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 2nrk_1_A DATA FIRST_RESID 4 DATA SEQUENCE IVTEYQPAWV EQFEEEAQAL KQILKENCLK VEHIGSTSVP NLAAKPIIDF DATA SEQUENCE LVIVEEIEKV DLLQWEFERI GYEYXGEFGL SGRRYLRKGP IKRTHHVHIY DATA SEQUENCE QFDNTQEILR HLAFRNYLRE NPAIATTYGT LKKQLAQAHP DSIDKYXXXK DATA SEQUENCE DAFIKKIEKE ALKKYWE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.085 176.117 -0.054 0.000 1.063 4 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 4 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 5 V N 4.110 123.998 119.914 -0.043 0.000 2.555 5 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 5 V C 0.866 177.003 176.094 0.071 0.000 1.044 5 V CA 0.716 63.034 62.300 0.030 0.000 1.026 5 V CB 0.958 32.812 31.823 0.052 0.000 0.981 5 V HN 0.927 nan 8.190 nan 0.000 0.480 6 T N 1.743 116.383 114.554 0.143 0.000 2.942 6 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 6 T C -0.240 174.548 174.700 0.146 0.000 1.044 6 T CA -0.951 61.227 62.100 0.130 0.000 1.023 6 T CB 1.739 70.691 68.868 0.140 0.000 1.123 6 T HN 0.503 nan 8.240 nan 0.000 0.512 7 E N 0.553 120.790 120.200 0.062 0.000 2.438 7 E HA 0.065 4.415 4.350 -0.000 0.000 0.261 7 E C -0.380 176.213 176.600 -0.011 0.000 1.103 7 E CA -0.087 56.344 56.400 0.051 0.000 0.959 7 E CB 0.094 29.799 29.700 0.008 0.000 0.958 7 E HN 0.730 nan 8.360 nan 0.000 0.447 8 Y N 1.269 121.508 120.300 -0.102 0.000 2.811 8 Y HA -0.155 4.395 4.550 -0.000 0.000 0.334 8 Y C 0.134 175.627 175.900 -0.679 0.000 1.247 8 Y CA 0.893 58.816 58.100 -0.294 0.000 1.526 8 Y CB 0.386 38.791 38.460 -0.092 0.000 1.284 8 Y HN 0.245 nan 8.280 nan 0.000 0.586 9 Q N 8.304 126.750 119.800 -2.258 0.000 2.357 9 Q HA 0.227 4.567 4.340 -0.000 0.000 0.266 9 Q C -1.995 173.071 176.000 -1.557 0.000 1.021 9 Q CA -1.989 52.773 55.803 -1.736 0.000 0.784 9 Q CB 1.724 29.335 28.738 -1.878 0.000 1.243 9 Q HN 0.523 nan 8.270 nan 0.000 0.465 10 P HA -0.216 nan 4.420 nan 0.000 0.218 10 P C 0.867 178.047 177.300 -0.200 0.000 1.146 10 P CA 1.163 64.088 63.100 -0.293 0.000 0.813 10 P CB 0.266 31.938 31.700 -0.047 0.000 0.778 11 A N -1.471 121.178 122.820 -0.285 0.000 2.070 11 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 11 A C 1.782 179.392 177.584 0.044 0.000 1.159 11 A CA 0.870 52.840 52.037 -0.112 0.000 0.656 11 A CB -1.615 17.308 19.000 -0.128 0.000 0.800 11 A HN 0.186 nan 8.150 nan 0.000 0.453 12 W N -0.008 121.231 121.300 -0.101 0.000 2.350 12 W HA -0.124 4.536 4.660 -0.001 0.000 0.289 12 W C 2.110 178.671 176.519 0.069 0.000 1.215 12 W CA 1.046 58.372 57.345 -0.031 0.000 1.236 12 W CB -1.269 28.158 29.460 -0.054 0.000 1.130 12 W HN 0.213 nan 8.180 nan 0.000 0.541 13 V N 0.141 120.258 119.914 0.339 0.000 2.358 13 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 13 V C 2.182 178.426 176.094 0.250 0.000 1.047 13 V CA 2.313 64.803 62.300 0.317 0.000 1.035 13 V CB -0.870 31.128 31.823 0.291 0.000 0.658 13 V HN 0.173 nan 8.190 nan 0.000 0.452 14 E N 0.014 120.322 120.200 0.180 0.000 2.072 14 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 14 E C 2.236 178.921 176.600 0.141 0.000 0.985 14 E CA 1.349 57.833 56.400 0.139 0.000 0.801 14 E CB -0.095 29.662 29.700 0.094 0.000 0.750 14 E HN 0.695 nan 8.360 nan 0.000 0.452 15 Q N -0.293 119.607 119.800 0.167 0.000 2.096 15 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 15 Q C 2.034 178.167 176.000 0.223 0.000 0.982 15 Q CA 1.808 57.726 55.803 0.191 0.000 0.850 15 Q CB -0.322 28.531 28.738 0.193 0.000 0.901 15 Q HN 0.358 nan 8.270 nan 0.000 0.422 16 F N 1.842 121.787 119.950 -0.008 0.000 2.075 16 F HA -0.199 4.328 4.527 0.000 0.000 0.297 16 F C 1.878 177.766 175.800 0.147 0.000 1.113 16 F CA 1.707 59.629 58.000 -0.131 0.000 1.218 16 F CB -0.107 38.411 39.000 -0.802 0.000 0.984 16 F HN -0.005 nan 8.300 nan 0.000 0.472 17 E N -0.131 120.009 120.200 -0.100 0.000 2.110 17 E HA -0.267 4.082 4.350 -0.000 0.000 0.193 17 E C 2.144 178.672 176.600 -0.119 0.000 0.988 17 E CA 1.374 57.678 56.400 -0.160 0.000 0.804 17 E CB -0.306 29.453 29.700 0.098 0.000 0.745 17 E HN 0.635 nan 8.360 nan 0.000 0.458 18 E N 0.972 121.160 120.200 -0.019 0.000 2.051 18 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 18 E C 2.000 178.582 176.600 -0.030 0.000 0.991 18 E CA 1.332 57.732 56.400 0.001 0.000 0.799 18 E CB 0.101 29.830 29.700 0.048 0.000 0.748 18 E HN 0.018 nan 8.360 nan 0.000 0.449 19 E N 0.069 120.271 120.200 0.003 0.000 2.152 19 E HA -0.059 4.290 4.350 -0.000 0.000 0.192 19 E C 1.671 178.157 176.600 -0.190 0.000 0.983 19 E CA 1.128 57.477 56.400 -0.085 0.000 0.818 19 E CB -0.225 29.450 29.700 -0.042 0.000 0.758 19 E HN 0.348 nan 8.360 nan 0.000 0.467 20 A N 0.407 123.107 122.820 -0.199 0.000 1.940 20 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 20 A C 2.200 179.712 177.584 -0.121 0.000 1.176 20 A CA 1.884 53.785 52.037 -0.227 0.000 0.631 20 A CB -0.696 17.999 19.000 -0.507 0.000 0.814 20 A HN 0.315 nan 8.150 nan 0.000 0.446 21 Q N -0.133 119.608 119.800 -0.099 0.000 2.119 21 Q HA 0.015 4.354 4.340 -0.000 0.000 0.201 21 Q C 2.049 178.024 176.000 -0.041 0.000 0.972 21 Q CA 2.043 57.817 55.803 -0.047 0.000 0.847 21 Q CB -0.681 28.039 28.738 -0.030 0.000 0.903 21 Q HN 0.544 nan 8.270 nan 0.000 0.433 22 A N 0.278 123.065 122.820 -0.056 0.000 1.883 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 2.139 179.708 177.584 -0.026 0.000 1.186 22 A CA 1.586 53.597 52.037 -0.043 0.000 0.624 22 A CB -0.870 18.098 19.000 -0.054 0.000 0.822 22 A HN 0.453 nan 8.150 nan 0.000 0.444 23 L N -0.863 120.333 121.223 -0.044 0.000 2.046 23 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 23 L C 2.580 179.471 176.870 0.036 0.000 1.077 23 L CA 1.868 56.715 54.840 0.012 0.000 0.747 23 L CB -0.474 41.535 42.059 -0.083 0.000 0.896 23 L HN 0.345 nan 8.230 nan 0.000 0.432 24 K N -0.292 120.114 120.400 0.011 0.000 2.147 24 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 24 K C 2.157 178.760 176.600 0.005 0.000 1.049 24 K CA 1.206 57.506 56.287 0.023 0.000 0.936 24 K CB -0.120 32.393 32.500 0.022 0.000 0.722 24 K HN 0.394 nan 8.250 nan 0.000 0.446 25 Q N 0.305 120.098 119.800 -0.011 0.000 2.170 25 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 25 Q C 2.032 178.003 176.000 -0.048 0.000 0.976 25 Q CA 1.177 56.964 55.803 -0.025 0.000 0.858 25 Q CB -0.032 28.689 28.738 -0.030 0.000 0.907 25 Q HN 0.379 nan 8.270 nan 0.000 0.433 26 I N -0.138 120.389 120.570 -0.070 0.000 2.400 26 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 26 I C 1.915 177.954 176.117 -0.130 0.000 1.109 26 I CA 0.758 61.960 61.300 -0.163 0.000 1.425 26 I CB 0.034 37.832 38.000 -0.336 0.000 1.094 26 I HN 0.135 nan 8.210 nan 0.000 0.425 27 L N 0.029 121.232 121.223 -0.032 0.000 2.240 27 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 27 L C 1.166 178.047 176.870 0.018 0.000 1.106 27 L CA 0.534 55.390 54.840 0.026 0.000 0.793 27 L CB -0.404 41.716 42.059 0.101 0.000 0.927 27 L HN 0.186 nan 8.230 nan 0.000 0.446 28 K N -0.707 119.697 120.400 0.008 0.000 1.882 28 K HA -0.341 3.978 4.320 -0.000 0.000 0.199 28 K C 1.120 177.734 176.600 0.024 0.000 1.562 28 K CA 1.502 57.794 56.287 0.009 0.000 0.515 28 K CB -0.825 31.672 32.500 -0.004 0.000 0.682 28 K HN -0.090 nan 8.250 nan 0.000 0.843 29 E N 0.803 121.015 120.200 0.021 0.000 2.265 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 29 E C 1.396 178.016 176.600 0.034 0.000 0.996 29 E CA 1.232 57.646 56.400 0.024 0.000 0.832 29 E CB -0.316 29.394 29.700 0.016 0.000 0.756 29 E HN 0.371 nan 8.360 nan 0.000 0.491 30 N N -0.485 118.241 118.700 0.044 0.000 2.453 30 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 30 N C -0.379 175.179 175.510 0.080 0.000 1.041 30 N CA 0.243 53.330 53.050 0.062 0.000 0.900 30 N CB -0.099 38.431 38.487 0.071 0.000 0.961 30 N HN 0.108 nan 8.380 nan 0.000 0.443 31 C N 1.031 120.377 119.300 0.076 0.000 2.373 31 C HA 0.317 4.776 4.460 -0.000 0.000 0.354 31 C C 1.782 176.824 174.990 0.088 0.000 1.249 31 C CA -0.768 58.306 59.018 0.093 0.000 1.784 31 C CB -1.488 26.306 27.740 0.089 0.000 2.408 31 C HN 0.427 nan 8.230 nan 0.000 0.542 32 L N 3.281 124.567 121.223 0.105 0.000 2.202 32 L HA 0.224 4.564 4.340 -0.000 0.000 0.205 32 L C 0.695 177.631 176.870 0.111 0.000 1.083 32 L CA 0.918 55.816 54.840 0.096 0.000 0.790 32 L CB -0.239 41.883 42.059 0.105 0.000 0.942 32 L HN 0.572 nan 8.230 nan 0.000 0.452 33 K N -0.837 119.646 120.400 0.137 0.000 2.589 33 K HA 0.429 4.748 4.320 -0.000 0.000 0.265 33 K C -1.792 174.923 176.600 0.192 0.000 0.935 33 K CA -0.315 56.066 56.287 0.157 0.000 0.850 33 K CB 1.853 34.447 32.500 0.157 0.000 1.372 33 K HN -0.307 nan 8.250 nan 0.000 0.420 34 V N 3.822 123.873 119.914 0.229 0.000 2.409 34 V HA 0.546 4.665 4.120 -0.000 0.000 0.291 34 V C -0.630 175.725 176.094 0.435 0.000 1.020 34 V CA -0.717 61.776 62.300 0.321 0.000 0.848 34 V CB 1.599 33.601 31.823 0.299 0.000 0.990 34 V HN 0.681 nan 8.190 nan 0.000 0.430 35 E N 2.031 122.474 120.200 0.405 0.000 2.212 35 E HA 0.354 4.703 4.350 -0.000 0.000 0.268 35 E C -0.886 175.806 176.600 0.154 0.000 0.902 35 E CA -0.663 55.901 56.400 0.274 0.000 0.779 35 E CB 2.490 32.285 29.700 0.160 0.000 1.172 35 E HN 0.778 nan 8.360 nan 0.000 0.409 36 H N 2.956 121.668 119.070 -0.597 0.000 2.690 36 H HA 0.360 4.916 4.556 -0.000 0.000 0.314 36 H C 0.003 175.106 175.328 -0.375 0.000 1.069 36 H CA -0.364 55.097 56.048 -0.978 0.000 1.436 36 H CB 0.383 29.134 29.762 -1.684 0.000 1.462 36 H HN 0.444 nan 8.280 nan 0.000 0.511 37 I N 1.577 122.088 120.570 -0.099 0.000 3.457 37 I HA 0.772 4.942 4.170 -0.000 0.000 0.307 37 I C 0.490 176.574 176.117 -0.056 0.000 1.138 37 I CA -0.494 60.759 61.300 -0.078 0.000 0.974 37 I CB 1.690 39.670 38.000 -0.034 0.000 1.324 37 I HN 0.826 nan 8.210 nan 0.000 0.485 38 G N 1.138 109.978 108.800 0.066 0.000 2.750 38 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 38 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 38 G C 0.254 175.231 174.900 0.128 0.000 1.367 38 G CA 0.046 45.236 45.100 0.150 0.000 0.871 38 G HN 0.855 nan 8.290 nan 0.000 0.560 39 S N -0.264 115.538 115.700 0.170 0.000 2.402 39 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 39 S C 2.687 177.324 174.600 0.062 0.000 1.021 39 S CA 2.575 60.868 58.200 0.155 0.000 0.974 39 S CB -0.441 62.842 63.200 0.140 0.000 0.800 39 S HN 1.758 nan 8.310 nan 0.000 0.484 40 T N 0.373 114.871 114.554 -0.092 0.000 3.113 40 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 40 T C 1.576 176.279 174.700 0.004 0.000 1.143 40 T CA 1.111 63.179 62.100 -0.053 0.000 1.090 40 T CB -0.367 68.225 68.868 -0.460 0.000 0.922 40 T HN 0.410 nan 8.240 nan 0.000 0.521 41 S N 0.107 115.558 115.700 -0.415 0.000 2.575 41 S HA 0.282 4.751 4.470 -0.000 0.000 0.215 41 S C 0.360 174.813 174.600 -0.245 0.000 0.966 41 S CA -0.592 57.130 58.200 -0.795 0.000 0.911 41 S CB -0.169 62.485 63.200 -0.910 0.000 0.780 41 S HN 0.311 nan 8.310 nan 0.000 0.514 42 V N 3.760 123.640 119.914 -0.057 0.000 2.294 42 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 42 V C -2.593 173.396 176.094 -0.175 0.000 1.027 42 V CA -2.166 60.087 62.300 -0.079 0.000 0.823 42 V CB 0.802 32.598 31.823 -0.044 0.000 1.030 42 V HN 0.167 nan 8.190 nan 0.000 0.457 43 P HA 0.040 nan 4.420 nan 0.000 0.262 43 P C 0.838 177.664 177.300 -0.789 0.000 1.182 43 P CA 0.643 63.289 63.100 -0.757 0.000 0.761 43 P CB 0.157 31.638 31.700 -0.365 0.000 0.795 44 N N -0.717 117.157 118.700 -1.375 0.000 2.965 44 N HA -0.196 4.544 4.740 -0.000 0.000 0.232 44 N C -0.452 174.961 175.510 -0.162 0.000 0.913 44 N CA 0.236 52.975 53.050 -0.518 0.000 0.981 44 N CB -0.737 37.585 38.487 -0.275 0.000 1.077 44 N HN 0.259 nan 8.380 nan 0.000 0.589 45 L N 1.990 123.163 121.223 -0.083 0.000 2.290 45 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 45 L C 0.549 177.591 176.870 0.287 0.000 1.078 45 L CA -0.148 54.756 54.840 0.106 0.000 0.815 45 L CB 0.948 43.073 42.059 0.110 0.000 1.162 45 L HN 0.145 nan 8.230 nan 0.000 0.435 46 A N 4.535 127.462 122.820 0.177 0.000 2.498 46 A HA 0.661 4.981 4.320 -0.000 0.000 0.239 46 A C 0.043 177.739 177.584 0.186 0.000 1.068 46 A CA 0.457 52.615 52.037 0.201 0.000 0.766 46 A CB -0.211 18.845 19.000 0.093 0.000 1.003 46 A HN 1.451 nan 8.150 nan 0.000 0.497 47 A N 2.086 125.072 122.820 0.277 0.000 2.608 47 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 47 A C -0.591 177.034 177.584 0.068 0.000 1.066 47 A CA -0.866 51.237 52.037 0.109 0.000 0.676 47 A CB 0.646 19.628 19.000 -0.031 0.000 1.277 47 A HN 0.767 nan 8.150 nan 0.000 0.413 48 K N 1.716 122.095 120.400 -0.036 0.000 2.448 48 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 48 K C -2.125 174.323 176.600 -0.254 0.000 1.009 48 K CA -1.062 55.173 56.287 -0.086 0.000 0.995 48 K CB 0.458 32.904 32.500 -0.090 0.000 0.917 48 K HN 0.390 nan 8.250 nan 0.000 0.481 49 P HA 0.097 nan 4.420 nan 0.000 0.226 49 P C -0.853 176.232 177.300 -0.359 0.000 1.783 49 P CA 0.340 63.285 63.100 -0.258 0.000 0.980 49 P CB -0.230 31.599 31.700 0.215 0.000 1.967 50 I N 2.449 122.741 120.570 -0.463 0.000 2.410 50 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 50 I C 0.358 176.234 176.117 -0.402 0.000 1.009 50 I CA -1.163 59.894 61.300 -0.405 0.000 1.111 50 I CB 2.068 39.828 38.000 -0.401 0.000 1.262 50 I HN -0.124 nan 8.210 nan 0.000 0.443 51 I N 5.082 125.445 120.570 -0.343 0.000 2.416 51 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 51 I C 0.149 176.230 176.117 -0.061 0.000 1.051 51 I CA -0.066 61.086 61.300 -0.247 0.000 1.375 51 I CB 0.400 38.257 38.000 -0.239 0.000 1.407 51 I HN 0.497 nan 8.210 nan 0.000 0.516 52 D N 7.049 127.431 120.400 -0.030 0.000 2.198 52 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 52 D C -0.775 175.541 176.300 0.027 0.000 1.079 52 D CA -0.030 54.083 54.000 0.189 0.000 0.854 52 D CB 1.550 42.483 40.800 0.221 0.000 1.148 52 D HN 0.168 nan 8.370 nan 0.000 0.456 53 F N 1.504 121.683 119.950 0.381 0.000 2.458 53 F HA 0.287 4.814 4.527 0.000 0.000 0.336 53 F C 0.069 176.045 175.800 0.292 0.000 1.114 53 F CA -1.191 57.025 58.000 0.359 0.000 0.987 53 F CB 1.529 40.689 39.000 0.267 0.000 1.130 53 F HN 0.091 nan 8.300 nan 0.000 0.458 54 L N 5.101 126.548 121.223 0.373 0.000 2.276 54 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 54 L C -1.110 175.939 176.870 0.299 0.000 1.024 54 L CA -0.516 54.492 54.840 0.279 0.000 0.826 54 L CB 1.006 43.170 42.059 0.175 0.000 1.211 54 L HN 0.381 nan 8.230 nan 0.000 0.422 55 V N 6.974 127.039 119.914 0.253 0.000 2.384 55 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 55 V C 0.108 176.327 176.094 0.209 0.000 1.020 55 V CA -0.423 61.996 62.300 0.200 0.000 0.850 55 V CB 1.532 33.417 31.823 0.104 0.000 0.987 55 V HN 0.591 nan 8.190 nan 0.000 0.436 56 I N 6.093 126.789 120.570 0.210 0.000 2.362 56 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 56 I C -0.178 176.060 176.117 0.201 0.000 0.994 56 I CA -0.737 60.699 61.300 0.226 0.000 1.158 56 I CB 1.822 39.954 38.000 0.220 0.000 1.315 56 I HN 0.522 nan 8.210 nan 0.000 0.451 57 V N 1.872 121.917 119.914 0.218 0.000 3.046 57 V HA 0.492 4.612 4.120 -0.000 0.000 0.316 57 V C 0.599 176.854 176.094 0.267 0.000 1.104 57 V CA -0.558 61.860 62.300 0.197 0.000 1.006 57 V CB 1.911 33.831 31.823 0.162 0.000 1.058 57 V HN 0.766 nan 8.190 nan 0.000 0.440 58 E N 0.529 120.847 120.200 0.196 0.000 2.072 58 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 58 E C 0.108 176.892 176.600 0.307 0.000 0.982 58 E CA 1.410 57.931 56.400 0.201 0.000 0.803 58 E CB 0.330 30.055 29.700 0.043 0.000 0.755 58 E HN 0.778 nan 8.360 nan 0.000 0.453 59 E N 0.153 120.476 120.200 0.205 0.000 2.283 59 E HA 0.116 4.466 4.350 -0.000 0.000 0.258 59 E C -0.175 176.509 176.600 0.140 0.000 0.893 59 E CA -0.237 56.267 56.400 0.173 0.000 0.798 59 E CB 1.145 30.921 29.700 0.128 0.000 1.242 59 E HN -0.075 nan 8.360 nan 0.000 0.414 60 I N 3.963 124.610 120.570 0.129 0.000 2.315 60 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 60 I C 1.403 177.578 176.117 0.098 0.000 1.117 60 I CA 1.526 62.889 61.300 0.104 0.000 1.404 60 I CB 0.175 38.224 38.000 0.083 0.000 1.071 60 I HN 0.646 nan 8.210 nan 0.000 0.419 61 E N 0.084 120.339 120.200 0.091 0.000 2.153 61 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 61 E C 2.049 178.703 176.600 0.090 0.000 0.988 61 E CA 0.843 57.295 56.400 0.087 0.000 0.811 61 E CB -0.180 29.565 29.700 0.075 0.000 0.746 61 E HN 0.497 nan 8.360 nan 0.000 0.466 62 K N 0.640 121.094 120.400 0.089 0.000 2.280 62 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 62 K C 1.997 178.651 176.600 0.090 0.000 1.047 62 K CA 0.591 56.926 56.287 0.081 0.000 0.942 62 K CB 0.105 32.651 32.500 0.077 0.000 0.739 62 K HN -0.018 nan 8.250 nan 0.000 0.457 63 V N 1.671 121.659 119.914 0.123 0.000 2.667 63 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 63 V C 1.390 177.584 176.094 0.168 0.000 1.065 63 V CA 1.613 64.023 62.300 0.184 0.000 1.083 63 V CB -0.363 31.586 31.823 0.211 0.000 0.692 63 V HN 0.292 nan 8.190 nan 0.000 0.468 64 D N 0.553 121.027 120.400 0.123 0.000 2.221 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 64 D C 2.015 178.243 176.300 -0.119 0.000 0.982 64 D CA 1.129 55.123 54.000 -0.010 0.000 0.857 64 D CB -0.178 40.660 40.800 0.064 0.000 0.934 64 D HN 0.380 nan 8.370 nan 0.000 0.475 65 L N -0.034 121.193 121.223 0.007 0.000 2.362 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 65 L C 1.970 178.852 176.870 0.019 0.000 1.134 65 L CA 0.493 55.375 54.840 0.071 0.000 0.807 65 L CB -0.146 41.950 42.059 0.061 0.000 0.927 65 L HN 0.012 nan 8.230 nan 0.000 0.447 66 L N -0.830 120.311 121.223 -0.137 0.000 2.693 66 L HA 0.051 4.391 4.340 -0.000 0.000 0.235 66 L C 2.239 178.840 176.870 -0.449 0.000 1.127 66 L CA -0.037 54.637 54.840 -0.276 0.000 0.914 66 L CB -0.040 41.797 42.059 -0.370 0.000 1.193 66 L HN 0.277 nan 8.230 nan 0.000 0.502 67 Q N 0.995 120.322 119.800 -0.789 0.000 2.096 67 Q HA -0.239 4.100 4.340 -0.000 0.000 0.208 67 Q C 1.766 177.241 176.000 -0.876 0.000 0.993 67 Q CA 2.357 57.335 55.803 -1.375 0.000 0.862 67 Q CB -0.066 27.244 28.738 -2.379 0.000 0.915 67 Q HN 0.553 nan 8.270 nan 0.000 0.416 68 W N 0.404 121.589 121.300 -0.192 0.000 2.584 68 W HA -0.012 4.647 4.660 -0.002 0.000 0.264 68 W C 1.883 178.341 176.519 -0.102 0.000 1.264 68 W CA 0.355 57.635 57.345 -0.108 0.000 1.306 68 W CB -0.133 29.267 29.460 -0.100 0.000 1.110 68 W HN 0.326 nan 8.180 nan 0.000 0.606 69 E N 0.465 120.626 120.200 -0.065 0.000 2.072 69 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 69 E C 1.884 178.390 176.600 -0.157 0.000 0.985 69 E CA 1.179 57.476 56.400 -0.171 0.000 0.801 69 E CB -0.805 28.685 29.700 -0.351 0.000 0.750 69 E HN 0.223 nan 8.360 nan 0.000 0.452 70 F N 1.766 121.687 119.950 -0.048 0.000 2.186 70 F HA -0.090 4.437 4.527 0.001 0.000 0.299 70 F C 2.332 178.191 175.800 0.099 0.000 1.090 70 F CA 0.937 58.953 58.000 0.027 0.000 1.307 70 F CB -0.544 38.438 39.000 -0.031 0.000 1.019 70 F HN 0.044 nan 8.300 nan 0.000 0.489 71 E N -0.138 120.178 120.200 0.193 0.000 2.118 71 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 71 E C 2.326 178.980 176.600 0.090 0.000 0.992 71 E CA 0.962 57.437 56.400 0.125 0.000 0.804 71 E CB -0.287 29.462 29.700 0.081 0.000 0.741 71 E HN 0.322 nan 8.360 nan 0.000 0.458 72 R N 1.343 121.889 120.500 0.078 0.000 2.120 72 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 72 R C 2.197 178.507 176.300 0.016 0.000 1.123 72 R CA 1.350 57.474 56.100 0.040 0.000 0.975 72 R CB -0.243 30.071 30.300 0.023 0.000 0.866 72 R HN 0.290 nan 8.270 nan 0.000 0.446 73 I N -3.567 117.027 120.570 0.040 0.000 3.855 73 I HA 0.392 4.562 4.170 -0.000 0.000 0.327 73 I C 0.631 176.667 176.117 -0.135 0.000 1.359 73 I CA 0.545 61.836 61.300 -0.014 0.000 1.142 73 I CB 0.829 38.844 38.000 0.026 0.000 1.041 73 I HN 0.248 nan 8.210 nan 0.000 0.403 74 G N 0.245 108.983 108.800 -0.103 0.000 2.184 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 74 G C -0.151 174.592 174.900 -0.262 0.000 0.995 74 G CA -0.433 44.546 45.100 -0.203 0.000 0.651 74 G HN 0.400 nan 8.290 nan 0.000 0.511 75 Y N 1.572 121.841 120.300 -0.051 0.000 2.309 75 Y HA 0.501 5.051 4.550 -0.001 0.000 0.327 75 Y C 1.046 176.904 175.900 -0.070 0.000 1.172 75 Y CA -0.272 57.774 58.100 -0.090 0.000 1.280 75 Y CB 0.674 39.065 38.460 -0.116 0.000 1.234 75 Y HN 0.163 nan 8.280 nan 0.000 0.512 76 E N 2.416 122.647 120.200 0.053 0.000 2.229 76 E HA 0.067 4.417 4.350 -0.000 0.000 0.283 76 E C -1.119 175.448 176.600 -0.055 0.000 1.030 76 E CA -0.344 56.051 56.400 -0.009 0.000 0.836 76 E CB 0.849 30.499 29.700 -0.083 0.000 1.068 76 E HN 0.554 nan 8.360 nan 0.000 0.401 80 E N -0.829 119.363 120.200 -0.012 0.000 2.150 80 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 80 E C 0.808 177.452 176.600 0.074 0.000 0.985 80 E CA 0.618 57.021 56.400 0.004 0.000 0.814 80 E CB 0.014 29.718 29.700 0.006 0.000 0.752 80 E HN 0.405 nan 8.360 nan 0.000 0.466 81 F N 0.366 120.265 119.950 -0.085 0.000 3.048 81 F HA -0.305 4.222 4.527 -0.000 0.000 0.269 81 F C 0.856 176.583 175.800 -0.122 0.000 0.960 81 F CA 1.318 59.260 58.000 -0.096 0.000 0.909 81 F CB -1.395 37.542 39.000 -0.105 0.000 0.837 81 F HN 0.196 nan 8.300 nan 0.000 0.768 82 G N -0.339 108.367 108.800 -0.157 0.000 2.194 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 82 G C -0.401 174.417 174.900 -0.136 0.000 0.987 82 G CA -0.036 44.937 45.100 -0.213 0.000 0.635 82 G HN 0.848 nan 8.290 nan 0.000 0.520 83 L N 1.969 123.142 121.223 -0.083 0.000 2.319 83 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 83 L C 0.714 177.594 176.870 0.016 0.000 1.005 83 L CA -0.611 54.215 54.840 -0.023 0.000 0.828 83 L CB 1.633 43.706 42.059 0.023 0.000 1.227 83 L HN 0.200 nan 8.230 nan 0.000 0.415 84 S N 3.166 118.877 115.700 0.018 0.000 2.544 84 S HA 0.390 4.860 4.470 -0.000 0.000 0.290 84 S C 1.290 175.928 174.600 0.063 0.000 1.276 84 S CA 0.918 59.133 58.200 0.025 0.000 1.075 84 S CB -0.108 63.098 63.200 0.009 0.000 0.849 84 S HN 1.271 nan 8.310 nan 0.000 0.494 85 G N 3.966 112.797 108.800 0.052 0.000 2.205 85 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 85 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 85 G C 0.186 175.130 174.900 0.073 0.000 0.980 85 G CA 0.494 45.640 45.100 0.076 0.000 0.632 85 G HN 0.851 nan 8.290 nan 0.000 0.533 86 R N 0.359 120.864 120.500 0.008 0.000 2.500 86 R HA 0.619 4.959 4.340 -0.000 0.000 0.275 86 R C -0.195 175.998 176.300 -0.178 0.000 1.051 86 R CA -0.696 55.281 56.100 -0.206 0.000 1.088 86 R CB 0.391 30.545 30.300 -0.243 0.000 1.063 86 R HN 0.067 nan 8.270 nan 0.000 0.511 87 R N 3.080 123.423 120.500 -0.263 0.000 2.437 87 R HA 0.204 4.543 4.340 -0.000 0.000 0.310 87 R C -1.382 174.702 176.300 -0.360 0.000 0.955 87 R CA -0.747 55.163 56.100 -0.317 0.000 0.851 87 R CB 1.315 31.427 30.300 -0.313 0.000 1.161 87 R HN 0.558 nan 8.270 nan 0.000 0.446 88 Y N 3.465 123.451 120.300 -0.522 0.000 2.352 88 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 88 Y C -1.076 174.470 175.900 -0.589 0.000 0.992 88 Y CA -0.960 56.844 58.100 -0.493 0.000 1.100 88 Y CB 1.204 39.479 38.460 -0.308 0.000 1.192 88 Y HN 0.466 nan 8.280 nan 0.000 0.458 89 L N 7.016 127.615 121.223 -1.039 0.000 2.362 89 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 89 L C -0.876 175.499 176.870 -0.825 0.000 1.002 89 L CA -1.146 53.159 54.840 -0.893 0.000 0.818 89 L CB 2.297 43.716 42.059 -1.067 0.000 1.298 89 L HN 0.680 nan 8.230 nan 0.000 0.420 90 R N 1.998 122.256 120.500 -0.402 0.000 2.725 90 R HA 0.833 5.173 4.340 -0.000 0.000 0.277 90 R C -1.592 174.733 176.300 0.042 0.000 0.987 90 R CA -1.001 55.022 56.100 -0.128 0.000 0.901 90 R CB 2.661 32.814 30.300 -0.244 0.000 1.207 90 R HN 0.702 nan 8.270 nan 0.000 0.463 91 K N 0.602 121.021 120.400 0.033 0.000 2.555 91 K HA 0.639 4.959 4.320 -0.000 0.000 0.279 91 K C -1.143 175.444 176.600 -0.021 0.000 0.986 91 K CA -0.990 55.226 56.287 -0.118 0.000 0.880 91 K CB 2.090 34.291 32.500 -0.498 0.000 1.474 91 K HN 0.674 nan 8.250 nan 0.000 0.433 92 G N 0.011 108.789 108.800 -0.038 0.000 2.887 92 G HA2 0.500 4.460 3.960 -0.000 0.000 0.277 92 G HA3 0.500 4.460 3.960 -0.000 0.000 0.277 92 G C -1.897 172.974 174.900 -0.048 0.000 1.346 92 G CA -1.370 43.678 45.100 -0.087 0.000 1.058 92 G HN 0.486 nan 8.290 nan 0.000 0.535 93 P HA 0.033 nan 4.420 nan 0.000 0.220 93 P C 1.664 178.954 177.300 -0.017 0.000 1.152 93 P CA 0.787 63.870 63.100 -0.028 0.000 0.812 93 P CB 0.385 32.068 31.700 -0.028 0.000 0.792 94 I N -0.039 120.520 120.570 -0.018 0.000 2.206 94 I HA -0.078 4.092 4.170 -0.000 0.000 0.239 94 I C 1.345 177.458 176.117 -0.006 0.000 1.078 94 I CA 1.099 62.393 61.300 -0.010 0.000 1.367 94 I CB -0.214 37.779 38.000 -0.011 0.000 1.078 94 I HN 0.007 nan 8.210 nan 0.000 0.413 95 K N 0.203 120.599 120.400 -0.008 0.000 2.477 95 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 95 K C -0.591 176.005 176.600 -0.008 0.000 0.952 95 K CA -0.992 55.291 56.287 -0.006 0.000 0.826 95 K CB 1.875 34.371 32.500 -0.007 0.000 1.331 95 K HN -0.278 nan 8.250 nan 0.000 0.437 96 R N 1.030 121.525 120.500 -0.008 0.000 2.370 96 R HA 0.143 4.483 4.340 -0.000 0.000 0.309 96 R C 0.109 176.360 176.300 -0.081 0.000 1.059 96 R CA 0.848 56.937 56.100 -0.017 0.000 0.981 96 R CB 0.201 30.509 30.300 0.013 0.000 0.972 96 R HN 0.990 nan 8.270 nan 0.000 0.437 97 T N -0.712 113.794 114.554 -0.080 0.000 3.010 97 T HA 0.246 4.595 4.350 -0.000 0.000 0.253 97 T C -0.342 174.148 174.700 -0.350 0.000 0.939 97 T CA -0.242 61.751 62.100 -0.179 0.000 0.910 97 T CB 0.029 68.858 68.868 -0.064 0.000 1.226 97 T HN 0.587 nan 8.240 nan 0.000 0.508 98 H N 0.384 119.427 119.070 -0.046 0.000 2.856 98 H HA 0.616 5.172 4.556 0.000 0.000 0.355 98 H C -1.392 174.051 175.328 0.191 0.000 1.079 98 H CA -0.563 55.575 56.048 0.151 0.000 1.240 98 H CB 1.129 31.019 29.762 0.213 0.000 1.701 98 H HN 0.362 nan 8.280 nan 0.000 0.527 99 H N 1.695 120.952 119.070 0.312 0.000 2.589 99 H HA 0.521 5.077 4.556 -0.001 0.000 0.335 99 H C -0.918 174.451 175.328 0.068 0.000 1.019 99 H CA -1.132 54.948 56.048 0.054 0.000 1.213 99 H CB 1.801 31.658 29.762 0.158 0.000 1.472 99 H HN 0.236 nan 8.280 nan 0.000 0.508 100 V N 4.727 124.527 119.914 -0.190 0.000 2.448 100 V HA 0.149 4.269 4.120 -0.000 0.000 0.295 100 V C -0.253 175.634 176.094 -0.346 0.000 1.025 100 V CA -0.770 61.422 62.300 -0.179 0.000 0.859 100 V CB 1.263 32.782 31.823 -0.507 0.000 0.988 100 V HN 0.835 nan 8.190 nan 0.000 0.431 101 H N 5.628 124.703 119.070 0.008 0.000 2.685 101 H HA 0.513 5.069 4.556 -0.000 0.000 0.307 101 H C -0.725 174.465 175.328 -0.231 0.000 1.017 101 H CA -0.311 55.682 56.048 -0.092 0.000 1.237 101 H CB 1.715 31.469 29.762 -0.012 0.000 1.409 101 H HN 0.480 nan 8.280 nan 0.000 0.488 102 I N 4.011 124.392 120.570 -0.315 0.000 2.336 102 I HA 0.253 4.422 4.170 -0.000 0.000 0.292 102 I C -0.754 175.153 176.117 -0.350 0.000 0.991 102 I CA -0.562 60.609 61.300 -0.215 0.000 1.227 102 I CB 0.800 38.687 38.000 -0.189 0.000 1.366 102 I HN 0.379 nan 8.210 nan 0.000 0.466 103 Y N 3.270 123.620 120.300 0.083 0.000 2.545 103 Y HA 0.366 4.916 4.550 -0.001 0.000 0.348 103 Y C 0.047 175.992 175.900 0.076 0.000 1.002 103 Y CA -0.825 57.317 58.100 0.070 0.000 1.039 103 Y CB 1.564 40.068 38.460 0.073 0.000 1.271 103 Y HN 0.463 nan 8.280 nan 0.000 0.467 104 Q N 1.329 121.260 119.800 0.218 0.000 2.373 104 Q HA 0.117 4.457 4.340 -0.000 0.000 0.255 104 Q C 0.835 176.879 176.000 0.073 0.000 0.980 104 Q CA -0.196 55.692 55.803 0.142 0.000 0.882 104 Q CB 0.542 29.294 28.738 0.023 0.000 1.249 104 Q HN 0.742 nan 8.270 nan 0.000 0.438 105 F N 1.710 121.722 119.950 0.105 0.000 2.287 105 F HA -0.169 4.359 4.527 0.001 0.000 0.301 105 F C 0.938 176.777 175.800 0.065 0.000 1.069 105 F CA 1.342 59.394 58.000 0.086 0.000 1.372 105 F CB -0.251 38.794 39.000 0.076 0.000 1.056 105 F HN 0.595 nan 8.300 nan 0.000 0.523 106 D N -1.132 118.655 120.400 -1.021 0.000 2.339 106 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 106 D C 0.310 176.430 176.300 -0.300 0.000 1.050 106 D CA -0.023 53.566 54.000 -0.684 0.000 0.856 106 D CB -1.119 39.154 40.800 -0.878 0.000 0.922 106 D HN 0.284 nan 8.370 nan 0.000 0.518 107 N N 1.447 120.022 118.700 -0.210 0.000 3.245 107 N HA -0.014 4.725 4.740 -0.000 0.000 0.296 107 N C 1.032 176.443 175.510 -0.165 0.000 1.254 107 N CA 0.268 53.230 53.050 -0.147 0.000 1.190 107 N CB 0.144 38.581 38.487 -0.082 0.000 1.460 107 N HN 0.243 nan 8.380 nan 0.000 0.538 108 T N -1.479 113.002 114.554 -0.122 0.000 2.833 108 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 108 T C 1.563 176.178 174.700 -0.141 0.000 1.054 108 T CA 1.112 63.157 62.100 -0.092 0.000 1.135 108 T CB -0.066 68.790 68.868 -0.020 0.000 0.869 108 T HN 0.397 nan 8.240 nan 0.000 0.466 109 Q N 0.461 120.171 119.800 -0.150 0.000 2.050 109 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 109 Q C 2.464 178.299 176.000 -0.274 0.000 0.980 109 Q CA 1.537 57.236 55.803 -0.173 0.000 0.840 109 Q CB -0.005 28.648 28.738 -0.141 0.000 0.898 109 Q HN 0.504 nan 8.270 nan 0.000 0.424 110 E N 0.138 120.118 120.200 -0.367 0.000 2.072 110 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 110 E C 2.068 178.348 176.600 -0.533 0.000 0.982 110 E CA 0.769 56.828 56.400 -0.568 0.000 0.803 110 E CB -0.074 29.069 29.700 -0.928 0.000 0.755 110 E HN 0.469 nan 8.360 nan 0.000 0.453 111 I N 1.056 121.366 120.570 -0.433 0.000 2.179 111 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 111 I C 2.467 178.477 176.117 -0.178 0.000 1.088 111 I CA 1.014 62.189 61.300 -0.207 0.000 1.357 111 I CB -0.285 37.652 38.000 -0.104 0.000 1.051 111 I HN 0.045 nan 8.210 nan 0.000 0.409 112 L N 0.193 121.259 121.223 -0.261 0.000 2.141 112 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 112 L C 2.739 179.399 176.870 -0.350 0.000 1.094 112 L CA 1.010 55.618 54.840 -0.388 0.000 0.763 112 L CB -0.596 41.163 42.059 -0.502 0.000 0.908 112 L HN 0.266 nan 8.230 nan 0.000 0.437 113 R N -0.547 119.747 120.500 -0.343 0.000 2.083 113 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 113 R C 2.429 178.546 176.300 -0.305 0.000 1.137 113 R CA 1.640 57.518 56.100 -0.370 0.000 0.951 113 R CB -0.181 29.817 30.300 -0.503 0.000 0.851 113 R HN 0.407 nan 8.270 nan 0.000 0.434 114 H N 0.210 119.188 119.070 -0.154 0.000 2.333 114 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 114 H C 2.245 177.571 175.328 -0.004 0.000 1.075 114 H CA 1.659 57.664 56.048 -0.071 0.000 1.348 114 H CB -0.221 29.496 29.762 -0.074 0.000 1.393 114 H HN 0.243 nan 8.280 nan 0.000 0.509 115 L N 0.175 121.431 121.223 0.056 0.000 2.056 115 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 115 L C 2.901 179.781 176.870 0.017 0.000 1.078 115 L CA 0.868 55.726 54.840 0.030 0.000 0.749 115 L CB -0.480 41.575 42.059 -0.007 0.000 0.901 115 L HN 0.187 nan 8.230 nan 0.000 0.433 116 A N -0.070 122.686 122.820 -0.107 0.000 1.902 116 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 116 A C 2.181 179.796 177.584 0.053 0.000 1.181 116 A CA 1.480 53.480 52.037 -0.062 0.000 0.623 116 A CB -0.838 18.000 19.000 -0.270 0.000 0.818 116 A HN 0.382 nan 8.150 nan 0.000 0.443 117 F N 0.680 120.577 119.950 -0.088 0.000 2.095 117 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 117 F C 2.405 178.226 175.800 0.035 0.000 1.104 117 F CA 2.235 60.212 58.000 -0.038 0.000 1.232 117 F CB -0.293 38.663 39.000 -0.073 0.000 0.987 117 F HN 0.227 nan 8.300 nan 0.000 0.475 118 R N 0.344 120.903 120.500 0.098 0.000 2.080 118 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 118 R C 2.021 178.285 176.300 -0.060 0.000 1.137 118 R CA 2.026 58.115 56.100 -0.020 0.000 0.943 118 R CB -0.553 29.765 30.300 0.029 0.000 0.846 118 R HN 0.286 nan 8.270 nan 0.000 0.431 119 N N -0.047 118.659 118.700 0.009 0.000 2.120 119 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 119 N C 1.490 177.005 175.510 0.009 0.000 1.024 119 N CA 1.261 54.320 53.050 0.014 0.000 0.852 119 N CB -0.646 37.882 38.487 0.067 0.000 1.003 119 N HN 0.311 nan 8.380 nan 0.000 0.424 120 Y N 1.470 121.691 120.300 -0.131 0.000 2.181 120 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 120 Y C 2.113 177.896 175.900 -0.194 0.000 1.146 120 Y CA 1.212 59.219 58.100 -0.155 0.000 1.164 120 Y CB -0.414 37.942 38.460 -0.173 0.000 0.982 120 Y HN -0.019 nan 8.280 nan 0.000 0.515 121 L N -0.441 120.624 121.223 -0.264 0.000 2.083 121 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 121 L C 2.546 179.277 176.870 -0.231 0.000 1.083 121 L CA 1.431 56.081 54.840 -0.317 0.000 0.752 121 L CB -0.498 41.367 42.059 -0.323 0.000 0.899 121 L HN 0.126 nan 8.230 nan 0.000 0.433 122 R N -0.160 120.235 120.500 -0.176 0.000 2.127 122 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 122 R C 1.803 178.016 176.300 -0.146 0.000 1.134 122 R CA 1.001 57.017 56.100 -0.141 0.000 0.975 122 R CB -0.088 30.149 30.300 -0.104 0.000 0.865 122 R HN 0.343 nan 8.270 nan 0.000 0.447 123 E N -0.105 119.993 120.200 -0.171 0.000 2.474 123 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 123 E C -0.129 176.340 176.600 -0.219 0.000 1.041 123 E CA 0.301 56.602 56.400 -0.164 0.000 0.874 123 E CB 0.314 29.938 29.700 -0.127 0.000 0.914 123 E HN 0.266 nan 8.360 nan 0.000 0.498 124 N N 1.550 120.072 118.700 -0.297 0.000 2.791 124 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 124 N C -2.111 173.269 175.510 -0.216 0.000 1.580 124 N CA -1.024 51.835 53.050 -0.317 0.000 0.809 124 N CB 1.772 39.903 38.487 -0.593 0.000 1.178 124 N HN -0.054 nan 8.380 nan 0.000 0.499 125 P HA -0.144 nan 4.420 nan 0.000 0.218 125 P C 1.237 178.496 177.300 -0.069 0.000 1.148 125 P CA 0.935 63.974 63.100 -0.102 0.000 0.822 125 P CB 0.506 32.154 31.700 -0.087 0.000 0.784 126 A N -0.010 122.769 122.820 -0.068 0.000 1.933 126 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 126 A C 2.356 179.938 177.584 -0.003 0.000 1.175 126 A CA 1.273 53.290 52.037 -0.033 0.000 0.628 126 A CB -1.440 17.541 19.000 -0.031 0.000 0.814 126 A HN 0.135 nan 8.150 nan 0.000 0.444 127 I N -0.377 120.174 120.570 -0.032 0.000 2.252 127 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 127 I C 2.964 179.152 176.117 0.118 0.000 1.102 127 I CA 0.921 62.244 61.300 0.038 0.000 1.385 127 I CB -0.364 37.587 38.000 -0.082 0.000 1.064 127 I HN 0.344 nan 8.210 nan 0.000 0.414 128 A N 0.517 123.356 122.820 0.033 0.000 1.908 128 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 128 A C 2.380 180.032 177.584 0.114 0.000 1.181 128 A CA 2.512 54.609 52.037 0.100 0.000 0.627 128 A CB -1.117 17.885 19.000 0.005 0.000 0.818 128 A HN 0.383 nan 8.150 nan 0.000 0.445 129 T N -0.308 114.276 114.554 0.050 0.000 2.788 129 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 129 T C 1.996 176.719 174.700 0.038 0.000 1.044 129 T CA 1.891 64.009 62.100 0.031 0.000 1.139 129 T CB -0.516 68.356 68.868 0.007 0.000 0.867 129 T HN 0.568 nan 8.240 nan 0.000 0.454 130 T N 1.058 115.651 114.554 0.066 0.000 2.746 130 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 130 T C 1.624 176.292 174.700 -0.053 0.000 1.039 130 T CA 1.128 63.246 62.100 0.031 0.000 1.142 130 T CB -0.436 68.499 68.868 0.111 0.000 0.866 130 T HN 0.380 nan 8.240 nan 0.000 0.444 131 Y N 2.004 122.220 120.300 -0.141 0.000 2.163 131 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 131 Y C 2.551 178.381 175.900 -0.118 0.000 1.136 131 Y CA 0.890 58.843 58.100 -0.244 0.000 1.147 131 Y CB -1.057 37.491 38.460 0.146 0.000 0.987 131 Y HN 0.172 nan 8.280 nan 0.000 0.509 132 G N -1.310 107.457 108.800 -0.054 0.000 2.418 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 132 G C 1.703 176.556 174.900 -0.078 0.000 1.158 132 G CA 1.474 46.505 45.100 -0.115 0.000 0.771 132 G HN 0.425 nan 8.290 nan 0.000 0.545 133 T N 1.016 115.537 114.554 -0.053 0.000 2.746 133 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 133 T C 2.239 176.902 174.700 -0.062 0.000 1.039 133 T CA 1.200 63.274 62.100 -0.043 0.000 1.142 133 T CB -0.224 68.624 68.868 -0.033 0.000 0.866 133 T HN 0.154 nan 8.240 nan 0.000 0.444 134 L N 1.311 122.467 121.223 -0.113 0.000 2.017 134 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 134 L C 2.168 178.990 176.870 -0.079 0.000 1.073 134 L CA 1.842 56.607 54.840 -0.126 0.000 0.745 134 L CB -0.503 41.408 42.059 -0.247 0.000 0.894 134 L HN 0.073 nan 8.230 nan 0.000 0.432 135 K N -0.501 119.839 120.400 -0.101 0.000 2.097 135 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 135 K C 2.131 178.799 176.600 0.115 0.000 1.049 135 K CA 1.610 57.895 56.287 -0.004 0.000 0.933 135 K CB -0.138 32.320 32.500 -0.070 0.000 0.717 135 K HN 0.369 nan 8.250 nan 0.000 0.442 136 K N 0.481 120.905 120.400 0.041 0.000 2.057 136 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 136 K C 2.209 178.838 176.600 0.048 0.000 1.050 136 K CA 1.078 57.395 56.287 0.049 0.000 0.935 136 K CB 0.058 32.570 32.500 0.021 0.000 0.715 136 K HN 0.073 nan 8.250 nan 0.000 0.439 137 Q N 0.908 120.723 119.800 0.024 0.000 2.084 137 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 137 Q C 2.243 178.262 176.000 0.033 0.000 0.978 137 Q CA 1.217 57.028 55.803 0.013 0.000 0.844 137 Q CB -0.480 28.254 28.738 -0.007 0.000 0.898 137 Q HN 0.329 nan 8.270 nan 0.000 0.426 138 L N 0.282 121.551 121.223 0.076 0.000 2.012 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 138 L C 2.401 179.410 176.870 0.231 0.000 1.073 138 L CA 1.270 56.205 54.840 0.159 0.000 0.748 138 L CB -0.703 41.449 42.059 0.155 0.000 0.891 138 L HN 0.160 nan 8.230 nan 0.000 0.431 139 A N -0.918 122.056 122.820 0.257 0.000 1.978 139 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 139 A C 2.113 179.734 177.584 0.063 0.000 1.170 139 A CA 1.302 53.432 52.037 0.154 0.000 0.636 139 A CB -0.338 18.710 19.000 0.081 0.000 0.810 139 A HN 0.428 nan 8.150 nan 0.000 0.448 140 Q N -0.997 118.823 119.800 0.034 0.000 2.482 140 Q HA 0.159 4.499 4.340 -0.000 0.000 0.209 140 Q C 1.696 177.665 176.000 -0.052 0.000 0.961 140 Q CA 0.996 56.796 55.803 -0.006 0.000 0.945 140 Q CB -0.127 28.608 28.738 -0.006 0.000 1.012 140 Q HN 0.717 nan 8.270 nan 0.000 0.515 141 A N -0.401 122.355 122.820 -0.106 0.000 2.070 141 A HA 0.063 4.383 4.320 -0.000 0.000 0.202 141 A C 0.511 177.825 177.584 -0.451 0.000 1.277 141 A CA 0.043 51.897 52.037 -0.305 0.000 0.872 141 A CB 0.326 19.069 19.000 -0.429 0.000 0.933 141 A HN 0.233 nan 8.150 nan 0.000 0.475 142 H N -0.253 118.865 119.070 0.079 0.000 2.348 142 H HA 0.258 4.814 4.556 -0.000 0.000 0.232 142 H C -2.304 173.059 175.328 0.057 0.000 1.419 142 H CA -1.504 54.592 56.048 0.078 0.000 1.416 142 H CB 0.515 30.347 29.762 0.117 0.000 1.510 142 H HN 0.288 nan 8.280 nan 0.000 0.507 143 P HA -0.102 nan 4.420 nan 0.000 0.222 143 P C 1.043 178.373 177.300 0.051 0.000 1.153 143 P CA 0.929 64.059 63.100 0.050 0.000 0.798 143 P CB 0.520 32.234 31.700 0.025 0.000 0.796 144 D N -0.474 119.970 120.400 0.074 0.000 2.120 144 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 144 D C 0.236 176.577 176.300 0.070 0.000 0.972 144 D CA 0.964 55.002 54.000 0.064 0.000 0.837 144 D CB -1.207 39.632 40.800 0.065 0.000 0.989 144 D HN 0.030 nan 8.370 nan 0.000 0.469 145 S N 0.483 116.246 115.700 0.106 0.000 2.423 145 S HA 0.372 4.841 4.470 -0.000 0.000 0.317 145 S C 1.319 175.974 174.600 0.092 0.000 1.065 145 S CA -0.784 57.462 58.200 0.076 0.000 1.111 145 S CB 0.985 64.207 63.200 0.037 0.000 0.968 145 S HN 0.381 nan 8.310 nan 0.000 0.474 146 I N -0.677 119.938 120.570 0.075 0.000 2.546 146 I HA -0.045 4.125 4.170 -0.000 0.000 0.255 146 I C 1.184 177.387 176.117 0.144 0.000 1.163 146 I CA 1.135 62.503 61.300 0.112 0.000 1.457 146 I CB -0.237 37.806 38.000 0.072 0.000 1.092 146 I HN 0.276 nan 8.210 nan 0.000 0.434 147 D N 2.198 122.640 120.400 0.070 0.000 2.084 147 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 147 D C 2.131 178.417 176.300 -0.023 0.000 0.990 147 D CA 1.590 55.609 54.000 0.031 0.000 0.826 147 D CB -0.230 40.576 40.800 0.010 0.000 0.971 147 D HN 0.454 nan 8.370 nan 0.000 0.453 148 K N -0.539 119.792 120.400 -0.115 0.000 2.097 148 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 148 K C 1.185 177.624 176.600 -0.270 0.000 1.049 148 K CA 0.254 56.338 56.287 -0.338 0.000 0.933 148 K CB -0.195 31.836 32.500 -0.781 0.000 0.717 148 K HN 0.191 nan 8.250 nan 0.000 0.442 154 D N 1.901 122.318 120.400 0.029 0.000 2.097 154 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 154 D C 1.896 178.203 176.300 0.012 0.000 0.989 154 D CA 1.790 55.794 54.000 0.006 0.000 0.827 154 D CB 0.148 40.935 40.800 -0.023 0.000 0.966 154 D HN 0.292 nan 8.370 nan 0.000 0.456 155 A N -0.497 122.345 122.820 0.037 0.000 1.933 155 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 155 A C 2.159 179.773 177.584 0.051 0.000 1.175 155 A CA 1.210 53.265 52.037 0.030 0.000 0.628 155 A CB -1.166 17.858 19.000 0.041 0.000 0.814 155 A HN 0.445 nan 8.150 nan 0.000 0.444 156 F N 0.638 120.575 119.950 -0.022 0.000 2.102 156 F HA -0.149 4.377 4.527 -0.000 0.000 0.298 156 F C 1.951 177.722 175.800 -0.049 0.000 1.105 156 F CA 1.782 59.771 58.000 -0.018 0.000 1.239 156 F CB -0.260 38.748 39.000 0.014 0.000 0.991 156 F HN 0.176 nan 8.300 nan 0.000 0.474 157 I N 0.463 121.042 120.570 0.014 0.000 2.163 157 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 157 I C 2.388 178.373 176.117 -0.219 0.000 1.085 157 I CA 1.292 62.503 61.300 -0.148 0.000 1.347 157 I CB -0.514 37.400 38.000 -0.143 0.000 1.044 157 I HN 0.066 nan 8.210 nan 0.000 0.408 158 K N 0.843 121.141 120.400 -0.169 0.000 2.063 158 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 158 K C 2.058 178.555 176.600 -0.171 0.000 1.048 158 K CA 1.309 57.498 56.287 -0.164 0.000 0.928 158 K CB -0.392 32.037 32.500 -0.119 0.000 0.713 158 K HN 0.344 nan 8.250 nan 0.000 0.442 159 K N 0.852 121.137 120.400 -0.192 0.000 2.026 159 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 159 K C 2.045 178.497 176.600 -0.247 0.000 1.048 159 K CA 1.069 57.234 56.287 -0.202 0.000 0.929 159 K CB 0.029 32.403 32.500 -0.209 0.000 0.713 159 K HN -0.076 nan 8.250 nan 0.000 0.439 160 I N 1.960 122.324 120.570 -0.344 0.000 2.315 160 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 160 I C 2.038 178.080 176.117 -0.125 0.000 1.117 160 I CA 1.440 62.588 61.300 -0.254 0.000 1.404 160 I CB -1.145 36.649 38.000 -0.344 0.000 1.071 160 I HN 0.307 nan 8.210 nan 0.000 0.419 161 E N 0.679 120.849 120.200 -0.051 0.000 2.118 161 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 161 E C 2.182 178.681 176.600 -0.169 0.000 0.992 161 E CA 1.312 57.680 56.400 -0.053 0.000 0.804 161 E CB -0.053 29.546 29.700 -0.170 0.000 0.741 161 E HN 0.413 nan 8.360 nan 0.000 0.458 162 K N 1.176 121.466 120.400 -0.182 0.000 2.025 162 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 162 K C 1.882 178.342 176.600 -0.233 0.000 1.049 162 K CA 1.385 57.569 56.287 -0.173 0.000 0.933 162 K CB 0.102 32.521 32.500 -0.136 0.000 0.714 162 K HN 0.033 nan 8.250 nan 0.000 0.438 163 E N 0.077 120.088 120.200 -0.316 0.000 2.085 163 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 163 E C 1.971 178.084 176.600 -0.811 0.000 0.994 163 E CA 1.170 57.285 56.400 -0.474 0.000 0.801 163 E CB -0.148 29.267 29.700 -0.476 0.000 0.743 163 E HN 0.460 nan 8.360 nan 0.000 0.453 164 A N 1.070 123.353 122.820 -0.895 0.000 1.898 164 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 164 A C 2.139 179.499 177.584 -0.373 0.000 1.181 164 A CA 0.942 52.499 52.037 -0.801 0.000 0.620 164 A CB -0.424 18.366 19.000 -0.350 0.000 0.819 164 A HN 0.196 nan 8.150 nan 0.000 0.442 165 L N -0.192 120.859 121.223 -0.286 0.000 2.093 165 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 165 L C 2.178 178.954 176.870 -0.156 0.000 1.085 165 L CA 1.961 56.660 54.840 -0.235 0.000 0.755 165 L CB -0.517 41.446 42.059 -0.159 0.000 0.904 165 L HN 0.332 nan 8.230 nan 0.000 0.435 166 K N -0.547 119.798 120.400 -0.092 0.000 2.032 166 K HA -0.247 4.072 4.320 -0.000 0.000 0.209 166 K C 2.155 178.760 176.600 0.009 0.000 1.048 166 K CA 1.693 57.998 56.287 0.030 0.000 0.927 166 K CB -0.193 32.294 32.500 -0.022 0.000 0.712 166 K HN 0.039 nan 8.250 nan 0.000 0.441 167 K N 0.607 120.946 120.400 -0.103 0.000 2.148 167 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 167 K C 1.856 178.416 176.600 -0.067 0.000 1.050 167 K CA 1.105 57.366 56.287 -0.042 0.000 0.942 167 K CB -0.480 32.023 32.500 0.004 0.000 0.724 167 K HN 0.154 nan 8.250 nan 0.000 0.446 168 Y N -0.717 119.388 120.300 -0.325 0.000 2.193 168 Y HA -0.242 4.308 4.550 -0.001 0.000 0.285 168 Y C 1.152 176.783 175.900 -0.449 0.000 1.166 168 Y CA 2.189 59.993 58.100 -0.492 0.000 1.181 168 Y CB -0.224 37.736 38.460 -0.834 0.000 0.976 168 Y HN 0.192 nan 8.280 nan 0.000 0.520 169 W N 0.777 122.106 121.300 0.048 0.000 3.003 169 W HA 0.111 4.770 4.660 -0.001 0.000 0.257 169 W C 1.112 177.600 176.519 -0.051 0.000 1.308 169 W CA -0.218 57.124 57.345 -0.005 0.000 1.529 169 W CB -0.051 29.439 29.460 0.049 0.000 1.115 169 W HN -0.088 nan 8.180 nan 0.000 0.659 170 E N 0.000 120.270 120.200 0.116 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 170 E CA 0.000 56.445 56.400 0.075 0.000 0.976 170 E CB 0.000 29.730 29.700 0.050 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440