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 3byw_1_F DATA FIRST_RESID 38 DATA SEQUENCE VQSSVSWPQN GSLNSVSAPL XSYTPISFDA KIPVASVDKL RKDQDLILGT DATA SEQUENCE LPANSEDAGA RGLFVRANDD GLQITSHGEL VLDLSKRELA QLPADATIAI DATA SEQUENCE SATEDETTAG IEGDDSTTET VERDVRPIIX GIYTELESNA AADLLNAGLN DATA SEQUENCE AHVEINSRFT 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.056 176.094 -0.064 0.000 1.182 38 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 38 V CB 0.000 31.809 31.823 -0.022 0.000 1.184 39 Q N 1.720 121.493 119.800 -0.045 0.000 2.243 39 Q HA 0.793 5.133 4.340 -0.000 0.000 0.252 39 Q C -0.365 175.616 176.000 -0.031 0.000 0.909 39 Q CA 0.023 55.796 55.803 -0.049 0.000 0.922 39 Q CB 1.764 30.488 28.738 -0.024 0.000 1.215 39 Q HN 0.842 nan 8.270 nan 0.000 0.427 40 S N 1.004 116.685 115.700 -0.031 0.000 2.595 40 S HA 0.745 5.215 4.470 -0.000 0.000 0.281 40 S C -1.725 172.892 174.600 0.027 0.000 1.117 40 S CA -0.556 57.643 58.200 -0.001 0.000 0.873 40 S CB 1.765 64.963 63.200 -0.003 0.000 1.108 40 S HN 0.685 nan 8.310 nan 0.000 0.477 41 S N 1.272 116.997 115.700 0.041 0.000 2.546 41 S HA 0.806 5.276 4.470 -0.000 0.000 0.274 41 S C -1.547 173.091 174.600 0.064 0.000 1.121 41 S CA -0.543 57.692 58.200 0.058 0.000 0.887 41 S CB 1.301 64.532 63.200 0.051 0.000 1.094 41 S HN 0.522 nan 8.310 nan 0.000 0.474 42 V N 1.918 121.880 119.914 0.079 0.000 2.628 42 V HA 0.877 4.997 4.120 -0.000 0.000 0.306 42 V C -0.106 176.052 176.094 0.106 0.000 1.045 42 V CA -0.571 61.783 62.300 0.090 0.000 0.905 42 V CB 1.902 33.780 31.823 0.092 0.000 0.997 42 V HN 0.986 nan 8.190 nan 0.000 0.436 43 S N 2.501 118.278 115.700 0.127 0.000 2.575 43 S HA 0.703 5.173 4.470 -0.000 0.000 0.278 43 S C -2.097 172.630 174.600 0.212 0.000 1.139 43 S CA -0.495 57.789 58.200 0.139 0.000 0.954 43 S CB 1.182 64.430 63.200 0.080 0.000 1.054 43 S HN 0.706 nan 8.310 nan 0.000 0.483 44 W N 5.163 126.472 121.300 0.015 0.000 3.138 44 W HA 0.665 5.325 4.660 -0.000 0.000 0.331 44 W C -2.518 174.008 176.519 0.010 0.000 1.166 44 W CA -1.359 55.994 57.345 0.013 0.000 1.212 44 W CB 0.543 30.011 29.460 0.013 0.000 1.399 44 W HN 0.561 nan 8.180 nan 0.000 0.514 45 P HA 0.327 nan 4.420 nan 0.000 0.274 45 P C -1.328 175.682 177.300 -0.483 0.000 1.260 45 P CA -0.136 62.148 63.100 -1.362 0.000 0.793 45 P CB 0.685 31.652 31.700 -1.222 0.000 1.048 46 Q N 0.816 120.425 119.800 -0.317 0.000 2.305 46 Q HA 0.230 4.570 4.340 -0.000 0.000 0.271 46 Q C -0.527 175.419 176.000 -0.089 0.000 1.046 46 Q CA -0.531 55.206 55.803 -0.111 0.000 0.798 46 Q CB 1.887 30.632 28.738 0.011 0.000 1.286 46 Q HN 0.458 nan 8.270 nan 0.000 0.435 47 N N 0.988 119.650 118.700 -0.064 0.000 2.725 47 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 47 N C 0.652 176.126 175.510 -0.060 0.000 1.103 47 N CA 1.351 54.373 53.050 -0.047 0.000 0.707 47 N CB -1.081 37.395 38.487 -0.020 0.000 1.043 47 N HN 1.099 nan 8.380 nan 0.000 0.553 48 G N -1.457 107.287 108.800 -0.094 0.000 2.162 48 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 48 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 48 G C -0.024 174.812 174.900 -0.106 0.000 0.976 48 G CA 0.811 45.853 45.100 -0.096 0.000 0.655 48 G HN 0.877 nan 8.290 nan 0.000 0.533 49 S N -1.210 114.417 115.700 -0.122 0.000 2.578 49 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 49 S C 0.784 175.313 174.600 -0.119 0.000 1.091 49 S CA -0.598 57.556 58.200 -0.077 0.000 1.032 49 S CB 1.447 64.638 63.200 -0.016 0.000 1.064 49 S HN 0.416 nan 8.310 nan 0.000 0.508 50 L N 3.660 124.878 121.223 -0.010 0.000 2.590 50 L HA 0.383 4.723 4.340 -0.000 0.000 0.227 50 L C 0.613 177.718 176.870 0.392 0.000 1.099 50 L CA 0.414 55.307 54.840 0.089 0.000 0.872 50 L CB -0.921 41.184 42.059 0.078 0.000 1.088 50 L HN 0.708 nan 8.230 nan 0.000 0.479 51 N N 0.017 118.869 118.700 0.252 0.000 2.052 51 N HA -0.103 4.637 4.740 -0.000 0.000 0.283 51 N C 0.169 175.922 175.510 0.406 0.000 1.272 51 N CA 0.076 53.282 53.050 0.259 0.000 0.810 51 N CB 0.272 38.859 38.487 0.167 0.000 1.042 51 N HN 0.151 nan 8.380 nan 0.000 0.483 52 S N 0.800 116.614 115.700 0.190 0.000 2.579 52 S HA 0.264 4.734 4.470 -0.000 0.000 0.275 52 S C 0.206 174.848 174.600 0.070 0.000 1.345 52 S CA -0.810 57.403 58.200 0.021 0.000 1.031 52 S CB 0.992 64.158 63.200 -0.057 0.000 0.892 52 S HN 0.412 nan 8.310 nan 0.000 0.529 53 V N -0.349 119.562 119.914 -0.005 0.000 2.760 53 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 53 V C -0.282 175.808 176.094 -0.007 0.000 1.077 53 V CA -0.854 61.477 62.300 0.052 0.000 0.910 53 V CB 1.773 33.685 31.823 0.149 0.000 1.008 53 V HN 0.665 nan 8.190 nan 0.000 0.424 54 S N 3.166 118.874 115.700 0.013 0.000 2.523 54 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 54 S C 0.485 175.101 174.600 0.026 0.000 1.281 54 S CA 0.198 58.402 58.200 0.007 0.000 1.050 54 S CB 1.309 64.517 63.200 0.014 0.000 0.937 54 S HN 1.577 nan 8.310 nan 0.000 0.492 55 A N 4.725 127.559 122.820 0.023 0.000 3.150 55 A HA 0.465 4.785 4.320 -0.000 0.000 0.328 55 A C -1.836 175.779 177.584 0.051 0.000 1.104 55 A CA -1.310 50.754 52.037 0.044 0.000 0.937 55 A CB -0.477 18.554 19.000 0.051 0.000 1.073 55 A HN 0.618 nan 8.150 nan 0.000 0.497 56 P HA 0.287 nan 4.420 nan 0.000 0.272 56 P C -0.043 177.307 177.300 0.083 0.000 1.223 56 P CA -0.264 62.874 63.100 0.063 0.000 0.784 56 P CB 1.107 32.843 31.700 0.060 0.000 0.923 60 Y N -2.208 118.089 120.300 -0.006 0.000 2.741 60 Y HA 0.741 5.291 4.550 -0.000 0.000 0.339 60 Y C -0.982 174.914 175.900 -0.007 0.000 1.226 60 Y CA -1.190 56.899 58.100 -0.018 0.000 1.072 60 Y CB 0.651 39.106 38.460 -0.008 0.000 1.331 60 Y HN 0.637 nan 8.280 nan 0.000 0.453 61 T N 4.278 118.961 114.554 0.215 0.000 2.749 61 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 61 T C -2.581 172.255 174.700 0.227 0.000 0.970 61 T CA -1.195 60.999 62.100 0.157 0.000 0.980 61 T CB 1.056 69.973 68.868 0.081 0.000 0.924 61 T HN 0.455 nan 8.240 nan 0.000 0.456 62 P HA 0.394 nan 4.420 nan 0.000 0.278 62 P C 0.927 178.287 177.300 0.100 0.000 1.258 62 P CA -0.662 62.550 63.100 0.187 0.000 0.811 62 P CB 1.135 32.960 31.700 0.209 0.000 1.063 63 I N -0.328 120.278 120.570 0.060 0.000 2.163 63 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 63 I C 1.284 177.432 176.117 0.053 0.000 1.085 63 I CA 1.763 63.089 61.300 0.044 0.000 1.347 63 I CB -0.519 37.495 38.000 0.024 0.000 1.044 63 I HN 0.475 nan 8.210 nan 0.000 0.408 64 S N -0.919 114.813 115.700 0.054 0.000 2.570 64 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 64 S C -1.070 173.599 174.600 0.114 0.000 1.149 64 S CA -0.841 57.404 58.200 0.076 0.000 0.837 64 S CB 2.383 65.613 63.200 0.049 0.000 1.124 64 S HN 0.119 nan 8.310 nan 0.000 0.465 65 F N 1.780 121.725 119.950 -0.007 0.000 2.529 65 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 65 F C -1.590 174.222 175.800 0.020 0.000 1.118 65 F CA -0.383 57.611 58.000 -0.011 0.000 0.915 65 F CB 1.623 40.615 39.000 -0.014 0.000 1.161 65 F HN 0.937 nan 8.300 nan 0.000 0.445 66 D N 4.219 124.237 120.400 -0.638 0.000 2.934 66 D HA 0.691 5.331 4.640 -0.000 0.000 0.230 66 D C -1.712 174.189 176.300 -0.664 0.000 1.204 66 D CA -0.632 53.112 54.000 -0.428 0.000 0.873 66 D CB 1.905 42.634 40.800 -0.118 0.000 1.645 66 D HN 0.714 nan 8.370 nan 0.000 0.502 67 A N 1.592 124.191 122.820 -0.368 0.000 2.454 67 A HA 0.776 5.096 4.320 -0.000 0.000 0.302 67 A C -1.098 176.451 177.584 -0.059 0.000 1.079 67 A CA -1.003 50.912 52.037 -0.203 0.000 0.731 67 A CB 1.642 20.620 19.000 -0.038 0.000 1.299 67 A HN 0.348 nan 8.150 nan 0.000 0.413 68 K N 1.274 121.651 120.400 -0.038 0.000 2.450 68 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 68 K C -1.674 174.930 176.600 0.008 0.000 0.953 68 K CA -0.081 56.199 56.287 -0.012 0.000 0.844 68 K CB 1.283 33.768 32.500 -0.024 0.000 1.103 68 K HN 0.581 nan 8.250 nan 0.000 0.429 69 I N 4.887 125.471 120.570 0.023 0.000 2.439 69 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 69 I C -2.365 173.768 176.117 0.026 0.000 1.023 69 I CA -2.179 59.141 61.300 0.032 0.000 1.100 69 I CB 2.123 40.155 38.000 0.053 0.000 1.238 69 I HN 0.190 nan 8.210 nan 0.000 0.445 70 P HA -0.063 nan 4.420 nan 0.000 0.264 70 P C 1.122 178.435 177.300 0.021 0.000 1.193 70 P CA -0.032 63.078 63.100 0.017 0.000 0.763 70 P CB 0.685 32.393 31.700 0.014 0.000 0.810 71 V N 2.067 121.993 119.914 0.020 0.000 2.913 71 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 71 V C 1.831 177.937 176.094 0.019 0.000 1.098 71 V CA 1.814 64.127 62.300 0.021 0.000 1.121 71 V CB -1.668 30.166 31.823 0.019 0.000 0.714 71 V HN 0.492 nan 8.190 nan 0.000 0.487 72 A N 0.921 123.751 122.820 0.017 0.000 2.076 72 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 72 A C 2.391 179.986 177.584 0.018 0.000 1.160 72 A CA 2.038 54.084 52.037 0.015 0.000 0.653 72 A CB -0.962 18.046 19.000 0.012 0.000 0.801 72 A HN 0.700 nan 8.150 nan 0.000 0.455 73 S N -0.154 115.559 115.700 0.022 0.000 2.392 73 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 73 S C 1.712 176.328 174.600 0.027 0.000 1.041 73 S CA 1.550 59.765 58.200 0.027 0.000 1.026 73 S CB -0.619 62.602 63.200 0.034 0.000 0.845 73 S HN 0.410 nan 8.310 nan 0.000 0.465 74 V N 2.305 122.234 119.914 0.025 0.000 2.594 74 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 74 V C 1.582 177.688 176.094 0.020 0.000 1.069 74 V CA 1.531 63.846 62.300 0.024 0.000 1.082 74 V CB -0.515 31.322 31.823 0.023 0.000 0.680 74 V HN 0.503 nan 8.190 nan 0.000 0.469 75 D N -0.414 119.996 120.400 0.018 0.000 2.349 75 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 75 D C 1.428 177.737 176.300 0.015 0.000 1.063 75 D CA 0.266 54.275 54.000 0.015 0.000 0.847 75 D CB 0.298 41.106 40.800 0.012 0.000 0.933 75 D HN 0.428 nan 8.370 nan 0.000 0.513 76 K N 0.457 120.868 120.400 0.018 0.000 2.414 76 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 76 K C 0.070 176.683 176.600 0.021 0.000 1.026 76 K CA -0.547 55.751 56.287 0.018 0.000 1.108 76 K CB 0.977 33.488 32.500 0.018 0.000 0.855 76 K HN -0.122 nan 8.250 nan 0.000 0.517 77 L N 1.964 123.200 121.223 0.022 0.000 2.485 77 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 77 L C 0.709 177.591 176.870 0.020 0.000 1.207 77 L CA 0.503 55.357 54.840 0.024 0.000 0.855 77 L CB 0.052 42.126 42.059 0.024 0.000 1.114 77 L HN 0.099 nan 8.230 nan 0.000 0.485 78 R N 1.753 122.266 120.500 0.022 0.000 2.698 78 R HA -0.027 4.313 4.340 -0.000 0.000 0.266 78 R C 0.140 176.448 176.300 0.014 0.000 1.026 78 R CA 0.069 56.179 56.100 0.018 0.000 1.102 78 R CB 0.304 30.616 30.300 0.020 0.000 0.978 78 R HN 0.461 nan 8.270 nan 0.000 0.436 79 K N 2.090 122.497 120.400 0.011 0.000 2.448 79 K HA -0.127 4.193 4.320 -0.000 0.000 0.278 79 K C -0.511 176.092 176.600 0.005 0.000 1.009 79 K CA 0.392 56.683 56.287 0.007 0.000 0.995 79 K CB 0.405 32.909 32.500 0.006 0.000 0.917 79 K HN 0.574 nan 8.250 nan 0.000 0.481 80 D N 2.056 122.458 120.400 0.003 0.000 2.945 80 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 80 D C -0.886 175.412 176.300 -0.002 0.000 1.158 80 D CA 1.098 55.097 54.000 -0.001 0.000 0.805 80 D CB -0.487 40.311 40.800 -0.003 0.000 1.098 80 D HN 0.520 nan 8.370 nan 0.000 0.426 81 Q N -0.018 119.784 119.800 0.003 0.000 2.347 81 Q HA 0.307 4.647 4.340 -0.000 0.000 0.271 81 Q C 0.667 176.672 176.000 0.008 0.000 1.064 81 Q CA -0.438 55.368 55.803 0.004 0.000 0.800 81 Q CB 1.995 30.740 28.738 0.012 0.000 1.304 81 Q HN 0.120 nan 8.270 nan 0.000 0.438 82 D N 0.394 120.797 120.400 0.005 0.000 2.433 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 82 D C 0.184 176.502 176.300 0.030 0.000 1.114 82 D CA -0.127 53.880 54.000 0.012 0.000 0.837 82 D CB 0.587 41.387 40.800 0.001 0.000 0.984 82 D HN 0.229 nan 8.370 nan 0.000 0.505 83 L N 1.815 123.062 121.223 0.040 0.000 2.325 83 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 83 L C 0.756 177.680 176.870 0.089 0.000 1.089 83 L CA -0.134 54.753 54.840 0.079 0.000 0.836 83 L CB 0.826 42.944 42.059 0.099 0.000 1.184 83 L HN -0.052 nan 8.230 nan 0.000 0.444 84 I N 5.244 125.871 120.570 0.094 0.000 2.400 84 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 84 I C 0.381 176.560 176.117 0.103 0.000 1.109 84 I CA 0.709 62.061 61.300 0.086 0.000 1.425 84 I CB 0.343 38.388 38.000 0.074 0.000 1.094 84 I HN 0.465 nan 8.210 nan 0.000 0.425 85 L N -0.073 121.227 121.223 0.128 0.000 2.543 85 L HA 0.655 4.995 4.340 -0.000 0.000 0.265 85 L C -0.761 176.192 176.870 0.137 0.000 0.945 85 L CA -0.404 54.515 54.840 0.131 0.000 0.869 85 L CB 1.751 43.891 42.059 0.135 0.000 1.294 85 L HN -0.013 nan 8.230 nan 0.000 0.405 86 G N 0.837 109.727 108.800 0.151 0.000 2.642 86 G HA2 0.495 4.455 3.960 -0.000 0.000 0.293 86 G HA3 0.495 4.455 3.960 -0.000 0.000 0.293 86 G C -0.338 174.578 174.900 0.027 0.000 1.341 86 G CA -0.100 45.040 45.100 0.067 0.000 0.916 86 G HN 0.424 nan 8.290 nan 0.000 0.474 87 T N -0.069 114.320 114.554 -0.273 0.000 2.975 87 T HA 0.341 4.691 4.350 -0.000 0.000 0.257 87 T C 0.367 175.076 174.700 0.014 0.000 1.003 87 T CA 0.321 62.316 62.100 -0.174 0.000 0.932 87 T CB -0.182 68.384 68.868 -0.504 0.000 1.087 87 T HN 0.195 nan 8.240 nan 0.000 0.512 88 L N 2.643 123.832 121.223 -0.057 0.000 2.401 88 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 88 L C -2.456 174.131 176.870 -0.472 0.000 0.991 88 L CA -2.570 52.184 54.840 -0.144 0.000 0.818 88 L CB 2.428 44.472 42.059 -0.025 0.000 1.321 88 L HN -0.125 nan 8.230 nan 0.000 0.413 89 P HA 0.009 nan 4.420 nan 0.000 0.269 89 P C 0.413 177.514 177.300 -0.333 0.000 1.215 89 P CA -0.103 62.475 63.100 -0.870 0.000 0.780 89 P CB 0.873 32.211 31.700 -0.603 0.000 0.898 90 A N 3.826 126.507 122.820 -0.233 0.000 1.929 90 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 90 A C 1.787 179.293 177.584 -0.131 0.000 1.211 90 A CA 2.911 54.863 52.037 -0.142 0.000 0.657 90 A CB -1.848 17.095 19.000 -0.095 0.000 0.827 90 A HN 0.822 nan 8.150 nan 0.000 0.462 91 N N -1.174 117.454 118.700 -0.120 0.000 2.405 91 N HA 0.100 4.840 4.740 -0.000 0.000 0.175 91 N C 0.795 176.252 175.510 -0.088 0.000 1.051 91 N CA 0.729 53.724 53.050 -0.092 0.000 0.899 91 N CB -0.280 38.165 38.487 -0.070 0.000 1.000 91 N HN 0.332 nan 8.380 nan 0.000 0.451 92 S N 0.782 116.420 115.700 -0.102 0.000 2.631 92 S HA -0.180 4.290 4.470 -0.000 0.000 0.311 92 S C -0.207 174.351 174.600 -0.069 0.000 1.254 92 S CA -0.249 57.899 58.200 -0.086 0.000 1.039 92 S CB -0.004 63.136 63.200 -0.100 0.000 0.753 92 S HN 0.378 nan 8.310 nan 0.000 0.494 93 E N 2.982 123.147 120.200 -0.058 0.000 2.614 93 E HA 0.026 4.376 4.350 -0.000 0.000 0.245 93 E C 0.261 176.827 176.600 -0.056 0.000 1.039 93 E CA 0.422 56.791 56.400 -0.052 0.000 0.948 93 E CB -0.127 29.547 29.700 -0.043 0.000 0.937 93 E HN 0.571 nan 8.360 nan 0.000 0.498 94 D N 2.639 123.004 120.400 -0.058 0.000 3.060 94 D HA -0.285 4.355 4.640 -0.000 0.000 0.209 94 D C 0.782 177.045 176.300 -0.062 0.000 1.232 94 D CA 0.789 54.751 54.000 -0.063 0.000 0.841 94 D CB -0.533 40.234 40.800 -0.056 0.000 0.863 94 D HN 0.595 nan 8.370 nan 0.000 0.389 95 A N 2.344 125.127 122.820 -0.062 0.000 1.877 95 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 95 A C 2.403 180.041 177.584 0.088 0.000 1.186 95 A CA 2.115 54.158 52.037 0.010 0.000 0.620 95 A CB -0.705 18.281 19.000 -0.023 0.000 0.822 95 A HN 0.613 nan 8.150 nan 0.000 0.443 96 G N -0.723 108.028 108.800 -0.082 0.000 2.450 96 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 96 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 96 G C 1.504 176.427 174.900 0.038 0.000 1.130 96 G CA 1.346 46.403 45.100 -0.071 0.000 0.760 96 G HN 0.897 nan 8.290 nan 0.000 0.557 97 A N -0.412 122.391 122.820 -0.028 0.000 2.178 97 A HA 0.316 4.636 4.320 -0.000 0.000 0.211 97 A C 2.323 179.758 177.584 -0.249 0.000 1.157 97 A CA 0.779 52.774 52.037 -0.071 0.000 0.780 97 A CB 0.025 18.988 19.000 -0.062 0.000 0.828 97 A HN 0.374 nan 8.150 nan 0.000 0.476 98 R N -1.330 119.002 120.500 -0.280 0.000 2.320 98 R HA 0.191 4.530 4.340 -0.000 0.000 0.193 98 R C 1.214 177.290 176.300 -0.375 0.000 0.885 98 R CA 0.493 56.232 56.100 -0.602 0.000 1.085 98 R CB 0.166 30.245 30.300 -0.368 0.000 1.253 98 R HN 0.357 nan 8.270 nan 0.000 0.636 99 G N 1.195 109.891 108.800 -0.172 0.000 2.535 99 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 99 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 99 G C -1.168 173.409 174.900 -0.538 0.000 1.237 99 G CA -0.588 44.288 45.100 -0.374 0.000 0.986 99 G HN 0.023 nan 8.290 nan 0.000 0.494 100 L N -0.678 120.049 121.223 -0.827 0.000 2.317 100 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 100 L C -1.505 174.753 176.870 -1.019 0.000 1.024 100 L CA -0.798 53.627 54.840 -0.693 0.000 0.810 100 L CB 1.111 42.784 42.059 -0.643 0.000 1.240 100 L HN 0.345 nan 8.230 nan 0.000 0.427 101 F N 3.833 123.725 119.950 -0.096 0.000 2.573 101 F HA 0.473 5.000 4.527 -0.000 0.000 0.316 101 F C -0.558 175.231 175.800 -0.019 0.000 1.148 101 F CA -0.755 57.216 58.000 -0.049 0.000 0.940 101 F CB 2.117 41.090 39.000 -0.044 0.000 1.214 101 F HN 0.006 nan 8.300 nan 0.000 0.448 102 V N 4.364 124.376 119.914 0.162 0.000 2.334 102 V HA 0.580 4.700 4.120 -0.000 0.000 0.281 102 V C -0.267 175.898 176.094 0.119 0.000 1.016 102 V CA -0.732 61.639 62.300 0.120 0.000 0.832 102 V CB 1.304 33.189 31.823 0.103 0.000 0.999 102 V HN 0.677 nan 8.190 nan 0.000 0.439 103 R N 3.186 123.741 120.500 0.092 0.000 2.599 103 R HA 0.859 5.199 4.340 -0.000 0.000 0.295 103 R C -0.697 175.630 176.300 0.044 0.000 0.963 103 R CA -0.580 55.559 56.100 0.064 0.000 0.883 103 R CB 2.487 32.814 30.300 0.043 0.000 1.171 103 R HN 0.737 nan 8.270 nan 0.000 0.450 104 A N 2.611 125.452 122.820 0.035 0.000 2.343 104 A HA 0.608 4.928 4.320 -0.000 0.000 0.316 104 A C -0.894 176.701 177.584 0.017 0.000 1.104 104 A CA -0.663 51.390 52.037 0.026 0.000 0.768 104 A CB 0.804 19.821 19.000 0.028 0.000 1.213 104 A HN 0.948 nan 8.150 nan 0.000 0.456 105 N N 0.645 119.352 118.700 0.012 0.000 3.621 105 N HA 0.360 5.100 4.740 -0.000 0.000 0.345 105 N C -0.253 175.260 175.510 0.005 0.000 1.646 105 N CA -0.417 52.636 53.050 0.006 0.000 0.731 105 N CB 0.059 38.546 38.487 0.000 0.000 2.435 105 N HN 0.180 nan 8.380 nan 0.000 0.613 106 D N -0.654 119.747 120.400 0.002 0.000 2.182 106 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 106 D C -0.256 176.046 176.300 0.003 0.000 0.986 106 D CA 1.357 55.358 54.000 0.002 0.000 0.847 106 D CB -0.185 40.615 40.800 -0.001 0.000 0.942 106 D HN 0.461 nan 8.370 nan 0.000 0.467 107 D N -0.600 119.802 120.400 0.004 0.000 2.643 107 D HA 0.345 4.985 4.640 -0.000 0.000 0.244 107 D C 1.183 177.488 176.300 0.008 0.000 1.257 107 D CA 0.261 54.264 54.000 0.005 0.000 0.831 107 D CB 0.829 41.630 40.800 0.003 0.000 1.043 107 D HN 0.208 nan 8.370 nan 0.000 0.488 108 G N 1.251 110.057 108.800 0.010 0.000 2.578 108 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 108 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 108 G C -0.974 173.936 174.900 0.018 0.000 1.176 108 G CA -0.400 44.708 45.100 0.014 0.000 0.968 108 G HN 0.285 nan 8.290 nan 0.000 0.583 109 L N 0.347 121.583 121.223 0.021 0.000 2.410 109 L HA 0.844 5.184 4.340 -0.000 0.000 0.270 109 L C -0.890 175.999 176.870 0.031 0.000 0.983 109 L CA -0.466 54.391 54.840 0.028 0.000 0.822 109 L CB 2.112 44.190 42.059 0.031 0.000 1.285 109 L HN 0.711 nan 8.230 nan 0.000 0.409 110 Q N 5.357 125.180 119.800 0.037 0.000 2.330 110 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 110 Q C -1.268 174.767 176.000 0.059 0.000 1.022 110 Q CA -0.397 55.431 55.803 0.041 0.000 0.796 110 Q CB 2.512 31.271 28.738 0.034 0.000 1.271 110 Q HN 0.414 nan 8.270 nan 0.000 0.450 111 I N 1.430 122.035 120.570 0.058 0.000 2.377 111 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 111 I C -0.038 176.116 176.117 0.063 0.000 0.987 111 I CA -0.427 60.913 61.300 0.065 0.000 1.185 111 I CB 1.490 39.525 38.000 0.059 0.000 1.341 111 I HN 0.491 nan 8.210 nan 0.000 0.455 112 T N 4.261 118.862 114.554 0.079 0.000 2.886 112 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 112 T C -0.829 173.900 174.700 0.048 0.000 1.012 112 T CA -0.404 61.746 62.100 0.084 0.000 0.982 112 T CB 1.155 70.098 68.868 0.125 0.000 1.018 112 T HN 0.603 nan 8.240 nan 0.000 0.451 113 S N 3.028 118.750 115.700 0.036 0.000 2.733 113 S HA 0.362 4.832 4.470 -0.000 0.000 0.294 113 S C -0.382 174.273 174.600 0.091 0.000 1.149 113 S CA -0.352 57.848 58.200 0.001 0.000 1.034 113 S CB 0.266 63.454 63.200 -0.021 0.000 1.015 113 S HN 0.921 nan 8.310 nan 0.000 0.486 114 H N 3.116 122.158 119.070 -0.045 0.000 2.692 114 H HA -0.223 4.333 4.556 -0.000 0.000 0.316 114 H C 1.227 176.560 175.328 0.009 0.000 1.176 114 H CA 1.825 57.861 56.048 -0.020 0.000 1.142 114 H CB -1.134 28.610 29.762 -0.031 0.000 1.475 114 H HN 1.568 nan 8.280 nan 0.000 0.423 115 G N 0.354 109.202 108.800 0.080 0.000 2.257 115 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 115 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 115 G C 0.133 175.075 174.900 0.071 0.000 0.984 115 G CA 0.655 45.798 45.100 0.072 0.000 0.626 115 G HN 0.525 nan 8.290 nan 0.000 0.540 116 E N 0.457 120.705 120.200 0.080 0.000 2.152 116 E HA 0.384 4.734 4.350 -0.000 0.000 0.285 116 E C 0.389 177.017 176.600 0.048 0.000 1.043 116 E CA -0.805 55.628 56.400 0.055 0.000 0.839 116 E CB 1.509 31.238 29.700 0.048 0.000 1.069 116 E HN 0.365 nan 8.360 nan 0.000 0.399 117 L N 4.709 125.955 121.223 0.039 0.000 2.562 117 L HA -0.070 4.270 4.340 -0.000 0.000 0.271 117 L C 0.793 177.683 176.870 0.033 0.000 1.167 117 L CA 0.477 55.339 54.840 0.036 0.000 0.917 117 L CB 0.673 42.749 42.059 0.028 0.000 1.187 117 L HN 0.428 nan 8.230 nan 0.000 0.482 118 V N 6.468 126.404 119.914 0.036 0.000 3.379 118 V HA 0.376 4.496 4.120 -0.000 0.000 0.249 118 V C -0.100 176.015 176.094 0.035 0.000 1.184 118 V CA 0.307 62.628 62.300 0.035 0.000 1.106 118 V CB 0.761 32.606 31.823 0.037 0.000 0.826 118 V HN 0.654 nan 8.190 nan 0.000 0.465 119 L N 2.229 123.474 121.223 0.037 0.000 2.455 119 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 119 L C -2.293 174.596 176.870 0.032 0.000 0.968 119 L CA -0.221 54.640 54.840 0.034 0.000 0.827 119 L CB 2.133 44.216 42.059 0.039 0.000 1.317 119 L HN 0.425 nan 8.230 nan 0.000 0.407 120 D N 4.779 125.195 120.400 0.026 0.000 2.736 120 D HA 0.448 5.088 4.640 -0.000 0.000 0.243 120 D C -1.317 174.995 176.300 0.020 0.000 1.304 120 D CA -0.323 53.691 54.000 0.024 0.000 0.934 120 D CB 1.898 42.710 40.800 0.020 0.000 1.382 120 D HN 0.199 nan 8.370 nan 0.000 0.571 121 L N 1.674 122.909 121.223 0.021 0.000 2.329 121 L HA 0.482 4.821 4.340 -0.000 0.000 0.279 121 L C 0.824 177.704 176.870 0.016 0.000 1.014 121 L CA -0.704 54.147 54.840 0.018 0.000 0.814 121 L CB 1.639 43.710 42.059 0.020 0.000 1.257 121 L HN 0.630 nan 8.230 nan 0.000 0.424 122 S N 2.205 117.913 115.700 0.013 0.000 2.645 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.266 122 S C 1.192 175.798 174.600 0.011 0.000 1.258 122 S CA -0.497 57.709 58.200 0.011 0.000 0.990 122 S CB 0.951 64.156 63.200 0.009 0.000 0.967 122 S HN 0.585 nan 8.310 nan 0.000 0.556 123 K N 1.137 121.543 120.400 0.009 0.000 2.049 123 K HA -0.259 4.060 4.320 -0.000 0.000 0.219 123 K C 2.531 179.136 176.600 0.009 0.000 1.056 123 K CA 2.423 58.716 56.287 0.008 0.000 0.946 123 K CB -0.364 32.140 32.500 0.007 0.000 0.723 123 K HN 0.761 nan 8.250 nan 0.000 0.453 124 R N 0.650 121.155 120.500 0.008 0.000 2.073 124 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 124 R C 1.986 178.291 176.300 0.008 0.000 1.120 124 R CA 1.429 57.533 56.100 0.007 0.000 0.967 124 R CB -0.577 29.727 30.300 0.006 0.000 0.862 124 R HN 0.314 nan 8.270 nan 0.000 0.436 125 E N 1.078 121.284 120.200 0.009 0.000 2.085 125 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 125 E C 1.979 178.585 176.600 0.011 0.000 0.994 125 E CA 1.123 57.529 56.400 0.010 0.000 0.801 125 E CB -0.140 29.567 29.700 0.011 0.000 0.743 125 E HN 0.117 nan 8.360 nan 0.000 0.453 126 L N 0.740 121.971 121.223 0.012 0.000 2.056 126 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 126 L C 2.239 179.116 176.870 0.012 0.000 1.078 126 L CA 1.824 56.672 54.840 0.013 0.000 0.749 126 L CB -0.696 41.372 42.059 0.014 0.000 0.901 126 L HN 0.040 nan 8.230 nan 0.000 0.433 127 A N -1.331 121.495 122.820 0.010 0.000 2.015 127 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 127 A C 2.199 179.788 177.584 0.008 0.000 1.163 127 A CA 1.531 53.573 52.037 0.009 0.000 0.646 127 A CB -0.569 18.436 19.000 0.008 0.000 0.806 127 A HN 0.586 nan 8.150 nan 0.000 0.448 128 Q N -0.332 119.473 119.800 0.008 0.000 2.311 128 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 128 Q C 0.033 176.037 176.000 0.008 0.000 0.954 128 Q CA 0.206 56.013 55.803 0.007 0.000 0.885 128 Q CB -0.378 28.364 28.738 0.007 0.000 0.963 128 Q HN 0.353 nan 8.270 nan 0.000 0.471 129 L N 3.405 124.633 121.223 0.009 0.000 2.559 129 L HA 0.060 4.400 4.340 -0.000 0.000 0.282 129 L C -1.874 175.001 176.870 0.008 0.000 1.232 129 L CA -0.725 54.121 54.840 0.009 0.000 0.885 129 L CB -0.628 41.438 42.059 0.011 0.000 1.131 129 L HN 0.105 nan 8.230 nan 0.000 0.498 130 P HA 0.029 nan 4.420 nan 0.000 0.265 130 P C 0.222 177.527 177.300 0.007 0.000 1.187 130 P CA 0.140 63.244 63.100 0.007 0.000 0.766 130 P CB 0.550 32.254 31.700 0.006 0.000 0.820 131 A N 3.363 126.187 122.820 0.007 0.000 1.986 131 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 131 A C 1.348 178.936 177.584 0.007 0.000 1.171 131 A CA 2.065 54.106 52.037 0.007 0.000 0.640 131 A CB -0.911 18.093 19.000 0.006 0.000 0.811 131 A HN 0.664 nan 8.150 nan 0.000 0.451 132 D N -0.615 119.789 120.400 0.006 0.000 2.368 132 D HA 0.431 5.071 4.640 -0.000 0.000 0.218 132 D C 0.590 176.893 176.300 0.006 0.000 1.112 132 D CA 0.273 54.277 54.000 0.006 0.000 0.834 132 D CB -0.826 39.977 40.800 0.004 0.000 0.953 132 D HN 0.396 nan 8.370 nan 0.000 0.505 133 A N 0.261 123.086 122.820 0.008 0.000 2.586 133 A HA 0.354 4.674 4.320 -0.000 0.000 0.231 133 A C 0.378 177.968 177.584 0.011 0.000 1.055 133 A CA 0.334 52.377 52.037 0.009 0.000 0.756 133 A CB 0.006 19.012 19.000 0.011 0.000 0.988 133 A HN 0.204 nan 8.150 nan 0.000 0.509 134 T N 2.350 116.911 114.554 0.011 0.000 2.848 134 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 134 T C -0.249 174.462 174.700 0.017 0.000 0.995 134 T CA -0.096 62.011 62.100 0.012 0.000 0.970 134 T CB 0.864 69.736 68.868 0.007 0.000 0.976 134 T HN 0.438 nan 8.240 nan 0.000 0.441 135 I N 2.843 123.428 120.570 0.024 0.000 2.371 135 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 135 I C 0.481 176.617 176.117 0.032 0.000 1.028 135 I CA -0.298 61.020 61.300 0.031 0.000 1.345 135 I CB 0.927 38.952 38.000 0.041 0.000 1.407 135 I HN 0.684 nan 8.210 nan 0.000 0.501 136 A N 7.983 130.822 122.820 0.031 0.000 2.318 136 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 136 A C -0.603 177.010 177.584 0.049 0.000 1.170 136 A CA -0.446 51.608 52.037 0.029 0.000 0.810 136 A CB 0.574 19.584 19.000 0.017 0.000 1.198 136 A HN 0.654 nan 8.150 nan 0.000 0.484 137 I N 1.187 121.794 120.570 0.063 0.000 2.608 137 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 137 I C -0.018 176.158 176.117 0.097 0.000 1.049 137 I CA -0.399 60.968 61.300 0.112 0.000 1.063 137 I CB 2.468 40.597 38.000 0.216 0.000 1.248 137 I HN 0.545 nan 8.210 nan 0.000 0.424 138 S N 4.288 120.056 115.700 0.114 0.000 2.720 138 S HA 0.787 5.257 4.470 -0.000 0.000 0.278 138 S C -1.163 173.514 174.600 0.128 0.000 1.172 138 S CA -0.406 57.855 58.200 0.102 0.000 1.019 138 S CB 1.244 64.477 63.200 0.055 0.000 1.049 138 S HN 0.710 nan 8.310 nan 0.000 0.483 139 A N 3.947 126.875 122.820 0.180 0.000 2.267 139 A HA 0.766 5.086 4.320 -0.000 0.000 0.315 139 A C 0.381 178.030 177.584 0.107 0.000 1.297 139 A CA -0.381 51.740 52.037 0.139 0.000 0.865 139 A CB 0.574 19.665 19.000 0.152 0.000 1.165 139 A HN 0.984 nan 8.150 nan 0.000 0.513 140 T N -1.170 113.425 114.554 0.068 0.000 2.804 140 T HA 0.440 4.790 4.350 -0.000 0.000 0.272 140 T C 0.908 175.629 174.700 0.034 0.000 0.986 140 T CA 0.222 62.353 62.100 0.051 0.000 0.999 140 T CB 1.001 69.894 68.868 0.042 0.000 1.307 140 T HN 0.536 nan 8.240 nan 0.000 0.586 141 E N 0.047 120.262 120.200 0.026 0.000 2.152 141 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 141 E C 1.028 177.633 176.600 0.007 0.000 0.983 141 E CA 1.533 57.941 56.400 0.013 0.000 0.818 141 E CB -0.207 29.501 29.700 0.013 0.000 0.758 141 E HN 0.728 nan 8.360 nan 0.000 0.467 142 D N 0.043 120.450 120.400 0.013 0.000 2.240 142 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 142 D C 0.054 176.361 176.300 0.011 0.000 0.963 142 D CA 0.832 54.838 54.000 0.010 0.000 0.863 142 D CB 0.375 41.182 40.800 0.011 0.000 0.973 142 D HN 0.292 nan 8.370 nan 0.000 0.501 143 E N -0.951 119.260 120.200 0.017 0.000 2.390 143 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 143 E C -1.359 175.259 176.600 0.031 0.000 0.992 143 E CA -0.835 55.577 56.400 0.020 0.000 0.790 143 E CB 1.402 31.114 29.700 0.020 0.000 1.248 143 E HN -0.273 nan 8.360 nan 0.000 0.447 144 T N 1.389 115.962 114.554 0.032 0.000 2.794 144 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 144 T C -0.712 174.015 174.700 0.044 0.000 0.987 144 T CA -0.360 61.768 62.100 0.047 0.000 0.993 144 T CB 1.522 70.417 68.868 0.046 0.000 0.939 144 T HN 0.464 nan 8.240 nan 0.000 0.449 145 T N 1.696 116.281 114.554 0.052 0.000 2.861 145 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 145 T C -1.297 173.436 174.700 0.054 0.000 1.003 145 T CA -0.496 61.630 62.100 0.045 0.000 0.977 145 T CB 0.787 69.677 68.868 0.036 0.000 0.996 145 T HN 0.792 nan 8.240 nan 0.000 0.448 146 A N 2.678 125.526 122.820 0.047 0.000 2.449 146 A HA 0.997 5.317 4.320 -0.000 0.000 0.302 146 A C 0.016 177.624 177.584 0.039 0.000 1.048 146 A CA -0.197 51.870 52.037 0.051 0.000 0.708 146 A CB 1.678 20.713 19.000 0.058 0.000 1.274 146 A HN 1.360 nan 8.150 nan 0.000 0.410 147 G N 0.142 108.965 108.800 0.037 0.000 2.430 147 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 147 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 147 G C -1.571 173.345 174.900 0.027 0.000 1.330 147 G CA -0.691 44.427 45.100 0.029 0.000 0.813 147 G HN 0.568 nan 8.290 nan 0.000 0.487 148 I N 1.540 122.122 120.570 0.022 0.000 2.352 148 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 148 I C 0.913 177.039 176.117 0.015 0.000 1.036 148 I CA -0.525 60.786 61.300 0.018 0.000 1.336 148 I CB 0.787 38.796 38.000 0.016 0.000 1.407 148 I HN 0.517 nan 8.210 nan 0.000 0.497 149 E N 4.425 124.633 120.200 0.013 0.000 2.652 149 E HA 0.024 4.374 4.350 -0.000 0.000 0.255 149 E C 1.158 177.762 176.600 0.007 0.000 0.952 149 E CA 0.985 57.390 56.400 0.009 0.000 0.947 149 E CB 0.306 30.010 29.700 0.006 0.000 0.912 149 E HN 0.935 nan 8.360 nan 0.000 0.489 150 G N 4.128 112.932 108.800 0.006 0.000 2.189 150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 150 G C 0.077 174.981 174.900 0.006 0.000 0.975 150 G CA 0.578 45.681 45.100 0.005 0.000 0.644 150 G HN 0.629 nan 8.290 nan 0.000 0.537 151 D N 0.353 120.758 120.400 0.008 0.000 2.473 151 D HA 0.514 5.154 4.640 -0.000 0.000 0.226 151 D C 0.728 177.033 176.300 0.010 0.000 1.089 151 D CA -0.696 53.309 54.000 0.009 0.000 0.883 151 D CB 0.422 41.227 40.800 0.009 0.000 1.029 151 D HN 0.005 nan 8.370 nan 0.000 0.517 152 D N 0.910 121.315 120.400 0.009 0.000 2.349 152 D HA -0.085 4.555 4.640 -0.000 0.000 0.224 152 D C 1.516 177.821 176.300 0.009 0.000 1.029 152 D CA 0.394 54.399 54.000 0.009 0.000 0.879 152 D CB 0.197 41.002 40.800 0.008 0.000 0.906 152 D HN 0.400 nan 8.370 nan 0.000 0.528 153 S N -1.434 114.272 115.700 0.009 0.000 2.631 153 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 153 S C 1.441 176.047 174.600 0.011 0.000 0.958 153 S CA 0.368 58.574 58.200 0.009 0.000 0.920 153 S CB 0.383 63.588 63.200 0.008 0.000 0.776 153 S HN 0.047 nan 8.310 nan 0.000 0.517 154 T N 1.688 116.249 114.554 0.012 0.000 2.969 154 T HA 0.195 4.545 4.350 -0.000 0.000 0.258 154 T C 0.555 175.265 174.700 0.017 0.000 0.962 154 T CA 0.587 62.696 62.100 0.015 0.000 0.903 154 T CB -0.126 68.751 68.868 0.015 0.000 1.177 154 T HN 0.668 nan 8.240 nan 0.000 0.511 155 T N 0.832 115.396 114.554 0.017 0.000 2.919 155 T HA 0.463 4.813 4.350 -0.000 0.000 0.302 155 T C -0.283 174.428 174.700 0.019 0.000 1.031 155 T CA -0.354 61.758 62.100 0.019 0.000 1.127 155 T CB 1.246 70.125 68.868 0.018 0.000 0.952 155 T HN 0.206 nan 8.240 nan 0.000 0.540 156 E N 0.994 121.208 120.200 0.023 0.000 2.234 156 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 156 E C -1.108 175.506 176.600 0.024 0.000 0.877 156 E CA -0.678 55.735 56.400 0.022 0.000 0.758 156 E CB 2.093 31.806 29.700 0.023 0.000 1.170 156 E HN 0.788 nan 8.360 nan 0.000 0.415 157 T N 2.280 116.846 114.554 0.021 0.000 2.847 157 T HA 0.338 4.688 4.350 -0.000 0.000 0.291 157 T C -0.925 173.786 174.700 0.019 0.000 0.998 157 T CA -0.559 61.553 62.100 0.021 0.000 0.967 157 T CB 0.665 69.545 68.868 0.019 0.000 0.954 157 T HN 0.111 nan 8.240 nan 0.000 0.441 158 V N 5.974 125.900 119.914 0.020 0.000 2.389 158 V HA 0.301 4.421 4.120 -0.000 0.000 0.264 158 V C 0.805 176.906 176.094 0.012 0.000 1.049 158 V CA -0.400 61.910 62.300 0.015 0.000 0.932 158 V CB 0.811 32.643 31.823 0.016 0.000 1.011 158 V HN 0.941 nan 8.190 nan 0.000 0.475 159 E N 5.114 125.320 120.200 0.009 0.000 2.545 159 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 159 E C 0.202 176.803 176.600 0.002 0.000 1.508 159 E CA 0.035 56.439 56.400 0.007 0.000 1.774 159 E CB 0.109 29.813 29.700 0.007 0.000 1.460 159 E HN 0.564 nan 8.360 nan 0.000 0.449 160 R N -0.102 120.398 120.500 -0.000 0.000 2.817 160 R HA 0.228 4.568 4.340 -0.000 0.000 0.268 160 R C -1.012 175.279 176.300 -0.016 0.000 1.027 160 R CA -1.047 55.047 56.100 -0.010 0.000 0.928 160 R CB 1.029 31.320 30.300 -0.014 0.000 1.228 160 R HN -0.001 nan 8.270 nan 0.000 0.469 161 D N 1.269 121.651 120.400 -0.031 0.000 2.352 161 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 161 D C -0.482 175.771 176.300 -0.079 0.000 1.224 161 D CA 0.228 54.201 54.000 -0.045 0.000 0.879 161 D CB 1.030 41.799 40.800 -0.052 0.000 1.057 161 D HN 0.165 nan 8.370 nan 0.000 0.491 162 V N 5.363 125.244 119.914 -0.055 0.000 2.925 162 V HA 0.162 4.282 4.120 -0.000 0.000 0.361 162 V C 0.785 176.868 176.094 -0.019 0.000 1.361 162 V CA -0.374 61.893 62.300 -0.055 0.000 1.184 162 V CB -0.170 31.647 31.823 -0.009 0.000 1.245 162 V HN 0.423 nan 8.190 nan 0.000 0.575 163 R N 2.896 123.378 120.500 -0.031 0.000 2.543 163 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 163 R C -2.276 174.061 176.300 0.061 0.000 1.074 163 R CA -1.174 54.935 56.100 0.015 0.000 1.076 163 R CB 0.601 30.916 30.300 0.024 0.000 0.993 163 R HN 0.224 nan 8.270 nan 0.000 0.459 164 P HA 0.093 nan 4.420 nan 0.000 0.277 164 P C -0.471 176.813 177.300 -0.027 0.000 1.240 164 P CA -0.371 62.699 63.100 -0.051 0.000 0.798 164 P CB 0.632 32.162 31.700 -0.283 0.000 0.979 165 I N 2.436 122.976 120.570 -0.051 0.000 2.588 165 I HA 0.113 4.283 4.170 -0.000 0.000 0.283 165 I C 1.049 177.031 176.117 -0.225 0.000 1.119 165 I CA 0.356 61.584 61.300 -0.119 0.000 1.419 165 I CB -0.328 37.604 38.000 -0.114 0.000 1.394 165 I HN 0.284 nan 8.210 nan 0.000 0.562 169 I N 0.786 121.044 120.570 -0.521 0.000 2.418 169 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 169 I C -1.273 174.512 176.117 -0.552 0.000 1.008 169 I CA -0.836 60.275 61.300 -0.316 0.000 1.104 169 I CB 0.983 38.925 38.000 -0.096 0.000 1.264 169 I HN 0.445 nan 8.210 nan 0.000 0.438 170 Y N 3.304 123.626 120.300 0.038 0.000 2.446 170 Y HA 0.632 5.182 4.550 -0.000 0.000 0.345 170 Y C 0.567 176.506 175.900 0.064 0.000 0.984 170 Y CA -0.715 57.415 58.100 0.051 0.000 1.058 170 Y CB 2.315 40.812 38.460 0.062 0.000 1.220 170 Y HN 0.491 nan 8.280 nan 0.000 0.455 171 T N 1.149 115.811 114.554 0.180 0.000 2.894 171 T HA 0.334 4.684 4.350 -0.000 0.000 0.309 171 T C -0.356 174.407 174.700 0.106 0.000 1.208 171 T CA -0.622 61.554 62.100 0.126 0.000 1.016 171 T CB 1.227 70.143 68.868 0.079 0.000 1.192 171 T HN 0.698 nan 8.240 nan 0.000 0.491 172 E N 2.401 122.653 120.200 0.086 0.000 2.548 172 E HA 0.179 4.529 4.350 -0.000 0.000 0.206 172 E C -0.041 176.588 176.600 0.048 0.000 1.005 172 E CA -0.383 56.054 56.400 0.062 0.000 0.951 172 E CB 0.311 30.042 29.700 0.052 0.000 1.035 172 E HN 0.330 nan 8.360 nan 0.000 0.470 173 L N 2.941 124.194 121.223 0.049 0.000 2.514 173 L HA -0.061 4.279 4.340 -0.000 0.000 0.280 173 L C 1.083 177.972 176.870 0.031 0.000 1.223 173 L CA 0.387 55.251 54.840 0.038 0.000 0.864 173 L CB 0.039 42.121 42.059 0.038 0.000 1.118 173 L HN 0.163 nan 8.230 nan 0.000 0.494 174 E N 1.765 121.980 120.200 0.025 0.000 2.360 174 E HA 0.117 4.467 4.350 -0.000 0.000 0.269 174 E C 0.616 177.227 176.600 0.019 0.000 1.022 174 E CA -0.255 56.158 56.400 0.021 0.000 0.887 174 E CB 0.482 30.192 29.700 0.017 0.000 0.990 174 E HN 0.506 nan 8.360 nan 0.000 0.426 175 S N 3.125 118.836 115.700 0.018 0.000 2.359 175 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 175 S C 1.385 175.993 174.600 0.013 0.000 1.039 175 S CA 2.007 60.216 58.200 0.016 0.000 1.042 175 S CB -0.621 62.588 63.200 0.015 0.000 0.915 175 S HN 0.781 nan 8.310 nan 0.000 0.439 176 N N 1.816 120.523 118.700 0.012 0.000 2.635 176 N HA 0.065 4.805 4.740 -0.000 0.000 0.191 176 N C 1.112 176.628 175.510 0.010 0.000 1.155 176 N CA 0.670 53.726 53.050 0.010 0.000 0.927 176 N CB -0.119 38.373 38.487 0.009 0.000 0.976 176 N HN 0.386 nan 8.380 nan 0.000 0.448 177 A N 0.289 123.116 122.820 0.012 0.000 2.238 177 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 177 A C 2.289 179.880 177.584 0.011 0.000 1.177 177 A CA 0.494 52.538 52.037 0.012 0.000 0.804 177 A CB -0.454 18.555 19.000 0.015 0.000 0.823 177 A HN 0.411 nan 8.150 nan 0.000 0.482 178 A N 0.539 123.365 122.820 0.010 0.000 1.859 178 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 178 A C 2.500 180.087 177.584 0.006 0.000 1.198 178 A CA 2.197 54.239 52.037 0.008 0.000 0.629 178 A CB -1.146 17.858 19.000 0.007 0.000 0.830 178 A HN 1.083 nan 8.150 nan 0.000 0.446 179 A N -0.483 122.340 122.820 0.005 0.000 1.930 179 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 179 A C 1.787 179.373 177.584 0.003 0.000 1.175 179 A CA 1.799 53.838 52.037 0.003 0.000 0.627 179 A CB -0.581 18.421 19.000 0.003 0.000 0.815 179 A HN 0.533 nan 8.150 nan 0.000 0.443 180 D N -0.158 120.245 120.400 0.005 0.000 2.084 180 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 180 D C 1.818 178.121 176.300 0.005 0.000 0.990 180 D CA 1.077 55.080 54.000 0.005 0.000 0.826 180 D CB -0.313 40.490 40.800 0.007 0.000 0.971 180 D HN 0.259 nan 8.370 nan 0.000 0.453 181 L N 0.716 121.944 121.223 0.007 0.000 2.027 181 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 181 L C 2.566 179.439 176.870 0.005 0.000 1.074 181 L CA 1.043 55.888 54.840 0.009 0.000 0.745 181 L CB -0.965 41.101 42.059 0.013 0.000 0.898 181 L HN 0.043 nan 8.230 nan 0.000 0.433 182 L N -0.790 120.435 121.223 0.003 0.000 2.083 182 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 182 L C 2.129 178.998 176.870 -0.003 0.000 1.083 182 L CA 0.917 55.756 54.840 -0.001 0.000 0.752 182 L CB -0.547 41.511 42.059 -0.001 0.000 0.899 182 L HN 0.321 nan 8.230 nan 0.000 0.433 183 N N 0.122 118.821 118.700 -0.001 0.000 2.289 183 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 183 N C 1.520 177.028 175.510 -0.003 0.000 1.016 183 N CA 1.283 54.331 53.050 -0.003 0.000 0.872 183 N CB -0.122 38.364 38.487 -0.001 0.000 0.973 183 N HN 0.298 nan 8.380 nan 0.000 0.433 184 A N -0.943 121.876 122.820 -0.001 0.000 2.275 184 A HA 0.483 4.803 4.320 -0.000 0.000 0.212 184 A C 1.321 178.904 177.584 -0.003 0.000 1.201 184 A CA 0.622 52.658 52.037 -0.000 0.000 0.843 184 A CB -0.164 18.838 19.000 0.003 0.000 0.873 184 A HN 0.272 nan 8.150 nan 0.000 0.492 185 G N -1.224 107.572 108.800 -0.006 0.000 2.148 185 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.203 185 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.203 185 G C 0.037 174.930 174.900 -0.011 0.000 0.993 185 G CA -0.026 45.067 45.100 -0.011 0.000 0.661 185 G HN 0.917 nan 8.290 nan 0.000 0.518 186 L N 1.639 122.860 121.223 -0.004 0.000 2.628 186 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 186 L C 0.200 177.065 176.870 -0.008 0.000 1.209 186 L CA 0.627 55.467 54.840 0.000 0.000 0.930 186 L CB 0.320 42.384 42.059 0.009 0.000 1.183 186 L HN 0.434 nan 8.230 nan 0.000 0.492 187 N N 3.966 122.658 118.700 -0.013 0.000 2.516 187 N HA 0.609 5.349 4.740 -0.000 0.000 0.268 187 N C -2.093 173.387 175.510 -0.049 0.000 1.096 187 N CA -0.157 52.876 53.050 -0.029 0.000 0.954 187 N CB 1.862 40.321 38.487 -0.047 0.000 1.676 187 N HN 0.742 nan 8.380 nan 0.000 0.490 188 A N 2.364 125.153 122.820 -0.052 0.000 2.374 188 A HA 0.472 4.792 4.320 -0.000 0.000 0.305 188 A C -1.604 175.919 177.584 -0.101 0.000 1.053 188 A CA -0.553 51.399 52.037 -0.141 0.000 0.726 188 A CB 1.066 20.063 19.000 -0.004 0.000 1.229 188 A HN 0.722 nan 8.150 nan 0.000 0.431 189 H N 2.073 120.913 119.070 -0.384 0.000 2.924 189 H HA 0.534 5.090 4.556 -0.000 0.000 0.333 189 H C -1.815 173.388 175.328 -0.209 0.000 0.979 189 H CA -0.390 55.521 56.048 -0.228 0.000 1.326 189 H CB 1.707 31.357 29.762 -0.186 0.000 1.600 189 H HN 0.730 nan 8.280 nan 0.000 0.520 190 V N 4.173 123.851 119.914 -0.394 0.000 2.459 190 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 190 V C -0.806 175.067 176.094 -0.368 0.000 1.029 190 V CA -0.537 61.624 62.300 -0.232 0.000 0.874 190 V CB 1.794 33.688 31.823 0.118 0.000 0.985 190 V HN 0.823 nan 8.190 nan 0.000 0.438 191 E N 4.967 125.015 120.200 -0.254 0.000 2.158 191 E HA 0.684 5.034 4.350 -0.000 0.000 0.271 191 E C -1.156 175.407 176.600 -0.061 0.000 0.911 191 E CA -0.379 55.919 56.400 -0.170 0.000 0.767 191 E CB 1.596 31.222 29.700 -0.125 0.000 1.120 191 E HN 0.810 nan 8.360 nan 0.000 0.405 192 I N 3.651 124.176 120.570 -0.074 0.000 2.465 192 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 192 I C -0.582 175.496 176.117 -0.065 0.000 1.014 192 I CA -1.075 60.169 61.300 -0.093 0.000 1.093 192 I CB 1.890 39.751 38.000 -0.231 0.000 1.267 192 I HN 0.436 nan 8.210 nan 0.000 0.431 193 N N 3.431 122.112 118.700 -0.032 0.000 2.457 193 N HA 0.203 4.943 4.740 -0.000 0.000 0.250 193 N C 0.355 175.868 175.510 0.006 0.000 0.982 193 N CA -0.162 52.882 53.050 -0.011 0.000 0.941 193 N CB 1.531 40.024 38.487 0.010 0.000 1.120 193 N HN 0.484 nan 8.380 nan 0.000 0.505 194 S N 2.284 117.971 115.700 -0.021 0.000 2.419 194 S HA -0.137 4.332 4.470 -0.000 0.000 0.233 194 S C 0.793 175.384 174.600 -0.015 0.000 1.016 194 S CA 0.744 58.938 58.200 -0.011 0.000 0.974 194 S CB -0.332 62.838 63.200 -0.051 0.000 0.786 194 S HN 0.721 nan 8.310 nan 0.000 0.492 195 R N 1.219 121.691 120.500 -0.047 0.000 2.267 195 R HA 0.353 4.693 4.340 -0.000 0.000 0.319 195 R C -0.418 175.867 176.300 -0.025 0.000 1.067 195 R CA -0.302 55.717 56.100 -0.136 0.000 0.936 195 R CB 0.067 30.311 30.300 -0.094 0.000 1.006 195 R HN 0.170 nan 8.270 nan 0.000 0.452 196 F N 0.448 120.391 119.950 -0.011 0.000 2.661 196 F HA 0.572 5.099 4.527 -0.000 0.000 0.347 196 F C 0.493 176.293 175.800 0.000 0.000 1.086 196 F CA -1.089 56.910 58.000 -0.003 0.000 1.016 196 F CB 0.178 39.180 39.000 0.003 0.000 1.368 196 F HN 0.540 nan 8.300 nan 0.000 0.505 197 T N 0.000 114.742 114.554 0.313 0.000 3.816 197 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 197 T CA 0.000 62.196 62.100 0.159 0.000 1.349 197 T CB 0.000 68.942 68.868 0.123 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658