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 1rab_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.990 176.300 -0.517 0.000 1.140 1 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 T N 1.557 115.905 114.554 -0.343 0.000 2.674 2 T HA 0.323 4.672 4.350 -0.000 0.000 0.260 2 T C -1.569 172.934 174.700 -0.328 0.000 2.030 2 T CA -0.357 61.477 62.100 -0.444 0.000 0.930 2 T CB 0.336 68.922 68.868 -0.470 0.000 2.225 2 T HN 0.853 nan 8.240 nan 0.000 0.386 3 H N 1.107 120.134 119.070 -0.073 0.000 2.707 3 H HA 0.481 5.037 4.556 -0.000 0.000 0.359 3 H C 0.137 175.447 175.328 -0.031 0.000 1.113 3 H CA -0.051 55.972 56.048 -0.043 0.000 1.422 3 H CB 0.497 30.239 29.762 -0.034 0.000 1.443 3 H HN 0.433 nan 8.280 nan 0.000 0.591 4 D N -0.338 120.113 120.400 0.085 0.000 3.016 4 D HA 0.176 4.816 4.640 -0.000 0.000 0.237 4 D C -0.042 176.289 176.300 0.051 0.000 1.275 4 D CA 0.739 54.770 54.000 0.051 0.000 1.231 4 D CB 0.370 41.187 40.800 0.029 0.000 0.924 4 D HN 0.855 nan 8.370 nan 0.000 0.200 5 N N -1.625 117.094 118.700 0.031 0.000 7.028 5 N HA -0.168 4.572 4.740 -0.000 0.000 0.428 5 N C -0.864 174.653 175.510 0.012 0.000 0.948 5 N CA 0.707 53.767 53.050 0.018 0.000 1.208 5 N CB -0.447 38.047 38.487 0.011 0.000 0.836 5 N HN 0.305 nan 8.380 nan 0.000 0.210 6 K N -0.964 119.439 120.400 0.006 0.000 2.544 6 K HA 0.310 4.630 4.320 -0.000 0.000 0.213 6 K C 1.623 178.223 176.600 -0.001 0.000 1.392 6 K CA 0.522 56.811 56.287 0.003 0.000 0.980 6 K CB 0.114 32.615 32.500 0.002 0.000 1.177 6 K HN 0.484 nan 8.250 nan 0.000 0.570 7 L N -0.616 120.606 121.223 -0.002 0.000 2.261 7 L HA 0.038 4.378 4.340 -0.000 0.000 0.216 7 L C 0.894 177.761 176.870 -0.005 0.000 1.114 7 L CA 1.494 56.332 54.840 -0.004 0.000 0.777 7 L CB -0.921 41.136 42.059 -0.003 0.000 0.910 7 L HN 0.289 nan 8.230 nan 0.000 0.440 8 Q N 0.150 119.949 119.800 -0.001 0.000 4.091 8 Q HA 0.499 4.839 4.340 -0.000 0.000 0.152 8 Q C -0.477 175.529 176.000 0.009 0.000 0.856 8 Q CA -0.144 55.659 55.803 0.000 0.000 0.802 8 Q CB -0.720 nan 28.738 nan 0.000 1.506 8 Q HN 0.144 nan 8.270 nan 0.000 0.468 9 V N 0.586 120.505 119.914 0.009 0.000 3.209 9 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 9 V C 0.717 176.827 176.094 0.027 0.000 1.127 9 V CA 0.734 63.044 62.300 0.017 0.000 1.235 9 V CB 1.460 33.290 31.823 0.013 0.000 0.987 9 V HN 0.906 nan 8.190 nan 0.000 0.499 10 E N 1.052 121.273 120.200 0.036 0.000 2.410 10 E HA 0.634 4.984 4.350 -0.000 0.000 0.269 10 E C -0.319 176.310 176.600 0.048 0.000 0.937 10 E CA -0.575 55.853 56.400 0.047 0.000 0.793 10 E CB 1.833 31.571 29.700 0.063 0.000 1.314 10 E HN 1.221 nan 8.360 nan 0.000 0.447 11 A N 2.436 125.297 122.820 0.067 0.000 1.690 11 A HA -0.167 4.153 4.320 -0.000 0.000 0.343 11 A C 0.216 177.913 177.584 0.188 0.000 0.798 11 A CA 1.307 53.420 52.037 0.127 0.000 1.556 11 A CB -1.721 17.328 19.000 0.080 0.000 0.630 11 A HN 0.513 nan 8.150 nan 0.000 0.184 12 I N -0.477 120.193 120.570 0.168 0.000 2.677 12 I HA 0.760 4.930 4.170 -0.000 0.000 0.305 12 I C 0.246 176.440 176.117 0.128 0.000 0.988 12 I CA -1.163 60.213 61.300 0.128 0.000 1.260 12 I CB 1.315 39.333 38.000 0.030 0.000 1.410 12 I HN 0.421 nan 8.210 nan 0.000 0.523 13 K N 4.990 125.400 120.400 0.016 0.000 2.292 13 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 13 K C -0.435 176.067 176.600 -0.164 0.000 1.062 13 K CA -0.455 55.673 56.287 -0.266 0.000 0.916 13 K CB 0.309 32.724 32.500 -0.142 0.000 1.166 13 K HN 0.757 nan 8.250 nan 0.000 0.458 14 R N 2.387 122.786 120.500 -0.170 0.000 1.299 14 R HA -0.172 4.168 4.340 -0.000 0.000 0.403 14 R C -0.500 175.722 176.300 -0.131 0.000 1.341 14 R CA 1.337 57.413 56.100 -0.039 0.000 1.321 14 R CB -1.210 29.108 30.300 0.029 0.000 3.692 14 R HN 1.053 nan 8.270 nan 0.000 0.479 15 G N 1.808 110.453 108.800 -0.258 0.000 2.350 15 G HA2 0.197 4.157 3.960 -0.000 0.000 0.276 15 G HA3 0.197 4.157 3.960 -0.000 0.000 0.276 15 G C -1.353 173.281 174.900 -0.443 0.000 1.313 15 G CA -0.220 44.512 45.100 -0.614 0.000 0.903 15 G HN 0.695 nan 8.290 nan 0.000 0.490 16 T N -0.123 114.234 114.554 -0.329 0.000 2.856 16 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 16 T C -0.701 173.951 174.700 -0.079 0.000 1.008 16 T CA -0.400 61.608 62.100 -0.154 0.000 0.997 16 T CB 1.930 70.708 68.868 -0.151 0.000 0.992 16 T HN 0.851 nan 8.240 nan 0.000 0.454 17 V N 3.848 123.746 119.914 -0.027 0.000 2.443 17 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 17 V C -0.772 175.320 176.094 -0.004 0.000 1.021 17 V CA -0.805 61.487 62.300 -0.013 0.000 0.848 17 V CB 1.328 33.156 31.823 0.008 0.000 0.998 17 V HN 0.750 nan 8.190 nan 0.000 0.424 18 I N 4.436 124.998 120.570 -0.012 0.000 2.287 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 18 I C 0.061 176.180 176.117 0.004 0.000 1.069 18 I CA 0.239 61.536 61.300 -0.005 0.000 1.237 18 I CB 0.796 38.784 38.000 -0.021 0.000 1.418 18 I HN 0.594 nan 8.210 nan 0.000 0.481 19 D N 3.392 123.805 120.400 0.022 0.000 2.326 19 D HA 0.406 5.046 4.640 -0.000 0.000 0.251 19 D C 0.024 176.358 176.300 0.056 0.000 1.023 19 D CA -0.282 53.723 54.000 0.009 0.000 0.966 19 D CB 0.614 41.428 40.800 0.022 0.000 1.156 19 D HN 0.511 nan 8.370 nan 0.000 0.494 20 H N 0.030 119.111 119.070 0.020 0.000 2.880 20 H HA -0.122 4.434 4.556 -0.000 0.000 0.304 20 H C -0.491 174.854 175.328 0.028 0.000 1.259 20 H CA 0.022 56.084 56.048 0.023 0.000 1.153 20 H CB -0.927 28.847 29.762 0.021 0.000 1.395 20 H HN 0.206 nan 8.280 nan 0.000 0.420 21 I N 0.078 120.669 120.570 0.035 0.000 2.529 21 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 21 I C -0.793 175.370 176.117 0.077 0.000 1.082 21 I CA -2.337 59.001 61.300 0.063 0.000 1.406 21 I CB 0.242 38.267 38.000 0.041 0.000 1.405 21 I HN 0.060 nan 8.210 nan 0.000 0.548 22 P HA -0.138 nan 4.420 nan 0.000 0.203 22 P C -0.555 176.790 177.300 0.074 0.000 1.002 22 P CA 2.048 65.209 63.100 0.101 0.000 0.964 22 P CB 0.297 32.057 31.700 0.101 0.000 0.727 23 A N -3.414 119.448 122.820 0.069 0.000 2.581 23 A HA 0.307 4.627 4.320 -0.000 0.000 0.309 23 A C -0.483 177.139 177.584 0.063 0.000 1.022 23 A CA -0.334 51.734 52.037 0.053 0.000 0.833 23 A CB 0.156 19.182 19.000 0.044 0.000 1.208 23 A HN 0.246 nan 8.150 nan 0.000 0.388 24 Q N 0.206 120.044 119.800 0.062 0.000 2.284 24 Q HA -0.239 4.101 4.340 -0.000 0.000 0.205 24 Q C 1.031 177.097 176.000 0.111 0.000 0.682 24 Q CA 1.874 57.724 55.803 0.078 0.000 1.401 24 Q CB -1.543 27.230 28.738 0.060 0.000 1.643 24 Q HN 0.904 nan 8.270 nan 0.000 0.717 25 I N -0.746 119.888 120.570 0.107 0.000 2.876 25 I HA -0.035 4.135 4.170 -0.000 0.000 0.264 25 I C 2.422 178.594 176.117 0.092 0.000 1.204 25 I CA 1.442 62.811 61.300 0.115 0.000 1.485 25 I CB -1.270 36.808 38.000 0.130 0.000 1.103 25 I HN 0.257 nan 8.210 nan 0.000 0.446 26 G N 1.214 110.070 108.800 0.093 0.000 2.511 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 26 G C 1.674 176.626 174.900 0.086 0.000 1.218 26 G CA 0.657 45.804 45.100 0.078 0.000 0.788 26 G HN 0.311 nan 8.290 nan 0.000 0.560 27 F N 1.655 121.606 119.950 0.002 0.000 2.161 27 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 27 F C 2.710 178.501 175.800 -0.015 0.000 1.089 27 F CA 1.858 59.855 58.000 -0.005 0.000 1.282 27 F CB -0.078 38.919 39.000 -0.005 0.000 1.010 27 F HN 0.052 nan 8.300 nan 0.000 0.485 28 K N 0.218 120.623 120.400 0.008 0.000 2.009 28 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 28 K C 2.085 178.568 176.600 -0.195 0.000 1.049 28 K CA 2.004 58.221 56.287 -0.117 0.000 0.929 28 K CB -0.528 31.940 32.500 -0.053 0.000 0.714 28 K HN 0.339 nan 8.250 nan 0.000 0.440 29 L N 0.737 121.911 121.223 -0.082 0.000 2.131 29 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 29 L C 2.233 179.116 176.870 0.022 0.000 1.092 29 L CA 0.503 55.377 54.840 0.057 0.000 0.759 29 L CB -0.402 41.673 42.059 0.028 0.000 0.903 29 L HN 0.167 nan 8.230 nan 0.000 0.435 30 L N -0.595 120.549 121.223 -0.132 0.000 2.027 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 30 L C 2.713 179.433 176.870 -0.251 0.000 1.074 30 L CA 1.605 56.337 54.840 -0.179 0.000 0.745 30 L CB -1.345 40.563 42.059 -0.251 0.000 0.898 30 L HN 0.181 nan 8.230 nan 0.000 0.433 31 S N -0.187 115.250 115.700 -0.439 0.000 2.343 31 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 31 S C 1.919 176.353 174.600 -0.277 0.000 1.033 31 S CA 0.878 58.839 58.200 -0.397 0.000 1.014 31 S CB -0.452 62.470 63.200 -0.464 0.000 0.915 31 S HN 0.193 nan 8.310 nan 0.000 0.435 32 L N 0.282 121.299 121.223 -0.344 0.000 2.083 32 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 32 L C 1.243 177.763 176.870 -0.582 0.000 1.083 32 L CA 1.635 56.151 54.840 -0.540 0.000 0.752 32 L CB -0.839 40.694 42.059 -0.876 0.000 0.899 32 L HN 0.267 nan 8.230 nan 0.000 0.433 33 F N -0.919 118.942 119.950 -0.149 0.000 2.647 33 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 33 F C 0.984 176.734 175.800 -0.083 0.000 1.106 33 F CA -0.728 57.212 58.000 -0.098 0.000 1.313 33 F CB -0.507 38.434 39.000 -0.097 0.000 1.007 33 F HN -0.167 nan 8.300 nan 0.000 0.536 34 K N 1.481 121.895 120.400 0.023 0.000 3.772 34 K HA -0.220 4.100 4.320 -0.000 0.000 0.274 34 K C 0.860 177.461 176.600 0.002 0.000 0.815 34 K CA -0.016 56.262 56.287 -0.016 0.000 0.642 34 K CB -1.092 31.392 32.500 -0.027 0.000 1.709 34 K HN 0.485 nan 8.250 nan 0.000 0.438 35 L N -0.164 121.060 121.223 0.002 0.000 2.551 35 L HA -0.097 4.243 4.340 -0.000 0.000 0.228 35 L C 2.183 179.040 176.870 -0.022 0.000 1.153 35 L CA 1.391 56.226 54.840 -0.008 0.000 0.851 35 L CB -0.454 41.597 42.059 -0.014 0.000 0.959 35 L HN 0.496 nan 8.230 nan 0.000 0.451 36 T N -4.730 109.807 114.554 -0.027 0.000 3.057 36 T HA -0.049 4.301 4.350 -0.000 0.000 0.254 36 T C 1.134 175.824 174.700 -0.017 0.000 1.094 36 T CA -0.029 62.056 62.100 -0.025 0.000 1.088 36 T CB -0.009 68.838 68.868 -0.034 0.000 0.934 36 T HN 0.044 nan 8.240 nan 0.000 0.497 37 E N 2.148 122.339 120.200 -0.016 0.000 2.773 37 E HA 0.191 4.541 4.350 -0.000 0.000 0.302 37 E C -0.746 175.848 176.600 -0.009 0.000 1.574 37 E CA -0.024 56.370 56.400 -0.011 0.000 1.775 37 E CB -0.568 29.127 29.700 -0.009 0.000 1.413 37 E HN 0.439 nan 8.360 nan 0.000 0.471 38 T N -0.784 113.763 114.554 -0.012 0.000 2.903 38 T HA 0.184 4.534 4.350 -0.000 0.000 0.299 38 T C 0.096 174.789 174.700 -0.012 0.000 1.093 38 T CA -0.831 61.261 62.100 -0.014 0.000 1.002 38 T CB 1.525 70.380 68.868 -0.022 0.000 1.127 38 T HN -0.036 nan 8.240 nan 0.000 0.488 39 D N 0.710 121.104 120.400 -0.011 0.000 2.349 39 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 39 D C 0.532 176.825 176.300 -0.013 0.000 1.016 39 D CA 0.467 54.461 54.000 -0.009 0.000 0.870 39 D CB 0.499 41.295 40.800 -0.006 0.000 0.917 39 D HN 0.307 nan 8.370 nan 0.000 0.524 40 Q N 0.577 120.365 119.800 -0.021 0.000 2.417 40 Q HA 0.117 4.457 4.340 -0.000 0.000 0.241 40 Q C 0.509 176.494 176.000 -0.024 0.000 1.008 40 Q CA -0.055 55.732 55.803 -0.027 0.000 0.901 40 Q CB 0.883 29.595 28.738 -0.044 0.000 1.259 40 Q HN 0.089 nan 8.270 nan 0.000 0.489 41 R N 1.842 122.328 120.500 -0.023 0.000 2.316 41 R HA 0.280 4.620 4.340 -0.000 0.000 0.314 41 R C -0.628 175.658 176.300 -0.023 0.000 1.069 41 R CA -0.031 56.059 56.100 -0.017 0.000 0.959 41 R CB -0.064 30.230 30.300 -0.011 0.000 0.987 41 R HN 0.511 nan 8.270 nan 0.000 0.446 42 I N 3.211 123.770 120.570 -0.018 0.000 2.460 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.298 42 I C -0.178 175.934 176.117 -0.008 0.000 0.989 42 I CA -0.650 60.639 61.300 -0.020 0.000 1.173 42 I CB 2.367 40.356 38.000 -0.018 0.000 1.338 42 I HN 0.567 nan 8.210 nan 0.000 0.456 43 T N 6.146 120.696 114.554 -0.007 0.000 2.841 43 T HA 0.708 5.057 4.350 -0.000 0.000 0.283 43 T C -0.379 174.322 174.700 0.002 0.000 1.000 43 T CA -0.465 61.636 62.100 0.001 0.000 0.977 43 T CB 1.518 70.387 68.868 0.003 0.000 0.979 43 T HN 0.264 nan 8.240 nan 0.000 0.446 44 I N 1.317 121.893 120.570 0.010 0.000 2.582 44 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 44 I C 0.284 176.409 176.117 0.014 0.000 1.066 44 I CA -1.057 60.252 61.300 0.015 0.000 1.053 44 I CB 2.379 40.398 38.000 0.032 0.000 1.241 44 I HN 0.791 nan 8.210 nan 0.000 0.421 45 G N 5.939 114.744 108.800 0.009 0.000 2.487 45 G HA2 0.693 4.653 3.960 -0.000 0.000 0.314 45 G HA3 0.693 4.653 3.960 -0.000 0.000 0.314 45 G C -1.313 173.591 174.900 0.006 0.000 1.267 45 G CA -0.284 44.818 45.100 0.004 0.000 0.937 45 G HN 0.230 nan 8.290 nan 0.000 0.481 46 L N 1.993 123.222 121.223 0.010 0.000 2.334 46 L HA 0.493 4.833 4.340 -0.000 0.000 0.276 46 L C 0.203 177.074 176.870 0.002 0.000 1.014 46 L CA -0.918 53.930 54.840 0.014 0.000 0.815 46 L CB 1.436 43.508 42.059 0.022 0.000 1.268 46 L HN 0.602 nan 8.230 nan 0.000 0.428 47 N N 3.065 121.767 118.700 0.002 0.000 2.586 47 N HA -0.203 4.537 4.740 -0.000 0.000 0.282 47 N C -1.121 174.384 175.510 -0.008 0.000 1.171 47 N CA 0.721 53.770 53.050 -0.002 0.000 0.733 47 N CB -0.703 37.783 38.487 -0.002 0.000 0.910 47 N HN 0.442 nan 8.380 nan 0.000 0.548 48 L N 1.543 122.755 121.223 -0.017 0.000 2.334 48 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 48 L C -1.697 175.161 176.870 -0.019 0.000 1.018 48 L CA -1.911 52.916 54.840 -0.021 0.000 0.811 48 L CB 1.723 43.762 42.059 -0.034 0.000 1.271 48 L HN 0.049 nan 8.230 nan 0.000 0.443 49 P HA 0.068 nan 4.420 nan 0.000 0.267 49 P C -0.792 176.506 177.300 -0.003 0.000 1.205 49 P CA 0.166 63.264 63.100 -0.003 0.000 0.765 49 P CB 1.612 33.312 31.700 0.000 0.000 0.828 50 S N 1.260 116.970 115.700 0.017 0.000 2.588 50 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 50 S C -0.619 174.027 174.600 0.078 0.000 1.157 50 S CA -0.590 57.636 58.200 0.044 0.000 0.824 50 S CB 1.170 64.388 63.200 0.030 0.000 1.126 50 S HN 0.509 nan 8.310 nan 0.000 0.464 51 G N 1.478 110.341 108.800 0.105 0.000 2.365 51 G HA2 0.508 4.468 3.960 -0.000 0.000 0.293 51 G HA3 0.508 4.468 3.960 -0.000 0.000 0.293 51 G C -0.868 174.095 174.900 0.105 0.000 1.128 51 G CA 0.116 45.267 45.100 0.085 0.000 0.971 51 G HN 0.764 nan 8.290 nan 0.000 0.422 52 E N 1.062 121.306 120.200 0.073 0.000 3.117 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.156 52 E C 0.470 177.115 176.600 0.074 0.000 1.699 52 E CA 1.013 57.442 56.400 0.049 0.000 0.728 52 E CB -1.381 28.320 29.700 0.002 0.000 1.091 52 E HN 0.837 nan 8.360 nan 0.000 0.369 53 M N -1.756 117.902 119.600 0.096 0.000 2.779 53 M HA -0.070 4.410 4.480 -0.000 0.000 0.274 53 M C 1.259 177.611 176.300 0.086 0.000 0.653 53 M CA 1.197 56.563 55.300 0.112 0.000 0.992 53 M CB -0.691 32.036 32.600 0.213 0.000 3.072 53 M HN 0.834 nan 8.290 nan 0.000 0.584 54 G N 1.705 110.556 108.800 0.086 0.000 2.900 54 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.223 54 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.223 54 G C 0.148 175.071 174.900 0.038 0.000 1.293 54 G CA 0.709 45.840 45.100 0.052 0.000 0.792 54 G HN 0.502 nan 8.290 nan 0.000 0.527 55 R N 0.928 121.449 120.500 0.035 0.000 2.628 55 R HA 0.649 4.989 4.340 -0.000 0.000 0.288 55 R C -0.444 175.862 176.300 0.010 0.000 0.980 55 R CA -0.257 55.852 56.100 0.015 0.000 0.891 55 R CB 1.235 31.544 30.300 0.016 0.000 1.188 55 R HN 0.705 nan 8.270 nan 0.000 0.450 56 K N 0.893 121.276 120.400 -0.027 0.000 2.533 56 K HA 0.539 4.859 4.320 -0.000 0.000 0.284 56 K C -1.452 175.114 176.600 -0.056 0.000 1.025 56 K CA -1.087 55.165 56.287 -0.057 0.000 0.900 56 K CB 1.539 33.915 32.500 -0.208 0.000 1.519 56 K HN 0.208 nan 8.250 nan 0.000 0.432 57 D N 0.132 120.504 120.400 -0.046 0.000 2.414 57 D HA 0.623 5.263 4.640 -0.000 0.000 0.241 57 D C -0.969 175.306 176.300 -0.043 0.000 1.008 57 D CA -0.528 53.458 54.000 -0.023 0.000 1.001 57 D CB 1.931 42.741 40.800 0.016 0.000 1.277 57 D HN 0.606 nan 8.370 nan 0.000 0.538 58 L N -0.873 120.336 121.223 -0.024 0.000 2.556 58 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 58 L C -1.955 174.909 176.870 -0.010 0.000 0.955 58 L CA -0.593 54.232 54.840 -0.025 0.000 0.850 58 L CB 1.946 43.981 42.059 -0.040 0.000 1.398 58 L HN 0.361 nan 8.230 nan 0.000 0.412 59 I N 3.011 123.574 120.570 -0.012 0.000 2.534 59 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 59 I C -1.005 175.099 176.117 -0.021 0.000 1.077 59 I CA -0.595 60.698 61.300 -0.013 0.000 1.051 59 I CB 2.238 40.228 38.000 -0.016 0.000 1.234 59 I HN 0.577 nan 8.210 nan 0.000 0.425 60 K N 7.443 127.829 120.400 -0.023 0.000 2.450 60 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 60 K C -1.107 175.464 176.600 -0.048 0.000 0.953 60 K CA -0.491 55.776 56.287 -0.033 0.000 0.844 60 K CB 2.276 34.765 32.500 -0.018 0.000 1.103 60 K HN 0.462 nan 8.250 nan 0.000 0.429 61 I N 2.983 123.506 120.570 -0.078 0.000 2.359 61 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 61 I C 0.149 176.181 176.117 -0.143 0.000 1.018 61 I CA -0.599 60.643 61.300 -0.096 0.000 1.173 61 I CB 1.169 39.108 38.000 -0.102 0.000 1.326 61 I HN 0.443 nan 8.210 nan 0.000 0.462 62 E N 5.188 125.318 120.200 -0.117 0.000 2.373 62 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 62 E C 0.297 176.789 176.600 -0.180 0.000 1.073 62 E CA -0.183 56.132 56.400 -0.142 0.000 0.894 62 E CB 0.408 30.058 29.700 -0.083 0.000 1.008 62 E HN 0.596 nan 8.360 nan 0.000 0.420 63 N N -0.303 118.260 118.700 -0.230 0.000 2.857 63 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 63 N C -0.747 174.624 175.510 -0.231 0.000 0.983 63 N CA 0.735 53.669 53.050 -0.193 0.000 0.934 63 N CB -0.660 37.777 38.487 -0.082 0.000 1.115 63 N HN 0.355 nan 8.380 nan 0.000 0.593 64 T N 0.308 114.651 114.554 -0.352 0.000 2.855 64 T HA 0.603 4.953 4.350 -0.000 0.000 0.281 64 T C -0.661 173.717 174.700 -0.537 0.000 1.007 64 T CA -0.254 61.688 62.100 -0.264 0.000 1.009 64 T CB 1.245 70.020 68.868 -0.154 0.000 0.983 64 T HN 0.055 nan 8.240 nan 0.000 0.455 65 F N 3.322 123.261 119.950 -0.018 0.000 2.496 65 F HA 0.462 4.989 4.527 -0.000 0.000 0.341 65 F C -0.491 175.297 175.800 -0.020 0.000 1.134 65 F CA -1.356 56.632 58.000 -0.019 0.000 0.968 65 F CB 1.097 40.085 39.000 -0.019 0.000 1.205 65 F HN 0.321 nan 8.300 nan 0.000 0.436 66 L N 1.088 122.350 121.223 0.066 0.000 2.307 66 L HA 0.918 5.258 4.340 -0.000 0.000 0.282 66 L C -0.100 176.802 176.870 0.054 0.000 1.051 66 L CA -0.386 54.475 54.840 0.036 0.000 0.804 66 L CB 1.378 43.424 42.059 -0.022 0.000 1.197 66 L HN 0.392 nan 8.230 nan 0.000 0.431 67 S N 0.209 115.935 115.700 0.043 0.000 2.643 67 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 67 S C -0.030 174.580 174.600 0.018 0.000 1.166 67 S CA 0.095 58.317 58.200 0.036 0.000 0.815 67 S CB 1.480 64.716 63.200 0.060 0.000 1.139 67 S HN 0.849 nan 8.310 nan 0.000 0.472 68 E N 1.017 121.225 120.200 0.014 0.000 3.989 68 E HA -0.330 4.019 4.350 -0.000 0.000 0.213 68 E C 0.454 177.057 176.600 0.005 0.000 1.243 68 E CA 2.928 59.333 56.400 0.008 0.000 2.156 68 E CB -1.338 28.367 29.700 0.009 0.000 1.852 68 E HN 0.848 nan 8.360 nan 0.000 0.298 69 D N -0.063 120.341 120.400 0.008 0.000 2.333 69 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 69 D C 1.767 178.065 176.300 -0.004 0.000 0.984 69 D CA 0.878 54.883 54.000 0.009 0.000 0.873 69 D CB -0.217 40.595 40.800 0.020 0.000 0.935 69 D HN 0.380 nan 8.370 nan 0.000 0.521 70 Q N 0.438 120.228 119.800 -0.016 0.000 2.096 70 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 70 Q C 2.074 178.007 176.000 -0.112 0.000 0.982 70 Q CA 1.262 57.030 55.803 -0.059 0.000 0.850 70 Q CB -0.033 28.676 28.738 -0.048 0.000 0.901 70 Q HN 0.241 nan 8.270 nan 0.000 0.422 71 V N 1.435 121.309 119.914 -0.067 0.000 2.490 71 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 71 V C 1.397 177.458 176.094 -0.056 0.000 1.061 71 V CA 1.803 64.065 62.300 -0.064 0.000 1.064 71 V CB -0.368 31.441 31.823 -0.024 0.000 0.670 71 V HN 0.368 nan 8.190 nan 0.000 0.461 72 D N -0.839 119.542 120.400 -0.031 0.000 2.249 72 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 72 D C 2.162 178.471 176.300 0.016 0.000 0.962 72 D CA 0.607 54.606 54.000 -0.002 0.000 0.860 72 D CB 0.053 40.862 40.800 0.015 0.000 0.955 72 D HN 0.380 nan 8.370 nan 0.000 0.505 73 Q N 0.531 120.322 119.800 -0.014 0.000 2.226 73 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 73 Q C 2.155 178.178 176.000 0.039 0.000 0.975 73 Q CA 0.616 56.451 55.803 0.053 0.000 0.866 73 Q CB -0.142 28.601 28.738 0.009 0.000 0.915 73 Q HN 0.306 nan 8.270 nan 0.000 0.440 74 L N -0.850 120.294 121.223 -0.131 0.000 2.362 74 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 74 L C 2.161 179.109 176.870 0.131 0.000 1.134 74 L CA 0.629 55.438 54.840 -0.051 0.000 0.807 74 L CB -0.619 41.365 42.059 -0.125 0.000 0.927 74 L HN 0.187 nan 8.230 nan 0.000 0.447 75 A N 0.149 123.025 122.820 0.094 0.000 2.019 75 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 75 A C 2.196 179.819 177.584 0.064 0.000 1.164 75 A CA 1.217 53.296 52.037 0.071 0.000 0.644 75 A CB -0.402 18.621 19.000 0.037 0.000 0.805 75 A HN 0.323 nan 8.150 nan 0.000 0.449 76 L N -2.056 119.206 121.223 0.066 0.000 2.217 76 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 76 L C 1.728 178.477 176.870 -0.202 0.000 1.107 76 L CA 1.707 56.480 54.840 -0.111 0.000 0.783 76 L CB -0.435 41.473 42.059 -0.253 0.000 0.919 76 L HN 0.529 nan 8.230 nan 0.000 0.442 77 Y N -1.938 118.425 120.300 0.105 0.000 2.535 77 Y HA 0.534 5.084 4.550 -0.000 0.000 0.264 77 Y C 1.118 177.065 175.900 0.080 0.000 1.087 77 Y CA 0.134 58.296 58.100 0.103 0.000 1.285 77 Y CB 0.110 38.655 38.460 0.143 0.000 1.200 77 Y HN 0.021 nan 8.280 nan 0.000 0.514 78 A N 0.818 123.774 122.820 0.227 0.000 3.453 78 A HA 0.356 4.676 4.320 -0.000 0.000 0.262 78 A C -2.190 175.450 177.584 0.094 0.000 1.026 78 A CA -0.805 51.318 52.037 0.143 0.000 0.938 78 A CB 0.122 19.195 19.000 0.122 0.000 1.246 78 A HN -0.003 nan 8.150 nan 0.000 0.546 79 P HA -0.090 nan 4.420 nan 0.000 0.222 79 P C 0.162 177.483 177.300 0.036 0.000 1.153 79 P CA 1.024 64.152 63.100 0.047 0.000 0.798 79 P CB 0.355 32.075 31.700 0.034 0.000 0.796 80 Q N 0.135 119.961 119.800 0.043 0.000 2.381 80 Q HA 0.670 5.010 4.340 -0.000 0.000 0.263 80 Q C -0.777 175.266 176.000 0.071 0.000 1.030 80 Q CA -0.484 55.338 55.803 0.031 0.000 0.772 80 Q CB 1.794 30.537 28.738 0.009 0.000 1.232 80 Q HN 0.086 nan 8.270 nan 0.000 0.476 81 A N 1.796 124.658 122.820 0.070 0.000 2.583 81 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 81 A C -1.031 176.595 177.584 0.069 0.000 1.045 81 A CA -0.650 51.447 52.037 0.099 0.000 0.672 81 A CB 1.760 20.805 19.000 0.074 0.000 1.283 81 A HN 0.402 nan 8.150 nan 0.000 0.419 82 T N 0.583 115.182 114.554 0.076 0.000 2.887 82 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 82 T C -0.971 173.754 174.700 0.041 0.000 1.021 82 T CA -0.506 61.627 62.100 0.054 0.000 1.000 82 T CB 1.685 70.593 68.868 0.067 0.000 1.034 82 T HN 0.917 nan 8.240 nan 0.000 0.467 83 V N 3.924 123.857 119.914 0.032 0.000 2.325 83 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 83 V C -0.307 175.812 176.094 0.042 0.000 1.016 83 V CA -1.035 61.281 62.300 0.027 0.000 0.818 83 V CB 0.931 32.763 31.823 0.014 0.000 1.019 83 V HN 0.779 nan 8.190 nan 0.000 0.434 84 N N 4.376 123.102 118.700 0.044 0.000 2.472 84 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 84 N C -0.242 175.317 175.510 0.082 0.000 1.081 84 N CA -0.417 52.668 53.050 0.058 0.000 0.973 84 N CB 2.149 40.667 38.487 0.052 0.000 1.105 84 N HN 0.595 nan 8.380 nan 0.000 0.470 85 R N 2.537 123.110 120.500 0.121 0.000 2.387 85 R HA 0.484 4.824 4.340 -0.000 0.000 0.314 85 R C -1.296 175.130 176.300 0.210 0.000 0.958 85 R CA -0.514 55.730 56.100 0.240 0.000 0.846 85 R CB 0.598 31.038 30.300 0.233 0.000 1.147 85 R HN 0.408 nan 8.270 nan 0.000 0.447 86 I N 3.181 123.923 120.570 0.287 0.000 2.436 86 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 86 I C -1.044 175.205 176.117 0.220 0.000 1.010 86 I CA -0.357 61.047 61.300 0.172 0.000 1.098 86 I CB 2.113 40.163 38.000 0.082 0.000 1.266 86 I HN 0.619 nan 8.210 nan 0.000 0.434 87 D N 4.339 124.795 120.400 0.094 0.000 2.757 87 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 87 D C -0.326 175.948 176.300 -0.045 0.000 1.168 87 D CA -0.281 53.745 54.000 0.042 0.000 0.870 87 D CB 1.012 41.808 40.800 -0.006 0.000 1.411 87 D HN 0.477 nan 8.370 nan 0.000 0.525 88 N N 3.582 122.196 118.700 -0.144 0.000 2.642 88 N HA -0.310 4.429 4.740 -0.000 0.000 0.269 88 N C -0.609 174.765 175.510 -0.226 0.000 1.073 88 N CA 0.600 53.496 53.050 -0.255 0.000 0.748 88 N CB -0.928 37.500 38.487 -0.100 0.000 0.894 88 N HN 0.566 nan 8.380 nan 0.000 0.548 89 Y N -2.759 117.559 120.300 0.031 0.000 4.604 89 Y HA -0.318 4.232 4.550 -0.000 0.000 0.217 89 Y C 0.266 176.183 175.900 0.028 0.000 1.048 89 Y CA 1.413 59.527 58.100 0.024 0.000 1.873 89 Y CB -1.554 36.912 38.460 0.010 0.000 1.614 89 Y HN 0.474 nan 8.280 nan 0.000 0.610 90 E N -0.622 119.628 120.200 0.084 0.000 2.234 90 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 90 E C -0.424 176.211 176.600 0.059 0.000 0.877 90 E CA -0.955 55.489 56.400 0.074 0.000 0.758 90 E CB 2.288 32.021 29.700 0.055 0.000 1.170 90 E HN -0.123 nan 8.360 nan 0.000 0.415 91 V N 3.592 123.543 119.914 0.062 0.000 2.356 91 V HA -0.052 4.068 4.120 -0.000 0.000 0.244 91 V C 1.249 177.369 176.094 0.043 0.000 1.120 91 V CA 0.417 62.753 62.300 0.059 0.000 1.181 91 V CB 0.221 32.077 31.823 0.055 0.000 1.244 91 V HN 0.466 nan 8.190 nan 0.000 0.487 92 V N 4.736 124.673 119.914 0.038 0.000 3.602 92 V HA 0.495 4.615 4.120 -0.000 0.000 0.289 92 V C 0.946 177.043 176.094 0.006 0.000 1.265 92 V CA 1.091 63.397 62.300 0.010 0.000 1.202 92 V CB -0.334 31.479 31.823 -0.015 0.000 1.012 92 V HN 0.885 nan 8.190 nan 0.000 0.431 93 G N 0.537 109.353 108.800 0.026 0.000 2.476 93 G HA2 0.340 4.299 3.960 -0.000 0.000 0.309 93 G HA3 0.340 4.299 3.960 -0.000 0.000 0.309 93 G C -1.381 173.542 174.900 0.037 0.000 1.575 93 G CA -0.826 44.288 45.100 0.023 0.000 0.913 93 G HN 0.155 nan 8.290 nan 0.000 0.623 94 K N 1.651 122.068 120.400 0.029 0.000 2.413 94 K HA 0.684 5.004 4.320 -0.000 0.000 0.257 94 K C -0.478 176.137 176.600 0.025 0.000 0.946 94 K CA -0.633 55.673 56.287 0.031 0.000 0.823 94 K CB 2.132 34.649 32.500 0.029 0.000 1.109 94 K HN 0.412 nan 8.250 nan 0.000 0.427 95 S N 1.876 117.592 115.700 0.026 0.000 2.704 95 S HA 0.564 5.034 4.470 -0.000 0.000 0.305 95 S C -0.515 174.096 174.600 0.018 0.000 1.107 95 S CA -0.980 57.231 58.200 0.019 0.000 0.993 95 S CB 1.405 64.615 63.200 0.017 0.000 1.110 95 S HN 0.408 nan 8.310 nan 0.000 0.534 96 R N 0.504 121.012 120.500 0.013 0.000 2.744 96 R HA 0.517 4.857 4.340 -0.000 0.000 0.279 96 R C -3.051 173.254 176.300 0.009 0.000 0.977 96 R CA -2.100 54.008 56.100 0.013 0.000 0.906 96 R CB 1.084 31.390 30.300 0.010 0.000 1.197 96 R HN 0.371 nan 8.270 nan 0.000 0.463 97 P HA 0.205 nan 4.420 nan 0.000 0.277 97 P C -0.735 176.570 177.300 0.008 0.000 1.240 97 P CA -0.200 62.904 63.100 0.007 0.000 0.798 97 P CB 0.964 32.669 31.700 0.010 0.000 0.979 98 S N 1.159 116.863 115.700 0.007 0.000 2.570 98 S HA 0.454 4.924 4.470 -0.000 0.000 0.286 98 S C -0.931 173.674 174.600 0.008 0.000 1.099 98 S CA -0.687 57.516 58.200 0.005 0.000 0.913 98 S CB 0.368 63.570 63.200 0.004 0.000 1.085 98 S HN 0.204 nan 8.310 nan 0.000 0.480 99 L N 5.163 126.388 121.223 0.003 0.000 2.513 99 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 99 L C -1.570 175.309 176.870 0.015 0.000 1.187 99 L CA -0.867 53.976 54.840 0.005 0.000 0.895 99 L CB -0.008 42.044 42.059 -0.011 0.000 1.147 99 L HN 0.603 nan 8.230 nan 0.000 0.483 100 P HA 0.158 nan 4.420 nan 0.000 0.276 100 P C 0.125 177.447 177.300 0.037 0.000 1.261 100 P CA -0.469 62.653 63.100 0.037 0.000 0.800 100 P CB 0.750 32.483 31.700 0.055 0.000 1.066 101 E N 0.267 120.489 120.200 0.035 0.000 2.385 101 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 101 E C 0.453 177.083 176.600 0.050 0.000 1.013 101 E CA 0.183 56.604 56.400 0.034 0.000 0.866 101 E CB 0.413 30.126 29.700 0.021 0.000 0.832 101 E HN 0.307 nan 8.360 nan 0.000 0.500 102 R N 0.624 121.163 120.500 0.065 0.000 2.621 102 R HA 0.502 4.842 4.340 -0.000 0.000 0.284 102 R C -1.378 174.993 176.300 0.119 0.000 0.998 102 R CA -0.558 55.593 56.100 0.084 0.000 0.895 102 R CB 1.867 32.202 30.300 0.058 0.000 1.195 102 R HN 0.052 nan 8.270 nan 0.000 0.450 103 I N 3.303 123.975 120.570 0.170 0.000 2.390 103 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 103 I C -0.770 175.479 176.117 0.221 0.000 1.016 103 I CA -0.643 60.777 61.300 0.200 0.000 1.151 103 I CB 1.714 39.841 38.000 0.212 0.000 1.293 103 I HN 0.478 nan 8.210 nan 0.000 0.458 104 D N 4.735 125.245 120.400 0.183 0.000 2.340 104 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 104 D C 0.852 177.247 176.300 0.158 0.000 1.080 104 D CA -0.092 54.007 54.000 0.163 0.000 0.971 104 D CB 0.652 41.523 40.800 0.118 0.000 1.137 104 D HN 0.449 nan 8.370 nan 0.000 0.475 105 N N -0.669 118.113 118.700 0.137 0.000 2.806 105 N HA -0.223 4.516 4.740 -0.000 0.000 0.224 105 N C 1.016 176.558 175.510 0.053 0.000 0.837 105 N CA 1.101 54.204 53.050 0.089 0.000 1.394 105 N CB -0.696 37.825 38.487 0.056 0.000 0.940 105 N HN 0.229 nan 8.380 nan 0.000 0.601 106 V N 1.030 120.970 119.914 0.043 0.000 3.506 106 V HA 0.165 4.285 4.120 -0.000 0.000 0.263 106 V C 1.144 177.241 176.094 0.004 0.000 1.203 106 V CA 0.680 62.948 62.300 -0.053 0.000 1.133 106 V CB 0.036 31.767 31.823 -0.152 0.000 0.802 106 V HN 0.116 nan 8.190 nan 0.000 0.459 107 L N -1.128 120.138 121.223 0.071 0.000 2.331 107 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 107 L C -0.728 176.197 176.870 0.092 0.000 1.015 107 L CA -0.595 54.254 54.840 0.015 0.000 0.807 107 L CB 1.984 43.952 42.059 -0.151 0.000 1.293 107 L HN -0.239 nan 8.230 nan 0.000 0.451 108 V N 0.206 120.136 119.914 0.028 0.000 2.577 108 V HA 0.175 4.295 4.120 -0.000 0.000 0.303 108 V C -0.556 175.613 176.094 0.125 0.000 1.042 108 V CA -0.825 61.553 62.300 0.131 0.000 0.872 108 V CB 1.904 33.775 31.823 0.079 0.000 0.998 108 V HN 0.868 nan 8.190 nan 0.000 0.423 109 C N 8.900 128.406 119.300 0.344 0.000 2.638 109 C HA 0.228 4.688 4.460 -0.000 0.000 0.410 109 C C -0.185 174.879 174.990 0.123 0.000 1.404 109 C CA -0.828 58.408 59.018 0.363 0.000 1.651 109 C CB 0.284 28.223 27.740 0.331 0.000 2.495 109 C HN 0.813 nan 8.230 nan 0.000 0.606 110 P HA -0.075 nan 4.420 nan 0.000 0.230 110 P C 0.040 177.220 177.300 -0.200 0.000 1.158 110 P CA 0.821 63.710 63.100 -0.352 0.000 0.769 110 P CB -0.218 31.097 31.700 -0.642 0.000 0.807 111 N N 1.054 119.738 118.700 -0.027 0.000 2.401 111 N HA 0.018 4.758 4.740 -0.000 0.000 0.255 111 N C 1.043 176.693 175.510 0.232 0.000 1.110 111 N CA 0.087 53.248 53.050 0.185 0.000 0.949 111 N CB 0.367 39.091 38.487 0.394 0.000 1.110 111 N HN -0.118 nan 8.380 nan 0.000 0.490 112 S N 2.549 118.314 115.700 0.108 0.000 2.507 112 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 112 S C 1.217 175.898 174.600 0.135 0.000 0.988 112 S CA 0.599 58.829 58.200 0.050 0.000 0.944 112 S CB -0.175 63.010 63.200 -0.025 0.000 0.762 112 S HN 0.637 nan 8.310 nan 0.000 0.526 113 N N 0.418 119.207 118.700 0.148 0.000 2.280 113 N HA 0.148 4.888 4.740 -0.000 0.000 0.192 113 N C 0.116 175.701 175.510 0.126 0.000 1.109 113 N CA -0.332 52.789 53.050 0.119 0.000 0.855 113 N CB 0.051 38.589 38.487 0.086 0.000 0.974 113 N HN 0.496 nan 8.380 nan 0.000 0.482 114 C N 0.391 119.788 119.300 0.161 0.000 2.634 114 C HA 0.060 4.520 4.460 -0.000 0.000 0.417 114 C C 2.251 177.214 174.990 -0.044 0.000 1.334 114 C CA -0.500 58.545 59.018 0.045 0.000 1.829 114 C CB -1.011 26.734 27.740 0.008 0.000 2.665 114 C HN 0.494 nan 8.230 nan 0.000 0.614 115 I N 4.353 124.863 120.570 -0.100 0.000 2.676 115 I HA -0.076 4.094 4.170 -0.000 0.000 0.259 115 I C 2.450 178.395 176.117 -0.288 0.000 1.194 115 I CA 2.078 63.291 61.300 -0.146 0.000 1.473 115 I CB -0.016 37.910 38.000 -0.123 0.000 1.096 115 I HN 0.907 nan 8.210 nan 0.000 0.443 116 S N -1.194 114.231 115.700 -0.459 0.000 2.442 116 S HA -0.247 4.223 4.470 -0.000 0.000 0.236 116 S C 1.871 176.248 174.600 -0.370 0.000 1.007 116 S CA 1.303 59.178 58.200 -0.540 0.000 0.965 116 S CB -1.028 61.870 63.200 -0.503 0.000 0.773 116 S HN 0.628 nan 8.310 nan 0.000 0.504 117 H N 1.900 120.919 119.070 -0.084 0.000 2.299 117 H HA 0.221 4.777 4.556 -0.000 0.000 0.302 117 H C 2.308 177.605 175.328 -0.053 0.000 1.078 117 H CA 1.266 57.286 56.048 -0.047 0.000 1.323 117 H CB -0.277 29.469 29.762 -0.027 0.000 1.381 117 H HN 0.575 nan 8.280 nan 0.000 0.498 118 A N 0.574 123.415 122.820 0.035 0.000 2.276 118 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 118 A C 0.052 177.615 177.584 -0.034 0.000 1.230 118 A CA 0.370 52.410 52.037 0.005 0.000 0.844 118 A CB 0.097 19.100 19.000 0.005 0.000 0.860 118 A HN 0.281 nan 8.150 nan 0.000 0.486 119 E N -0.302 119.855 120.200 -0.071 0.000 2.393 119 E HA 0.271 4.621 4.350 -0.000 0.000 0.273 119 E C -2.656 173.905 176.600 -0.065 0.000 0.918 119 E CA -1.962 54.393 56.400 -0.076 0.000 0.773 119 E CB 1.098 30.727 29.700 -0.119 0.000 1.275 119 E HN -0.033 nan 8.360 nan 0.000 0.451 120 P HA -0.006 nan 4.420 nan 0.000 0.271 120 P C 0.116 177.406 177.300 -0.016 0.000 1.601 120 P CA 0.332 63.419 63.100 -0.022 0.000 0.856 120 P CB -0.565 31.128 31.700 -0.010 0.000 1.820 121 V N -3.569 116.321 119.914 -0.039 0.000 2.815 121 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 121 V C 0.074 176.176 176.094 0.014 0.000 1.064 121 V CA -0.981 61.319 62.300 -0.001 0.000 0.952 121 V CB 1.907 33.697 31.823 -0.054 0.000 1.020 121 V HN -0.053 nan 8.190 nan 0.000 0.439 122 S N 2.137 117.880 115.700 0.073 0.000 2.554 122 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 122 S C 0.381 175.062 174.600 0.135 0.000 1.242 122 S CA -0.291 57.958 58.200 0.082 0.000 1.051 122 S CB 1.256 64.503 63.200 0.078 0.000 0.986 122 S HN 1.300 nan 8.310 nan 0.000 0.502 123 S N 1.963 117.742 115.700 0.130 0.000 2.579 123 S HA 0.522 4.991 4.470 -0.000 0.000 0.275 123 S C -0.003 174.695 174.600 0.164 0.000 1.345 123 S CA -0.574 57.733 58.200 0.179 0.000 1.031 123 S CB 0.913 64.272 63.200 0.265 0.000 0.892 123 S HN 0.547 nan 8.310 nan 0.000 0.529 124 S N 0.858 116.580 115.700 0.036 0.000 2.543 124 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 124 S C -1.944 172.469 174.600 -0.311 0.000 1.152 124 S CA -0.741 57.458 58.200 -0.003 0.000 0.910 124 S CB 0.353 63.521 63.200 -0.054 0.000 1.105 124 S HN 0.576 nan 8.310 nan 0.000 0.465 125 F N 2.558 122.546 119.950 0.062 0.000 2.518 125 F HA 0.682 5.209 4.527 -0.000 0.000 0.323 125 F C 0.561 176.385 175.800 0.039 0.000 1.129 125 F CA -0.605 57.432 58.000 0.063 0.000 0.920 125 F CB 1.855 40.910 39.000 0.092 0.000 1.160 125 F HN 0.717 nan 8.300 nan 0.000 0.440 126 A N 3.101 125.980 122.820 0.098 0.000 2.440 126 A HA 0.589 4.909 4.320 -0.000 0.000 0.251 126 A C -0.434 177.223 177.584 0.122 0.000 1.089 126 A CA -0.354 51.731 52.037 0.079 0.000 0.779 126 A CB 0.157 19.174 19.000 0.027 0.000 1.022 126 A HN 0.552 nan 8.150 nan 0.000 0.492 127 V N 3.502 123.470 119.914 0.090 0.000 2.617 127 V HA 0.743 4.863 4.120 -0.000 0.000 0.298 127 V C 0.422 176.538 176.094 0.036 0.000 1.048 127 V CA -0.491 61.852 62.300 0.071 0.000 0.964 127 V CB 1.198 33.053 31.823 0.053 0.000 1.004 127 V HN 1.156 nan 8.190 nan 0.000 0.466 128 R N 2.108 122.618 120.500 0.017 0.000 2.752 128 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 128 R C -1.006 175.281 176.300 -0.021 0.000 1.026 128 R CA -1.180 54.919 56.100 -0.001 0.000 0.901 128 R CB 1.313 31.616 30.300 0.004 0.000 1.243 128 R HN 0.456 nan 8.270 nan 0.000 0.463 129 K N 1.613 122.000 120.400 -0.022 0.000 5.946 129 K HA -0.133 4.187 4.320 -0.000 0.000 0.541 129 K C -0.901 175.671 176.600 -0.047 0.000 1.298 129 K CA 0.204 56.474 56.287 -0.029 0.000 1.487 129 K CB -0.091 32.395 32.500 -0.024 0.000 1.783 129 K HN 0.615 nan 8.250 nan 0.000 0.380 130 R N 1.879 122.355 120.500 -0.040 0.000 2.537 130 R HA 0.093 4.433 4.340 -0.000 0.000 0.280 130 R C 1.430 177.704 176.300 -0.044 0.000 1.058 130 R CA 0.893 56.965 56.100 -0.047 0.000 1.057 130 R CB 0.593 30.875 30.300 -0.031 0.000 0.973 130 R HN 0.791 nan 8.270 nan 0.000 0.438 131 A N 2.869 125.655 122.820 -0.057 0.000 3.183 131 A HA -0.373 3.947 4.320 -0.000 0.000 0.277 131 A C 1.239 178.806 177.584 -0.028 0.000 1.180 131 A CA 2.277 54.287 52.037 -0.044 0.000 1.022 131 A CB -1.542 17.443 19.000 -0.025 0.000 0.923 131 A HN 0.955 nan 8.150 nan 0.000 0.647 132 N N -1.197 117.487 118.700 -0.026 0.000 2.395 132 N HA 0.290 5.030 4.740 -0.000 0.000 0.175 132 N C -0.293 175.213 175.510 -0.007 0.000 1.029 132 N CA 0.860 53.904 53.050 -0.011 0.000 0.897 132 N CB 0.169 38.651 38.487 -0.008 0.000 0.991 132 N HN 0.460 nan 8.380 nan 0.000 0.441 133 D N 0.188 120.567 120.400 -0.035 0.000 3.297 133 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 133 D C -0.828 175.418 176.300 -0.089 0.000 1.202 133 D CA -0.231 53.725 54.000 -0.073 0.000 1.075 133 D CB -0.495 40.319 40.800 0.023 0.000 0.818 133 D HN 0.077 nan 8.370 nan 0.000 0.419 134 I N 0.153 120.585 120.570 -0.229 0.000 2.818 134 I HA -0.123 4.047 4.170 -0.000 0.000 0.164 134 I C 1.012 177.097 176.117 -0.053 0.000 0.901 134 I CA 1.261 62.417 61.300 -0.241 0.000 2.707 134 I CB -1.365 36.326 38.000 -0.515 0.000 0.628 134 I HN 0.486 nan 8.210 nan 0.000 0.354 135 A N 8.301 131.126 122.820 0.008 0.000 2.337 135 A HA 0.886 5.206 4.320 -0.000 0.000 0.329 135 A C -0.398 177.243 177.584 0.095 0.000 1.146 135 A CA -0.694 51.386 52.037 0.073 0.000 0.800 135 A CB 1.491 20.521 19.000 0.051 0.000 1.220 135 A HN 0.647 nan 8.150 nan 0.000 0.472 136 L N 1.618 122.939 121.223 0.164 0.000 2.362 136 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 136 L C -0.055 177.047 176.870 0.386 0.000 0.998 136 L CA -0.514 54.487 54.840 0.268 0.000 0.820 136 L CB 2.063 44.230 42.059 0.180 0.000 1.270 136 L HN 0.782 nan 8.230 nan 0.000 0.415 137 K N 2.642 123.250 120.400 0.346 0.000 2.358 137 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 137 K C -0.789 175.833 176.600 0.036 0.000 0.956 137 K CA -0.537 55.859 56.287 0.181 0.000 0.834 137 K CB 1.726 34.252 32.500 0.044 0.000 1.102 137 K HN 0.691 nan 8.250 nan 0.000 0.431 138 C N 4.732 123.982 119.300 -0.084 0.000 2.662 138 C HA 0.067 4.527 4.460 -0.000 0.000 0.420 138 C C 1.920 176.713 174.990 -0.328 0.000 1.314 138 C CA 0.021 58.719 59.018 -0.532 0.000 1.963 138 C CB -0.037 27.602 27.740 -0.169 0.000 2.686 138 C HN 1.148 nan 8.230 nan 0.000 0.609 139 K N 2.859 122.997 120.400 -0.438 0.000 2.032 139 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 139 K C 1.118 177.465 176.600 -0.422 0.000 1.048 139 K CA 2.204 58.238 56.287 -0.421 0.000 0.927 139 K CB -0.228 31.924 32.500 -0.580 0.000 0.712 139 K HN 0.880 nan 8.250 nan 0.000 0.441 140 Y N 0.267 120.469 120.300 -0.163 0.000 2.138 140 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 140 Y C 2.773 178.630 175.900 -0.073 0.000 1.115 140 Y CA 1.252 59.289 58.100 -0.105 0.000 1.105 140 Y CB -0.658 37.736 38.460 -0.110 0.000 1.004 140 Y HN 0.390 nan 8.280 nan 0.000 0.494 141 C N -0.197 119.171 119.300 0.113 0.000 2.539 141 C HA 0.180 4.640 4.460 -0.000 0.000 0.268 141 C C 0.795 175.801 174.990 0.027 0.000 1.395 141 C CA -0.051 59.013 59.018 0.077 0.000 1.757 141 C CB -1.418 26.391 27.740 0.115 0.000 1.851 141 C HN 0.661 nan 8.230 nan 0.000 0.545 142 E N 0.294 120.486 120.200 -0.013 0.000 2.586 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.259 142 E C -0.563 175.995 176.600 -0.070 0.000 1.107 142 E CA 0.582 56.954 56.400 -0.048 0.000 0.754 142 E CB -0.855 28.817 29.700 -0.047 0.000 1.335 142 E HN 0.695 nan 8.360 nan 0.000 0.411 143 K N 1.115 121.463 120.400 -0.085 0.000 2.156 143 K HA 0.337 4.657 4.320 -0.000 0.000 0.271 143 K C 0.009 176.340 176.600 -0.449 0.000 0.995 143 K CA -0.317 55.803 56.287 -0.280 0.000 0.890 143 K CB 1.465 33.783 32.500 -0.304 0.000 1.073 143 K HN 0.166 nan 8.250 nan 0.000 0.454 144 E N 2.478 122.379 120.200 -0.498 0.000 2.166 144 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 144 E C -1.192 175.087 176.600 -0.536 0.000 0.941 144 E CA -0.453 55.744 56.400 -0.337 0.000 0.784 144 E CB 0.639 30.247 29.700 -0.154 0.000 1.115 144 E HN 0.260 nan 8.360 nan 0.000 0.399 145 F N 1.030 121.046 119.950 0.111 0.000 2.640 145 F HA 0.353 4.880 4.527 0.000 0.000 0.324 145 F C 0.306 176.147 175.800 0.067 0.000 1.077 145 F CA -1.032 57.015 58.000 0.078 0.000 0.965 145 F CB 1.806 40.849 39.000 0.071 0.000 1.351 145 F HN 0.258 nan 8.300 nan 0.000 0.487 146 S N 0.614 116.464 115.700 0.250 0.000 2.545 146 S HA 0.117 4.587 4.470 -0.000 0.000 0.275 146 S C 1.298 175.998 174.600 0.165 0.000 1.299 146 S CA -0.540 57.775 58.200 0.191 0.000 1.048 146 S CB 0.181 63.461 63.200 0.133 0.000 0.938 146 S HN 0.782 nan 8.310 nan 0.000 0.496 147 H N 5.980 125.057 119.070 0.013 0.000 2.353 147 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 147 H C 1.563 176.852 175.328 -0.065 0.000 1.103 147 H CA 2.317 58.336 56.048 -0.047 0.000 1.293 147 H CB -1.043 28.680 29.762 -0.065 0.000 1.372 147 H HN 0.805 nan 8.280 nan 0.000 0.501 148 N N 1.480 119.750 118.700 -0.716 0.000 2.166 148 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 148 N C 1.960 177.332 175.510 -0.229 0.000 1.019 148 N CA 1.571 54.311 53.050 -0.517 0.000 0.856 148 N CB -0.644 37.599 38.487 -0.405 0.000 0.993 148 N HN 0.280 nan 8.380 nan 0.000 0.426 149 V N 1.421 121.257 119.914 -0.130 0.000 2.358 149 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 149 V C 2.653 178.663 176.094 -0.141 0.000 1.047 149 V CA 1.004 63.248 62.300 -0.093 0.000 1.035 149 V CB -0.322 31.492 31.823 -0.015 0.000 0.658 149 V HN 0.115 nan 8.190 nan 0.000 0.452 150 V N -0.329 119.490 119.914 -0.157 0.000 2.515 150 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 150 V C 1.731 177.719 176.094 -0.178 0.000 1.058 150 V CA 1.252 63.417 62.300 -0.225 0.000 1.064 150 V CB -0.502 31.133 31.823 -0.313 0.000 0.675 150 V HN 0.454 nan 8.190 nan 0.000 0.461 151 L N 0.074 121.202 121.223 -0.159 0.000 2.777 151 L HA 0.257 4.597 4.340 -0.000 0.000 0.244 151 L C 1.347 178.166 176.870 -0.085 0.000 1.235 151 L CA 0.600 55.370 54.840 -0.117 0.000 1.062 151 L CB -0.342 41.622 42.059 -0.159 0.000 1.340 151 L HN 0.317 nan 8.230 nan 0.000 0.439 152 A N -0.974 121.795 122.820 -0.085 0.000 1.999 152 A HA 0.295 4.615 4.320 -0.000 0.000 0.190 152 A C 0.367 177.916 177.584 -0.059 0.000 1.737 152 A CA 0.128 52.127 52.037 -0.063 0.000 1.257 152 A CB 0.489 19.447 19.000 -0.070 0.000 1.401 152 A HN 0.447 nan 8.150 nan 0.000 0.430 153 N N 0.000 118.652 118.700 -0.079 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 153 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667