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 3dba_1_B DATA FIRST_RESID 55 DATA SEQUENCE RLEECNILFE LLTEIQDEAG SMEKIVHKTL QRLSQLLAAD RCSMFICRSR DATA SEQUENCE NGIPEVATRL LNVTPTSKFE DNLVNPDKET VFPLDIGIAG WVAHTKKFFN DATA SEQUENCE IPDVKKNNHF SDYLDKKTGY TTVNMMAIPI TQGKEVLAVV MALNKLNASE DATA SEQUENCE FSKEDEEVFK KYLNFISLVL R 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 55 R HA 0.000 nan 4.340 nan 0.000 0.208 55 R C 0.000 176.303 176.300 0.006 0.000 0.893 55 R CA 0.000 56.106 56.100 0.009 0.000 0.921 55 R CB 0.000 30.305 30.300 0.008 0.000 0.687 56 L N 1.216 122.440 121.223 0.002 0.000 2.131 56 L HA 0.093 4.434 4.340 0.002 0.000 0.210 56 L C 1.647 178.516 176.870 -0.003 0.000 1.092 56 L CA 2.386 57.223 54.840 -0.006 0.000 0.759 56 L CB -0.609 41.445 42.059 -0.008 0.000 0.903 56 L HN 0.250 nan 8.230 nan 0.000 0.435 57 E N -0.597 119.609 120.200 0.010 0.000 2.489 57 E HA -0.067 4.284 4.350 0.002 0.000 0.193 57 E C 1.530 178.152 176.600 0.037 0.000 1.057 57 E CA -0.082 56.332 56.400 0.023 0.000 0.866 57 E CB -0.054 29.661 29.700 0.025 0.000 0.916 57 E HN 0.406 nan 8.360 nan 0.000 0.500 58 E N 0.701 120.918 120.200 0.029 0.000 2.038 58 E HA -0.211 4.140 4.350 0.002 0.000 0.195 58 E C 1.871 178.508 176.600 0.062 0.000 1.000 58 E CA 1.304 57.727 56.400 0.038 0.000 0.803 58 E CB -0.810 28.906 29.700 0.027 0.000 0.750 58 E HN 0.425 nan 8.360 nan 0.000 0.448 59 C N 1.247 120.579 119.300 0.054 0.000 2.413 59 C HA -0.150 4.311 4.460 0.002 0.000 0.277 59 C C 2.466 177.566 174.990 0.182 0.000 1.265 59 C CA 1.022 60.093 59.018 0.088 0.000 1.752 59 C CB -1.124 26.617 27.740 0.001 0.000 1.998 59 C HN 0.361 nan 8.230 nan 0.000 0.489 60 N N 0.423 119.221 118.700 0.163 0.000 2.173 60 N HA 0.038 4.779 4.740 0.002 0.000 0.184 60 N C 1.669 177.295 175.510 0.193 0.000 1.025 60 N CA 1.064 54.256 53.050 0.236 0.000 0.852 60 N CB -0.498 38.090 38.487 0.169 0.000 0.998 60 N HN 0.485 nan 8.380 nan 0.000 0.427 61 I N 0.774 121.413 120.570 0.115 0.000 2.185 61 I HA -0.295 3.876 4.170 0.002 0.000 0.246 61 I C 1.638 177.804 176.117 0.082 0.000 1.088 61 I CA 1.147 62.493 61.300 0.077 0.000 1.347 61 I CB -0.057 37.972 38.000 0.049 0.000 1.041 61 I HN 0.152 nan 8.210 nan 0.000 0.415 62 L N -1.002 120.286 121.223 0.108 0.000 2.141 62 L HA -0.222 4.119 4.340 0.002 0.000 0.209 62 L C 2.420 179.388 176.870 0.164 0.000 1.094 62 L CA 0.956 55.859 54.840 0.106 0.000 0.763 62 L CB -0.585 41.533 42.059 0.098 0.000 0.908 62 L HN 0.218 nan 8.230 nan 0.000 0.437 63 F N 1.230 121.207 119.950 0.045 0.000 2.163 63 F HA -0.121 4.407 4.527 0.002 0.000 0.297 63 F C 2.360 178.168 175.800 0.013 0.000 1.094 63 F CA 1.389 59.410 58.000 0.035 0.000 1.290 63 F CB -0.045 39.002 39.000 0.079 0.000 1.017 63 F HN -0.049 nan 8.300 nan 0.000 0.483 64 E N 0.358 120.520 120.200 -0.062 0.000 2.106 64 E HA -0.167 4.184 4.350 0.002 0.000 0.192 64 E C 2.072 178.598 176.600 -0.123 0.000 0.984 64 E CA 1.124 57.430 56.400 -0.157 0.000 0.806 64 E CB -0.582 29.092 29.700 -0.044 0.000 0.750 64 E HN 0.463 nan 8.360 nan 0.000 0.458 65 L N -0.035 121.157 121.223 -0.051 0.000 1.989 65 L HA -0.165 4.177 4.340 0.002 0.000 0.211 65 L C 1.927 178.759 176.870 -0.063 0.000 1.071 65 L CA 1.704 56.520 54.840 -0.039 0.000 0.749 65 L CB -0.302 41.754 42.059 -0.005 0.000 0.890 65 L HN 0.159 nan 8.230 nan 0.000 0.431 66 L N -0.725 120.460 121.223 -0.062 0.000 2.291 66 L HA -0.114 4.227 4.340 0.002 0.000 0.214 66 L C 2.239 179.035 176.870 -0.124 0.000 1.120 66 L CA 1.442 56.245 54.840 -0.060 0.000 0.799 66 L CB -0.627 41.436 42.059 0.006 0.000 0.925 66 L HN 0.574 nan 8.230 nan 0.000 0.446 67 T N -4.146 110.265 114.554 -0.239 0.000 3.057 67 T HA -0.049 4.302 4.350 0.002 0.000 0.254 67 T C 1.469 176.062 174.700 -0.178 0.000 1.094 67 T CA 0.504 62.439 62.100 -0.276 0.000 1.088 67 T CB 0.008 68.560 68.868 -0.527 0.000 0.934 67 T HN 0.529 nan 8.240 nan 0.000 0.497 68 E N 2.301 122.417 120.200 -0.141 0.000 2.250 68 E HA 0.048 4.399 4.350 0.002 0.000 0.192 68 E C 0.989 177.549 176.600 -0.067 0.000 0.986 68 E CA -0.098 56.245 56.400 -0.095 0.000 0.849 68 E CB -0.663 28.988 29.700 -0.080 0.000 0.797 68 E HN 0.747 nan 8.360 nan 0.000 0.482 69 I N 2.120 122.654 120.570 -0.061 0.000 2.357 69 I HA -0.018 4.154 4.170 0.002 0.000 0.300 69 I C 1.705 177.794 176.117 -0.046 0.000 1.159 69 I CA -0.550 60.724 61.300 -0.044 0.000 1.339 69 I CB 0.599 38.579 38.000 -0.034 0.000 1.458 69 I HN 0.017 nan 8.210 nan 0.000 0.577 70 Q N 3.495 123.269 119.800 -0.043 0.000 2.077 70 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 70 Q C -0.223 175.756 176.000 -0.035 0.000 0.989 70 Q CA 1.491 57.267 55.803 -0.044 0.000 0.853 70 Q CB -0.726 27.990 28.738 -0.036 0.000 0.907 70 Q HN 0.702 nan 8.270 nan 0.000 0.418 71 D N 2.190 122.575 120.400 -0.025 0.000 2.424 71 D HA 0.046 4.687 4.640 0.002 0.000 0.244 71 D C -0.066 176.225 176.300 -0.015 0.000 1.134 71 D CA 0.197 54.188 54.000 -0.016 0.000 0.881 71 D CB 0.792 41.585 40.800 -0.011 0.000 1.191 71 D HN 0.248 nan 8.370 nan 0.000 0.445 72 E N 0.925 121.120 120.200 -0.008 0.000 2.365 72 E HA 0.090 4.441 4.350 0.002 0.000 0.188 72 E C 0.071 176.676 176.600 0.008 0.000 1.102 72 E CA -0.172 56.228 56.400 0.000 0.000 0.927 72 E CB 0.170 29.876 29.700 0.009 0.000 1.073 72 E HN 0.370 nan 8.360 nan 0.000 0.467 73 A N 1.342 124.164 122.820 0.004 0.000 3.077 73 A HA 0.340 4.661 4.320 0.002 0.000 0.255 73 A C 0.999 178.587 177.584 0.007 0.000 1.728 73 A CA 0.110 52.151 52.037 0.008 0.000 1.383 73 A CB -0.473 18.530 19.000 0.005 0.000 1.097 73 A HN 0.270 nan 8.150 nan 0.000 0.634 74 G N -0.015 108.790 108.800 0.010 0.000 5.542 74 G HA2 0.405 4.366 3.960 0.002 0.000 0.207 74 G HA3 0.405 4.366 3.960 0.002 0.000 0.207 74 G C 0.045 174.948 174.900 0.004 0.000 0.764 74 G CA 0.472 45.575 45.100 0.005 0.000 0.692 74 G HN 1.782 nan 8.290 nan 0.000 0.330 75 S N -0.244 115.469 115.700 0.022 0.000 3.367 75 S HA -0.233 4.238 4.470 0.002 0.000 0.479 75 S C 1.086 175.699 174.600 0.022 0.000 0.735 75 S CA 0.636 58.855 58.200 0.032 0.000 1.365 75 S CB -1.599 61.613 63.200 0.019 0.000 1.037 75 S HN 0.312 nan 8.310 nan 0.000 0.752 76 M N 1.001 120.631 119.600 0.050 0.000 2.659 76 M HA 0.027 4.508 4.480 0.002 0.000 0.243 76 M C 1.562 177.910 176.300 0.080 0.000 1.111 76 M CA 0.924 56.266 55.300 0.070 0.000 1.070 76 M CB -0.926 31.720 32.600 0.077 0.000 1.525 76 M HN 0.694 nan 8.290 nan 0.000 0.517 77 E N 0.510 120.767 120.200 0.095 0.000 2.299 77 E HA -0.003 4.348 4.350 0.002 0.000 0.193 77 E C 1.822 178.522 176.600 0.167 0.000 0.998 77 E CA 0.651 57.157 56.400 0.176 0.000 0.851 77 E CB 0.037 29.895 29.700 0.264 0.000 0.795 77 E HN 0.357 nan 8.360 nan 0.000 0.492 78 K N 0.182 120.518 120.400 -0.106 0.000 2.057 78 K HA -0.029 4.292 4.320 0.002 0.000 0.206 78 K C 1.965 178.571 176.600 0.009 0.000 1.050 78 K CA 0.974 57.079 56.287 -0.303 0.000 0.935 78 K CB -0.110 32.122 32.500 -0.446 0.000 0.715 78 K HN 0.173 nan 8.250 nan 0.000 0.439 79 I N 0.640 121.240 120.570 0.050 0.000 2.315 79 I HA -0.239 3.932 4.170 0.002 0.000 0.248 79 I C 2.193 178.390 176.117 0.135 0.000 1.117 79 I CA 0.839 62.203 61.300 0.107 0.000 1.404 79 I CB -0.194 37.882 38.000 0.127 0.000 1.071 79 I HN -0.092 nan 8.210 nan 0.000 0.419 80 V N 0.634 120.630 119.914 0.136 0.000 2.343 80 V HA -0.319 3.802 4.120 0.002 0.000 0.247 80 V C 2.492 178.691 176.094 0.175 0.000 1.051 80 V CA 2.093 64.481 62.300 0.146 0.000 1.036 80 V CB -0.990 30.916 31.823 0.138 0.000 0.654 80 V HN 0.544 nan 8.190 nan 0.000 0.451 81 H N 0.801 119.953 119.070 0.136 0.000 2.270 81 H HA -0.175 4.382 4.556 0.002 0.000 0.299 81 H C 2.452 177.842 175.328 0.104 0.000 1.077 81 H CA 2.152 58.298 56.048 0.164 0.000 1.294 81 H CB 0.059 30.012 29.762 0.319 0.000 1.371 81 H HN 0.331 nan 8.280 nan 0.000 0.491 82 K N -0.504 119.887 120.400 -0.015 0.000 2.044 82 K HA -0.151 4.170 4.320 0.002 0.000 0.210 82 K C 2.398 178.947 176.600 -0.084 0.000 1.049 82 K CA 1.969 58.203 56.287 -0.087 0.000 0.927 82 K CB -0.218 32.295 32.500 0.022 0.000 0.713 82 K HN 0.232 nan 8.250 nan 0.000 0.443 83 T N 0.976 115.533 114.554 0.004 0.000 2.821 83 T HA -0.025 4.326 4.350 0.002 0.000 0.267 83 T C 1.691 176.333 174.700 -0.097 0.000 1.046 83 T CA 0.722 62.831 62.100 0.015 0.000 1.139 83 T CB -0.017 68.962 68.868 0.184 0.000 0.871 83 T HN 0.118 nan 8.240 nan 0.000 0.454 84 L N 0.594 121.779 121.223 -0.063 0.000 2.275 84 L HA -0.086 4.255 4.340 0.002 0.000 0.215 84 L C 2.800 179.591 176.870 -0.132 0.000 1.119 84 L CA 1.142 55.936 54.840 -0.076 0.000 0.790 84 L CB -0.414 41.654 42.059 0.014 0.000 0.919 84 L HN 0.411 nan 8.230 nan 0.000 0.443 85 Q N -0.581 119.103 119.800 -0.192 0.000 1.990 85 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 85 Q C 2.349 178.255 176.000 -0.155 0.000 0.980 85 Q CA 1.109 56.808 55.803 -0.173 0.000 0.832 85 Q CB -0.065 28.550 28.738 -0.205 0.000 0.897 85 Q HN 0.335 nan 8.270 nan 0.000 0.427 86 R N 0.747 121.132 120.500 -0.192 0.000 2.105 86 R HA -0.109 4.232 4.340 0.002 0.000 0.239 86 R C 2.229 178.307 176.300 -0.369 0.000 1.135 86 R CA 0.873 56.837 56.100 -0.226 0.000 0.967 86 R CB -0.996 29.188 30.300 -0.193 0.000 0.861 86 R HN 0.350 nan 8.270 nan 0.000 0.442 87 L N 0.769 121.674 121.223 -0.531 0.000 2.079 87 L HA -0.184 4.157 4.340 0.002 0.000 0.210 87 L C 2.001 178.773 176.870 -0.164 0.000 1.081 87 L CA 1.492 56.035 54.840 -0.495 0.000 0.752 87 L CB -0.268 41.574 42.059 -0.363 0.000 0.896 87 L HN 0.160 nan 8.230 nan 0.000 0.433 88 S N -0.636 115.007 115.700 -0.096 0.000 2.356 88 S HA -0.283 4.188 4.470 0.002 0.000 0.223 88 S C 1.712 176.316 174.600 0.006 0.000 1.032 88 S CA 1.565 59.761 58.200 -0.007 0.000 1.005 88 S CB -0.197 63.004 63.200 0.002 0.000 0.867 88 S HN 0.470 nan 8.310 nan 0.000 0.449 89 Q N 0.582 120.367 119.800 -0.026 0.000 2.014 89 Q HA -0.129 4.212 4.340 0.002 0.000 0.207 89 Q C 1.883 177.893 176.000 0.016 0.000 0.993 89 Q CA 1.513 57.313 55.803 -0.004 0.000 0.850 89 Q CB -0.229 28.497 28.738 -0.019 0.000 0.916 89 Q HN 0.480 nan 8.270 nan 0.000 0.417 90 L N 0.249 121.474 121.223 0.002 0.000 2.478 90 L HA -0.038 4.303 4.340 0.002 0.000 0.223 90 L C 1.979 178.895 176.870 0.077 0.000 1.140 90 L CA 0.100 54.966 54.840 0.043 0.000 0.842 90 L CB -0.030 42.068 42.059 0.065 0.000 0.953 90 L HN 0.311 nan 8.230 nan 0.000 0.452 91 L N -0.162 121.109 121.223 0.080 0.000 2.354 91 L HA 0.185 4.526 4.340 0.002 0.000 0.212 91 L C 1.455 178.445 176.870 0.200 0.000 1.091 91 L CA 0.385 55.315 54.840 0.149 0.000 0.828 91 L CB -0.141 41.992 42.059 0.123 0.000 0.973 91 L HN 0.288 nan 8.230 nan 0.000 0.461 92 A N 0.887 123.789 122.820 0.136 0.000 2.791 92 A HA -0.162 4.159 4.320 0.002 0.000 0.292 92 A C 0.618 178.312 177.584 0.183 0.000 1.487 92 A CA 0.554 52.663 52.037 0.121 0.000 0.760 92 A CB -2.047 17.003 19.000 0.084 0.000 1.031 92 A HN 0.397 nan 8.150 nan 0.000 0.503 93 A N -0.457 122.512 122.820 0.248 0.000 2.363 93 A HA 0.515 4.836 4.320 0.002 0.000 0.270 93 A C 0.977 178.676 177.584 0.193 0.000 1.121 93 A CA 0.605 52.839 52.037 0.329 0.000 0.800 93 A CB 0.253 19.448 19.000 0.326 0.000 1.052 93 A HN 0.746 nan 8.150 nan 0.000 0.493 94 D N 0.935 121.449 120.400 0.189 0.000 2.123 94 D HA -0.077 4.564 4.640 0.002 0.000 0.196 94 D C 0.598 176.983 176.300 0.142 0.000 0.992 94 D CA 1.623 55.722 54.000 0.164 0.000 0.833 94 D CB 0.174 41.106 40.800 0.220 0.000 0.954 94 D HN 0.624 nan 8.370 nan 0.000 0.455 95 R N -1.660 118.929 120.500 0.150 0.000 2.707 95 R HA 0.572 4.913 4.340 0.002 0.000 0.272 95 R C -1.367 174.992 176.300 0.098 0.000 1.011 95 R CA -0.816 55.329 56.100 0.075 0.000 0.893 95 R CB 2.058 32.330 30.300 -0.046 0.000 1.233 95 R HN -0.010 nan 8.270 nan 0.000 0.464 96 C N 0.764 120.113 119.300 0.081 0.000 2.707 96 C HA 0.799 5.260 4.460 0.002 0.000 0.313 96 C C -0.263 174.800 174.990 0.121 0.000 1.209 96 C CA -0.487 58.599 59.018 0.113 0.000 1.635 96 C CB 1.910 29.714 27.740 0.107 0.000 2.206 96 C HN 0.944 nan 8.230 nan 0.000 0.485 97 S N 1.799 117.606 115.700 0.178 0.000 2.618 97 S HA 0.811 5.282 4.470 0.002 0.000 0.277 97 S C -1.136 173.614 174.600 0.251 0.000 1.138 97 S CA -0.668 57.650 58.200 0.196 0.000 0.844 97 S CB 1.631 64.996 63.200 0.275 0.000 1.127 97 S HN 0.842 nan 8.310 nan 0.000 0.474 98 M N 1.994 121.713 119.600 0.198 0.000 2.326 98 M HA 0.581 5.062 4.480 0.002 0.000 0.306 98 M C -2.292 174.123 176.300 0.190 0.000 1.054 98 M CA -0.658 54.783 55.300 0.236 0.000 0.922 98 M CB 1.258 33.951 32.600 0.156 0.000 1.632 98 M HN 0.801 nan 8.290 nan 0.000 0.436 99 F N 4.787 124.791 119.950 0.089 0.000 2.411 99 F HA 0.451 4.979 4.527 0.002 0.000 0.352 99 F C 0.265 176.110 175.800 0.076 0.000 1.123 99 F CA -0.868 57.185 58.000 0.089 0.000 1.044 99 F CB 1.182 40.245 39.000 0.105 0.000 1.135 99 F HN 0.378 nan 8.300 nan 0.000 0.461 100 I N 2.886 123.552 120.570 0.160 0.000 2.696 100 I HA 0.009 4.180 4.170 0.002 0.000 0.284 100 I C -0.159 176.043 176.117 0.142 0.000 1.129 100 I CA -0.021 61.351 61.300 0.120 0.000 1.410 100 I CB 1.196 39.233 38.000 0.063 0.000 1.399 100 I HN 0.579 nan 8.210 nan 0.000 0.579 101 C N 7.973 127.338 119.300 0.109 0.000 2.340 101 C HA 0.650 5.111 4.460 0.002 0.000 0.323 101 C C 0.057 175.088 174.990 0.068 0.000 1.260 101 C CA -0.405 58.672 59.018 0.099 0.000 1.464 101 C CB 0.382 28.175 27.740 0.089 0.000 2.156 101 C HN 0.868 nan 8.230 nan 0.000 0.476 102 R N 2.885 123.422 120.500 0.062 0.000 2.817 102 R HA 0.630 4.971 4.340 0.002 0.000 0.268 102 R C -1.150 175.173 176.300 0.038 0.000 1.027 102 R CA -0.590 55.536 56.100 0.043 0.000 0.928 102 R CB 2.383 32.705 30.300 0.036 0.000 1.228 102 R HN 0.642 nan 8.270 nan 0.000 0.469 103 S N 1.195 116.911 115.700 0.028 0.000 2.478 103 S HA 0.478 4.949 4.470 0.002 0.000 0.312 103 S C -0.827 173.783 174.600 0.017 0.000 1.094 103 S CA -0.714 57.499 58.200 0.023 0.000 1.081 103 S CB 1.428 64.640 63.200 0.020 0.000 1.007 103 S HN 0.390 nan 8.310 nan 0.000 0.475 104 R N 3.028 123.536 120.500 0.014 0.000 2.810 104 R HA 0.230 4.571 4.340 0.002 0.000 0.280 104 R C -1.865 174.438 176.300 0.004 0.000 1.517 104 R CA -0.289 55.816 56.100 0.007 0.000 1.063 104 R CB 0.447 30.750 30.300 0.004 0.000 1.275 104 R HN 0.621 nan 8.270 nan 0.000 0.464 105 N N 1.651 120.354 118.700 0.004 0.000 2.800 105 N HA 0.337 5.078 4.740 0.002 0.000 0.240 105 N C 0.300 175.814 175.510 0.007 0.000 1.096 105 N CA 0.911 53.964 53.050 0.005 0.000 0.877 105 N CB 1.068 39.556 38.487 0.003 0.000 1.138 105 N HN 0.839 nan 8.380 nan 0.000 0.509 106 G N 1.825 110.631 108.800 0.010 0.000 2.227 106 G HA2 -0.112 3.849 3.960 0.002 0.000 0.168 106 G HA3 -0.112 3.849 3.960 0.002 0.000 0.168 106 G C -0.291 174.618 174.900 0.015 0.000 1.006 106 G CA -0.341 44.765 45.100 0.011 0.000 0.684 106 G HN 0.429 nan 8.290 nan 0.000 0.489 107 I N 2.406 122.987 120.570 0.017 0.000 2.512 107 I HA 0.346 4.517 4.170 0.002 0.000 0.287 107 I C -2.296 173.839 176.117 0.029 0.000 1.069 107 I CA -2.367 58.947 61.300 0.022 0.000 1.056 107 I CB 2.848 40.859 38.000 0.018 0.000 1.229 107 I HN -0.120 nan 8.210 nan 0.000 0.429 108 P HA 0.202 nan 4.420 nan 0.000 0.271 108 P C -1.286 176.048 177.300 0.057 0.000 1.218 108 P CA 0.052 63.180 63.100 0.048 0.000 0.780 108 P CB 0.821 32.555 31.700 0.056 0.000 0.901 109 E N 0.200 120.440 120.200 0.066 0.000 2.407 109 E HA 0.559 4.910 4.350 0.002 0.000 0.279 109 E C -1.742 174.928 176.600 0.117 0.000 1.012 109 E CA -1.190 55.261 56.400 0.086 0.000 0.800 109 E CB 1.404 31.140 29.700 0.059 0.000 1.276 109 E HN 0.036 nan 8.360 nan 0.000 0.452 110 V N 0.876 120.895 119.914 0.176 0.000 2.448 110 V HA 0.774 4.895 4.120 0.002 0.000 0.295 110 V C -0.493 175.795 176.094 0.322 0.000 1.025 110 V CA -0.112 62.338 62.300 0.251 0.000 0.859 110 V CB 1.217 33.190 31.823 0.250 0.000 0.988 110 V HN 0.874 nan 8.190 nan 0.000 0.431 111 A N 3.481 126.461 122.820 0.267 0.000 2.350 111 A HA 0.908 5.229 4.320 0.002 0.000 0.318 111 A C 0.096 177.688 177.584 0.013 0.000 1.132 111 A CA -0.415 51.704 52.037 0.137 0.000 0.811 111 A CB 1.639 20.661 19.000 0.036 0.000 1.313 111 A HN 0.862 nan 8.150 nan 0.000 0.454 112 T N -1.570 112.864 114.554 -0.201 0.000 2.889 112 T HA 0.602 4.953 4.350 0.002 0.000 0.291 112 T C 0.391 174.924 174.700 -0.279 0.000 0.995 112 T CA -0.191 61.605 62.100 -0.508 0.000 1.092 112 T CB 1.678 70.300 68.868 -0.410 0.000 0.954 112 T HN 0.792 nan 8.240 nan 0.000 0.506 113 R N 1.576 121.907 120.500 -0.282 0.000 3.718 113 R HA 0.468 4.809 4.340 0.002 0.000 0.136 113 R C -0.565 175.661 176.300 -0.122 0.000 0.698 113 R CA -0.033 55.985 56.100 -0.136 0.000 1.110 113 R CB 0.346 30.614 30.300 -0.053 0.000 1.594 113 R HN 0.673 nan 8.270 nan 0.000 0.490 114 L N 2.404 123.567 121.223 -0.101 0.000 2.349 114 L HA 0.551 4.892 4.340 0.002 0.000 0.278 114 L C -1.206 175.629 176.870 -0.060 0.000 0.996 114 L CA -0.703 54.106 54.840 -0.051 0.000 0.825 114 L CB 2.016 44.111 42.059 0.060 0.000 1.243 114 L HN 0.117 nan 8.230 nan 0.000 0.412 115 L N 3.536 124.719 121.223 -0.067 0.000 2.354 115 L HA 0.538 4.879 4.340 0.002 0.000 0.264 115 L C -0.069 176.783 176.870 -0.030 0.000 1.008 115 L CA -0.861 53.946 54.840 -0.055 0.000 0.819 115 L CB 1.828 43.832 42.059 -0.091 0.000 1.339 115 L HN 0.624 nan 8.230 nan 0.000 0.420 116 N N 0.199 118.874 118.700 -0.042 0.000 2.740 116 N HA -0.140 4.601 4.740 0.002 0.000 0.248 116 N C -0.724 174.791 175.510 0.008 0.000 1.062 116 N CA 0.347 53.364 53.050 -0.054 0.000 0.704 116 N CB -1.309 37.135 38.487 -0.072 0.000 0.968 116 N HN 0.207 nan 8.380 nan 0.000 0.547 117 V N 0.869 120.808 119.914 0.041 0.000 2.488 117 V HA 0.362 4.483 4.120 0.002 0.000 0.277 117 V C 1.208 177.325 176.094 0.040 0.000 1.046 117 V CA 0.214 62.554 62.300 0.068 0.000 0.986 117 V CB 1.388 33.259 31.823 0.080 0.000 0.989 117 V HN 0.480 nan 8.190 nan 0.000 0.475 118 T N 2.895 117.472 114.554 0.037 0.000 2.910 118 T HA 0.494 4.845 4.350 0.002 0.000 0.287 118 T C -2.135 172.568 174.700 0.005 0.000 1.050 118 T CA -2.164 59.953 62.100 0.028 0.000 1.011 118 T CB 2.030 70.921 68.868 0.039 0.000 1.195 118 T HN 0.308 nan 8.240 nan 0.000 0.540 119 P HA -0.050 nan 4.420 nan 0.000 0.220 119 P C 1.134 178.428 177.300 -0.009 0.000 1.144 119 P CA 1.492 64.583 63.100 -0.015 0.000 0.800 119 P CB -0.076 31.623 31.700 -0.001 0.000 0.772 120 T N -6.885 107.680 114.554 0.018 0.000 3.058 120 T HA 0.161 4.512 4.350 0.002 0.000 0.278 120 T C 0.442 175.185 174.700 0.073 0.000 0.974 120 T CA -0.346 61.777 62.100 0.038 0.000 0.893 120 T CB -0.648 68.242 68.868 0.035 0.000 1.138 120 T HN 0.044 nan 8.240 nan 0.000 0.529 121 S N 1.779 117.532 115.700 0.088 0.000 2.549 121 S HA 0.340 4.811 4.470 0.002 0.000 0.283 121 S C -0.064 174.676 174.600 0.233 0.000 1.320 121 S CA -0.706 57.571 58.200 0.127 0.000 1.058 121 S CB 0.617 63.886 63.200 0.116 0.000 0.882 121 S HN 0.417 nan 8.310 nan 0.000 0.498 122 K N 1.394 121.890 120.400 0.160 0.000 2.270 122 K HA 0.166 4.487 4.320 0.002 0.000 0.276 122 K C 0.693 177.328 176.600 0.059 0.000 1.023 122 K CA -0.397 55.986 56.287 0.160 0.000 0.955 122 K CB 0.293 32.846 32.500 0.089 0.000 0.975 122 K HN 0.660 nan 8.250 nan 0.000 0.471 123 F N 2.953 122.754 119.950 -0.248 0.000 2.091 123 F HA -0.257 4.271 4.527 0.002 0.000 0.299 123 F C 1.672 177.279 175.800 -0.322 0.000 1.103 123 F CA 1.912 59.487 58.000 -0.708 0.000 1.228 123 F CB 0.031 38.710 39.000 -0.536 0.000 0.984 123 F HN 0.691 nan 8.300 nan 0.000 0.477 124 E N -0.272 119.752 120.200 -0.292 0.000 2.118 124 E HA -0.243 4.109 4.350 0.002 0.000 0.195 124 E C 1.688 178.125 176.600 -0.273 0.000 0.992 124 E CA 1.496 57.706 56.400 -0.315 0.000 0.804 124 E CB -0.318 29.326 29.700 -0.094 0.000 0.741 124 E HN 0.490 nan 8.360 nan 0.000 0.458 125 D N -0.169 120.128 120.400 -0.172 0.000 2.312 125 D HA -0.066 4.575 4.640 0.002 0.000 0.211 125 D C 1.086 177.305 176.300 -0.135 0.000 0.964 125 D CA 0.785 54.716 54.000 -0.114 0.000 0.877 125 D CB -0.169 40.605 40.800 -0.043 0.000 0.924 125 D HN 0.229 nan 8.370 nan 0.000 0.515 126 N N -0.590 117.987 118.700 -0.204 0.000 2.432 126 N HA 0.044 4.785 4.740 0.002 0.000 0.174 126 N C 0.125 175.483 175.510 -0.252 0.000 1.037 126 N CA -0.322 52.630 53.050 -0.163 0.000 0.892 126 N CB 0.522 38.984 38.487 -0.042 0.000 1.049 126 N HN -0.000 nan 8.380 nan 0.000 0.442 127 L N 2.311 123.253 121.223 -0.468 0.000 2.418 127 L HA 0.199 4.540 4.340 0.002 0.000 0.274 127 L C -0.411 176.295 176.870 -0.275 0.000 1.135 127 L CA 0.001 54.569 54.840 -0.453 0.000 0.870 127 L CB 0.741 42.324 42.059 -0.793 0.000 1.154 127 L HN -0.170 nan 8.230 nan 0.000 0.462 128 V N 7.623 127.422 119.914 -0.191 0.000 2.348 128 V HA 0.380 4.501 4.120 0.002 0.000 0.270 128 V C -0.121 175.904 176.094 -0.115 0.000 1.037 128 V CA -0.833 61.382 62.300 -0.141 0.000 0.872 128 V CB 0.672 32.418 31.823 -0.127 0.000 1.002 128 V HN 1.002 nan 8.190 nan 0.000 0.464 129 N N 7.181 125.822 118.700 -0.099 0.000 2.444 129 N HA 0.252 4.993 4.740 0.002 0.000 0.255 129 N C -2.177 173.299 175.510 -0.057 0.000 1.255 129 N CA -1.836 51.172 53.050 -0.069 0.000 0.933 129 N CB 0.221 38.674 38.487 -0.057 0.000 1.143 129 N HN 0.318 nan 8.380 nan 0.000 0.453 130 P HA -0.092 nan 4.420 nan 0.000 0.229 130 P C 0.467 177.745 177.300 -0.036 0.000 1.150 130 P CA 0.886 63.964 63.100 -0.038 0.000 0.765 130 P CB 0.177 31.861 31.700 -0.026 0.000 0.783 131 D N 0.461 120.840 120.400 -0.035 0.000 2.190 131 D HA -0.135 4.506 4.640 0.002 0.000 0.200 131 D C 0.797 177.078 176.300 -0.033 0.000 0.992 131 D CA 1.311 55.292 54.000 -0.031 0.000 0.854 131 D CB 0.027 40.809 40.800 -0.031 0.000 0.936 131 D HN 0.405 nan 8.370 nan 0.000 0.462 132 K N 0.301 120.676 120.400 -0.041 0.000 3.335 132 K HA 0.217 4.538 4.320 0.002 0.000 0.179 132 K C -0.863 175.708 176.600 -0.049 0.000 1.179 132 K CA -0.471 55.794 56.287 -0.038 0.000 0.763 132 K CB 0.159 32.639 32.500 -0.032 0.000 1.022 132 K HN 0.003 nan 8.250 nan 0.000 0.560 133 E N 0.593 120.758 120.200 -0.059 0.000 2.222 133 E HA 0.455 4.806 4.350 0.002 0.000 0.267 133 E C -0.933 175.612 176.600 -0.092 0.000 0.963 133 E CA -1.001 55.352 56.400 -0.079 0.000 0.837 133 E CB 1.551 31.202 29.700 -0.083 0.000 1.183 133 E HN 0.063 nan 8.360 nan 0.000 0.403 134 T N 1.338 115.823 114.554 -0.115 0.000 2.772 134 T HA 0.363 4.714 4.350 0.002 0.000 0.288 134 T C -0.584 173.947 174.700 -0.282 0.000 0.994 134 T CA -0.674 61.305 62.100 -0.201 0.000 0.951 134 T CB 0.935 69.738 68.868 -0.108 0.000 0.933 134 T HN 0.318 nan 8.240 nan 0.000 0.447 135 V N 4.297 123.980 119.914 -0.386 0.000 2.483 135 V HA 0.585 4.706 4.120 0.002 0.000 0.295 135 V C -0.705 175.100 176.094 -0.482 0.000 1.035 135 V CA -0.847 61.288 62.300 -0.274 0.000 0.896 135 V CB 1.083 32.815 31.823 -0.152 0.000 0.986 135 V HN 0.792 nan 8.190 nan 0.000 0.447 136 F N 4.587 124.543 119.950 0.010 0.000 2.507 136 F HA 0.562 5.090 4.527 0.002 0.000 0.325 136 F C -2.227 173.573 175.800 0.000 0.000 1.116 136 F CA -2.457 55.535 58.000 -0.013 0.000 0.930 136 F CB 2.173 41.180 39.000 0.012 0.000 1.146 136 F HN 0.322 nan 8.300 nan 0.000 0.447 137 P HA 0.113 nan 4.420 nan 0.000 0.272 137 P C 0.794 178.168 177.300 0.123 0.000 1.223 137 P CA -0.162 63.006 63.100 0.112 0.000 0.784 137 P CB 0.804 32.546 31.700 0.070 0.000 0.923 138 L N 1.221 122.492 121.223 0.081 0.000 2.362 138 L HA -0.120 4.221 4.340 0.002 0.000 0.219 138 L C 1.731 178.629 176.870 0.045 0.000 1.134 138 L CA 1.359 56.236 54.840 0.062 0.000 0.807 138 L CB -0.787 41.310 42.059 0.062 0.000 0.927 138 L HN 0.510 nan 8.230 nan 0.000 0.447 139 D N 0.681 121.102 120.400 0.036 0.000 2.213 139 D HA -0.078 4.563 4.640 0.002 0.000 0.205 139 D C 0.999 177.335 176.300 0.061 0.000 0.961 139 D CA 0.374 54.411 54.000 0.063 0.000 0.853 139 D CB 0.019 40.840 40.800 0.035 0.000 0.967 139 D HN 0.260 nan 8.370 nan 0.000 0.496 140 I N 1.291 121.897 120.570 0.060 0.000 2.337 140 I HA 0.410 4.581 4.170 0.002 0.000 0.291 140 I C 0.866 176.924 176.117 -0.098 0.000 1.046 140 I CA 0.321 61.647 61.300 0.043 0.000 1.324 140 I CB 0.864 38.963 38.000 0.166 0.000 1.409 140 I HN 0.218 nan 8.210 nan 0.000 0.494 141 G N 5.181 113.854 108.800 -0.211 0.000 2.785 141 G HA2 -0.200 3.761 3.960 0.002 0.000 0.686 141 G HA3 -0.200 3.761 3.960 0.002 0.000 0.686 141 G C 0.137 174.877 174.900 -0.266 0.000 1.155 141 G CA -0.351 44.484 45.100 -0.441 0.000 0.760 141 G HN 0.757 nan 8.290 nan 0.000 0.624 142 I N 1.374 121.803 120.570 -0.234 0.000 2.614 142 I HA 0.101 4.272 4.170 0.002 0.000 0.258 142 I C 2.558 178.568 176.117 -0.177 0.000 1.189 142 I CA 2.162 63.383 61.300 -0.131 0.000 1.462 142 I CB -0.088 37.891 38.000 -0.035 0.000 1.092 142 I HN 0.898 nan 8.210 nan 0.000 0.442 143 A N 0.462 123.090 122.820 -0.319 0.000 1.930 143 A HA -0.046 4.275 4.320 0.002 0.000 0.217 143 A C 2.334 179.802 177.584 -0.193 0.000 1.175 143 A CA 1.423 53.244 52.037 -0.361 0.000 0.627 143 A CB -1.401 17.132 19.000 -0.779 0.000 0.815 143 A HN 0.484 nan 8.150 nan 0.000 0.443 144 G N -1.464 107.242 108.800 -0.157 0.000 2.421 144 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 144 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 144 G C 1.527 176.452 174.900 0.042 0.000 1.171 144 G CA 0.855 45.942 45.100 -0.020 0.000 0.775 144 G HN 0.654 nan 8.290 nan 0.000 0.543 145 W N 1.013 122.188 121.300 -0.210 0.000 2.338 145 W HA -0.180 4.480 4.660 0.001 0.000 0.304 145 W C 2.252 178.701 176.519 -0.117 0.000 1.212 145 W CA 1.582 58.770 57.345 -0.263 0.000 1.264 145 W CB -0.165 28.923 29.460 -0.620 0.000 1.142 145 W HN 0.119 nan 8.180 nan 0.000 0.512 146 V N 1.299 121.208 119.914 -0.007 0.000 2.343 146 V HA -0.300 3.821 4.120 0.002 0.000 0.247 146 V C 2.651 178.743 176.094 -0.004 0.000 1.051 146 V CA 2.201 64.525 62.300 0.039 0.000 1.036 146 V CB -1.592 30.284 31.823 0.089 0.000 0.654 146 V HN 0.257 nan 8.190 nan 0.000 0.451 147 A N -0.889 121.929 122.820 -0.004 0.000 1.883 147 A HA -0.297 4.024 4.320 0.002 0.000 0.217 147 A C 2.262 179.829 177.584 -0.029 0.000 1.186 147 A CA 2.121 54.162 52.037 0.006 0.000 0.624 147 A CB -0.921 18.101 19.000 0.037 0.000 0.822 147 A HN 0.709 nan 8.150 nan 0.000 0.444 148 H N 0.183 119.151 119.070 -0.170 0.000 2.270 148 H HA -0.143 4.414 4.556 0.002 0.000 0.299 148 H C 2.392 177.527 175.328 -0.321 0.000 1.077 148 H CA 2.638 58.537 56.048 -0.248 0.000 1.294 148 H CB -0.197 29.361 29.762 -0.341 0.000 1.371 148 H HN 0.577 nan 8.280 nan 0.000 0.491 149 T N -1.221 113.058 114.554 -0.459 0.000 2.995 149 T HA -0.043 4.308 4.350 0.002 0.000 0.269 149 T C 1.031 175.603 174.700 -0.215 0.000 1.091 149 T CA 1.077 62.918 62.100 -0.430 0.000 1.128 149 T CB -0.153 68.455 68.868 -0.433 0.000 0.891 149 T HN 0.431 nan 8.240 nan 0.000 0.492 150 K N 0.140 120.460 120.400 -0.133 0.000 3.129 150 K HA -0.154 4.167 4.320 0.002 0.000 0.273 150 K C -0.052 176.548 176.600 0.001 0.000 1.123 150 K CA 0.754 57.010 56.287 -0.052 0.000 0.800 150 K CB -1.431 31.025 32.500 -0.074 0.000 1.238 150 K HN 0.549 nan 8.250 nan 0.000 0.492 151 K N 0.500 120.928 120.400 0.047 0.000 2.267 151 K HA 0.482 4.803 4.320 0.002 0.000 0.246 151 K C -0.663 176.022 176.600 0.142 0.000 0.954 151 K CA -0.945 55.373 56.287 0.052 0.000 0.824 151 K CB 0.885 33.376 32.500 -0.016 0.000 1.167 151 K HN 0.017 nan 8.250 nan 0.000 0.431 152 F N 2.400 122.297 119.950 -0.088 0.000 2.371 152 F HA 0.489 5.016 4.527 0.001 0.000 0.329 152 F C -1.328 174.345 175.800 -0.211 0.000 1.107 152 F CA -0.108 57.885 58.000 -0.012 0.000 1.137 152 F CB 0.534 39.535 39.000 0.003 0.000 1.214 152 F HN 0.373 nan 8.300 nan 0.000 0.536 153 F N 3.908 123.221 119.950 -1.062 0.000 2.607 153 F HA 0.228 4.757 4.527 0.003 0.000 0.322 153 F C -0.713 174.519 175.800 -0.946 0.000 1.176 153 F CA -0.979 56.590 58.000 -0.718 0.000 0.977 153 F CB 1.304 40.154 39.000 -0.251 0.000 1.242 153 F HN 0.439 nan 8.300 nan 0.000 0.465 154 N N 4.605 123.063 118.700 -0.402 0.000 2.457 154 N HA 0.441 5.182 4.740 0.002 0.000 0.250 154 N C -1.253 174.281 175.510 0.040 0.000 0.982 154 N CA -0.181 52.798 53.050 -0.118 0.000 0.941 154 N CB 0.707 39.241 38.487 0.079 0.000 1.120 154 N HN 0.562 nan 8.380 nan 0.000 0.505 155 I N 6.230 126.825 120.570 0.042 0.000 2.328 155 I HA 0.319 4.490 4.170 0.002 0.000 0.287 155 I C -1.325 174.807 176.117 0.025 0.000 1.012 155 I CA -1.838 59.485 61.300 0.039 0.000 1.195 155 I CB 2.279 40.279 38.000 -0.001 0.000 1.350 155 I HN 0.412 nan 8.210 nan 0.000 0.464 156 P HA 0.047 nan 4.420 nan 0.000 0.240 156 P C -0.220 177.039 177.300 -0.068 0.000 1.190 156 P CA 0.821 63.912 63.100 -0.015 0.000 0.781 156 P CB 0.418 32.114 31.700 -0.007 0.000 0.931 157 D N -0.126 120.215 120.400 -0.097 0.000 2.362 157 D HA 0.101 4.742 4.640 0.002 0.000 0.228 157 D C -0.343 175.817 176.300 -0.233 0.000 1.326 157 D CA -0.471 53.437 54.000 -0.153 0.000 0.927 157 D CB 0.621 41.348 40.800 -0.120 0.000 1.501 157 D HN -0.211 nan 8.370 nan 0.000 0.519 158 V N 1.749 121.438 119.914 -0.375 0.000 3.287 158 V HA 0.326 4.447 4.120 0.002 0.000 0.306 158 V C 1.587 177.284 176.094 -0.661 0.000 1.103 158 V CA 0.323 62.205 62.300 -0.697 0.000 1.159 158 V CB 1.182 32.124 31.823 -1.467 0.000 1.036 158 V HN 0.887 nan 8.190 nan 0.000 0.487 159 K N -0.135 119.893 120.400 -0.619 0.000 3.471 159 K HA -0.234 4.087 4.320 0.002 0.000 0.289 159 K C 1.465 177.972 176.600 -0.155 0.000 0.879 159 K CA 1.886 58.026 56.287 -0.245 0.000 1.257 159 K CB -1.056 31.324 32.500 -0.200 0.000 1.334 159 K HN 0.910 nan 8.250 nan 0.000 0.491 160 K N 0.818 121.112 120.400 -0.177 0.000 2.459 160 K HA 0.041 4.362 4.320 0.002 0.000 0.193 160 K C 0.698 177.218 176.600 -0.133 0.000 1.030 160 K CA 0.212 56.422 56.287 -0.128 0.000 1.026 160 K CB -0.035 32.400 32.500 -0.107 0.000 0.809 160 K HN 0.148 nan 8.250 nan 0.000 0.504 161 N N 1.623 120.228 118.700 -0.158 0.000 2.426 161 N HA 0.059 4.800 4.740 0.002 0.000 0.257 161 N C 0.041 175.446 175.510 -0.176 0.000 1.002 161 N CA -0.028 52.927 53.050 -0.159 0.000 0.942 161 N CB 0.932 39.342 38.487 -0.129 0.000 1.112 161 N HN -0.019 nan 8.380 nan 0.000 0.499 162 N N 1.746 120.244 118.700 -0.336 0.000 2.381 162 N HA -0.104 4.638 4.740 0.002 0.000 0.182 162 N C 0.834 176.070 175.510 -0.457 0.000 1.025 162 N CA 0.881 53.687 53.050 -0.407 0.000 0.888 162 N CB 0.041 38.206 38.487 -0.536 0.000 0.965 162 N HN 0.619 nan 8.380 nan 0.000 0.438 163 H N -0.954 117.944 119.070 -0.286 0.000 2.482 163 H HA 0.026 4.583 4.556 0.001 0.000 0.286 163 H C 0.211 175.440 175.328 -0.166 0.000 1.017 163 H CA -0.322 55.534 56.048 -0.320 0.000 1.322 163 H CB -0.367 29.082 29.762 -0.522 0.000 1.426 163 H HN 0.155 nan 8.280 nan 0.000 0.546 164 F N 3.110 122.968 119.950 -0.152 0.000 2.548 164 F HA -0.111 4.417 4.527 0.002 0.000 0.403 164 F C 0.906 176.641 175.800 -0.108 0.000 1.004 164 F CA 0.198 58.119 58.000 -0.132 0.000 1.177 164 F CB 0.471 39.403 39.000 -0.112 0.000 0.974 164 F HN -0.072 nan 8.300 nan 0.000 0.541 165 S N 3.924 119.221 115.700 -0.671 0.000 2.565 165 S HA 0.300 4.771 4.470 0.002 0.000 0.290 165 S C -0.057 174.025 174.600 -0.864 0.000 1.150 165 S CA -0.500 57.368 58.200 -0.554 0.000 1.058 165 S CB 1.111 64.071 63.200 -0.400 0.000 1.032 165 S HN 0.712 nan 8.310 nan 0.000 0.510 166 D N 2.669 122.823 120.400 -0.409 0.000 2.623 166 D HA 0.019 4.660 4.640 0.002 0.000 0.252 166 D C 0.594 176.895 176.300 0.001 0.000 1.294 166 D CA -0.326 53.520 54.000 -0.256 0.000 0.824 166 D CB -0.677 40.083 40.800 -0.067 0.000 1.070 166 D HN 0.601 nan 8.370 nan 0.000 0.487 167 Y N 0.665 120.966 120.300 0.000 0.000 2.224 167 Y HA -0.048 4.503 4.550 0.002 0.000 0.289 167 Y C 1.467 177.428 175.900 0.101 0.000 1.146 167 Y CA 1.300 59.456 58.100 0.094 0.000 1.182 167 Y CB 0.110 38.692 38.460 0.203 0.000 0.983 167 Y HN 0.093 nan 8.280 nan 0.000 0.524 168 L N -0.045 121.335 121.223 0.263 0.000 2.307 168 L HA -0.029 4.312 4.340 0.002 0.000 0.211 168 L C 1.613 178.547 176.870 0.106 0.000 1.099 168 L CA 1.316 56.278 54.840 0.204 0.000 0.816 168 L CB -0.528 41.743 42.059 0.354 0.000 0.952 168 L HN 0.097 nan 8.230 nan 0.000 0.455 169 D N -0.350 120.116 120.400 0.110 0.000 2.144 169 D HA -0.157 4.484 4.640 0.002 0.000 0.200 169 D C 2.100 178.429 176.300 0.048 0.000 0.978 169 D CA 1.068 55.144 54.000 0.127 0.000 0.833 169 D CB 0.166 41.055 40.800 0.148 0.000 0.961 169 D HN 0.255 nan 8.370 nan 0.000 0.470 170 K N 0.230 120.615 120.400 -0.024 0.000 2.062 170 K HA -0.043 4.278 4.320 0.002 0.000 0.205 170 K C 2.048 178.582 176.600 -0.111 0.000 1.051 170 K CA 0.662 56.906 56.287 -0.072 0.000 0.941 170 K CB 0.126 32.558 32.500 -0.114 0.000 0.719 170 K HN -0.024 nan 8.250 nan 0.000 0.440 171 K N 0.654 120.941 120.400 -0.189 0.000 2.062 171 K HA -0.101 4.220 4.320 0.002 0.000 0.205 171 K C 2.055 178.615 176.600 -0.066 0.000 1.051 171 K CA 1.795 57.968 56.287 -0.190 0.000 0.941 171 K CB 0.102 32.410 32.500 -0.320 0.000 0.719 171 K HN 0.241 nan 8.250 nan 0.000 0.440 172 T N -3.882 110.666 114.554 -0.008 0.000 3.009 172 T HA 0.174 4.525 4.350 0.002 0.000 0.258 172 T C 1.434 176.169 174.700 0.058 0.000 1.063 172 T CA 0.877 62.998 62.100 0.035 0.000 1.139 172 T CB 0.387 69.296 68.868 0.068 0.000 0.890 172 T HN 0.380 nan 8.240 nan 0.000 0.471 173 G N -0.005 108.837 108.800 0.070 0.000 2.201 173 G HA2 -0.209 3.752 3.960 0.002 0.000 0.212 173 G HA3 -0.209 3.752 3.960 0.002 0.000 0.212 173 G C -0.127 174.848 174.900 0.124 0.000 0.994 173 G CA -0.056 45.089 45.100 0.074 0.000 0.644 173 G HN 0.661 nan 8.290 nan 0.000 0.508 174 Y N 2.133 122.453 120.300 0.033 0.000 2.314 174 Y HA 0.551 5.102 4.550 0.001 0.000 0.334 174 Y C 0.544 176.481 175.900 0.062 0.000 1.266 174 Y CA 0.894 59.024 58.100 0.050 0.000 1.391 174 Y CB 1.208 39.708 38.460 0.068 0.000 1.306 174 Y HN 0.067 nan 8.280 nan 0.000 0.558 175 T N 3.487 117.773 114.554 -0.447 0.000 2.791 175 T HA 0.256 4.607 4.350 0.002 0.000 0.288 175 T C -0.700 173.833 174.700 -0.279 0.000 0.999 175 T CA -0.739 61.215 62.100 -0.243 0.000 0.952 175 T CB 0.611 69.359 68.868 -0.199 0.000 0.938 175 T HN 0.576 nan 8.240 nan 0.000 0.444 176 T N 3.099 117.705 114.554 0.085 0.000 2.780 176 T HA 0.362 4.713 4.350 0.002 0.000 0.294 176 T C 1.031 175.737 174.700 0.010 0.000 0.949 176 T CA -0.451 61.761 62.100 0.187 0.000 1.074 176 T CB 1.158 70.291 68.868 0.441 0.000 0.910 176 T HN 0.369 nan 8.240 nan 0.000 0.501 177 V N 2.517 122.404 119.914 -0.045 0.000 3.029 177 V HA 0.212 4.333 4.120 0.002 0.000 0.230 177 V C 0.701 176.723 176.094 -0.120 0.000 1.254 177 V CA 0.132 62.353 62.300 -0.133 0.000 1.276 177 V CB 0.088 31.835 31.823 -0.127 0.000 1.080 177 V HN 0.637 nan 8.190 nan 0.000 0.495 178 N N 0.713 119.384 118.700 -0.048 0.000 2.443 178 N HA 0.735 5.476 4.740 0.002 0.000 0.293 178 N C -0.837 174.770 175.510 0.162 0.000 1.159 178 N CA -0.233 52.818 53.050 0.001 0.000 0.904 178 N CB 2.156 40.559 38.487 -0.141 0.000 1.214 178 N HN 0.265 nan 8.380 nan 0.000 0.513 179 M N 1.189 120.927 119.600 0.229 0.000 2.342 179 M HA 0.273 4.754 4.480 0.002 0.000 0.276 179 M C -2.124 174.188 176.300 0.021 0.000 1.054 179 M CA -0.246 55.154 55.300 0.166 0.000 0.930 179 M CB 1.307 33.963 32.600 0.093 0.000 1.929 179 M HN 0.424 nan 8.290 nan 0.000 0.492 180 M N 3.686 123.130 119.600 -0.259 0.000 2.336 180 M HA 0.823 5.304 4.480 0.002 0.000 0.342 180 M C -0.573 175.502 176.300 -0.375 0.000 1.128 180 M CA -0.419 54.588 55.300 -0.489 0.000 1.016 180 M CB 2.066 34.100 32.600 -0.942 0.000 1.665 180 M HN 0.754 nan 8.290 nan 0.000 0.445 181 A N 4.043 126.736 122.820 -0.211 0.000 2.435 181 A HA 0.951 5.273 4.320 0.002 0.000 0.304 181 A C -1.528 176.180 177.584 0.207 0.000 1.064 181 A CA -0.652 51.418 52.037 0.055 0.000 0.727 181 A CB 1.549 20.554 19.000 0.009 0.000 1.284 181 A HN 0.918 nan 8.150 nan 0.000 0.415 182 I N 2.414 123.200 120.570 0.359 0.000 2.722 182 I HA 0.559 4.730 4.170 0.002 0.000 0.292 182 I C -2.864 173.378 176.117 0.209 0.000 1.267 182 I CA -2.233 59.292 61.300 0.374 0.000 1.036 182 I CB 3.334 41.657 38.000 0.539 0.000 1.281 182 I HN 0.471 nan 8.210 nan 0.000 0.423 183 P HA 0.402 nan 4.420 nan 0.000 0.296 183 P C -0.901 176.439 177.300 0.066 0.000 1.306 183 P CA -0.268 62.890 63.100 0.096 0.000 0.818 183 P CB 1.320 33.063 31.700 0.071 0.000 0.969 184 I N 3.365 123.966 120.570 0.053 0.000 2.396 184 I HA 0.187 4.358 4.170 0.002 0.000 0.289 184 I C 0.651 176.781 176.117 0.022 0.000 1.056 184 I CA 0.348 61.664 61.300 0.028 0.000 1.365 184 I CB 0.606 38.621 38.000 0.026 0.000 1.407 184 I HN 0.369 nan 8.210 nan 0.000 0.509 185 T N 2.612 117.171 114.554 0.009 0.000 2.840 185 T HA 0.275 4.626 4.350 0.002 0.000 0.287 185 T C -0.560 174.138 174.700 -0.003 0.000 0.991 185 T CA -0.859 61.243 62.100 0.003 0.000 0.964 185 T CB 1.562 70.428 68.868 -0.003 0.000 0.954 185 T HN 0.574 nan 8.240 nan 0.000 0.438 186 Q N 2.936 122.735 119.800 -0.002 0.000 2.490 186 Q HA 0.454 4.795 4.340 0.002 0.000 0.226 186 Q C 1.344 177.340 176.000 -0.007 0.000 1.132 186 Q CA 0.514 56.315 55.803 -0.005 0.000 0.928 186 Q CB -0.444 28.293 28.738 -0.001 0.000 1.299 186 Q HN 1.180 nan 8.270 nan 0.000 0.528 187 G N 3.815 112.609 108.800 -0.011 0.000 2.698 187 G HA2 -0.496 3.465 3.960 0.002 0.000 0.337 187 G HA3 -0.496 3.465 3.960 0.002 0.000 0.337 187 G C 0.791 175.682 174.900 -0.016 0.000 1.196 187 G CA 0.867 45.959 45.100 -0.013 0.000 0.965 187 G HN 0.669 nan 8.290 nan 0.000 0.550 188 K N 1.780 122.172 120.400 -0.015 0.000 1.987 188 K HA -0.049 4.272 4.320 0.002 0.000 0.216 188 K C 1.574 178.163 176.600 -0.019 0.000 1.051 188 K CA 1.948 58.225 56.287 -0.018 0.000 0.942 188 K CB -0.262 32.230 32.500 -0.013 0.000 0.722 188 K HN 0.857 nan 8.250 nan 0.000 0.444 189 E N 0.696 120.889 120.200 -0.011 0.000 2.232 189 E HA 0.337 4.688 4.350 0.002 0.000 0.265 189 E C -0.854 175.745 176.600 -0.002 0.000 1.001 189 E CA -0.830 55.566 56.400 -0.007 0.000 0.870 189 E CB 1.511 31.212 29.700 0.001 0.000 1.175 189 E HN -0.228 nan 8.360 nan 0.000 0.407 190 V N 2.603 122.520 119.914 0.004 0.000 2.407 190 V HA 0.071 4.192 4.120 0.002 0.000 0.278 190 V C 0.995 177.108 176.094 0.030 0.000 1.037 190 V CA -0.316 61.993 62.300 0.017 0.000 0.900 190 V CB 0.966 32.800 31.823 0.019 0.000 0.983 190 V HN 0.683 nan 8.190 nan 0.000 0.459 191 L N 3.653 124.897 121.223 0.034 0.000 2.298 191 L HA 0.533 4.874 4.340 0.002 0.000 0.209 191 L C 0.858 177.765 176.870 0.063 0.000 1.084 191 L CA 0.871 55.736 54.840 0.041 0.000 0.816 191 L CB 0.001 42.079 42.059 0.032 0.000 0.967 191 L HN 0.757 nan 8.230 nan 0.000 0.460 192 A N -0.718 122.146 122.820 0.073 0.000 2.601 192 A HA 0.645 4.966 4.320 0.002 0.000 0.291 192 A C -1.561 176.093 177.584 0.117 0.000 1.075 192 A CA -0.403 51.700 52.037 0.109 0.000 0.671 192 A CB 1.474 20.538 19.000 0.108 0.000 1.277 192 A HN -0.231 nan 8.150 nan 0.000 0.417 193 V N 0.946 120.959 119.914 0.166 0.000 2.444 193 V HA 0.554 4.675 4.120 0.002 0.000 0.294 193 V C -0.288 175.932 176.094 0.210 0.000 1.022 193 V CA -0.546 61.843 62.300 0.147 0.000 0.850 193 V CB 1.355 33.222 31.823 0.073 0.000 0.992 193 V HN 0.751 nan 8.190 nan 0.000 0.426 194 V N 6.621 126.652 119.914 0.195 0.000 2.713 194 V HA 0.701 4.822 4.120 0.002 0.000 0.307 194 V C -0.006 176.285 176.094 0.329 0.000 1.052 194 V CA -0.434 62.011 62.300 0.242 0.000 0.967 194 V CB 1.774 33.687 31.823 0.151 0.000 1.019 194 V HN 0.978 nan 8.190 nan 0.000 0.459 195 M N 2.650 122.454 119.600 0.340 0.000 2.465 195 M HA 0.886 5.367 4.480 0.002 0.000 0.284 195 M C -1.189 175.219 176.300 0.180 0.000 1.212 195 M CA -0.726 54.738 55.300 0.274 0.000 0.910 195 M CB 2.235 34.906 32.600 0.119 0.000 1.725 195 M HN 0.553 nan 8.290 nan 0.000 0.477 196 A N 3.408 126.183 122.820 -0.076 0.000 2.304 196 A HA 0.894 5.215 4.320 0.002 0.000 0.323 196 A C -1.020 176.571 177.584 0.012 0.000 1.195 196 A CA -0.739 51.220 52.037 -0.130 0.000 0.826 196 A CB 0.958 19.630 19.000 -0.546 0.000 1.184 196 A HN 0.873 nan 8.150 nan 0.000 0.496 197 L N 1.892 123.251 121.223 0.227 0.000 2.346 197 L HA 0.453 4.795 4.340 0.002 0.000 0.274 197 L C -0.561 176.547 176.870 0.397 0.000 1.007 197 L CA -1.087 53.959 54.840 0.344 0.000 0.818 197 L CB 1.384 43.626 42.059 0.304 0.000 1.284 197 L HN 0.815 nan 8.230 nan 0.000 0.424 198 N N 1.582 120.438 118.700 0.260 0.000 2.482 198 N HA -0.175 4.566 4.740 0.002 0.000 0.288 198 N C -0.494 174.953 175.510 -0.104 0.000 1.319 198 N CA 0.593 53.662 53.050 0.031 0.000 0.671 198 N CB -0.671 37.886 38.487 0.117 0.000 0.911 198 N HN 0.595 nan 8.380 nan 0.000 0.531 199 K N 1.684 121.718 120.400 -0.609 0.000 2.485 199 K HA 0.238 4.559 4.320 0.002 0.000 0.277 199 K C -0.012 176.442 176.600 -0.243 0.000 0.990 199 K CA 0.137 56.046 56.287 -0.629 0.000 0.994 199 K CB 0.442 32.309 32.500 -1.054 0.000 0.906 199 K HN 0.428 nan 8.250 nan 0.000 0.488 200 L N 4.261 125.421 121.223 -0.105 0.000 2.325 200 L HA 0.284 4.625 4.340 0.002 0.000 0.279 200 L C 0.261 177.099 176.870 -0.053 0.000 1.054 200 L CA -0.659 54.151 54.840 -0.051 0.000 0.804 200 L CB 0.989 43.049 42.059 0.003 0.000 1.200 200 L HN 0.891 nan 8.230 nan 0.000 0.436 201 N N 0.578 119.250 118.700 -0.046 0.000 2.741 201 N HA -0.197 4.544 4.740 0.002 0.000 0.251 201 N C -0.497 174.983 175.510 -0.051 0.000 1.112 201 N CA 1.138 54.165 53.050 -0.037 0.000 0.750 201 N CB -0.938 37.538 38.487 -0.018 0.000 1.119 201 N HN 0.773 nan 8.380 nan 0.000 0.561 202 A N -1.287 121.483 122.820 -0.084 0.000 2.601 202 A HA 0.691 5.012 4.320 0.002 0.000 0.291 202 A C 0.809 178.313 177.584 -0.134 0.000 1.075 202 A CA 0.222 52.202 52.037 -0.096 0.000 0.671 202 A CB 0.268 19.212 19.000 -0.094 0.000 1.277 202 A HN 0.297 nan 8.150 nan 0.000 0.417 203 S N -0.520 115.111 115.700 -0.115 0.000 2.458 203 S HA 0.264 4.735 4.470 0.002 0.000 0.223 203 S C 0.431 174.942 174.600 -0.149 0.000 1.019 203 S CA 1.018 59.148 58.200 -0.116 0.000 0.937 203 S CB -0.346 62.808 63.200 -0.078 0.000 0.788 203 S HN 1.051 nan 8.310 nan 0.000 0.511 204 E N -0.773 119.331 120.200 -0.160 0.000 2.458 204 E HA 0.535 4.886 4.350 0.002 0.000 0.278 204 E C -1.564 174.907 176.600 -0.215 0.000 1.004 204 E CA -1.222 55.071 56.400 -0.178 0.000 0.823 204 E CB 0.269 29.936 29.700 -0.056 0.000 1.396 204 E HN 0.133 nan 8.360 nan 0.000 0.463 205 F N 1.921 121.864 119.950 -0.013 0.000 2.456 205 F HA 0.205 4.733 4.527 0.001 0.000 0.358 205 F C 1.116 176.928 175.800 0.020 0.000 1.095 205 F CA -0.113 57.885 58.000 -0.003 0.000 1.216 205 F CB 1.195 40.179 39.000 -0.026 0.000 1.125 205 F HN 0.517 nan 8.300 nan 0.000 0.549 206 S N 2.680 118.510 115.700 0.217 0.000 2.661 206 S HA 0.268 4.739 4.470 0.002 0.000 0.265 206 S C 1.099 175.786 174.600 0.143 0.000 1.225 206 S CA -0.825 57.457 58.200 0.136 0.000 0.986 206 S CB 1.146 64.406 63.200 0.101 0.000 1.008 206 S HN 0.715 nan 8.310 nan 0.000 0.565 207 K N 0.358 120.821 120.400 0.104 0.000 2.057 207 K HA -0.086 4.235 4.320 0.002 0.000 0.207 207 K C 2.159 178.810 176.600 0.085 0.000 1.049 207 K CA 1.435 57.778 56.287 0.093 0.000 0.931 207 K CB -0.168 32.370 32.500 0.064 0.000 0.714 207 K HN 0.573 nan 8.250 nan 0.000 0.440 208 E N 0.959 121.207 120.200 0.080 0.000 2.110 208 E HA -0.188 4.163 4.350 0.002 0.000 0.193 208 E C 1.514 178.174 176.600 0.100 0.000 0.988 208 E CA 1.081 57.526 56.400 0.075 0.000 0.804 208 E CB -0.139 29.601 29.700 0.067 0.000 0.745 208 E HN 0.333 nan 8.360 nan 0.000 0.458 209 D N 0.809 121.289 120.400 0.133 0.000 2.218 209 D HA -0.122 4.519 4.640 0.002 0.000 0.204 209 D C 1.724 178.108 176.300 0.140 0.000 0.976 209 D CA 0.699 54.791 54.000 0.154 0.000 0.853 209 D CB -0.071 40.871 40.800 0.237 0.000 0.939 209 D HN 0.375 nan 8.370 nan 0.000 0.481 210 E N 0.790 121.075 120.200 0.142 0.000 2.047 210 E HA -0.134 4.217 4.350 0.002 0.000 0.191 210 E C 1.940 178.587 176.600 0.078 0.000 0.987 210 E CA 0.676 57.165 56.400 0.148 0.000 0.799 210 E CB -0.043 29.731 29.700 0.124 0.000 0.752 210 E HN 0.362 nan 8.360 nan 0.000 0.449 211 E N 0.466 120.692 120.200 0.043 0.000 2.153 211 E HA -0.157 4.194 4.350 0.002 0.000 0.194 211 E C 2.132 178.763 176.600 0.053 0.000 0.988 211 E CA 1.023 57.430 56.400 0.012 0.000 0.811 211 E CB 0.093 29.798 29.700 0.008 0.000 0.746 211 E HN 0.063 nan 8.360 nan 0.000 0.466 212 V N 0.679 120.662 119.914 0.115 0.000 2.323 212 V HA -0.206 3.915 4.120 0.002 0.000 0.244 212 V C 1.919 178.166 176.094 0.254 0.000 1.041 212 V CA 1.453 63.854 62.300 0.169 0.000 1.025 212 V CB -0.496 31.437 31.823 0.184 0.000 0.656 212 V HN 0.215 nan 8.190 nan 0.000 0.451 213 F N 1.380 121.377 119.950 0.078 0.000 2.065 213 F HA -0.232 4.296 4.527 0.001 0.000 0.298 213 F C 2.406 178.252 175.800 0.077 0.000 1.112 213 F CA 1.984 60.030 58.000 0.077 0.000 1.212 213 F CB -0.347 38.682 39.000 0.049 0.000 0.975 213 F HN 0.015 nan 8.300 nan 0.000 0.476 214 K N 0.036 120.468 120.400 0.053 0.000 2.063 214 K HA -0.264 4.057 4.320 0.002 0.000 0.208 214 K C 2.198 178.746 176.600 -0.086 0.000 1.048 214 K CA 1.905 58.131 56.287 -0.101 0.000 0.928 214 K CB -0.319 32.093 32.500 -0.147 0.000 0.713 214 K HN 0.216 nan 8.250 nan 0.000 0.442 215 K N 0.180 120.556 120.400 -0.041 0.000 2.009 215 K HA -0.203 4.118 4.320 0.002 0.000 0.210 215 K C 2.018 178.547 176.600 -0.119 0.000 1.049 215 K CA 1.682 57.918 56.287 -0.085 0.000 0.929 215 K CB -0.187 32.255 32.500 -0.096 0.000 0.714 215 K HN 0.121 nan 8.250 nan 0.000 0.440 216 Y N 0.255 120.505 120.300 -0.083 0.000 2.242 216 Y HA -0.152 4.399 4.550 0.002 0.000 0.291 216 Y C 1.982 177.842 175.900 -0.066 0.000 1.137 216 Y CA 0.965 59.020 58.100 -0.074 0.000 1.181 216 Y CB 0.039 38.450 38.460 -0.083 0.000 0.989 216 Y HN 0.042 nan 8.280 nan 0.000 0.527 217 L N -0.003 121.191 121.223 -0.048 0.000 2.201 217 L HA -0.216 4.125 4.340 0.002 0.000 0.212 217 L C 1.863 178.700 176.870 -0.054 0.000 1.105 217 L CA 1.101 55.871 54.840 -0.117 0.000 0.775 217 L CB -0.554 41.330 42.059 -0.292 0.000 0.913 217 L HN 0.194 nan 8.230 nan 0.000 0.440 218 N N -0.767 117.906 118.700 -0.045 0.000 2.094 218 N HA -0.275 4.466 4.740 0.002 0.000 0.191 218 N C 1.725 177.230 175.510 -0.009 0.000 1.023 218 N CA 1.577 54.607 53.050 -0.032 0.000 0.857 218 N CB -0.417 38.048 38.487 -0.037 0.000 1.013 218 N HN 0.362 nan 8.380 nan 0.000 0.426 219 F N 1.013 120.887 119.950 -0.127 0.000 2.187 219 F HA 0.148 4.676 4.527 0.001 0.000 0.295 219 F C 2.033 177.746 175.800 -0.146 0.000 1.091 219 F CA 0.594 58.501 58.000 -0.154 0.000 1.308 219 F CB -0.122 38.768 39.000 -0.183 0.000 1.030 219 F HN -0.105 nan 8.300 nan 0.000 0.487 220 I N -0.545 120.039 120.570 0.024 0.000 2.226 220 I HA -0.290 3.881 4.170 0.002 0.000 0.245 220 I C 2.715 178.756 176.117 -0.127 0.000 1.100 220 I CA 1.403 62.669 61.300 -0.056 0.000 1.374 220 I CB -0.809 37.214 38.000 0.037 0.000 1.057 220 I HN 0.205 nan 8.210 nan 0.000 0.413 221 S N 1.090 116.734 115.700 -0.094 0.000 2.370 221 S HA -0.162 4.309 4.470 0.002 0.000 0.226 221 S C 2.059 176.600 174.600 -0.099 0.000 1.033 221 S CA 1.449 59.605 58.200 -0.075 0.000 1.011 221 S CB -0.293 62.874 63.200 -0.055 0.000 0.852 221 S HN 0.339 nan 8.310 nan 0.000 0.457 222 L N 0.819 121.942 121.223 -0.167 0.000 2.056 222 L HA -0.041 4.300 4.340 0.002 0.000 0.207 222 L C 2.468 179.256 176.870 -0.136 0.000 1.078 222 L CA 0.844 55.593 54.840 -0.152 0.000 0.749 222 L CB -0.598 41.340 42.059 -0.200 0.000 0.901 222 L HN 0.211 nan 8.230 nan 0.000 0.433 223 V N 0.242 119.965 119.914 -0.317 0.000 2.392 223 V HA -0.260 3.861 4.120 0.002 0.000 0.249 223 V C 1.695 177.789 176.094 0.000 0.000 1.059 223 V CA 1.287 63.471 62.300 -0.194 0.000 1.051 223 V CB -0.449 31.155 31.823 -0.366 0.000 0.658 223 V HN 0.354 nan 8.190 nan 0.000 0.455 224 L N 1.322 122.529 121.223 -0.027 0.000 2.919 224 L HA 0.232 4.573 4.340 0.002 0.000 0.242 224 L C 0.609 177.488 176.870 0.014 0.000 1.366 224 L CA 0.361 55.207 54.840 0.011 0.000 1.212 224 L CB -0.740 41.326 42.059 0.012 0.000 1.604 224 L HN 0.334 nan 8.230 nan 0.000 0.433 225 R N 0.000 120.516 120.500 0.027 0.000 2.786 225 R HA 0.000 4.341 4.340 0.002 0.000 0.208 225 R CA 0.000 56.112 56.100 0.020 0.000 0.921 225 R CB 0.000 30.307 30.300 0.011 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535