 0.000 2.076 55 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 55 E C 2.049 178.643 176.600 -0.009 0.000 0.979 55 E CA 1.068 57.456 56.400 -0.019 0.000 0.807 55 E CB -0.531 29.157 29.700 -0.020 0.000 0.761 55 E HN 0.301 nan 8.360 nan 0.000 0.454 56 G N 0.890 109.689 108.800 -0.002 0.000 2.422 56 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 56 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 56 G C 1.371 176.302 174.900 0.052 0.000 1.140 56 G CA 0.604 45.730 45.100 0.043 0.000 0.775 56 G HN 0.145 nan 8.290 nan 0.000 0.545 57 K N 0.366 120.761 120.400 -0.009 0.000 2.228 57 K HA 0.221 4.540 4.320 -0.002 0.000 0.202 57 K C 2.812 179.410 176.600 -0.004 0.000 1.051 57 K CA 0.618 56.890 56.287 -0.026 0.000 0.960 57 K CB 0.012 32.472 32.500 -0.067 0.000 0.743 57 K HN 0.258 nan 8.250 nan 0.000 0.458 58 A N 1.558 124.378 122.820 -0.000 0.000 1.929 58 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 58 A C 1.983 179.573 177.584 0.011 0.000 1.176 58 A CA 0.996 53.034 52.037 0.001 0.000 0.628 58 A CB -0.222 18.773 19.000 -0.008 0.000 0.816 58 A HN 0.166 nan 8.150 nan 0.000 0.444 59 R N -0.674 119.836 120.500 0.017 0.000 2.092 59 R HA -0.050 4.289 4.340 -0.002 0.000 0.231 59 R C 1.936 178.304 176.300 0.113 0.000 1.119 59 R CA 1.384 57.481 56.100 -0.006 0.000 0.970 59 R CB -0.365 29.871 30.300 -0.107 0.000 0.864 59 R HN 0.404 nan 8.270 nan 0.000 0.440 60 V N 0.679 120.696 119.914 0.171 0.000 2.407 60 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 60 V C 2.304 178.430 176.094 0.054 0.000 1.041 60 V CA 1.724 64.110 62.300 0.143 0.000 1.040 60 V CB -0.550 31.285 31.823 0.021 0.000 0.671 60 V HN 0.349 nan 8.190 nan 0.000 0.455 61 A N -0.368 122.469 122.820 0.027 0.000 2.131 61 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 61 A C 2.193 179.808 177.584 0.051 0.000 1.158 61 A CA 1.587 53.637 52.037 0.021 0.000 0.665 61 A CB -0.506 18.500 19.000 0.010 0.000 0.795 61 A HN 0.553 nan 8.150 nan 0.000 0.460 62 K N 0.313 120.749 120.400 0.060 0.000 2.280 62 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 62 K C 2.050 178.713 176.600 0.105 0.000 1.047 62 K CA 1.366 57.694 56.287 0.068 0.000 0.942 62 K CB -0.098 32.430 32.500 0.047 0.000 0.739 62 K HN 0.689 nan 8.250 nan 0.000 0.457 63 S N -0.034 115.744 115.700 0.131 0.000 2.527 63 S HA 0.080 4.549 4.470 -0.002 0.000 0.222 63 S C 1.198 175.928 174.600 0.217 0.000 0.985 63 S CA 0.168 58.487 58.200 0.198 0.000 0.921 63 S CB 0.330 63.699 63.200 0.281 0.000 0.772 63 S HN 0.166 nan 8.310 nan 0.000 0.529 64 A N 1.177 124.092 122.820 0.159 0.000 3.260 64 A HA 0.805 5.124 4.320 -0.002 0.000 0.268 64 A C 0.484 178.181 177.584 0.190 0.000 1.491 64 A CA -0.205 51.933 52.037 0.168 0.000 1.181 64 A CB -0.870 18.174 19.000 0.072 0.000 1.137 64 A HN 0.713 nan 8.150 nan 0.000 0.642 65 A N -0.759 122.201 122.820 0.232 0.000 2.346 65 A HA 0.929 5.248 4.320 -0.002 0.000 0.313 65 A C 1.002 178.694 177.584 0.179 0.000 1.140 65 A CA 0.108 52.250 52.037 0.175 0.000 0.826 65 A CB 0.505 19.584 19.000 0.132 0.000 1.332 65 A HN 2.218 nan 8.150 nan 0.000 0.457 66 G N 0.720 109.574 108.800 0.090 0.000 2.536 66 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.277 66 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.277 66 G C 0.327 175.210 174.900 -0.029 0.000 1.155 66 G CA 0.415 45.520 45.100 0.008 0.000 0.960 66 G HN 1.139 nan 8.290 nan 0.000 0.544 67 N N 0.894 119.470 118.700 -0.207 0.000 2.314 67 N HA 0.158 4.896 4.740 -0.002 0.000 0.200 67 N C 0.699 176.198 175.510 -0.019 0.000 1.135 67 N CA 0.644 53.584 53.050 -0.183 0.000 0.835 67 N CB 0.320 38.625 38.487 -0.303 0.000 0.989 67 N HN 0.664 nan 8.380 nan 0.000 0.478 68 Y N 0.227 120.671 120.300 0.241 0.000 2.607 68 Y HA 0.109 4.658 4.550 -0.002 0.000 0.266 68 Y C 1.971 177.969 175.900 0.164 0.000 1.178 68 Y CA -0.657 57.601 58.100 0.262 0.000 1.226 68 Y CB 0.289 38.840 38.460 0.152 0.000 1.144 68 Y HN -0.118 nan 8.280 nan 0.000 0.528 69 V N -1.923 118.189 119.914 0.331 0.000 2.688 69 V HA -0.311 3.808 4.120 -0.002 0.000 0.256 69 V C 1.859 178.093 176.094 0.233 0.000 1.084 69 V CA 1.641 64.077 62.300 0.226 0.000 1.103 69 V CB -1.358 30.574 31.823 0.181 0.000 0.688 69 V HN 0.549 nan 8.190 nan 0.000 0.480 70 F N 1.077 121.116 119.950 0.149 0.000 2.699 70 F HA 0.235 4.761 4.527 -0.002 0.000 0.298 70 F C 1.597 177.490 175.800 0.154 0.000 1.154 70 F CA 0.846 58.933 58.000 0.144 0.000 1.457 70 F CB -0.680 38.406 39.000 0.144 0.000 1.106 70 F HN 0.133 nan 8.300 nan 0.000 0.585 71 N N 0.536 119.010 118.700 -0.377 0.000 2.184 71 N HA -0.031 4.708 4.740 -0.002 0.000 0.206 71 N C 1.535 176.986 175.510 -0.099 0.000 1.151 71 N CA 0.192 53.036 53.050 -0.344 0.000 0.878 71 N CB -0.128 38.062 38.487 -0.496 0.000 1.014 71 N HN 0.513 nan 8.380 nan 0.000 0.512 72 E N 1.276 121.467 120.200 -0.015 0.000 2.077 72 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 72 E C 1.410 178.027 176.600 0.028 0.000 0.989 72 E CA 0.808 57.220 56.400 0.021 0.000 0.800 72 E CB 0.310 30.043 29.700 0.054 0.000 0.746 72 E HN 0.143 nan 8.360 nan 0.000 0.452 73 R N 0.716 121.251 120.500 0.058 0.000 2.083 73 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 73 R C 2.303 178.660 176.300 0.095 0.000 1.137 73 R CA 1.193 57.343 56.100 0.084 0.000 0.951 73 R CB -0.409 29.963 30.300 0.119 0.000 0.851 73 R HN 0.162 nan 8.270 nan 0.000 0.434 74 K N 0.109 120.576 120.400 0.112 0.000 2.063 74 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 74 K C 2.206 178.764 176.600 -0.070 0.000 1.048 74 K CA 1.647 58.030 56.287 0.160 0.000 0.928 74 K CB -0.131 32.477 32.500 0.180 0.000 0.713 74 K HN 0.117 nan 8.250 nan 0.000 0.442 75 M N 0.213 119.769 119.600 -0.073 0.000 2.319 75 M HA -0.084 4.395 4.480 -0.002 0.000 0.265 75 M C 1.795 178.027 176.300 -0.112 0.000 1.068 75 M CA 1.251 56.479 55.300 -0.120 0.000 1.118 75 M CB 0.041 32.586 32.600 -0.092 0.000 1.395 75 M HN 0.104 nan 8.290 nan 0.000 0.435 76 L N -0.852 120.332 121.223 -0.065 0.000 2.253 76 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 76 L C 1.407 178.245 176.870 -0.054 0.000 1.078 76 L CA 0.446 55.257 54.840 -0.048 0.000 0.805 76 L CB -0.275 41.779 42.059 -0.009 0.000 0.963 76 L HN 0.147 nan 8.230 nan 0.000 0.459 77 D N 0.777 121.157 120.400 -0.034 0.000 2.347 77 D HA 0.081 4.720 4.640 -0.002 0.000 0.213 77 D C 0.906 177.151 176.300 -0.092 0.000 0.985 77 D CA 0.305 54.306 54.000 0.002 0.000 0.879 77 D CB 0.092 40.963 40.800 0.119 0.000 0.919 77 D HN 0.179 nan 8.370 nan 0.000 0.526 78 A N 0.347 122.953 122.820 -0.356 0.000 2.371 78 A HA 0.265 4.584 4.320 -0.002 0.000 0.257 78 A C 1.612 179.034 177.584 -0.269 0.000 1.089 78 A CA -0.080 51.572 52.037 -0.642 0.000 0.794 78 A CB 0.981 19.339 19.000 -1.070 0.000 1.029 78 A HN 0.028 nan 8.150 nan 0.000 0.488 79 S N 0.562 116.176 115.700 -0.142 0.000 2.356 79 S HA -0.095 4.373 4.470 -0.002 0.000 0.223 79 S C 0.569 175.189 174.600 0.034 0.000 1.032 79 S CA 1.528 59.746 58.200 0.029 0.000 1.005 79 S CB -0.385 62.909 63.200 0.157 0.000 0.867 79 S HN 0.806 nan 8.310 nan 0.000 0.449 80 H N -1.143 117.835 119.070 -0.153 0.000 2.600 80 H HA 0.633 5.188 4.556 -0.002 0.000 0.357 80 H C -1.291 173.938 175.328 -0.164 0.000 1.106 80 H CA -0.516 55.454 56.048 -0.129 0.000 1.193 80 H CB 1.897 31.606 29.762 -0.088 0.000 1.594 80 H HN 0.020 nan 8.280 nan 0.000 0.526 81 V N 4.177 124.032 119.914 -0.098 0.000 2.407 81 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 81 V C -0.548 175.452 176.094 -0.157 0.000 1.018 81 V CA -0.766 61.452 62.300 -0.136 0.000 0.842 81 V CB 1.633 33.353 31.823 -0.171 0.000 0.996 81 V HN 0.509 nan 8.190 nan 0.000 0.426 82 V N 5.710 125.532 119.914 -0.154 0.000 2.394 82 V HA 0.479 4.597 4.120 -0.002 0.000 0.282 82 V C -0.066 175.856 176.094 -0.286 0.000 1.031 82 V CA -0.620 61.501 62.300 -0.298 0.000 0.881 82 V CB 1.810 33.337 31.823 -0.495 0.000 0.982 82 V HN 0.573 nan 8.190 nan 0.000 0.451 83 V N 5.417 125.116 119.914 -0.358 0.000 2.357 83 V HA 0.437 4.555 4.120 -0.002 0.000 0.284 83 V C -0.492 175.440 176.094 -0.270 0.000 1.018 83 V CA -0.419 61.708 62.300 -0.288 0.000 0.841 83 V CB 1.176 32.782 31.823 -0.362 0.000 0.991 83 V HN 0.653 nan 8.190 nan 0.000 0.437 84 F N 3.780 123.609 119.950 -0.202 0.000 2.424 84 F HA 0.470 4.996 4.527 -0.002 0.000 0.356 84 F C 0.624 176.355 175.800 -0.115 0.000 1.110 84 F CA -0.119 57.800 58.000 -0.134 0.000 1.161 84 F CB 0.754 39.653 39.000 -0.168 0.000 1.115 84 F HN 0.402 nan 8.300 nan 0.000 0.507 85 C N 2.519 121.801 119.300 -0.029 0.000 2.493 85 C HA 0.934 5.393 4.460 -0.002 0.000 0.326 85 C C 0.181 175.215 174.990 0.074 0.000 1.200 85 C CA -0.974 58.052 59.018 0.013 0.000 1.739 85 C CB 0.901 28.599 27.740 -0.072 0.000 2.300 85 C HN 0.931 nan 8.230 nan 0.000 0.500 86 A N 1.746 124.653 122.820 0.146 0.000 2.380 86 A HA 0.701 5.020 4.320 -0.002 0.000 0.315 86 A C -0.587 177.065 177.584 0.112 0.000 1.101 86 A CA -0.576 51.538 52.037 0.129 0.000 0.771 86 A CB 0.713 19.772 19.000 0.097 0.000 1.287 86 A HN 0.857 nan 8.150 nan 0.000 0.436 87 K N 0.482 120.848 120.400 -0.055 0.000 2.355 87 K HA 0.181 4.500 4.320 -0.002 0.000 0.270 87 K C 1.134 177.608 176.600 -0.210 0.000 1.003 87 K CA 0.703 56.805 56.287 -0.308 0.000 0.957 87 K CB 0.737 32.931 32.500 -0.510 0.000 0.939 87 K HN 0.868 nan 8.250 nan 0.000 0.482 88 T N -1.410 112.994 114.554 -0.251 0.000 2.978 88 T HA 0.126 4.475 4.350 -0.002 0.000 0.262 88 T C 0.564 175.199 174.700 -0.109 0.000 1.063 88 T CA 0.058 62.076 62.100 -0.138 0.000 1.140 88 T CB 0.261 69.054 68.868 -0.126 0.000 0.886 88 T HN 0.548 nan 8.240 nan 0.000 0.470 89 A N 0.865 123.590 122.820 -0.158 0.000 2.488 89 A HA 0.714 5.033 4.320 -0.002 0.000 0.295 89 A C -0.842 176.669 177.584 -0.121 0.000 1.045 89 A CA -0.924 51.056 52.037 -0.095 0.000 0.703 89 A CB 1.317 20.277 19.000 -0.068 0.000 1.271 89 A HN 0.234 nan 8.150 nan 0.000 0.400 90 M N 3.975 123.554 119.600 -0.035 0.000 2.264 90 M HA 0.247 4.726 4.480 -0.002 0.000 0.340 90 M C -0.230 176.094 176.300 0.040 0.000 1.420 90 M CA -0.823 54.480 55.300 0.006 0.000 1.254 90 M CB -0.530 32.152 32.600 0.138 0.000 1.575 90 M HN 0.694 nan 8.290 nan 0.000 0.452 91 D N 2.436 122.855 120.400 0.032 0.000 2.312 91 D HA 0.105 4.744 4.640 -0.002 0.000 0.248 91 D C -0.197 176.181 176.300 0.129 0.000 1.086 91 D CA -0.414 53.627 54.000 0.069 0.000 0.948 91 D CB 0.819 41.652 40.800 0.055 0.000 1.162 91 D HN 0.470 nan 8.370 nan 0.000 0.446 92 D N 0.189 120.648 120.400 0.099 0.000 2.224 92 D HA -0.127 4.512 4.640 -0.002 0.000 0.205 92 D C 1.864 178.227 176.300 0.105 0.000 0.965 92 D CA 0.648 54.706 54.000 0.095 0.000 0.852 92 D CB 0.258 41.096 40.800 0.062 0.000 0.947 92 D HN 0.335 nan 8.370 nan 0.000 0.494 93 V N -1.134 118.851 119.914 0.117 0.000 2.809 93 V HA -0.124 3.995 4.120 -0.002 0.000 0.256 93 V C 1.704 177.873 176.094 0.125 0.000 1.080 93 V CA 1.064 63.427 62.300 0.105 0.000 1.102 93 V CB -0.440 31.442 31.823 0.098 0.000 0.705 93 V HN 0.164 nan 8.190 nan 0.000 0.475 94 W N -0.252 121.050 121.300 0.003 0.000 2.640 94 W HA 0.284 4.944 4.660 -0.002 0.000 0.268 94 W C 2.101 178.621 176.519 0.003 0.000 1.263 94 W CA 0.876 58.221 57.345 -0.001 0.000 1.344 94 W CB 0.185 29.635 29.460 -0.018 0.000 1.093 94 W HN 0.186 nan 8.180 nan 0.000 0.603 95 L N 0.066 121.408 121.223 0.198 0.000 2.240 95 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 95 L C 2.412 179.307 176.870 0.041 0.000 1.106 95 L CA 1.031 55.948 54.840 0.128 0.000 0.793 95 L CB -0.579 41.564 42.059 0.140 0.000 0.927 95 L HN -0.140 nan 8.230 nan 0.000 0.446 96 K N 0.314 120.725 120.400 0.018 0.000 2.116 96 K HA -0.161 4.158 4.320 -0.002 0.000 0.203 96 K C 2.109 178.671 176.600 -0.063 0.000 1.052 96 K CA 0.841 57.121 56.287 -0.011 0.000 0.952 96 K CB 0.104 32.603 32.500 -0.001 0.000 0.729 96 K HN 0.071 nan 8.250 nan 0.000 0.446 97 L N 0.962 122.096 121.223 -0.148 0.000 2.131 97 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 97 L C 1.923 178.645 176.870 -0.246 0.000 1.092 97 L CA 1.295 55.984 54.840 -0.252 0.000 0.759 97 L CB -0.219 41.541 42.059 -0.498 0.000 0.903 97 L HN -0.058 nan 8.230 nan 0.000 0.435 98 V N -1.429 118.350 119.914 -0.225 0.000 2.379 98 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 98 V C 2.353 178.427 176.094 -0.033 0.000 1.044 98 V CA 1.552 63.761 62.300 -0.152 0.000 1.036 98 V CB -0.338 31.428 31.823 -0.095 0.000 0.664 98 V HN 0.329 nan 8.190 nan 0.000 0.453 99 V N -0.256 119.669 119.914 0.017 0.000 2.453 99 V HA -0.155 3.964 4.120 -0.002 0.000 0.247 99 V C 2.127 178.298 176.094 0.127 0.000 1.048 99 V CA 1.678 64.044 62.300 0.111 0.000 1.049 99 V CB -0.744 31.124 31.823 0.075 0.000 0.672 99 V HN 0.478 nan 8.190 nan 0.000 0.457 100 D N 0.000 120.424 120.400 0.040 0.000 2.219 100 D HA -0.162 4.477 4.640 -0.002 0.000 0.205 100 D C 2.198 178.510 176.300 0.020 0.000 0.970 100 D CA 1.177 55.197 54.000 0.032 0.000 0.851 100 D CB -0.071 40.723 40.800 -0.010 0.000 0.943 100 D HN 0.455 nan 8.370 nan 0.000 0.488 101 Q N 0.819 120.610 119.800 -0.015 0.000 2.187 101 Q HA -0.049 4.290 4.340 -0.002 0.000 0.199 101 Q C 1.623 177.607 176.000 -0.027 0.000 0.957 101 Q CA 1.054 56.834 55.803 -0.038 0.000 0.857 101 Q CB 0.096 28.784 28.738 -0.084 0.000 0.929 101 Q HN 0.253 nan 8.270 nan 0.000 0.453 102 E N -0.367 119.835 120.200 0.003 0.000 2.285 102 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 102 E C 0.861 177.388 176.600 -0.120 0.000 0.997 102 E CA 0.936 57.288 56.400 -0.079 0.000 0.845 102 E CB 0.146 29.830 29.700 -0.027 0.000 0.782 102 E HN 0.398 nan 8.360 nan 0.000 0.491 103 D N 0.277 120.741 120.400 0.106 0.000 2.249 103 D HA 0.005 4.644 4.640 -0.002 0.000 0.205 103 D C 1.693 178.027 176.300 0.055 0.000 0.962 103 D CA 0.852 54.957 54.000 0.176 0.000 0.860 103 D CB 0.197 41.139 40.800 0.236 0.000 0.955 103 D HN 0.094 nan 8.370 nan 0.000 0.505 104 A N -0.164 122.668 122.820 0.020 0.000 2.072 104 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 104 A C 1.667 179.242 177.584 -0.014 0.000 1.156 104 A CA 0.795 52.835 52.037 0.004 0.000 0.701 104 A CB -0.011 18.990 19.000 0.001 0.000 0.816 104 A HN 0.077 nan 8.150 nan 0.000 0.458 105 D N -0.740 119.637 120.400 -0.039 0.000 2.333 105 D HA 0.175 4.814 4.640 -0.002 0.000 0.208 105 D C 1.115 177.375 176.300 -0.067 0.000 0.984 105 D CA 1.267 55.239 54.000 -0.047 0.000 0.873 105 D CB 0.200 40.966 40.800 -0.056 0.000 0.935 105 D HN 0.552 nan 8.370 nan 0.000 0.521 106 G N 1.692 110.438 108.800 -0.091 0.000 2.356 106 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.233 106 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.233 106 G C 0.873 175.668 174.900 -0.175 0.000 1.105 106 G CA -0.293 44.751 45.100 -0.094 0.000 0.861 106 G HN 0.181 nan 8.290 nan 0.000 0.493 107 R N -1.127 119.144 120.500 -0.381 0.000 2.265 107 R HA 0.238 4.577 4.340 -0.002 0.000 0.194 107 R C 0.100 176.042 176.300 -0.597 0.000 0.931 107 R CA 0.566 56.319 56.100 -0.580 0.000 1.032 107 R CB 0.265 30.017 30.300 -0.913 0.000 0.980 107 R HN 0.427 nan 8.270 nan 0.000 0.497 108 F N -0.608 119.347 119.950 0.008 0.000 2.467 108 F HA 0.451 4.977 4.527 -0.001 0.000 0.336 108 F C 0.988 176.791 175.800 0.006 0.000 1.123 108 F CA -1.176 56.828 58.000 0.007 0.000 0.964 108 F CB 1.543 40.547 39.000 0.006 0.000 1.136 108 F HN -0.181 nan 8.300 nan 0.000 0.447 109 A N 1.374 124.306 122.820 0.188 0.000 1.943 109 A HA 0.169 4.488 4.320 -0.002 0.000 0.213 109 A C 0.920 178.560 177.584 0.093 0.000 1.181 109 A CA 1.173 53.273 52.037 0.105 0.000 0.653 109 A CB -0.413 18.631 19.000 0.072 0.000 0.833 109 A HN 0.680 nan 8.150 nan 0.000 0.451 110 T N -4.316 110.297 114.554 0.098 0.000 2.908 110 T HA 0.557 4.906 4.350 -0.002 0.000 0.290 110 T C -2.574 172.144 174.700 0.029 0.000 1.034 110 T CA -1.813 60.319 62.100 0.052 0.000 1.010 110 T CB 1.801 70.688 68.868 0.031 0.000 1.068 110 T HN -0.110 nan 8.240 nan 0.000 0.481 111 P HA 0.097 nan 4.420 nan 0.000 0.230 111 P C 1.060 178.309 177.300 -0.085 0.000 1.158 111 P CA 0.519 63.595 63.100 -0.040 0.000 0.769 111 P CB 0.186 31.872 31.700 -0.023 0.000 0.807 112 E N -0.547 119.618 120.200 -0.060 0.000 2.285 112 E HA -0.023 4.325 4.350 -0.002 0.000 0.194 112 E C 1.816 178.355 176.600 -0.102 0.000 0.997 112 E CA 0.661 57.021 56.400 -0.066 0.000 0.845 112 E CB -0.164 29.517 29.700 -0.032 0.000 0.782 112 E HN 0.185 nan 8.360 nan 0.000 0.491 113 A N 1.095 123.847 122.820 -0.113 0.000 2.072 113 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 113 A C 1.972 179.195 177.584 -0.602 0.000 1.156 113 A CA 0.635 52.584 52.037 -0.145 0.000 0.701 113 A CB -0.014 19.039 19.000 0.088 0.000 0.816 113 A HN -0.039 nan 8.150 nan 0.000 0.458 114 K N -0.261 119.694 120.400 -0.742 0.000 2.186 114 K HA 0.100 4.419 4.320 -0.002 0.000 0.202 114 K C 1.885 178.162 176.600 -0.538 0.000 1.052 114 K CA 0.890 56.522 56.287 -1.092 0.000 0.965 114 K CB -0.120 32.032 32.500 -0.580 0.000 0.746 114 K HN 0.363 nan 8.250 nan 0.000 0.457 115 A N 0.447 123.082 122.820 -0.308 0.000 2.072 115 A HA 0.117 4.436 4.320 -0.002 0.000 0.216 115 A C 2.023 179.528 177.584 -0.133 0.000 1.156 115 A CA 1.135 53.070 52.037 -0.169 0.000 0.701 115 A CB -0.160 18.774 19.000 -0.110 0.000 0.816 115 A HN 0.360 nan 8.150 nan 0.000 0.458 116 A N 0.314 123.039 122.820 -0.158 0.000 1.975 116 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 116 A C 1.875 179.427 177.584 -0.053 0.000 1.170 116 A CA 1.584 53.570 52.037 -0.085 0.000 0.656 116 A CB -0.454 18.507 19.000 -0.064 0.000 0.821 116 A HN 0.569 nan 8.150 nan 0.000 0.449 117 N N 0.211 118.846 118.700 -0.108 0.000 2.290 117 N HA -0.124 4.615 4.740 -0.002 0.000 0.179 117 N C 1.325 176.851 175.510 0.025 0.000 1.016 117 N CA 1.676 54.725 53.050 -0.001 0.000 0.871 117 N CB -0.285 38.230 38.487 0.047 0.000 0.987 117 N HN 0.449 nan 8.380 nan 0.000 0.431 118 D N -0.265 120.113 120.400 -0.036 0.000 2.144 118 D HA -0.105 4.533 4.640 -0.002 0.000 0.199 118 D C 1.856 178.188 176.300 0.053 0.000 0.984 118 D CA 0.962 54.968 54.000 0.009 0.000 0.834 118 D CB 0.127 40.907 40.800 -0.034 0.000 0.955 118 D HN 0.082 nan 8.370 nan 0.000 0.465 119 K N -0.344 120.078 120.400 0.037 0.000 2.057 119 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 119 K C 2.123 178.808 176.600 0.142 0.000 1.050 119 K CA 1.159 57.486 56.287 0.066 0.000 0.935 119 K CB -0.304 32.210 32.500 0.022 0.000 0.715 119 K HN 0.249 nan 8.250 nan 0.000 0.439 120 G N 0.658 109.542 108.800 0.141 0.000 2.484 120 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 120 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 120 G C 1.588 176.697 174.900 0.349 0.000 1.130 120 G CA 0.326 45.570 45.100 0.239 0.000 0.784 120 G HN 0.263 nan 8.290 nan 0.000 0.543 121 R N 0.134 120.780 120.500 0.242 0.000 2.080 121 R HA 0.140 4.479 4.340 -0.002 0.000 0.222 121 R C 2.353 178.819 176.300 0.277 0.000 1.107 121 R CA 0.923 57.171 56.100 0.246 0.000 0.980 121 R CB -0.155 30.248 30.300 0.173 0.000 0.879 121 R HN 0.181 nan 8.270 nan 0.000 0.439 122 K N -0.433 120.096 120.400 0.214 0.000 2.283 122 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 122 K C 1.652 178.344 176.600 0.154 0.000 1.048 122 K CA 1.069 57.452 56.287 0.160 0.000 0.948 122 K CB -0.117 32.452 32.500 0.115 0.000 0.742 122 K HN 0.122 nan 8.250 nan 0.000 0.458 123 F N 0.171 120.170 119.950 0.082 0.000 2.146 123 F HA -0.104 4.421 4.527 -0.002 0.000 0.298 123 F C 1.473 177.202 175.800 -0.118 0.000 1.096 123 F CA 1.327 59.317 58.000 -0.017 0.000 1.275 123 F CB -0.169 38.834 39.000 0.004 0.000 1.008 123 F HN -0.110 nan 8.300 nan 0.000 0.480 124 F N 0.180 120.032 119.950 -0.163 0.000 2.187 124 F HA 0.034 4.560 4.527 -0.002 0.000 0.295 124 F C 2.577 178.118 175.800 -0.432 0.000 1.091 124 F CA 1.172 58.979 58.000 -0.322 0.000 1.308 124 F CB -1.019 37.958 39.000 -0.038 0.000 1.030 124 F HN 0.039 nan 8.300 nan 0.000 0.487 125 A N -0.183 122.625 122.820 -0.020 0.000 1.902 125 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 125 A C 1.875 179.377 177.584 -0.137 0.000 1.181 125 A CA 2.106 54.118 52.037 -0.042 0.000 0.623 125 A CB -0.727 18.366 19.000 0.155 0.000 0.818 125 A HN 0.260 nan 8.150 nan 0.000 0.443 126 D N -0.942 119.355 120.400 -0.171 0.000 2.183 126 D HA -0.095 4.543 4.640 -0.002 0.000 0.203 126 D C 1.858 177.949 176.300 -0.348 0.000 0.969 126 D CA 1.018 54.893 54.000 -0.208 0.000 0.842 126 D CB -0.313 40.392 40.800 -0.158 0.000 0.957 126 D HN 0.483 nan 8.370 nan 0.000 0.484 127 M N -0.064 119.211 119.600 -0.540 0.000 2.279 127 M HA -0.172 4.307 4.480 -0.002 0.000 0.264 127 M C 1.494 177.371 176.300 -0.705 0.000 1.062 127 M CA 1.444 56.323 55.300 -0.701 0.000 1.099 127 M CB 0.098 32.098 32.600 -1.001 0.000 1.394 127 M HN 0.077 nan 8.290 nan 0.000 0.426 128 H N -0.712 118.069 119.070 -0.481 0.000 2.516 128 H HA 0.075 4.630 4.556 -0.002 0.000 0.284 128 H C 1.904 177.075 175.328 -0.262 0.000 0.999 128 H CA 1.168 56.982 56.048 -0.390 0.000 1.303 128 H CB 0.075 29.512 29.762 -0.542 0.000 1.452 128 H HN 0.536 nan 8.280 nan 0.000 0.530 129 R N 0.750 121.163 120.500 -0.145 0.000 2.237 129 R HA 0.119 4.458 4.340 -0.002 0.000 0.195 129 R C 1.208 177.320 176.300 -0.313 0.000 0.956 129 R CA 0.376 56.393 56.100 -0.138 0.000 1.029 129 R CB 0.295 30.577 30.300 -0.030 0.000 0.972 129 R HN 0.070 nan 8.270 nan 0.000 0.493 130 K N -0.024 120.156 120.400 -0.366 0.000 2.367 130 K HA 0.128 4.447 4.320 -0.002 0.000 0.198 130 K C 0.632 176.943 176.600 -0.482 0.000 1.132 130 K CA 0.419 56.477 56.287 -0.382 0.000 0.941 130 K CB 0.491 32.872 32.500 -0.199 0.000 1.052 130 K HN 0.053 nan 8.250 nan 0.000 0.507 131 D N 1.156 121.303 120.400 -0.421 0.000 2.584 131 D HA 0.040 4.678 4.640 -0.002 0.000 0.254 131 D C 1.960 178.114 176.300 -0.242 0.000 1.085 131 D CA 0.774 54.594 54.000 -0.301 0.000 0.971 131 D CB -0.083 40.552 40.800 -0.276 0.000 1.103 131 D HN -0.041 nan 8.370 nan 0.000 0.453 132 L N -0.072 120.992 121.223 -0.264 0.000 2.313 132 L HA 0.005 4.344 4.340 -0.002 0.000 0.214 132 L C 0.370 177.250 176.870 0.017 0.000 1.119 132 L CA 0.594 55.360 54.840 -0.123 0.000 0.809 132 L CB -0.401 41.558 42.059 -0.166 0.000 0.933 132 L HN 0.245 nan 8.230 nan 0.000 0.449 133 H N -0.181 118.868 119.070 -0.035 0.000 2.958 133 H HA -0.149 4.406 4.556 -0.002 0.000 0.274 133 H C -0.009 175.341 175.328 0.037 0.000 1.184 133 H CA 0.985 57.033 56.048 0.000 0.000 1.143 133 H CB -1.440 28.316 29.762 -0.010 0.000 1.297 133 H HN 0.632 nan 8.280 nan 0.000 0.356 134 D N -0.125 120.359 120.400 0.140 0.000 3.058 134 D HA 0.123 4.762 4.640 -0.002 0.000 0.272 134 D C 0.868 177.280 176.300 0.186 0.000 1.350 134 D CA -0.302 53.792 54.000 0.156 0.000 0.863 134 D CB 0.259 41.151 40.800 0.154 0.000 1.064 134 D HN 0.100 nan 8.370 nan 0.000 0.488 135 D N 1.090 121.589 120.400 0.165 0.000 2.097 135 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 135 D C 2.036 178.440 176.300 0.173 0.000 0.989 135 D CA 1.809 55.926 54.000 0.196 0.000 0.827 135 D CB 0.072 40.953 40.800 0.136 0.000 0.966 135 D HN 0.278 nan 8.370 nan 0.000 0.456 136 A N 0.459 123.342 122.820 0.105 0.000 1.969 136 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 136 A C 1.980 179.604 177.584 0.066 0.000 1.169 136 A CA 1.265 53.339 52.037 0.062 0.000 0.635 136 A CB -0.357 18.669 19.000 0.044 0.000 0.810 136 A HN 0.176 nan 8.150 nan 0.000 0.445 137 E N -1.404 118.850 120.200 0.090 0.000 2.158 137 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 137 E C 1.687 178.344 176.600 0.095 0.000 0.982 137 E CA 0.947 57.394 56.400 0.078 0.000 0.823 137 E CB -0.456 29.291 29.700 0.079 0.000 0.766 137 E HN 0.908 nan 8.360 nan 0.000 0.468 138 W N 1.456 122.689 121.300 -0.110 0.000 2.418 138 W HA -0.006 4.653 4.660 -0.002 0.000 0.292 138 W C 1.994 178.435 176.519 -0.130 0.000 1.213 138 W CA 1.208 58.419 57.345 -0.223 0.000 1.283 138 W CB -0.175 28.922 29.460 -0.605 0.000 1.119 138 W HN -0.088 nan 8.180 nan 0.000 0.542 139 M N 0.152 119.636 119.600 -0.195 0.000 2.254 139 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 139 M C 2.263 178.478 176.300 -0.141 0.000 1.066 139 M CA 1.594 56.689 55.300 -0.342 0.000 1.123 139 M CB -0.756 31.718 32.600 -0.210 0.000 1.388 139 M HN 0.123 nan 8.290 nan 0.000 0.425 140 A N 0.479 123.289 122.820 -0.017 0.000 2.015 140 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 140 A C 2.086 179.766 177.584 0.160 0.000 1.163 140 A CA 1.401 53.502 52.037 0.107 0.000 0.646 140 A CB -0.374 18.689 19.000 0.105 0.000 0.806 140 A HN 0.382 nan 8.150 nan 0.000 0.448 141 K N -0.527 119.894 120.400 0.036 0.000 2.057 141 K HA -0.119 4.199 4.320 -0.002 0.000 0.206 141 K C 2.211 178.866 176.600 0.092 0.000 1.050 141 K CA 1.335 57.646 56.287 0.039 0.000 0.935 141 K CB -0.078 32.424 32.500 0.005 0.000 0.715 141 K HN 0.414 nan 8.250 nan 0.000 0.439 142 Q N 0.259 120.059 119.800 -0.001 0.000 2.119 142 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 142 Q C 2.222 178.434 176.000 0.353 0.000 0.972 142 Q CA 1.038 56.892 55.803 0.084 0.000 0.847 142 Q CB -0.339 28.304 28.738 -0.158 0.000 0.903 142 Q HN 0.146 nan 8.270 nan 0.000 0.433 143 V N 0.127 120.244 119.914 0.339 0.000 2.427 143 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 143 V C 1.853 178.034 176.094 0.145 0.000 1.051 143 V CA 1.444 63.968 62.300 0.374 0.000 1.048 143 V CB -0.708 31.299 31.823 0.308 0.000 0.666 143 V HN 0.228 nan 8.190 nan 0.000 0.456 144 Y N -0.614 119.704 120.300 0.030 0.000 2.352 144 Y HA -0.099 4.450 4.550 -0.002 0.000 0.292 144 Y C 2.139 178.016 175.900 -0.038 0.000 1.136 144 Y CA 1.273 59.343 58.100 -0.050 0.000 1.227 144 Y CB -0.104 38.343 38.460 -0.020 0.000 0.991 144 Y HN 0.166 nan 8.280 nan 0.000 0.545 145 L N -0.355 120.975 121.223 0.179 0.000 2.109 145 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 145 L C 2.029 178.951 176.870 0.087 0.000 1.086 145 L CA 1.498 56.421 54.840 0.138 0.000 0.760 145 L CB -0.338 41.824 42.059 0.173 0.000 0.910 145 L HN 0.206 nan 8.230 nan 0.000 0.437 146 N N -1.310 117.430 118.700 0.067 0.000 2.188 146 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 146 N C 1.707 177.167 175.510 -0.083 0.000 1.018 146 N CA 1.338 54.361 53.050 -0.045 0.000 0.858 146 N CB 0.130 38.498 38.487 -0.198 0.000 0.989 146 N HN 0.153 nan 8.380 nan 0.000 0.426 147 V N 0.118 119.828 119.914 -0.340 0.000 2.343 147 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 147 V C 2.363 178.369 176.094 -0.147 0.000 1.051 147 V CA 1.979 63.955 62.300 -0.539 0.000 1.036 147 V CB -1.211 30.106 31.823 -0.843 0.000 0.654 147 V HN 0.476 nan 8.190 nan 0.000 0.451 148 G N 0.092 108.849 108.800 -0.071 0.000 2.418 148 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 148 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 148 G C 1.429 176.339 174.900 0.017 0.000 1.158 148 G CA 1.171 46.267 45.100 -0.007 0.000 0.771 148 G HN 0.599 nan 8.290 nan 0.000 0.545 149 N N -0.574 118.150 118.700 0.040 0.000 2.142 149 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 149 N C 1.847 177.402 175.510 0.076 0.000 1.023 149 N CA 1.062 54.145 53.050 0.055 0.000 0.852 149 N CB -0.321 38.208 38.487 0.070 0.000 0.998 149 N HN 0.225 nan 8.380 nan 0.000 0.424 150 F N 0.841 120.750 119.950 -0.069 0.000 2.146 150 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 150 F C 1.754 177.515 175.800 -0.065 0.000 1.096 150 F CA 1.067 59.033 58.000 -0.057 0.000 1.275 150 F CB -0.234 38.783 39.000 0.028 0.000 1.008 150 F HN 0.064 nan 8.300 nan 0.000 0.480 151 L N -0.651 120.562 121.223 -0.016 0.000 2.017 151 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 151 L C 2.369 179.148 176.870 -0.152 0.000 1.073 151 L CA 1.100 55.873 54.840 -0.112 0.000 0.745 151 L CB -0.845 41.183 42.059 -0.051 0.000 0.894 151 L HN 0.217 nan 8.230 nan 0.000 0.432 152 L N -0.130 121.034 121.223 -0.098 0.000 2.217 152 L HA 0.003 4.342 4.340 -0.002 0.000 0.211 152 L C 2.256 179.054 176.870 -0.119 0.000 1.107 152 L CA 1.657 56.444 54.840 -0.087 0.000 0.783 152 L CB -0.758 41.274 42.059 -0.045 0.000 0.919 152 L HN 0.125 nan 8.230 nan 0.000 0.442 153 G N -0.732 107.978 108.800 -0.151 0.000 2.414 153 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.215 153 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.215 153 G C 1.538 176.280 174.900 -0.263 0.000 1.188 153 G CA 1.275 46.268 45.100 -0.179 0.000 0.783 153 G HN 0.417 nan 8.290 nan 0.000 0.537 154 V N -1.141 118.515 119.914 -0.430 0.000 2.667 154 V HA 0.226 4.345 4.120 -0.002 0.000 0.252 154 V C 2.818 178.750 176.094 -0.270 0.000 1.065 154 V CA 1.728 63.768 62.300 -0.433 0.000 1.083 154 V CB -0.717 30.715 31.823 -0.652 0.000 0.692 154 V HN 0.383 nan 8.190 nan 0.000 0.468 155 A N 0.645 123.333 122.820 -0.219 0.000 1.968 155 A HA 0.297 4.616 4.320 -0.002 0.000 0.217 155 A C 2.346 179.866 177.584 -0.107 0.000 1.169 155 A CA 1.646 53.594 52.037 -0.147 0.000 0.638 155 A CB -0.739 18.189 19.000 -0.121 0.000 0.812 155 A HN 0.952 nan 8.150 nan 0.000 0.446 156 A N -0.973 121.781 122.820 -0.110 0.000 2.169 156 A HA 0.324 4.642 4.320 -0.002 0.000 0.212 156 A C 1.795 179.331 177.584 -0.080 0.000 1.153 156 A CA 0.525 52.514 52.037 -0.080 0.000 0.756 156 A CB -0.323 18.634 19.000 -0.073 0.000 0.813 156 A HN 0.428 nan 8.150 nan 0.000 0.471 157 L N -1.542 119.616 121.223 -0.108 0.000 2.558 157 L HA 0.193 4.532 4.340 -0.002 0.000 0.225 157 L C 1.595 178.421 176.870 -0.072 0.000 1.128 157 L CA 0.707 55.487 54.840 -0.100 0.000 0.868 157 L CB 0.159 42.133 42.059 -0.142 0.000 1.006 157 L HN 0.558 nan 8.230 nan 0.000 0.454 158 G N -0.117 108.644 108.800 -0.065 0.000 2.131 158 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.223 158 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.223 158 G C -0.250 174.624 174.900 -0.044 0.000 0.990 158 G CA -0.389 44.701 45.100 -0.016 0.000 0.671 158 G HN 0.048 nan 8.290 nan 0.000 0.521 159 L N 0.795 121.926 121.223 -0.154 0.000 2.334 159 L HA 0.701 5.040 4.340 -0.002 0.000 0.270 159 L C -0.034 176.705 176.870 -0.218 0.000 1.018 159 L CA -1.115 53.549 54.840 -0.293 0.000 0.811 159 L CB 1.395 43.278 42.059 -0.293 0.000 1.271 159 L HN 0.055 nan 8.230 nan 0.000 0.443 160 D N 0.904 121.177 120.400 -0.212 0.000 2.181 160 D HA 0.754 5.393 4.640 -0.002 0.000 0.248 160 D C -0.631 175.653 176.300 -0.027 0.000 1.020 160 D CA -0.075 53.837 54.000 -0.146 0.000 0.891 160 D CB 2.404 43.142 40.800 -0.102 0.000 1.187 160 D HN 0.633 nan 8.370 nan 0.000 0.443 161 A N 0.766 123.531 122.820 -0.092 0.000 2.602 161 A HA 0.681 5.000 4.320 -0.002 0.000 0.290 161 A C -1.659 175.924 177.584 -0.002 0.000 1.114 161 A CA -0.705 51.368 52.037 0.060 0.000 0.683 161 A CB 2.002 20.990 19.000 -0.021 0.000 1.281 161 A HN 0.340 nan 8.150 nan 0.000 0.416 162 V N 1.547 121.525 119.914 0.106 0.000 2.655 162 V HA 0.668 4.787 4.120 -0.002 0.000 0.301 162 V C -2.971 173.151 176.094 0.047 0.000 1.082 162 V CA -1.820 60.508 62.300 0.047 0.000 0.899 162 V CB 2.491 34.354 31.823 0.067 0.000 1.014 162 V HN 0.741 nan 8.190 nan 0.000 0.429 163 P HA 0.505 nan 4.420 nan 0.000 0.286 163 P C -0.846 176.456 177.300 0.003 0.000 1.269 163 P CA -0.027 63.062 63.100 -0.018 0.000 0.787 163 P CB 0.921 32.591 31.700 -0.051 0.000 0.920 164 I N 2.631 123.191 120.570 -0.016 0.000 2.406 164 I HA 0.263 4.431 4.170 -0.002 0.000 0.290 164 I C 1.164 177.360 176.117 0.132 0.000 0.999 164 I CA -0.190 61.123 61.300 0.021 0.000 1.124 164 I CB 2.265 40.233 38.000 -0.052 0.000 1.289 164 I HN 0.353 nan 8.210 nan 0.000 0.441 165 E N 3.373 123.683 120.200 0.183 0.000 2.465 165 E HA 0.138 4.487 4.350 -0.002 0.000 0.209 165 E C 1.147 177.789 176.600 0.071 0.000 0.951 165 E CA -0.191 56.341 56.400 0.220 0.000 0.997 165 E CB 0.750 30.550 29.700 0.166 0.000 1.025 165 E HN 0.788 nan 8.360 nan 0.000 0.500 166 G N 1.919 110.755 108.800 0.059 0.000 2.985 166 G HA2 0.348 4.307 3.960 -0.002 0.000 0.282 166 G HA3 0.348 4.307 3.960 -0.002 0.000 0.282 166 G C -0.477 174.132 174.900 -0.486 0.000 0.791 166 G CA 0.002 44.983 45.100 -0.198 0.000 1.934 166 G HN 0.144 nan 8.290 nan 0.000 0.563 167 F N -1.096 118.217 119.950 -1.063 0.000 2.741 167 F HA 0.539 5.065 4.527 -0.002 0.000 0.313 167 F C -1.438 174.023 175.800 -0.566 0.000 1.153 167 F CA -1.736 55.840 58.000 -0.707 0.000 0.931 167 F CB 1.473 40.306 39.000 -0.278 0.000 1.335 167 F HN 0.025 nan 8.300 nan 0.000 0.460 168 D N 1.622 121.950 120.400 -0.120 0.000 2.396 168 D HA 0.406 5.045 4.640 -0.002 0.000 0.225 168 D C 0.941 177.230 176.300 -0.018 0.000 1.121 168 D CA 0.361 54.345 54.000 -0.028 0.000 0.853 168 D CB 1.927 42.839 40.800 0.185 0.000 1.043 168 D HN 0.836 nan 8.370 nan 0.000 0.500 169 A N 3.750 126.420 122.820 -0.249 0.000 1.978 169 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 169 A C 2.058 179.692 177.584 0.083 0.000 1.170 169 A CA 1.831 53.833 52.037 -0.057 0.000 0.636 169 A CB -0.204 18.705 19.000 -0.152 0.000 0.810 169 A HN 0.611 nan 8.150 nan 0.000 0.448 170 A N 0.029 122.880 122.820 0.052 0.000 1.898 170 A HA -0.035 4.283 4.320 -0.002 0.000 0.216 170 A C 2.040 179.679 177.584 0.092 0.000 1.181 170 A CA 1.532 53.609 52.037 0.067 0.000 0.620 170 A CB -0.433 18.597 19.000 0.051 0.000 0.819 170 A HN 0.413 nan 8.150 nan 0.000 0.442 171 I N -0.279 120.357 120.570 0.111 0.000 2.163 171 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 171 I C 2.549 178.754 176.117 0.146 0.000 1.081 171 I CA 1.109 62.478 61.300 0.115 0.000 1.353 171 I CB -1.265 36.810 38.000 0.125 0.000 1.054 171 I HN 0.305 nan 8.210 nan 0.000 0.407 172 L N 0.517 121.869 121.223 0.216 0.000 2.012 172 L HA -0.280 4.059 4.340 -0.002 0.000 0.210 172 L C 2.254 179.293 176.870 0.282 0.000 1.073 172 L CA 1.795 56.801 54.840 0.275 0.000 0.748 172 L CB -0.460 41.785 42.059 0.310 0.000 0.891 172 L HN 0.238 nan 8.230 nan 0.000 0.431 173 D N -0.170 120.356 120.400 0.209 0.000 2.104 173 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 173 D C 2.146 178.530 176.300 0.140 0.000 0.994 173 D CA 1.545 55.646 54.000 0.168 0.000 0.830 173 D CB -0.060 40.812 40.800 0.120 0.000 0.959 173 D HN 0.370 nan 8.370 nan 0.000 0.452 174 A N 0.463 123.343 122.820 0.100 0.000 1.930 174 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 174 A C 2.090 179.684 177.584 0.016 0.000 1.175 174 A CA 1.702 53.771 52.037 0.053 0.000 0.627 174 A CB -0.484 18.540 19.000 0.039 0.000 0.815 174 A HN 0.133 nan 8.150 nan 0.000 0.443 175 E N -0.693 119.512 120.200 0.008 0.000 2.110 175 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 175 E C 0.959 177.342 176.600 -0.362 0.000 0.988 175 E CA 1.356 57.658 56.400 -0.164 0.000 0.804 175 E CB -0.344 29.258 29.700 -0.162 0.000 0.745 175 E HN 0.598 nan 8.360 nan 0.000 0.458 176 F N -0.942 119.009 119.950 0.001 0.000 2.678 176 F HA 0.349 4.875 4.527 -0.002 0.000 0.305 176 F C 1.369 177.161 175.800 -0.013 0.000 1.090 176 F CA 0.340 58.333 58.000 -0.013 0.000 1.272 176 F CB 0.790 39.776 39.000 -0.024 0.000 1.060 176 F HN 0.130 nan 8.300 nan 0.000 0.576 177 G N 1.339 110.202 108.800 0.105 0.000 2.323 177 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.292 177 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.292 177 G C 1.030 175.980 174.900 0.083 0.000 1.040 177 G CA 0.541 45.682 45.100 0.069 0.000 0.942 177 G HN 0.466 nan 8.290 nan 0.000 0.506 178 L N -1.108 120.181 121.223 0.111 0.000 2.141 178 L HA -0.018 4.321 4.340 -0.002 0.000 0.209 178 L C 2.786 179.705 176.870 0.082 0.000 1.094 178 L CA 1.876 56.782 54.840 0.109 0.000 0.763 178 L CB -0.350 41.780 42.059 0.119 0.000 0.908 178 L HN 0.404 nan 8.230 nan 0.000 0.437 179 K N 0.891 121.322 120.400 0.052 0.000 2.032 179 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 179 K C 2.064 178.654 176.600 -0.016 0.000 1.048 179 K CA 1.739 58.034 56.287 0.013 0.000 0.927 179 K CB -0.064 32.447 32.500 0.018 0.000 0.712 179 K HN 0.392 nan 8.250 nan 0.000 0.441 180 E N 0.463 120.662 120.200 -0.000 0.000 2.268 180 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 180 E C 1.268 177.856 176.600 -0.021 0.000 0.995 180 E CA 1.062 57.455 56.400 -0.011 0.000 0.836 180 E CB -0.029 29.673 29.700 0.003 0.000 0.763 180 E HN 0.361 nan 8.360 nan 0.000 0.491 181 K N 0.039 120.435 120.400 -0.006 0.000 2.400 181 K HA 0.093 4.411 4.320 -0.002 0.000 0.194 181 K C 0.806 177.289 176.600 -0.194 0.000 1.033 181 K CA 0.543 56.833 56.287 0.005 0.000 1.021 181 K CB 0.488 33.065 32.500 0.128 0.000 0.808 181 K HN 0.311 nan 8.250 nan 0.000 0.505 182 G N 0.912 109.553 108.800 -0.266 0.000 2.141 182 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.195 182 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.195 182 G C -0.575 173.870 174.900 -0.758 0.000 1.012 182 G CA -0.350 44.449 45.100 -0.503 0.000 0.696 182 G HN 0.208 nan 8.290 nan 0.000 0.508 183 Y N -0.472 119.756 120.300 -0.120 0.000 2.605 183 Y HA 0.760 5.309 4.550 -0.002 0.000 0.343 183 Y C 0.538 176.405 175.900 -0.055 0.000 1.036 183 Y CA -0.458 57.574 58.100 -0.113 0.000 1.065 183 Y CB 2.277 40.645 38.460 -0.153 0.000 1.288 183 Y HN 0.201 nan 8.280 nan 0.000 0.481 184 T N -0.278 114.368 114.554 0.154 0.000 2.952 184 T HA 0.408 4.757 4.350 -0.002 0.000 0.305 184 T C -0.852 173.931 174.700 0.139 0.000 1.064 184 T CA -1.264 60.906 62.100 0.117 0.000 1.008 184 T CB 1.315 70.233 68.868 0.085 0.000 1.078 184 T HN 0.611 nan 8.240 nan 0.000 0.459 185 S N 2.340 118.139 115.700 0.165 0.000 2.523 185 S HA 0.527 4.996 4.470 -0.002 0.000 0.275 185 S C 0.585 175.383 174.600 0.330 0.000 1.281 185 S CA -0.842 57.488 58.200 0.217 0.000 1.050 185 S CB 0.441 63.802 63.200 0.268 0.000 0.937 185 S HN 0.674 nan 8.310 nan 0.000 0.492 186 L N 2.352 123.763 121.223 0.313 0.000 2.588 186 L HA 0.373 4.712 4.340 -0.002 0.000 0.194 186 L C -0.434 176.655 176.870 0.365 0.000 1.070 186 L CA -0.025 55.009 54.840 0.323 0.000 0.852 186 L CB 0.145 42.341 42.059 0.228 0.000 1.199 186 L HN 0.498 nan 8.230 nan 0.000 0.486 187 V N 0.448 120.434 119.914 0.119 0.000 2.789 187 V HA 0.447 4.566 4.120 -0.002 0.000 0.311 187 V C -0.590 175.430 176.094 -0.123 0.000 1.073 187 V CA -0.725 61.549 62.300 -0.043 0.000 0.921 187 V CB 2.648 34.222 31.823 -0.415 0.000 1.009 187 V HN -0.181 nan 8.190 nan 0.000 0.426 188 V N 4.245 123.991 119.914 -0.281 0.000 2.409 188 V HA 0.515 4.634 4.120 -0.002 0.000 0.291 188 V C -0.424 175.600 176.094 -0.116 0.000 1.020 188 V CA -0.523 61.591 62.300 -0.310 0.000 0.848 188 V CB 1.903 33.365 31.823 -0.602 0.000 0.990 188 V HN 0.631 nan 8.190 nan 0.000 0.430 189 V N 7.521 127.438 119.914 0.005 0.000 2.325 189 V HA 0.365 4.483 4.120 -0.002 0.000 0.280 189 V C -2.549 173.577 176.094 0.054 0.000 1.016 189 V CA -1.833 60.519 62.300 0.088 0.000 0.818 189 V CB 1.718 33.714 31.823 0.288 0.000 1.019 189 V HN 0.707 nan 8.190 nan 0.000 0.434 190 P HA 0.349 nan 4.420 nan 0.000 0.280 190 P C -0.813 176.413 177.300 -0.124 0.000 1.244 190 P CA -0.069 62.918 63.100 -0.188 0.000 0.784 190 P CB 1.242 32.732 31.700 -0.351 0.000 0.913 191 V N 2.954 122.771 119.914 -0.162 0.000 2.588 191 V HA 0.900 5.019 4.120 -0.002 0.000 0.304 191 V C 0.631 176.667 176.094 -0.097 0.000 1.042 191 V CA -0.004 62.265 62.300 -0.051 0.000 0.877 191 V CB 1.398 33.212 31.823 -0.015 0.000 0.996 191 V HN 0.885 nan 8.190 nan 0.000 0.425 192 G N 2.982 111.813 108.800 0.052 0.000 2.586 192 G HA2 0.326 4.285 3.960 -0.002 0.000 0.105 192 G HA3 0.326 4.285 3.960 -0.002 0.000 0.105 192 G C -1.394 173.487 174.900 -0.031 0.000 1.129 192 G CA -0.484 44.649 45.100 0.056 0.000 1.127 192 G HN 0.597 nan 8.290 nan 0.000 0.532 193 H N 0.822 120.086 119.070 0.323 0.000 2.679 193 H HA 0.373 4.928 4.556 -0.002 0.000 0.360 193 H C -0.391 175.010 175.328 0.122 0.000 1.105 193 H CA -0.403 55.742 56.048 0.161 0.000 1.196 193 H CB 1.707 31.493 29.762 0.039 0.000 1.636 193 H HN 0.799 nan 8.280 nan 0.000 0.531 194 H N 0.877 119.969 119.070 0.037 0.000 2.671 194 H HA 0.261 4.815 4.556 -0.002 0.000 0.372 194 H C -0.254 175.082 175.328 0.013 0.000 1.227 194 H CA -0.317 55.668 56.048 -0.105 0.000 1.426 194 H CB 0.831 30.520 29.762 -0.121 0.000 1.480 194 H HN 0.540 nan 8.280 nan 0.000 0.611 195 S N 0.253 115.973 115.700 0.033 0.000 2.747 195 S HA 0.283 4.752 4.470 -0.002 0.000 0.300 195 S C 1.232 175.877 174.600 0.075 0.000 1.121 195 S CA -0.357 57.851 58.200 0.012 0.000 0.995 195 S CB 1.138 64.373 63.200 0.057 0.000 1.113 195 S HN 0.474 nan 8.310 nan 0.000 0.547 196 V N 0.523 120.469 119.914 0.052 0.000 3.078 196 V HA -0.031 4.088 4.120 -0.002 0.000 0.265 196 V C 1.488 177.640 176.094 0.096 0.000 1.122 196 V CA 1.174 63.520 62.300 0.077 0.000 1.141 196 V CB -1.380 30.470 31.823 0.045 0.000 0.735 196 V HN 0.837 nan 8.190 nan 0.000 0.498 197 E N 0.576 120.836 120.200 0.100 0.000 2.476 197 E HA 0.047 4.396 4.350 -0.002 0.000 0.191 197 E C 0.237 176.925 176.600 0.148 0.000 1.064 197 E CA 0.038 56.513 56.400 0.125 0.000 0.866 197 E CB -0.183 29.589 29.700 0.119 0.000 0.952 197 E HN 0.592 nan 8.360 nan 0.000 0.492 198 D N 0.909 121.360 120.400 0.086 0.000 2.422 198 D HA 0.021 4.660 4.640 -0.002 0.000 0.227 198 D C 0.851 177.107 176.300 -0.074 0.000 1.190 198 D CA -0.598 53.367 54.000 -0.058 0.000 0.905 198 D CB -0.156 40.610 40.800 -0.057 0.000 1.034 198 D HN -0.006 nan 8.370 nan 0.000 0.507 199 F N 2.453 122.405 119.950 0.004 0.000 2.269 199 F HA -0.028 4.498 4.527 -0.002 0.000 0.301 199 F C 1.615 177.386 175.800 -0.049 0.000 1.082 199 F CA 0.311 58.302 58.000 -0.015 0.000 1.360 199 F CB -0.766 38.236 39.000 0.003 0.000 1.041 199 F HN 0.217 nan 8.300 nan 0.000 0.512 200 N N 0.851 119.275 118.700 -0.461 0.000 2.494 200 N HA 0.021 4.760 4.740 -0.002 0.000 0.182 200 N C 1.751 177.028 175.510 -0.388 0.000 1.076 200 N CA 0.838 53.704 53.050 -0.306 0.000 0.908 200 N CB -0.216 38.066 38.487 -0.341 0.000 0.967 200 N HN 0.382 nan 8.380 nan 0.000 0.449 201 A N -0.907 121.610 122.820 -0.506 0.000 2.014 201 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 201 A C 2.083 179.374 177.584 -0.488 0.000 1.163 201 A CA 1.799 53.319 52.037 -0.861 0.000 0.652 201 A CB -0.699 17.879 19.000 -0.704 0.000 0.808 201 A HN 0.480 nan 8.150 nan 0.000 0.449 202 T N -3.021 111.387 114.554 -0.243 0.000 3.022 202 T HA 0.408 4.757 4.350 -0.002 0.000 0.250 202 T C 0.548 175.196 174.700 -0.086 0.000 1.060 202 T CA -0.271 61.752 62.100 -0.127 0.000 1.013 202 T CB -0.301 68.538 68.868 -0.048 0.000 0.982 202 T HN 0.163 nan 8.240 nan 0.000 0.508 203 L N 3.431 124.607 121.223 -0.078 0.000 2.397 203 L HA 0.365 4.704 4.340 -0.002 0.000 0.271 203 L C -1.756 175.086 176.870 -0.045 0.000 1.148 203 L CA -2.069 52.756 54.840 -0.025 0.000 0.825 203 L CB 0.443 42.523 42.059 0.035 0.000 1.117 203 L HN 0.136 nan 8.230 nan 0.000 0.456 204 P HA 0.080 nan 4.420 nan 0.000 0.271 204 P C -0.936 176.359 177.300 -0.009 0.000 1.218 204 P CA -0.471 62.617 63.100 -0.020 0.000 0.780 204 P CB 0.782 32.477 31.700 -0.009 0.000 0.901 205 K N 1.064 121.458 120.400 -0.009 0.000 2.298 205 K HA 0.291 4.609 4.320 -0.002 0.000 0.280 205 K C -0.165 176.440 176.600 0.009 0.000 1.032 205 K CA -0.137 56.151 56.287 0.003 0.000 0.958 205 K CB 0.280 32.781 32.500 0.002 0.000 0.978 205 K HN 0.373 nan 8.250 nan 0.000 0.472 206 S N 3.747 119.457 115.700 0.016 0.000 2.561 206 S HA 0.560 5.029 4.470 -0.002 0.000 0.303 206 S C -1.299 173.313 174.600 0.020 0.000 1.110 206 S CA -0.911 57.299 58.200 0.018 0.000 1.034 206 S CB 0.648 63.861 63.200 0.021 0.000 1.010 206 S HN 0.562 nan 8.310 nan 0.000 0.482 207 R N 2.447 122.957 120.500 0.017 0.000 2.774 207 R HA 0.465 4.804 4.340 -0.002 0.000 0.272 207 R C -1.382 174.928 176.300 0.016 0.000 1.000 207 R CA -0.928 55.182 56.100 0.018 0.000 0.906 207 R CB 0.734 31.044 30.300 0.017 0.000 1.227 207 R HN 0.507 nan 8.270 nan 0.000 0.468 208 L N 2.932 124.165 121.223 0.017 0.000 2.461 208 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 208 L C -1.690 175.189 176.870 0.014 0.000 1.197 208 L CA -1.372 53.478 54.840 0.016 0.000 0.836 208 L CB -0.585 41.484 42.059 0.017 0.000 1.105 208 L HN 0.409 nan 8.230 nan 0.000 0.477 209 P HA 0.154 nan 4.420 nan 0.000 0.274 209 P C 0.059 177.366 177.300 0.012 0.000 1.237 209 P CA -0.423 62.684 63.100 0.011 0.000 0.793 209 P CB 0.438 32.144 31.700 0.010 0.000 0.977 210 Q N 0.674 120.481 119.800 0.012 0.000 2.364 210 Q HA -0.165 4.174 4.340 -0.002 0.000 0.207 210 Q C 1.225 177.232 176.000 0.012 0.000 0.970 210 Q CA 1.335 57.146 55.803 0.012 0.000 0.888 210 Q CB -0.462 28.283 28.738 0.012 0.000 0.951 210 Q HN 0.581 nan 8.270 nan 0.000 0.469 211 N N -0.774 117.932 118.700 0.011 0.000 2.494 211 N HA -0.063 4.676 4.740 -0.002 0.000 0.182 211 N C 1.162 176.679 175.510 0.011 0.000 1.076 211 N CA 0.829 53.885 53.050 0.010 0.000 0.908 211 N CB 0.107 38.600 38.487 0.009 0.000 0.967 211 N HN 0.223 nan 8.380 nan 0.000 0.449 212 I N -0.602 119.975 120.570 0.012 0.000 3.300 212 I HA -0.014 4.155 4.170 -0.002 0.000 0.279 212 I C 1.607 177.732 176.117 0.014 0.000 1.172 212 I CA 0.921 62.229 61.300 0.012 0.000 1.431 212 I CB 0.045 38.053 38.000 0.012 0.000 1.240 212 I HN 0.307 nan 8.210 nan 0.000 0.453 213 T N -1.310 113.253 114.554 0.015 0.000 3.044 213 T HA 0.255 4.604 4.350 -0.002 0.000 0.250 213 T C 0.366 175.076 174.700 0.017 0.000 1.081 213 T CA 0.094 62.203 62.100 0.016 0.000 1.040 213 T CB 0.154 69.032 68.868 0.018 0.000 0.962 213 T HN 0.031 nan 8.240 nan 0.000 0.506 214 L N 1.504 122.737 121.223 0.016 0.000 2.386 214 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 214 L C -1.267 175.612 176.870 0.015 0.000 0.993 214 L CA -0.422 54.428 54.840 0.016 0.000 0.819 214 L CB 2.433 44.501 42.059 0.016 0.000 1.294 214 L HN 0.033 nan 8.230 nan 0.000 0.414 215 T N 2.294 116.857 114.554 0.016 0.000 2.840 215 T HA 0.361 4.710 4.350 -0.002 0.000 0.287 215 T C -0.827 173.883 174.700 0.015 0.000 0.991 215 T CA -0.567 61.542 62.100 0.015 0.000 0.964 215 T CB 1.386 70.263 68.868 0.015 0.000 0.954 215 T HN 0.465 nan 8.240 nan 0.000 0.438 216 E N 2.339 122.548 120.200 0.014 0.000 2.146 216 E HA 0.530 4.879 4.350 -0.002 0.000 0.282 216 E C 0.075 176.683 176.600 0.013 0.000 0.989 216 E CA -0.650 55.758 56.400 0.014 0.000 0.799 216 E CB 1.162 30.869 29.700 0.013 0.000 1.088 216 E HN 0.537 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.923 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.014 0.000 1.235 217 V CB 0.000 31.832 31.823 0.015 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556