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 3km2_1_S DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 2.961 117.518 114.554 0.006 0.000 2.817 2 T HA 0.438 4.788 4.350 0.000 0.000 0.293 2 T C -0.051 174.652 174.700 0.006 0.000 0.964 2 T CA -0.089 62.015 62.100 0.006 0.000 1.085 2 T CB 0.607 69.478 68.868 0.006 0.000 0.921 2 T HN 0.428 nan 8.240 nan 0.000 0.502 3 K N 3.531 123.935 120.400 0.007 0.000 2.164 3 K HA 0.611 4.931 4.320 0.000 0.000 0.258 3 K C -0.545 176.059 176.600 0.006 0.000 0.951 3 K CA -0.885 55.405 56.287 0.006 0.000 0.844 3 K CB 2.152 34.655 32.500 0.006 0.000 1.099 3 K HN 0.441 nan 8.250 nan 0.000 0.435 4 K N 0.461 120.864 120.400 0.005 0.000 2.426 4 K HA 0.707 5.027 4.320 0.000 0.000 0.251 4 K C -1.336 175.266 176.600 0.003 0.000 0.941 4 K CA -0.757 55.533 56.287 0.005 0.000 0.808 4 K CB 2.448 34.951 32.500 0.005 0.000 1.265 4 K HN 0.807 nan 8.250 nan 0.000 0.432 5 A N 1.194 124.016 122.820 0.004 0.000 2.566 5 A HA 0.816 5.136 4.320 0.000 0.000 0.292 5 A C -1.730 175.858 177.584 0.006 0.000 1.112 5 A CA -0.693 51.345 52.037 0.002 0.000 0.707 5 A CB 1.950 20.948 19.000 -0.003 0.000 1.302 5 A HN 0.409 nan 8.150 nan 0.000 0.409 6 V N -0.642 119.275 119.914 0.004 0.000 3.078 6 V HA 0.920 5.040 4.120 0.000 0.000 0.311 6 V C -0.829 175.270 176.094 0.008 0.000 1.138 6 V CA 0.115 62.420 62.300 0.009 0.000 1.007 6 V CB 2.105 33.932 31.823 0.006 0.000 1.045 6 V HN 2.197 nan 8.190 nan 0.000 0.432 7 A N 3.770 126.599 122.820 0.016 0.000 2.398 7 A HA 0.808 5.128 4.320 0.000 0.000 0.301 7 A C -1.490 176.103 177.584 0.014 0.000 1.041 7 A CA -0.464 51.580 52.037 0.013 0.000 0.711 7 A CB 1.959 20.971 19.000 0.021 0.000 1.240 7 A HN 1.036 nan 8.150 nan 0.000 0.420 8 V N 3.506 123.423 119.914 0.004 0.000 2.347 8 V HA 0.320 4.440 4.120 0.000 0.000 0.280 8 V C -0.698 175.395 176.094 -0.002 0.000 1.021 8 V CA -0.403 61.898 62.300 0.001 0.000 0.847 8 V CB 0.924 32.745 31.823 -0.004 0.000 0.990 8 V HN 0.716 nan 8.190 nan 0.000 0.444 9 L N 6.743 127.967 121.223 0.002 0.000 2.290 9 L HA 0.542 4.882 4.340 0.000 0.000 0.284 9 L C 0.280 177.140 176.870 -0.017 0.000 1.078 9 L CA 0.458 55.295 54.840 -0.005 0.000 0.815 9 L CB 0.668 42.734 42.059 0.012 0.000 1.162 9 L HN 0.583 nan 8.230 nan 0.000 0.435 10 K N 1.388 121.774 120.400 -0.024 0.000 2.509 10 K HA 0.917 5.237 4.320 0.000 0.000 0.266 10 K C -0.453 176.129 176.600 -0.030 0.000 0.987 10 K CA -0.978 55.294 56.287 -0.025 0.000 0.868 10 K CB 2.788 35.276 32.500 -0.020 0.000 1.421 10 K HN 0.688 nan 8.250 nan 0.000 0.444 11 G N 0.023 108.807 108.800 -0.027 0.000 2.490 11 G HA2 0.047 4.007 3.960 0.000 0.000 0.308 11 G HA3 0.047 4.007 3.960 0.000 0.000 0.308 11 G C -0.877 174.012 174.900 -0.019 0.000 1.286 11 G CA -0.603 44.481 45.100 -0.027 0.000 0.825 11 G HN 0.433 nan 8.290 nan 0.000 0.479 12 N N 0.559 119.249 118.700 -0.015 0.000 2.471 12 N HA 0.159 4.899 4.740 0.000 0.000 0.205 12 N C 0.590 176.097 175.510 -0.005 0.000 1.251 12 N CA 0.780 53.825 53.050 -0.008 0.000 0.843 12 N CB -0.059 38.426 38.487 -0.003 0.000 1.044 12 N HN 0.679 nan 8.380 nan 0.000 0.461 13 S N -1.631 114.063 115.700 -0.009 0.000 2.851 13 S HA 0.394 4.864 4.470 0.000 0.000 0.313 13 S C 0.258 174.851 174.600 -0.012 0.000 1.163 13 S CA -0.804 57.392 58.200 -0.007 0.000 0.850 13 S CB 1.072 64.269 63.200 -0.005 0.000 1.245 13 S HN -0.087 nan 8.310 nan 0.000 0.558 14 N N 0.307 118.999 118.700 -0.013 0.000 2.313 14 N HA 0.235 4.975 4.740 0.000 0.000 0.207 14 N C -0.648 174.846 175.510 -0.026 0.000 1.141 14 N CA 0.106 53.147 53.050 -0.016 0.000 0.830 14 N CB 0.229 38.709 38.487 -0.012 0.000 1.008 14 N HN 0.379 nan 8.380 nan 0.000 0.481 15 V N 1.102 120.997 119.914 -0.032 0.000 2.432 15 V HA 0.233 4.353 4.120 0.000 0.000 0.271 15 V C 0.373 176.441 176.094 -0.042 0.000 1.046 15 V CA -0.179 62.092 62.300 -0.048 0.000 0.945 15 V CB 1.196 32.983 31.823 -0.061 0.000 0.992 15 V HN 0.087 nan 8.190 nan 0.000 0.471 16 E N 2.171 122.344 120.200 -0.044 0.000 2.392 16 E HA 0.851 5.201 4.350 0.000 0.000 0.269 16 E C -0.103 176.474 176.600 -0.040 0.000 0.924 16 E CA -0.544 55.835 56.400 -0.035 0.000 0.784 16 E CB 2.628 32.311 29.700 -0.028 0.000 1.292 16 E HN 0.873 nan 8.360 nan 0.000 0.447 17 G N -0.324 108.458 108.800 -0.029 0.000 2.451 17 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 17 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 17 G C -1.774 173.117 174.900 -0.015 0.000 1.427 17 G CA -0.522 44.560 45.100 -0.031 0.000 0.792 17 G HN 0.332 nan 8.290 nan 0.000 0.498 18 V N -0.491 119.413 119.914 -0.016 0.000 2.735 18 V HA 0.777 4.897 4.120 0.000 0.000 0.310 18 V C -0.491 175.608 176.094 0.008 0.000 1.061 18 V CA -0.737 61.562 62.300 -0.002 0.000 0.913 18 V CB 1.893 33.712 31.823 -0.008 0.000 1.005 18 V HN 0.759 nan 8.190 nan 0.000 0.428 19 V N 2.764 122.698 119.914 0.033 0.000 2.577 19 V HA 0.626 4.746 4.120 0.000 0.000 0.303 19 V C -0.001 176.120 176.094 0.046 0.000 1.042 19 V CA -0.460 61.875 62.300 0.058 0.000 0.872 19 V CB 2.289 34.200 31.823 0.146 0.000 0.998 19 V HN 1.039 nan 8.190 nan 0.000 0.423 20 T N 3.261 117.837 114.554 0.035 0.000 2.855 20 T HA 0.875 5.225 4.350 0.000 0.000 0.281 20 T C -0.942 173.779 174.700 0.035 0.000 1.007 20 T CA -0.621 61.495 62.100 0.028 0.000 1.009 20 T CB 1.543 70.420 68.868 0.015 0.000 0.983 20 T HN 0.230 nan 8.240 nan 0.000 0.455 21 L N 2.527 123.767 121.223 0.028 0.000 2.354 21 L HA 0.833 5.173 4.340 0.000 0.000 0.269 21 L C 0.102 176.983 176.870 0.019 0.000 1.005 21 L CA -0.519 54.339 54.840 0.029 0.000 0.819 21 L CB 2.389 44.464 42.059 0.027 0.000 1.311 21 L HN 1.089 nan 8.230 nan 0.000 0.423 22 S N 1.268 116.980 115.700 0.020 0.000 2.537 22 S HA 0.892 5.362 4.470 0.000 0.000 0.270 22 S C -1.243 173.367 174.600 0.017 0.000 1.142 22 S CA -0.766 57.443 58.200 0.015 0.000 0.870 22 S CB 2.127 65.335 63.200 0.013 0.000 1.112 22 S HN 0.720 nan 8.310 nan 0.000 0.466 23 Q N 0.476 120.285 119.800 0.014 0.000 2.534 23 Q HA 0.617 4.957 4.340 0.000 0.000 0.290 23 Q C -2.306 173.701 176.000 0.013 0.000 0.991 23 Q CA -0.915 54.897 55.803 0.015 0.000 0.783 23 Q CB 1.834 30.583 28.738 0.018 0.000 1.470 23 Q HN 0.681 nan 8.270 nan 0.000 0.406 24 D N 2.482 122.889 120.400 0.012 0.000 2.549 24 D HA 0.304 4.944 4.640 0.000 0.000 0.251 24 D C -0.728 175.579 176.300 0.011 0.000 1.153 24 D CA -0.161 53.846 54.000 0.011 0.000 0.861 24 D CB 1.152 41.957 40.800 0.009 0.000 1.207 24 D HN 0.683 nan 8.370 nan 0.000 0.543 25 D N 1.652 122.059 120.400 0.011 0.000 3.555 25 D HA -0.246 4.394 4.640 0.000 0.000 0.215 25 D C 0.581 176.890 176.300 0.014 0.000 1.480 25 D CA 0.451 54.458 54.000 0.012 0.000 1.126 25 D CB -0.693 40.113 40.800 0.010 0.000 0.676 25 D HN 0.580 nan 8.370 nan 0.000 0.824 26 D N 1.212 121.620 120.400 0.014 0.000 2.378 26 D HA 0.156 4.796 4.640 0.000 0.000 0.227 26 D C 1.076 177.386 176.300 0.016 0.000 1.012 26 D CA 1.230 55.240 54.000 0.016 0.000 0.905 26 D CB -0.437 40.371 40.800 0.014 0.000 0.895 26 D HN 0.568 nan 8.370 nan 0.000 0.532 27 G N 0.270 109.079 108.800 0.015 0.000 2.794 27 G HA2 0.198 4.158 3.960 0.000 0.000 0.249 27 G HA3 0.198 4.158 3.960 0.000 0.000 0.249 27 G C -2.252 172.660 174.900 0.019 0.000 1.236 27 G CA -0.876 44.233 45.100 0.015 0.000 0.880 27 G HN 0.181 nan 8.290 nan 0.000 0.586 28 P HA 0.290 nan 4.420 nan 0.000 0.276 28 P C -0.196 177.119 177.300 0.025 0.000 1.252 28 P CA -0.243 62.871 63.100 0.023 0.000 0.802 28 P CB 0.878 32.591 31.700 0.022 0.000 1.035 29 T N 1.023 115.596 114.554 0.031 0.000 2.767 29 T HA 0.349 4.699 4.350 0.000 0.000 0.288 29 T C -0.111 174.610 174.700 0.036 0.000 0.963 29 T CA -0.222 61.897 62.100 0.033 0.000 1.019 29 T CB -0.019 68.872 68.868 0.037 0.000 0.923 29 T HN 0.214 nan 8.240 nan 0.000 0.468 30 T N 3.203 117.776 114.554 0.032 0.000 2.767 30 T HA 0.453 4.803 4.350 0.000 0.000 0.288 30 T C -0.117 174.608 174.700 0.041 0.000 0.963 30 T CA -0.512 61.607 62.100 0.032 0.000 1.019 30 T CB 0.751 69.632 68.868 0.023 0.000 0.923 30 T HN 0.317 nan 8.240 nan 0.000 0.468 31 V N 5.276 125.222 119.914 0.053 0.000 2.350 31 V HA 0.342 4.462 4.120 0.000 0.000 0.285 31 V C -0.214 175.909 176.094 0.048 0.000 1.014 31 V CA -1.066 61.278 62.300 0.073 0.000 0.831 31 V CB 1.232 33.134 31.823 0.132 0.000 1.000 31 V HN 0.799 nan 8.190 nan 0.000 0.433 32 N N 4.181 122.900 118.700 0.031 0.000 2.426 32 N HA 0.423 5.163 4.740 0.000 0.000 0.257 32 N C -0.740 174.760 175.510 -0.018 0.000 1.002 32 N CA -0.206 52.844 53.050 -0.000 0.000 0.942 32 N CB 2.367 40.852 38.487 -0.002 0.000 1.112 32 N HN 0.363 nan 8.380 nan 0.000 0.499 33 V N 2.707 122.576 119.914 -0.075 0.000 2.435 33 V HA 0.439 4.559 4.120 0.000 0.000 0.290 33 V C 0.397 176.411 176.094 -0.133 0.000 1.030 33 V CA -0.709 61.503 62.300 -0.147 0.000 0.881 33 V CB 1.753 33.356 31.823 -0.367 0.000 0.983 33 V HN 0.552 nan 8.190 nan 0.000 0.445 34 R N 5.006 125.442 120.500 -0.106 0.000 2.507 34 R HA 0.658 4.998 4.340 0.000 0.000 0.298 34 R C -1.732 174.512 176.300 -0.093 0.000 1.087 34 R CA -0.400 55.643 56.100 -0.094 0.000 0.917 34 R CB 1.128 31.393 30.300 -0.060 0.000 1.173 34 R HN 0.740 nan 8.270 nan 0.000 0.472 35 I N 3.323 123.823 120.570 -0.116 0.000 2.498 35 I HA 0.340 4.510 4.170 0.000 0.000 0.290 35 I C 0.119 176.176 176.117 -0.099 0.000 1.032 35 I CA -0.789 60.445 61.300 -0.109 0.000 1.073 35 I CB 2.488 40.398 38.000 -0.149 0.000 1.251 35 I HN 0.605 nan 8.210 nan 0.000 0.426 36 T N 0.540 115.047 114.554 -0.079 0.000 2.932 36 T HA 0.689 5.039 4.350 0.000 0.000 0.289 36 T C 0.680 175.338 174.700 -0.070 0.000 1.039 36 T CA -0.006 62.053 62.100 -0.068 0.000 1.024 36 T CB 1.863 70.703 68.868 -0.047 0.000 1.090 36 T HN 1.074 nan 8.240 nan 0.000 0.496 37 G N 0.602 109.366 108.800 -0.060 0.000 2.157 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.248 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.248 37 G C -0.048 174.815 174.900 -0.063 0.000 0.979 37 G CA 0.078 45.148 45.100 -0.049 0.000 0.650 37 G HN 0.890 nan 8.290 nan 0.000 0.529 38 L N 0.750 121.908 121.223 -0.108 0.000 2.453 38 L HA 0.616 4.956 4.340 0.000 0.000 0.261 38 L C 1.318 178.178 176.870 -0.015 0.000 1.179 38 L CA -0.216 54.523 54.840 -0.168 0.000 0.813 38 L CB 0.871 42.691 42.059 -0.398 0.000 1.110 38 L HN 0.334 nan 8.230 nan 0.000 0.466 39 A N 3.115 126.003 122.820 0.114 0.000 2.425 39 A HA 0.458 4.778 4.320 0.000 0.000 0.249 39 A C -2.275 175.446 177.584 0.228 0.000 1.084 39 A CA -1.207 50.930 52.037 0.166 0.000 0.781 39 A CB -0.383 18.721 19.000 0.175 0.000 1.019 39 A HN 0.412 nan 8.150 nan 0.000 0.490 40 P HA 0.425 nan 4.420 nan 0.000 0.266 40 P C 0.680 178.036 177.300 0.094 0.000 1.195 40 P CA 1.409 64.566 63.100 0.095 0.000 0.768 40 P CB 0.741 32.469 31.700 0.048 0.000 0.838 41 G N 0.912 109.765 108.800 0.087 0.000 2.298 41 G HA2 0.068 4.028 3.960 0.000 0.000 0.309 41 G HA3 0.068 4.028 3.960 0.000 0.000 0.309 41 G C -1.902 173.017 174.900 0.033 0.000 1.279 41 G CA -0.935 44.179 45.100 0.024 0.000 1.042 41 G HN 0.470 nan 8.290 nan 0.000 0.480 42 L N 1.490 122.674 121.223 -0.066 0.000 2.334 42 L HA 0.696 5.036 4.340 0.000 0.000 0.277 42 L C 0.301 177.048 176.870 -0.205 0.000 1.075 42 L CA -0.277 54.537 54.840 -0.044 0.000 0.804 42 L CB 1.285 43.331 42.059 -0.023 0.000 1.174 42 L HN 0.625 nan 8.230 nan 0.000 0.438 43 H N 1.188 120.280 119.070 0.037 0.000 2.865 43 H HA 0.360 4.916 4.556 0.000 0.000 0.362 43 H C -0.193 175.181 175.328 0.077 0.000 1.114 43 H CA -0.777 55.309 56.048 0.063 0.000 1.208 43 H CB 1.953 31.745 29.762 0.050 0.000 1.727 43 H HN 0.724 nan 8.280 nan 0.000 0.534 44 G N 1.665 110.585 108.800 0.201 0.000 2.398 44 G HA2 0.250 4.210 3.960 0.000 0.000 0.246 44 G HA3 0.250 4.210 3.960 0.000 0.000 0.246 44 G C -1.028 173.900 174.900 0.046 0.000 1.289 44 G CA 0.058 45.193 45.100 0.059 0.000 0.869 44 G HN 0.364 nan 8.290 nan 0.000 0.543 45 F N 3.092 122.770 119.950 -0.453 0.000 2.659 45 F HA 0.498 5.025 4.527 0.000 0.000 0.342 45 F C -0.473 175.108 175.800 -0.366 0.000 1.168 45 F CA -1.004 56.832 58.000 -0.272 0.000 1.003 45 F CB 1.072 40.010 39.000 -0.102 0.000 1.267 45 F HN 0.610 nan 8.300 nan 0.000 0.463 46 H N 4.322 123.263 119.070 -0.214 0.000 2.865 46 H HA 0.534 5.090 4.556 0.000 0.000 0.372 46 H C -1.372 173.827 175.328 -0.214 0.000 1.173 46 H CA -1.204 54.700 56.048 -0.241 0.000 1.147 46 H CB 2.540 32.086 29.762 -0.359 0.000 1.805 46 H HN 0.640 nan 8.280 nan 0.000 0.553 47 L N 3.202 124.410 121.223 -0.024 0.000 2.261 47 L HA 0.252 4.592 4.340 0.000 0.000 0.289 47 L C -0.366 176.582 176.870 0.129 0.000 1.059 47 L CA -0.224 54.619 54.840 0.004 0.000 0.816 47 L CB -0.140 41.901 42.059 -0.031 0.000 1.191 47 L HN 0.634 nan 8.230 nan 0.000 0.431 48 H N 2.831 121.892 119.070 -0.015 0.000 2.499 48 H HA 0.086 4.642 4.556 -0.000 0.000 0.352 48 H C 0.138 175.427 175.328 -0.065 0.000 1.237 48 H CA -0.474 55.598 56.048 0.039 0.000 1.343 48 H CB 1.615 31.422 29.762 0.075 0.000 1.578 48 H HN 0.665 nan 8.280 nan 0.000 0.577 49 E N 0.549 120.735 120.200 -0.023 0.000 2.077 49 E HA -0.129 4.221 4.350 0.000 0.000 0.193 49 E C -0.493 175.834 176.600 -0.455 0.000 0.989 49 E CA 1.237 57.444 56.400 -0.323 0.000 0.800 49 E CB 0.317 29.585 29.700 -0.720 0.000 0.746 49 E HN 0.321 nan 8.360 nan 0.000 0.452 50 Y N -1.822 118.513 120.300 0.058 0.000 2.485 50 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 50 Y C 0.838 176.736 175.900 -0.003 0.000 0.998 50 Y CA -0.900 57.211 58.100 0.018 0.000 1.059 50 Y CB 1.927 40.406 38.460 0.031 0.000 1.234 50 Y HN -0.127 nan 8.280 nan 0.000 0.461 51 G N 0.681 109.572 108.800 0.152 0.000 3.379 51 G HA2 -0.024 3.936 3.960 0.000 0.000 0.253 51 G HA3 -0.024 3.936 3.960 0.000 0.000 0.253 51 G C -0.452 174.482 174.900 0.058 0.000 1.262 51 G CA -0.100 45.039 45.100 0.065 0.000 0.959 51 G HN 0.479 nan 8.290 nan 0.000 0.524 52 D N 0.799 121.251 120.400 0.087 0.000 2.280 52 D HA 0.261 4.901 4.640 0.000 0.000 0.243 52 D C 1.105 177.421 176.300 0.027 0.000 1.129 52 D CA -0.202 53.820 54.000 0.037 0.000 0.848 52 D CB 1.310 42.115 40.800 0.008 0.000 1.107 52 D HN 0.074 nan 8.370 nan 0.000 0.471 53 T N -0.539 114.019 114.554 0.007 0.000 3.182 53 T HA 0.051 4.401 4.350 0.000 0.000 0.277 53 T C 1.586 176.283 174.700 -0.005 0.000 1.013 53 T CA 0.138 62.237 62.100 -0.001 0.000 0.900 53 T CB -0.077 68.786 68.868 -0.008 0.000 1.098 53 T HN 0.364 nan 8.240 nan 0.000 0.543 54 T N 0.987 115.537 114.554 -0.006 0.000 2.580 54 T HA -0.188 4.162 4.350 0.000 0.000 0.265 54 T C 1.288 175.984 174.700 -0.006 0.000 1.063 54 T CA 1.589 63.684 62.100 -0.009 0.000 1.170 54 T CB -0.754 68.106 68.868 -0.014 0.000 0.863 54 T HN 0.428 nan 8.240 nan 0.000 0.418 55 N N 2.176 120.874 118.700 -0.003 0.000 3.324 55 N HA 0.396 5.136 4.740 0.000 0.000 0.302 55 N C 0.771 176.281 175.510 0.001 0.000 1.360 55 N CA 0.751 53.800 53.050 -0.000 0.000 1.190 55 N CB -0.546 37.943 38.487 0.003 0.000 1.462 55 N HN 0.807 nan 8.380 nan 0.000 0.532 56 G N 0.534 109.332 108.800 -0.004 0.000 2.552 56 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 56 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 56 G C 0.956 175.847 174.900 -0.015 0.000 1.234 56 G CA 0.080 45.174 45.100 -0.009 0.000 0.944 56 G HN 0.483 nan 8.290 nan 0.000 0.568 57 c N 0.931 119.516 118.600 -0.025 0.000 2.539 57 c HA 0.222 4.792 4.570 0.000 0.000 0.268 57 c C 2.996 177.069 174.090 -0.027 0.000 1.395 57 c CA 1.368 57.666 56.329 -0.051 0.000 1.757 57 c CB -1.108 41.347 42.510 -0.091 0.000 1.851 57 c HN 0.536 nan 8.230 nan 0.000 0.545 58 M N 0.940 120.545 119.600 0.009 0.000 2.254 58 M HA -0.051 4.429 4.480 0.000 0.000 0.265 58 M C 2.120 178.460 176.300 0.067 0.000 1.066 58 M CA 1.335 56.661 55.300 0.043 0.000 1.123 58 M CB -1.359 31.265 32.600 0.040 0.000 1.388 58 M HN 0.323 nan 8.290 nan 0.000 0.425 59 S N 0.140 115.870 115.700 0.049 0.000 2.547 59 S HA -0.062 4.408 4.470 0.000 0.000 0.235 59 S C 1.734 176.412 174.600 0.129 0.000 0.980 59 S CA 1.332 59.569 58.200 0.062 0.000 0.941 59 S CB -0.955 62.260 63.200 0.025 0.000 0.763 59 S HN 0.655 nan 8.310 nan 0.000 0.532 60 T N -0.947 113.687 114.554 0.133 0.000 3.113 60 T HA 0.443 4.793 4.350 0.000 0.000 0.256 60 T C 1.291 176.182 174.700 0.318 0.000 1.131 60 T CA 0.411 62.627 62.100 0.194 0.000 1.074 60 T CB -0.544 68.360 68.868 0.060 0.000 0.944 60 T HN 0.697 nan 8.240 nan 0.000 0.516 61 G N 1.344 110.334 108.800 0.316 0.000 2.542 61 G HA2 0.192 4.152 3.960 0.000 0.000 0.235 61 G HA3 0.192 4.152 3.960 0.000 0.000 0.235 61 G C 0.110 175.161 174.900 0.252 0.000 1.286 61 G CA -0.258 45.024 45.100 0.303 0.000 0.904 61 G HN 1.127 nan 8.290 nan 0.000 0.577 62 A N -1.167 121.689 122.820 0.060 0.000 2.336 62 A HA 0.769 5.089 4.320 0.000 0.000 0.291 62 A C 0.428 177.865 177.584 -0.245 0.000 1.266 62 A CA 0.252 52.212 52.037 -0.128 0.000 0.891 62 A CB 0.093 18.961 19.000 -0.221 0.000 1.366 62 A HN 1.039 nan 8.150 nan 0.000 0.507 63 H N -0.895 117.869 119.070 -0.511 0.000 2.848 63 H HA 0.146 4.702 4.556 0.000 0.000 0.341 63 H C -0.535 174.618 175.328 -0.293 0.000 1.060 63 H CA -0.330 55.425 56.048 -0.488 0.000 1.444 63 H CB 0.353 29.884 29.762 -0.385 0.000 1.446 63 H HN 0.483 nan 8.280 nan 0.000 0.583 64 F N 3.525 123.380 119.950 -0.158 0.000 2.593 64 F HA -0.073 4.454 4.527 -0.000 0.000 0.393 64 F C 0.231 175.956 175.800 -0.124 0.000 1.037 64 F CA -0.169 57.741 58.000 -0.151 0.000 1.195 64 F CB -0.052 38.893 39.000 -0.092 0.000 1.034 64 F HN 0.504 nan 8.300 nan 0.000 0.552 65 N N 7.741 126.128 118.700 -0.522 0.000 2.711 65 N HA 0.342 5.082 4.740 0.000 0.000 0.263 65 N C -2.213 173.028 175.510 -0.449 0.000 1.667 65 N CA -1.628 51.157 53.050 -0.441 0.000 0.785 65 N CB 0.622 38.904 38.487 -0.341 0.000 1.231 65 N HN 0.189 nan 8.380 nan 0.000 0.503 66 P HA 0.022 nan 4.420 nan 0.000 0.218 66 P C 0.325 177.500 177.300 -0.209 0.000 1.149 66 P CA 1.018 63.870 63.100 -0.414 0.000 0.817 66 P CB 0.373 31.801 31.700 -0.452 0.000 0.785 67 N N -0.350 118.244 118.700 -0.177 0.000 2.322 67 N HA 0.039 4.779 4.740 0.000 0.000 0.194 67 N C -0.137 175.336 175.510 -0.061 0.000 1.126 67 N CA 0.066 53.059 53.050 -0.095 0.000 0.845 67 N CB -0.244 38.198 38.487 -0.076 0.000 0.976 67 N HN 0.160 nan 8.380 nan 0.000 0.475 68 K N 0.715 121.075 120.400 -0.067 0.000 3.278 68 K HA -0.184 4.136 4.320 0.000 0.000 0.270 68 K C -0.278 176.326 176.600 0.007 0.000 0.955 68 K CA 0.528 56.796 56.287 -0.032 0.000 0.723 68 K CB -1.628 30.852 32.500 -0.034 0.000 1.382 68 K HN 0.305 nan 8.250 nan 0.000 0.461 69 L N -0.723 120.528 121.223 0.047 0.000 2.491 69 L HA 0.444 4.784 4.340 0.000 0.000 0.264 69 L C 1.338 178.246 176.870 0.064 0.000 1.053 69 L CA -0.980 53.878 54.840 0.029 0.000 0.858 69 L CB 0.951 42.996 42.059 -0.022 0.000 1.519 69 L HN 0.242 nan 8.230 nan 0.000 0.508 70 T N -3.889 110.626 114.554 -0.064 0.000 2.936 70 T HA 0.288 4.638 4.350 0.000 0.000 0.282 70 T C -0.313 174.086 174.700 -0.502 0.000 1.003 70 T CA -0.578 61.446 62.100 -0.126 0.000 1.005 70 T CB 1.097 69.931 68.868 -0.056 0.000 1.097 70 T HN 0.482 nan 8.240 nan 0.000 0.532 71 H N -0.707 118.013 119.070 -0.585 0.000 2.897 71 H HA 0.522 5.078 4.556 0.000 0.000 0.347 71 H C 0.486 175.638 175.328 -0.294 0.000 1.068 71 H CA 1.604 57.302 56.048 -0.584 0.000 1.426 71 H CB -0.121 29.513 29.762 -0.213 0.000 1.410 71 H HN 1.061 nan 8.280 nan 0.000 0.597 72 G N 1.487 109.823 108.800 -0.773 0.000 2.749 72 G HA2 0.593 4.553 3.960 0.000 0.000 0.300 72 G HA3 0.593 4.553 3.960 0.000 0.000 0.300 72 G C -1.359 173.267 174.900 -0.456 0.000 1.352 72 G CA -0.396 44.430 45.100 -0.457 0.000 0.789 72 G HN 0.871 nan 8.290 nan 0.000 0.509 73 A N -0.358 122.334 122.820 -0.214 0.000 2.257 73 A HA 0.760 5.080 4.320 0.000 0.000 0.289 73 A C -1.325 176.207 177.584 -0.088 0.000 1.095 73 A CA -1.128 50.839 52.037 -0.117 0.000 0.836 73 A CB 0.731 19.701 19.000 -0.051 0.000 1.111 73 A HN 0.319 nan 8.150 nan 0.000 0.497 74 P HA -0.070 nan 4.420 nan 0.000 0.218 74 P C 1.293 178.583 177.300 -0.017 0.000 1.148 74 P CA 1.866 64.959 63.100 -0.011 0.000 0.822 74 P CB 0.159 31.873 31.700 0.023 0.000 0.784 75 G N -1.640 107.149 108.800 -0.017 0.000 2.985 75 G HA2 -0.033 3.927 3.960 0.000 0.000 0.209 75 G HA3 -0.033 3.927 3.960 0.000 0.000 0.209 75 G C 0.232 175.117 174.900 -0.026 0.000 1.165 75 G CA -0.040 45.051 45.100 -0.015 0.000 0.776 75 G HN 0.180 nan 8.290 nan 0.000 0.541 76 D N -0.184 120.190 120.400 -0.043 0.000 2.360 76 D HA 0.239 4.879 4.640 0.000 0.000 0.242 76 D C 1.216 177.486 176.300 -0.050 0.000 1.184 76 D CA -0.235 53.734 54.000 -0.052 0.000 0.930 76 D CB 1.154 41.907 40.800 -0.078 0.000 1.161 76 D HN -0.030 nan 8.370 nan 0.000 0.447 77 E N -0.060 120.111 120.200 -0.047 0.000 2.086 77 E HA 0.127 4.477 4.350 0.000 0.000 0.190 77 E C 0.146 176.714 176.600 -0.054 0.000 0.975 77 E CA 0.536 56.911 56.400 -0.042 0.000 0.813 77 E CB 0.160 29.840 29.700 -0.033 0.000 0.768 77 E HN 0.395 nan 8.360 nan 0.000 0.457 78 I N 2.765 123.294 120.570 -0.068 0.000 2.306 78 I HA 0.313 4.483 4.170 0.000 0.000 0.288 78 I C -0.501 175.532 176.117 -0.140 0.000 1.036 78 I CA -0.321 60.927 61.300 -0.087 0.000 1.221 78 I CB 0.373 38.327 38.000 -0.076 0.000 1.385 78 I HN 0.020 nan 8.210 nan 0.000 0.472 79 R N 2.887 123.294 120.500 -0.155 0.000 2.664 79 R HA 0.456 4.796 4.340 0.000 0.000 0.266 79 R C -1.268 174.938 176.300 -0.156 0.000 1.046 79 R CA -1.077 54.882 56.100 -0.235 0.000 0.885 79 R CB 0.934 31.127 30.300 -0.178 0.000 1.254 79 R HN 0.379 nan 8.270 nan 0.000 0.465 80 H N 0.253 119.280 119.070 -0.071 0.000 2.790 80 H HA 0.200 4.756 4.556 0.000 0.000 0.358 80 H C 1.157 176.446 175.328 -0.064 0.000 1.103 80 H CA 0.187 56.198 56.048 -0.063 0.000 1.426 80 H CB 1.370 31.139 29.762 0.010 0.000 1.424 80 H HN 0.822 nan 8.280 nan 0.000 0.599 81 A N 2.813 125.648 122.820 0.025 0.000 2.024 81 A HA -0.136 4.184 4.320 0.000 0.000 0.220 81 A C 2.349 180.017 177.584 0.139 0.000 1.164 81 A CA 1.623 53.677 52.037 0.028 0.000 0.643 81 A CB -0.779 18.163 19.000 -0.096 0.000 0.806 81 A HN 0.876 nan 8.150 nan 0.000 0.451 82 G N -0.774 108.131 108.800 0.174 0.000 3.088 82 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 82 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 82 G C -0.474 174.474 174.900 0.080 0.000 1.173 82 G CA -0.034 45.156 45.100 0.151 0.000 0.779 82 G HN 0.329 nan 8.290 nan 0.000 0.540 83 D N 0.989 121.439 120.400 0.084 0.000 2.402 83 D HA 0.204 4.844 4.640 0.000 0.000 0.235 83 D C 1.294 177.657 176.300 0.105 0.000 1.226 83 D CA -0.053 53.998 54.000 0.084 0.000 0.918 83 D CB 1.303 42.059 40.800 -0.074 0.000 1.043 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 L N 1.073 122.393 121.223 0.162 0.000 2.585 84 L HA 0.236 4.576 4.340 0.000 0.000 0.226 84 L C 1.515 178.484 176.870 0.166 0.000 1.113 84 L CA 0.023 54.951 54.840 0.146 0.000 0.876 84 L CB -0.173 41.983 42.059 0.162 0.000 1.072 84 L HN 0.561 nan 8.230 nan 0.000 0.468 85 G N 0.679 109.587 108.800 0.181 0.000 2.503 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 85 G C -0.458 174.525 174.900 0.138 0.000 1.179 85 G CA -0.566 44.624 45.100 0.150 0.000 0.944 85 G HN 0.188 nan 8.290 nan 0.000 0.580 86 N N -0.102 118.665 118.700 0.110 0.000 2.384 86 N HA 0.676 5.416 4.740 0.000 0.000 0.301 86 N C -1.052 174.499 175.510 0.068 0.000 1.133 86 N CA -0.408 52.700 53.050 0.096 0.000 0.853 86 N CB 1.898 40.431 38.487 0.075 0.000 1.241 86 N HN 0.396 nan 8.380 nan 0.000 0.502 87 I N 1.241 121.845 120.570 0.056 0.000 2.441 87 I HA 0.264 4.434 4.170 0.000 0.000 0.295 87 I C -0.467 175.667 176.117 0.028 0.000 0.994 87 I CA -0.910 60.372 61.300 -0.031 0.000 1.144 87 I CB 1.754 39.650 38.000 -0.174 0.000 1.314 87 I HN 0.149 nan 8.210 nan 0.000 0.445 88 V N 6.480 126.394 119.914 0.000 0.000 2.350 88 V HA 0.664 4.784 4.120 0.000 0.000 0.276 88 V C 0.356 176.464 176.094 0.023 0.000 1.028 88 V CA -0.843 61.476 62.300 0.031 0.000 0.860 88 V CB 1.032 32.863 31.823 0.015 0.000 0.990 88 V HN 0.824 nan 8.190 nan 0.000 0.453 89 A N 4.894 127.759 122.820 0.075 0.000 2.276 89 A HA 0.577 4.897 4.320 0.000 0.000 0.300 89 A C 0.672 178.275 177.584 0.032 0.000 1.235 89 A CA -0.681 51.377 52.037 0.036 0.000 0.867 89 A CB 0.052 19.084 19.000 0.052 0.000 1.137 89 A HN 0.993 nan 8.150 nan 0.000 0.527 90 N N 2.739 121.442 118.700 0.005 0.000 2.247 90 N HA 0.138 4.878 4.740 0.000 0.000 0.252 90 N C 1.079 176.596 175.510 0.012 0.000 1.259 90 N CA 0.715 53.768 53.050 0.005 0.000 0.877 90 N CB -0.135 38.349 38.487 -0.006 0.000 0.959 90 N HN 0.516 nan 8.380 nan 0.000 0.432 91 A N -2.146 120.678 122.820 0.007 0.000 2.081 91 A HA 0.038 4.358 4.320 0.000 0.000 0.214 91 A C 1.123 178.710 177.584 0.006 0.000 1.158 91 A CA 0.656 52.698 52.037 0.009 0.000 0.724 91 A CB -0.295 18.708 19.000 0.006 0.000 0.826 91 A HN 0.606 nan 8.150 nan 0.000 0.463 92 D N -0.749 119.651 120.400 -0.000 0.000 2.340 92 D HA 0.212 4.852 4.640 0.000 0.000 0.220 92 D C 1.224 177.519 176.300 -0.008 0.000 1.039 92 D CA 1.118 55.116 54.000 -0.005 0.000 0.866 92 D CB 0.308 41.102 40.800 -0.009 0.000 0.913 92 D HN 0.551 nan 8.370 nan 0.000 0.523 93 G N 0.492 109.288 108.800 -0.006 0.000 2.130 93 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 93 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 93 G C 0.092 174.968 174.900 -0.041 0.000 0.999 93 G CA 0.011 45.102 45.100 -0.015 0.000 0.686 93 G HN 0.234 nan 8.290 nan 0.000 0.515 94 V N 0.371 120.263 119.914 -0.036 0.000 2.459 94 V HA 0.830 4.950 4.120 0.000 0.000 0.295 94 V C 0.451 176.509 176.094 -0.059 0.000 1.029 94 V CA -0.219 62.050 62.300 -0.052 0.000 0.874 94 V CB 1.772 33.571 31.823 -0.041 0.000 0.985 94 V HN 1.237 nan 8.190 nan 0.000 0.438 95 A N 4.227 126.994 122.820 -0.089 0.000 2.291 95 A HA 0.761 5.081 4.320 0.000 0.000 0.311 95 A C -0.372 177.144 177.584 -0.113 0.000 1.224 95 A CA -0.491 51.486 52.037 -0.100 0.000 0.821 95 A CB 0.569 19.487 19.000 -0.138 0.000 1.172 95 A HN 0.828 nan 8.150 nan 0.000 0.494 96 E N 1.016 121.164 120.200 -0.087 0.000 2.199 96 E HA 0.600 4.950 4.350 0.000 0.000 0.265 96 E C -1.592 174.961 176.600 -0.079 0.000 0.882 96 E CA -0.497 55.852 56.400 -0.084 0.000 0.759 96 E CB 2.370 32.035 29.700 -0.058 0.000 1.148 96 E HN 0.540 nan 8.360 nan 0.000 0.412 97 V N 2.413 122.272 119.914 -0.092 0.000 3.106 97 V HA 0.303 4.423 4.120 0.000 0.000 0.280 97 V C -1.566 174.490 176.094 -0.063 0.000 1.525 97 V CA -0.393 61.864 62.300 -0.072 0.000 0.999 97 V CB 2.551 34.326 31.823 -0.079 0.000 1.186 97 V HN 0.665 nan 8.190 nan 0.000 0.448 98 T N 7.022 121.557 114.554 -0.033 0.000 2.771 98 T HA 0.691 5.041 4.350 0.000 0.000 0.281 98 T C -0.439 174.264 174.700 0.004 0.000 0.982 98 T CA -0.187 61.906 62.100 -0.013 0.000 0.978 98 T CB 0.782 69.647 68.868 -0.006 0.000 0.930 98 T HN 0.552 nan 8.240 nan 0.000 0.447 99 L N 2.743 123.981 121.223 0.026 0.000 2.322 99 L HA 0.830 5.170 4.340 0.000 0.000 0.269 99 L C -0.513 176.386 176.870 0.047 0.000 1.012 99 L CA -1.256 53.612 54.840 0.046 0.000 0.815 99 L CB 1.692 43.803 42.059 0.087 0.000 1.295 99 L HN 0.270 nan 8.230 nan 0.000 0.438 100 V N 0.427 120.367 119.914 0.043 0.000 2.656 100 V HA 0.520 4.640 4.120 0.000 0.000 0.307 100 V C -1.256 174.864 176.094 0.043 0.000 1.051 100 V CA -0.390 61.933 62.300 0.039 0.000 0.893 100 V CB 2.199 34.038 31.823 0.027 0.000 0.999 100 V HN 0.783 nan 8.190 nan 0.000 0.426 101 D N 1.782 122.208 120.400 0.044 0.000 2.661 101 D HA 0.417 5.057 4.640 0.000 0.000 0.228 101 D C 0.327 176.651 176.300 0.040 0.000 1.210 101 D CA -0.456 53.571 54.000 0.044 0.000 0.826 101 D CB 1.909 42.744 40.800 0.058 0.000 1.542 101 D HN 0.314 nan 8.370 nan 0.000 0.447 102 N N 0.350 119.071 118.700 0.036 0.000 2.409 102 N HA 0.003 4.743 4.740 0.000 0.000 0.174 102 N C 0.446 175.981 175.510 0.042 0.000 1.037 102 N CA 0.710 53.779 53.050 0.032 0.000 0.898 102 N CB 0.343 38.843 38.487 0.022 0.000 1.010 102 N HN 0.492 nan 8.380 nan 0.000 0.445 103 Q N 0.425 120.256 119.800 0.052 0.000 2.220 103 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 103 Q C 0.139 176.214 176.000 0.126 0.000 0.865 103 Q CA 0.070 55.915 55.803 0.069 0.000 0.960 103 Q CB 0.547 29.314 28.738 0.048 0.000 1.097 103 Q HN 0.402 nan 8.270 nan 0.000 0.493 104 I N -2.431 118.203 120.570 0.106 0.000 2.833 104 I HA 0.474 4.644 4.170 0.000 0.000 0.286 104 I C -2.864 173.292 176.117 0.065 0.000 1.287 104 I CA -2.590 58.776 61.300 0.109 0.000 1.046 104 I CB 0.603 38.651 38.000 0.079 0.000 1.612 104 I HN -0.270 nan 8.210 nan 0.000 0.585 105 P HA 0.216 nan 4.420 nan 0.000 0.272 105 P C 0.400 177.714 177.300 0.023 0.000 1.240 105 P CA -0.205 62.922 63.100 0.045 0.000 0.791 105 P CB 1.140 32.873 31.700 0.054 0.000 0.978 106 L N -0.862 120.370 121.223 0.015 0.000 2.640 106 L HA 0.203 4.543 4.340 0.000 0.000 0.230 106 L C 0.575 177.448 176.870 0.005 0.000 1.123 106 L CA 0.317 55.158 54.840 0.003 0.000 0.900 106 L CB -0.304 41.757 42.059 0.003 0.000 1.146 106 L HN 0.489 nan 8.230 nan 0.000 0.484 107 T N -3.051 111.511 114.554 0.015 0.000 2.812 107 T HA 0.774 5.124 4.350 0.000 0.000 0.294 107 T C 0.125 174.841 174.700 0.026 0.000 1.159 107 T CA -0.243 61.867 62.100 0.016 0.000 1.008 107 T CB 2.298 71.175 68.868 0.015 0.000 1.289 107 T HN 0.190 nan 8.240 nan 0.000 0.514 108 G N 1.029 109.845 108.800 0.026 0.000 2.725 108 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 108 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 108 G C -2.226 172.701 174.900 0.044 0.000 1.357 108 G CA -0.219 44.900 45.100 0.033 0.000 0.866 108 G HN 0.760 nan 8.290 nan 0.000 0.548 109 P HA 0.052 nan 4.420 nan 0.000 0.219 109 P C 1.179 178.543 177.300 0.106 0.000 1.150 109 P CA 1.236 64.374 63.100 0.064 0.000 0.814 109 P CB 0.017 31.748 31.700 0.051 0.000 0.787 110 N N -0.981 117.793 118.700 0.124 0.000 2.322 110 N HA 0.037 4.777 4.740 0.000 0.000 0.216 110 N C 0.063 175.694 175.510 0.202 0.000 1.144 110 N CA 0.117 53.308 53.050 0.235 0.000 0.830 110 N CB -0.522 38.082 38.487 0.196 0.000 1.034 110 N HN 0.000 nan 8.380 nan 0.000 0.484 111 S N 0.173 115.923 115.700 0.082 0.000 2.558 111 S HA 0.033 4.503 4.470 0.000 0.000 0.288 111 S C 1.368 175.895 174.600 -0.121 0.000 1.318 111 S CA -0.314 57.886 58.200 0.001 0.000 1.056 111 S CB 0.557 63.755 63.200 -0.003 0.000 0.853 111 S HN 0.194 nan 8.310 nan 0.000 0.505 112 V N 3.404 123.224 119.914 -0.158 0.000 3.578 112 V HA 0.382 4.503 4.120 0.000 0.000 0.290 112 V C 0.331 176.317 176.094 -0.181 0.000 1.376 112 V CA -0.293 61.830 62.300 -0.295 0.000 1.083 112 V CB -0.177 31.483 31.823 -0.272 0.000 0.911 112 V HN 0.568 nan 8.190 nan 0.000 0.433 113 V N 3.027 122.878 119.914 -0.105 0.000 2.540 113 V HA 0.505 4.625 4.120 0.000 0.000 0.297 113 V C 1.696 177.747 176.094 -0.071 0.000 1.024 113 V CA 1.509 63.769 62.300 -0.068 0.000 1.105 113 V CB -0.310 31.491 31.823 -0.038 0.000 0.938 113 V HN 0.941 nan 8.190 nan 0.000 0.482 114 G N 4.112 112.877 108.800 -0.058 0.000 2.194 114 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 114 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 114 G C 0.802 175.673 174.900 -0.049 0.000 0.987 114 G CA 0.143 45.219 45.100 -0.039 0.000 0.635 114 G HN 0.509 nan 8.290 nan 0.000 0.520 115 R N 0.586 121.021 120.500 -0.108 0.000 0.595 115 R HA 0.704 5.044 4.340 0.000 0.000 0.044 115 R C 0.768 177.030 176.300 -0.064 0.000 0.435 115 R CA 0.908 56.925 56.100 -0.138 0.000 2.175 115 R CB -0.897 29.241 30.300 -0.270 0.000 0.479 115 R HN 1.472 nan 8.270 nan 0.000 0.808 116 A N 0.165 122.944 122.820 -0.068 0.000 2.528 116 A HA 0.340 4.660 4.320 0.000 0.000 0.306 116 A C -1.174 176.371 177.584 -0.064 0.000 1.042 116 A CA -0.671 51.338 52.037 -0.046 0.000 0.950 116 A CB 0.264 19.253 19.000 -0.017 0.000 1.374 116 A HN 0.302 nan 8.150 nan 0.000 0.387 117 L N 2.348 123.516 121.223 -0.091 0.000 2.305 117 L HA 0.655 4.995 4.340 0.000 0.000 0.281 117 L C -0.375 176.391 176.870 -0.172 0.000 1.085 117 L CA -0.709 54.033 54.840 -0.162 0.000 0.813 117 L CB 1.567 43.546 42.059 -0.133 0.000 1.157 117 L HN 0.492 nan 8.230 nan 0.000 0.436 118 V N 4.039 123.803 119.914 -0.249 0.000 2.656 118 V HA 0.407 4.527 4.120 0.000 0.000 0.307 118 V C -0.418 175.557 176.094 -0.198 0.000 1.051 118 V CA -0.749 61.371 62.300 -0.300 0.000 0.893 118 V CB 2.388 33.830 31.823 -0.637 0.000 0.999 118 V HN 0.438 nan 8.190 nan 0.000 0.426 119 V N 4.666 124.515 119.914 -0.109 0.000 2.435 119 V HA 0.577 4.697 4.120 0.000 0.000 0.290 119 V C -0.324 175.718 176.094 -0.087 0.000 1.030 119 V CA -0.158 62.176 62.300 0.057 0.000 0.881 119 V CB 1.244 33.141 31.823 0.123 0.000 0.983 119 V HN 0.921 nan 8.190 nan 0.000 0.445 120 H N 3.746 122.904 119.070 0.146 0.000 2.570 120 H HA 0.327 4.883 4.556 0.000 0.000 0.342 120 H C 0.583 176.057 175.328 0.243 0.000 1.245 120 H CA 0.032 56.180 56.048 0.167 0.000 1.318 120 H CB 1.931 31.807 29.762 0.190 0.000 1.694 120 H HN 0.823 nan 8.280 nan 0.000 0.592 121 E N 0.799 121.201 120.200 0.336 0.000 2.170 121 E HA 0.015 4.365 4.350 0.000 0.000 0.191 121 E C -0.197 176.502 176.600 0.166 0.000 0.981 121 E CA 0.479 57.039 56.400 0.267 0.000 0.830 121 E CB 0.412 30.211 29.700 0.166 0.000 0.775 121 E HN 0.355 nan 8.360 nan 0.000 0.470 122 L N 0.644 121.931 121.223 0.107 0.000 2.256 122 L HA 0.377 4.717 4.340 0.000 0.000 0.261 122 L C 0.128 176.978 176.870 -0.034 0.000 1.022 122 L CA -1.125 53.699 54.840 -0.027 0.000 0.828 122 L CB 1.371 43.429 42.059 -0.002 0.000 1.374 122 L HN -0.028 nan 8.230 nan 0.000 0.436 123 E N 1.038 121.196 120.200 -0.069 0.000 2.414 123 E HA -0.061 4.289 4.350 0.000 0.000 0.263 123 E C -1.004 175.616 176.600 0.034 0.000 1.000 123 E CA -0.400 55.984 56.400 -0.026 0.000 0.914 123 E CB 0.783 30.465 29.700 -0.030 0.000 0.948 123 E HN 0.429 nan 8.360 nan 0.000 0.444 124 D N 3.074 123.527 120.400 0.089 0.000 2.351 124 D HA -0.036 4.604 4.640 0.000 0.000 0.251 124 D C 0.154 176.534 176.300 0.134 0.000 1.137 124 D CA -0.373 53.723 54.000 0.159 0.000 0.879 124 D CB 1.061 42.042 40.800 0.301 0.000 1.181 124 D HN 0.507 nan 8.370 nan 0.000 0.448 125 D N 2.965 123.436 120.400 0.120 0.000 2.339 125 D HA -0.035 4.605 4.640 0.000 0.000 0.217 125 D C 1.002 177.374 176.300 0.120 0.000 1.050 125 D CA -0.243 53.814 54.000 0.094 0.000 0.856 125 D CB -0.185 40.649 40.800 0.057 0.000 0.922 125 D HN 0.282 nan 8.370 nan 0.000 0.518 126 L N -0.972 120.370 121.223 0.199 0.000 4.696 126 L HA -0.147 4.193 4.340 0.000 0.000 0.425 126 L C 1.662 178.561 176.870 0.048 0.000 1.115 126 L CA 0.945 55.839 54.840 0.089 0.000 0.996 126 L CB -1.844 40.237 42.059 0.036 0.000 2.077 126 L HN 0.482 nan 8.230 nan 0.000 0.792 127 G N -2.082 106.826 108.800 0.180 0.000 2.299 127 G HA2 -0.335 3.625 3.960 0.000 0.000 0.237 127 G HA3 -0.335 3.625 3.960 0.000 0.000 0.237 127 G C 0.814 175.750 174.900 0.060 0.000 1.027 127 G CA 0.234 45.402 45.100 0.114 0.000 0.619 127 G HN 0.320 nan 8.290 nan 0.000 0.513 128 K N 1.635 122.063 120.400 0.046 0.000 2.589 128 K HA 0.292 4.612 4.320 0.000 0.000 0.204 128 K C 1.833 178.457 176.600 0.041 0.000 1.029 128 K CA 0.682 56.988 56.287 0.032 0.000 1.177 128 K CB 0.219 32.731 32.500 0.020 0.000 0.902 128 K HN 0.498 nan 8.250 nan 0.000 0.501 129 G N 0.757 109.591 108.800 0.056 0.000 2.939 129 G HA2 0.099 4.059 3.960 0.000 0.000 0.210 129 G HA3 0.099 4.059 3.960 0.000 0.000 0.210 129 G C 0.908 175.854 174.900 0.077 0.000 1.160 129 G CA 0.094 45.233 45.100 0.065 0.000 0.770 129 G HN 0.367 nan 8.290 nan 0.000 0.543 130 G N 0.086 108.926 108.800 0.066 0.000 2.395 130 G HA2 -0.296 3.664 3.960 0.000 0.000 0.300 130 G HA3 -0.296 3.664 3.960 0.000 0.000 0.300 130 G C 0.012 174.961 174.900 0.082 0.000 0.998 130 G CA 0.935 46.068 45.100 0.056 0.000 1.046 130 G HN 0.906 nan 8.290 nan 0.000 0.513 131 H N -1.868 117.201 119.070 -0.001 0.000 2.710 131 H HA 0.538 5.094 4.556 0.000 0.000 0.361 131 H C 1.270 176.592 175.328 -0.010 0.000 1.175 131 H CA -0.222 55.823 56.048 -0.005 0.000 1.206 131 H CB 1.220 30.978 29.762 -0.006 0.000 1.750 131 H HN 0.096 nan 8.280 nan 0.000 0.553 132 E N 2.088 122.482 120.200 0.323 0.000 2.160 132 E HA -0.148 4.202 4.350 0.000 0.000 0.195 132 E C 1.117 177.816 176.600 0.165 0.000 0.991 132 E CA 1.261 57.784 56.400 0.205 0.000 0.810 132 E CB 0.096 29.879 29.700 0.138 0.000 0.742 132 E HN 0.685 nan 8.360 nan 0.000 0.466 133 L N 0.152 121.483 121.223 0.179 0.000 2.418 133 L HA -0.018 4.322 4.340 0.000 0.000 0.218 133 L C 2.451 179.253 176.870 -0.113 0.000 1.125 133 L CA 0.134 54.925 54.840 -0.082 0.000 0.835 133 L CB -0.021 41.872 42.059 -0.278 0.000 0.953 133 L HN 0.058 nan 8.230 nan 0.000 0.454 134 S N 0.312 115.993 115.700 -0.031 0.000 2.402 134 S HA -0.138 4.332 4.470 0.000 0.000 0.233 134 S C 1.757 176.368 174.600 0.017 0.000 1.030 134 S CA 1.310 59.508 58.200 -0.004 0.000 1.003 134 S CB -0.132 63.107 63.200 0.064 0.000 0.813 134 S HN 0.369 nan 8.310 nan 0.000 0.477 135 L N 0.581 121.811 121.223 0.012 0.000 2.607 135 L HA 0.092 4.432 4.340 0.000 0.000 0.228 135 L C 2.191 179.085 176.870 0.040 0.000 1.123 135 L CA 0.799 55.660 54.840 0.035 0.000 0.890 135 L CB -0.179 41.894 42.059 0.022 0.000 1.103 135 L HN 0.450 nan 8.230 nan 0.000 0.468 136 T N -5.923 108.606 114.554 -0.042 0.000 3.182 136 T HA -0.046 4.304 4.350 0.000 0.000 0.244 136 T C 1.615 176.106 174.700 -0.348 0.000 0.981 136 T CA 0.818 62.868 62.100 -0.083 0.000 1.182 136 T CB -0.107 68.693 68.868 -0.113 0.000 1.043 136 T HN 0.135 nan 8.240 nan 0.000 0.424 137 T N -1.921 112.355 114.554 -0.464 0.000 3.001 137 T HA 0.491 4.841 4.350 0.000 0.000 0.251 137 T C 1.900 176.185 174.700 -0.693 0.000 1.040 137 T CA 0.974 62.699 62.100 -0.624 0.000 0.985 137 T CB -0.065 68.578 68.868 -0.374 0.000 1.011 137 T HN 1.250 nan 8.240 nan 0.000 0.509 138 G N 2.417 110.793 108.800 -0.707 0.000 2.179 138 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 138 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 138 G C 0.286 175.070 174.900 -0.193 0.000 0.977 138 G CA 0.405 45.261 45.100 -0.407 0.000 0.641 138 G HN 1.032 nan 8.290 nan 0.000 0.533 139 N N -1.527 117.020 118.700 -0.255 0.000 2.738 139 N HA -0.157 4.583 4.740 0.000 0.000 0.249 139 N C 1.151 176.581 175.510 -0.135 0.000 1.047 139 N CA 0.873 53.776 53.050 -0.246 0.000 0.707 139 N CB -1.132 37.153 38.487 -0.338 0.000 0.937 139 N HN 1.542 nan 8.380 nan 0.000 0.545 140 A N 0.614 123.362 122.820 -0.120 0.000 2.275 140 A HA 0.507 4.827 4.320 0.000 0.000 0.212 140 A C 1.421 179.025 177.584 0.033 0.000 1.201 140 A CA 1.406 53.416 52.037 -0.045 0.000 0.843 140 A CB -0.084 18.859 19.000 -0.095 0.000 0.873 140 A HN 1.272 nan 8.150 nan 0.000 0.492 141 G N -1.248 107.562 108.800 0.017 0.000 2.642 141 G HA2 0.204 4.164 3.960 0.000 0.000 0.231 141 G HA3 0.204 4.164 3.960 0.000 0.000 0.231 141 G C 0.587 175.597 174.900 0.184 0.000 1.338 141 G CA -0.305 44.843 45.100 0.080 0.000 0.883 141 G HN 1.428 nan 8.290 nan 0.000 0.570 142 G N -0.753 108.144 108.800 0.160 0.000 2.716 142 G HA2 0.484 4.444 3.960 0.000 0.000 0.251 142 G HA3 0.484 4.444 3.960 0.000 0.000 0.251 142 G C 0.225 175.245 174.900 0.201 0.000 1.224 142 G CA 0.028 45.226 45.100 0.163 0.000 0.891 142 G HN 0.760 nan 8.290 nan 0.000 0.561 143 R N 0.262 120.814 120.500 0.087 0.000 2.215 143 R HA 0.310 4.650 4.340 0.000 0.000 0.336 143 R C 0.988 177.257 176.300 -0.052 0.000 0.996 143 R CA -0.527 55.538 56.100 -0.058 0.000 0.847 143 R CB 1.419 31.647 30.300 -0.119 0.000 1.127 143 R HN 0.386 nan 8.270 nan 0.000 0.465 144 L N 1.462 122.649 121.223 -0.059 0.000 2.162 144 L HA 0.207 4.547 4.340 0.000 0.000 0.205 144 L C 0.688 177.526 176.870 -0.055 0.000 1.086 144 L CA 0.681 55.501 54.840 -0.033 0.000 0.778 144 L CB 0.142 42.191 42.059 -0.016 0.000 0.928 144 L HN 0.669 nan 8.230 nan 0.000 0.446 145 A N -1.383 121.386 122.820 -0.085 0.000 2.605 145 A HA 0.574 4.894 4.320 0.000 0.000 0.294 145 A C -1.197 176.330 177.584 -0.095 0.000 1.062 145 A CA -0.633 51.361 52.037 -0.072 0.000 0.682 145 A CB 0.932 19.904 19.000 -0.048 0.000 1.278 145 A HN 0.218 nan 8.150 nan 0.000 0.410 146 c N -0.719 117.833 118.600 -0.079 0.000 3.332 146 c HA 1.073 5.643 4.570 0.000 0.000 0.329 146 c C 0.154 174.214 174.090 -0.050 0.000 1.434 146 c CA -0.172 56.105 56.329 -0.088 0.000 1.314 146 c CB 1.240 43.669 42.510 -0.136 0.000 1.664 146 c HN 2.432 nan 8.230 nan 0.000 0.457 147 G N -0.165 108.609 108.800 -0.043 0.000 2.703 147 G HA2 0.608 4.568 3.960 0.000 0.000 0.294 147 G HA3 0.608 4.568 3.960 0.000 0.000 0.294 147 G C -1.499 173.385 174.900 -0.026 0.000 1.451 147 G CA -0.498 44.587 45.100 -0.026 0.000 0.869 147 G HN 1.183 nan 8.290 nan 0.000 0.516 148 V N 0.692 120.595 119.914 -0.019 0.000 2.614 148 V HA 0.234 4.354 4.120 0.000 0.000 0.291 148 V C 0.670 176.752 176.094 -0.020 0.000 1.049 148 V CA -0.511 61.777 62.300 -0.019 0.000 1.038 148 V CB 1.559 33.375 31.823 -0.012 0.000 0.980 148 V HN 0.513 nan 8.190 nan 0.000 0.481 149 V N 4.891 124.786 119.914 -0.031 0.000 2.397 149 V HA 0.485 4.605 4.120 0.000 0.000 0.262 149 V C 0.880 176.960 176.094 -0.024 0.000 1.047 149 V CA 0.440 62.723 62.300 -0.029 0.000 1.003 149 V CB 0.507 32.301 31.823 -0.049 0.000 1.037 149 V HN 1.037 nan 8.190 nan 0.000 0.480 150 G N 4.473 113.265 108.800 -0.014 0.000 2.511 150 G HA2 0.687 4.647 3.960 0.000 0.000 0.318 150 G HA3 0.687 4.647 3.960 0.000 0.000 0.318 150 G C -0.769 174.126 174.900 -0.008 0.000 1.210 150 G CA -1.005 44.088 45.100 -0.011 0.000 0.969 150 G HN 0.576 nan 8.290 nan 0.000 0.484 151 L N 0.767 121.986 121.223 -0.007 0.000 2.439 151 L HA 0.456 4.796 4.340 0.000 0.000 0.269 151 L C 0.675 177.543 176.870 -0.002 0.000 1.179 151 L CA -0.198 54.640 54.840 -0.004 0.000 0.828 151 L CB 1.033 43.089 42.059 -0.004 0.000 1.106 151 L HN 0.637 nan 8.230 nan 0.000 0.467 152 T N -0.447 114.107 114.554 -0.001 0.000 2.865 152 T HA 0.657 5.007 4.350 0.000 0.000 0.294 152 T C -2.483 172.217 174.700 0.001 0.000 1.119 152 T CA -1.387 60.713 62.100 -0.000 0.000 1.007 152 T CB 1.567 70.436 68.868 0.001 0.000 1.225 152 T HN 0.302 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726