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 2bjo_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALFTAKVTAR GGRAGHITSD DGVLDFDIVM PNAAAAGQTG TNPEQLFAAG DATA SEQUENCE YAAcFGGALE HVAKEQNIEI DSEIEGQVSL MKDESDGGFK IGVTLVVNTK DATA SEQUENCE DLDREKAQEL VNAAHEFcPY SKATRGNVDV KLELK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.044 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 3 L N 1.286 122.463 121.223 -0.077 0.000 2.131 3 L HA 0.386 5.054 4.340 0.548 0.000 0.206 3 L C 0.422 177.408 176.870 0.193 0.000 1.087 3 L CA 2.424 57.289 54.840 0.042 0.000 0.767 3 L CB -0.886 41.210 42.059 0.062 0.000 0.917 3 L HN 1.023 nan 8.230 nan 0.000 0.441 4 F N -4.997 114.954 119.950 0.003 0.000 2.799 4 F HA 0.493 5.342 4.527 0.537 0.000 0.316 4 F C -0.890 174.914 175.800 0.006 0.000 1.155 4 F CA -1.277 56.726 58.000 0.006 0.000 0.916 4 F CB 0.548 39.554 39.000 0.011 0.000 1.294 4 F HN -0.447 nan 8.300 nan 0.000 0.447 5 T N 1.988 116.649 114.554 0.178 0.000 2.847 5 T HA 0.766 5.445 4.350 0.548 0.000 0.291 5 T C -0.507 174.323 174.700 0.216 0.000 0.998 5 T CA -0.379 61.775 62.100 0.089 0.000 0.967 5 T CB 1.327 70.221 68.868 0.043 0.000 0.954 5 T HN 0.956 nan 8.240 nan 0.000 0.441 6 A N 4.060 127.013 122.820 0.222 0.000 2.301 6 A HA 0.655 5.304 4.320 0.548 0.000 0.298 6 A C -0.004 177.646 177.584 0.110 0.000 1.185 6 A CA -0.597 51.557 52.037 0.195 0.000 0.830 6 A CB 0.431 19.567 19.000 0.228 0.000 1.112 6 A HN 0.738 nan 8.150 nan 0.000 0.508 7 K N 1.604 122.057 120.400 0.089 0.000 2.292 7 K HA 0.645 5.294 4.320 0.548 0.000 0.257 7 K C -1.461 175.177 176.600 0.064 0.000 0.940 7 K CA -0.608 55.718 56.287 0.065 0.000 0.811 7 K CB 2.306 34.837 32.500 0.053 0.000 1.120 7 K HN 0.392 nan 8.250 nan 0.000 0.428 8 V N 1.671 121.621 119.914 0.060 0.000 2.808 8 V HA 0.300 4.748 4.120 0.548 0.000 0.308 8 V C -0.586 175.541 176.094 0.055 0.000 1.099 8 V CA -0.854 61.483 62.300 0.063 0.000 0.920 8 V CB 2.273 34.140 31.823 0.073 0.000 1.014 8 V HN 0.769 nan 8.190 nan 0.000 0.425 9 T N 3.761 118.350 114.554 0.058 0.000 2.771 9 T HA 0.726 5.404 4.350 0.548 0.000 0.281 9 T C -0.051 174.689 174.700 0.066 0.000 0.982 9 T CA -0.219 61.914 62.100 0.055 0.000 0.978 9 T CB 1.503 70.403 68.868 0.052 0.000 0.930 9 T HN 0.985 nan 8.240 nan 0.000 0.447 10 A N 4.156 127.011 122.820 0.057 0.000 2.303 10 A HA 0.734 5.383 4.320 0.548 0.000 0.320 10 A C -0.084 177.538 177.584 0.063 0.000 1.192 10 A CA -0.847 51.228 52.037 0.063 0.000 0.821 10 A CB 0.747 19.774 19.000 0.046 0.000 1.188 10 A HN 0.811 nan 8.150 nan 0.000 0.492 11 R N 1.055 121.605 120.500 0.083 0.000 2.460 11 R HA 0.576 5.245 4.340 0.548 0.000 0.303 11 R C 0.816 177.156 176.300 0.066 0.000 0.968 11 R CA 0.261 56.402 56.100 0.068 0.000 0.889 11 R CB 1.624 31.965 30.300 0.068 0.000 1.123 11 R HN 1.561 nan 8.270 nan 0.000 0.455 12 G N 1.465 110.291 108.800 0.045 0.000 2.176 12 G HA2 -0.174 4.114 3.960 0.548 0.000 0.252 12 G HA3 -0.174 4.114 3.960 0.548 0.000 0.252 12 G C 0.647 175.567 174.900 0.032 0.000 1.024 12 G CA 0.349 45.471 45.100 0.038 0.000 0.755 12 G HN 1.251 nan 8.290 nan 0.000 0.507 13 G N -0.520 108.297 108.800 0.027 0.000 2.527 13 G HA2 -0.227 4.062 3.960 0.548 0.000 0.268 13 G HA3 -0.227 4.062 3.960 0.548 0.000 0.268 13 G C 0.898 175.804 174.900 0.010 0.000 1.175 13 G CA 0.748 45.857 45.100 0.016 0.000 0.962 13 G HN 0.911 nan 8.290 nan 0.000 0.560 14 R N 0.887 121.387 120.500 -0.001 0.000 2.276 14 R HA 0.360 5.029 4.340 0.548 0.000 0.203 14 R C 2.068 178.367 176.300 -0.001 0.000 1.017 14 R CA 1.514 57.606 56.100 -0.013 0.000 1.010 14 R CB -0.690 29.589 30.300 -0.035 0.000 0.900 14 R HN 1.090 nan 8.270 nan 0.000 0.469 15 A N -0.223 122.606 122.820 0.014 0.000 2.701 15 A HA 0.475 5.124 4.320 0.548 0.000 0.297 15 A C 0.852 178.466 177.584 0.049 0.000 1.197 15 A CA -0.036 52.017 52.037 0.027 0.000 0.963 15 A CB 0.173 19.187 19.000 0.023 0.000 1.175 15 A HN 0.232 nan 8.150 nan 0.000 0.531 16 G N -0.619 108.214 108.800 0.055 0.000 2.714 16 G HA2 0.481 4.770 3.960 0.548 0.000 0.197 16 G HA3 0.481 4.770 3.960 0.548 0.000 0.197 16 G C -0.505 174.490 174.900 0.159 0.000 1.449 16 G CA -0.306 44.849 45.100 0.091 0.000 1.065 16 G HN 0.581 nan 8.290 nan 0.000 0.575 17 H N -1.745 117.350 119.070 0.042 0.000 3.046 17 H HA 0.530 5.419 4.556 0.554 0.000 0.363 17 H C -0.825 174.542 175.328 0.065 0.000 1.203 17 H CA -0.883 55.200 56.048 0.059 0.000 1.169 17 H CB 1.711 31.498 29.762 0.042 0.000 1.851 17 H HN 0.525 nan 8.280 nan 0.000 0.546 18 I N 1.525 122.003 120.570 -0.153 0.000 2.433 18 I HA 0.646 5.145 4.170 0.548 0.000 0.292 18 I C -1.163 174.959 176.117 0.007 0.000 1.001 18 I CA -0.626 60.674 61.300 -0.000 0.000 1.119 18 I CB 2.295 40.319 38.000 0.039 0.000 1.289 18 I HN 0.450 nan 8.210 nan 0.000 0.438 19 T N 3.357 117.974 114.554 0.105 0.000 2.881 19 T HA 0.362 5.041 4.350 0.548 0.000 0.291 19 T C 0.020 174.763 174.700 0.070 0.000 0.990 19 T CA -0.683 61.472 62.100 0.092 0.000 0.976 19 T CB 1.462 70.409 68.868 0.132 0.000 0.970 19 T HN 0.852 nan 8.240 nan 0.000 0.438 20 S N 2.063 117.799 115.700 0.059 0.000 2.584 20 S HA 0.101 4.900 4.470 0.548 0.000 0.270 20 S C 1.385 176.013 174.600 0.045 0.000 1.346 20 S CA -0.355 57.880 58.200 0.059 0.000 1.018 20 S CB 0.630 63.869 63.200 0.064 0.000 0.899 20 S HN 0.792 nan 8.310 nan 0.000 0.542 21 D N 1.566 121.994 120.400 0.045 0.000 2.133 21 D HA -0.261 4.708 4.640 0.548 0.000 0.195 21 D C 0.955 177.272 176.300 0.027 0.000 0.997 21 D CA 1.963 55.984 54.000 0.036 0.000 0.840 21 D CB -0.807 40.016 40.800 0.039 0.000 0.947 21 D HN 0.769 nan 8.370 nan 0.000 0.452 22 D N -1.540 118.875 120.400 0.025 0.000 2.340 22 D HA 0.165 5.134 4.640 0.548 0.000 0.220 22 D C 1.786 178.091 176.300 0.008 0.000 1.039 22 D CA 0.743 54.751 54.000 0.014 0.000 0.866 22 D CB -0.221 40.586 40.800 0.011 0.000 0.913 22 D HN 0.446 nan 8.370 nan 0.000 0.523 23 G N -0.056 108.750 108.800 0.009 0.000 2.184 23 G HA2 -0.378 3.910 3.960 0.548 0.000 0.264 23 G HA3 -0.378 3.910 3.960 0.548 0.000 0.264 23 G C 1.200 176.087 174.900 -0.022 0.000 0.975 23 G CA 0.494 45.590 45.100 -0.006 0.000 0.642 23 G HN 0.346 nan 8.290 nan 0.000 0.536 24 V N 0.597 120.510 119.914 -0.003 0.000 2.332 24 V HA 0.023 4.471 4.120 0.548 0.000 0.248 24 V C 1.733 177.829 176.094 0.003 0.000 1.055 24 V CA 1.989 64.291 62.300 0.004 0.000 1.038 24 V CB -0.268 31.570 31.823 0.024 0.000 0.651 24 V HN 0.447 nan 8.190 nan 0.000 0.450 25 L N 1.357 122.602 121.223 0.036 0.000 2.264 25 L HA 0.529 5.197 4.340 0.548 0.000 0.289 25 L C -0.756 176.053 176.870 -0.103 0.000 1.044 25 L CA -0.115 54.773 54.840 0.080 0.000 0.807 25 L CB 1.075 43.270 42.059 0.227 0.000 1.192 25 L HN 0.109 nan 8.230 nan 0.000 0.425 26 D N 4.102 124.181 120.400 -0.536 0.000 2.337 26 D HA 0.448 5.416 4.640 0.548 0.000 0.238 26 D C -1.408 174.407 176.300 -0.808 0.000 1.331 26 D CA -0.061 53.683 54.000 -0.426 0.000 0.967 26 D CB 0.655 41.314 40.800 -0.234 0.000 1.382 26 D HN 0.130 nan 8.370 nan 0.000 0.549 27 F N 0.623 120.319 119.950 -0.424 0.000 2.619 27 F HA 0.317 5.178 4.527 0.557 0.000 0.308 27 F C 0.397 175.793 175.800 -0.674 0.000 1.097 27 F CA -1.033 56.738 58.000 -0.382 0.000 0.953 27 F CB 1.435 40.327 39.000 -0.181 0.000 1.287 27 F HN -0.083 nan 8.300 nan 0.000 0.446 28 D N 2.217 122.597 120.400 -0.034 0.000 2.382 28 D HA 0.218 5.186 4.640 0.548 0.000 0.240 28 D C -0.123 176.204 176.300 0.045 0.000 1.146 28 D CA 0.273 54.315 54.000 0.070 0.000 0.897 28 D CB 1.121 42.014 40.800 0.155 0.000 1.197 28 D HN 0.133 nan 8.370 nan 0.000 0.432 29 I N 1.989 122.582 120.570 0.038 0.000 2.321 29 I HA 0.142 4.640 4.170 0.548 0.000 0.291 29 I C 0.457 176.585 176.117 0.018 0.000 0.998 29 I CA -0.689 60.619 61.300 0.013 0.000 1.227 29 I CB 0.940 38.946 38.000 0.010 0.000 1.368 29 I HN 0.073 nan 8.210 nan 0.000 0.466 30 V N 5.100 125.014 119.914 0.001 0.000 2.919 30 V HA 0.661 5.109 4.120 0.548 0.000 0.316 30 V C 0.021 176.107 176.094 -0.014 0.000 1.077 30 V CA -1.002 61.299 62.300 0.003 0.000 0.977 30 V CB 2.243 34.070 31.823 0.007 0.000 1.039 30 V HN 0.607 nan 8.190 nan 0.000 0.441 31 M N 2.057 121.650 119.600 -0.011 0.000 2.494 31 M HA 0.449 5.257 4.480 0.548 0.000 0.300 31 M C -1.699 174.590 176.300 -0.018 0.000 1.189 31 M CA -1.680 53.608 55.300 -0.021 0.000 0.982 31 M CB 0.754 33.346 32.600 -0.013 0.000 1.534 31 M HN 0.347 nan 8.290 nan 0.000 0.488 32 P HA -0.169 nan 4.420 nan 0.000 0.218 32 P C 0.522 177.817 177.300 -0.007 0.000 1.146 32 P CA 1.338 64.429 63.100 -0.016 0.000 0.820 32 P CB -0.192 31.498 31.700 -0.017 0.000 0.778 33 N N -0.996 117.702 118.700 -0.003 0.000 2.362 33 N HA 0.107 5.176 4.740 0.548 0.000 0.204 33 N C 1.154 176.667 175.510 0.004 0.000 1.166 33 N CA 0.444 53.495 53.050 0.002 0.000 0.831 33 N CB -0.698 37.791 38.487 0.004 0.000 1.008 33 N HN -0.009 nan 8.380 nan 0.000 0.472 34 A N 0.915 123.737 122.820 0.003 0.000 1.883 34 A HA -0.037 4.612 4.320 0.548 0.000 0.217 34 A C 2.433 180.023 177.584 0.011 0.000 1.186 34 A CA 1.990 54.032 52.037 0.008 0.000 0.624 34 A CB -1.089 17.916 19.000 0.008 0.000 0.822 34 A HN 0.477 nan 8.150 nan 0.000 0.444 35 A N -0.165 122.659 122.820 0.008 0.000 1.865 35 A HA 0.107 4.756 4.320 0.548 0.000 0.217 35 A C 2.572 180.162 177.584 0.009 0.000 1.191 35 A CA 2.489 54.531 52.037 0.009 0.000 0.623 35 A CB -1.243 17.761 19.000 0.006 0.000 0.826 35 A HN 1.194 nan 8.150 nan 0.000 0.444 36 A N -0.307 122.518 122.820 0.008 0.000 1.908 36 A HA 0.115 4.764 4.320 0.548 0.000 0.218 36 A C 2.349 179.939 177.584 0.009 0.000 1.181 36 A CA 2.233 54.275 52.037 0.008 0.000 0.627 36 A CB -0.946 18.058 19.000 0.007 0.000 0.818 36 A HN 1.228 nan 8.150 nan 0.000 0.445 37 A N -1.668 121.158 122.820 0.010 0.000 2.238 37 A HA 0.408 5.057 4.320 0.548 0.000 0.208 37 A C 1.745 179.337 177.584 0.015 0.000 1.177 37 A CA 1.151 53.195 52.037 0.012 0.000 0.804 37 A CB -1.147 17.861 19.000 0.013 0.000 0.823 37 A HN 1.973 nan 8.150 nan 0.000 0.482 38 G N -0.779 108.030 108.800 0.015 0.000 2.249 38 G HA2 -0.226 4.062 3.960 0.548 0.000 0.273 38 G HA3 -0.226 4.062 3.960 0.548 0.000 0.273 38 G C -0.076 174.838 174.900 0.023 0.000 1.036 38 G CA 0.444 45.555 45.100 0.018 0.000 0.824 38 G HN 0.511 nan 8.290 nan 0.000 0.504 39 Q N 0.032 119.847 119.800 0.025 0.000 2.226 39 Q HA 0.705 5.374 4.340 0.548 0.000 0.256 39 Q C 0.501 176.524 176.000 0.038 0.000 0.962 39 Q CA 0.281 56.105 55.803 0.034 0.000 0.887 39 Q CB 1.821 30.580 28.738 0.034 0.000 1.282 39 Q HN 0.689 nan 8.270 nan 0.000 0.449 40 T N -2.326 112.261 114.554 0.054 0.000 2.876 40 T HA 0.906 5.585 4.350 0.548 0.000 0.289 40 T C 0.110 174.862 174.700 0.087 0.000 1.014 40 T CA -0.188 61.951 62.100 0.065 0.000 0.986 40 T CB 2.059 70.974 68.868 0.078 0.000 1.021 40 T HN 0.757 nan 8.240 nan 0.000 0.458 41 G N 0.342 109.185 108.800 0.072 0.000 2.344 41 G HA2 0.473 4.762 3.960 0.548 0.000 0.282 41 G HA3 0.473 4.762 3.960 0.548 0.000 0.282 41 G C -0.925 173.945 174.900 -0.050 0.000 1.281 41 G CA -0.046 45.098 45.100 0.074 0.000 0.877 41 G HN 0.930 nan 8.290 nan 0.000 0.494 42 T N -0.650 113.837 114.554 -0.111 0.000 2.807 42 T HA 0.728 5.406 4.350 0.548 0.000 0.277 42 T C -0.608 174.033 174.700 -0.099 0.000 1.006 42 T CA 0.182 62.168 62.100 -0.190 0.000 1.006 42 T CB 1.514 70.132 68.868 -0.416 0.000 1.274 42 T HN 1.403 nan 8.240 nan 0.000 0.569 43 N N -0.590 118.055 118.700 -0.091 0.000 2.732 43 N HA 0.492 5.561 4.740 0.548 0.000 0.259 43 N C -2.729 172.760 175.510 -0.034 0.000 1.402 43 N CA -1.437 51.580 53.050 -0.056 0.000 0.829 43 N CB 0.750 39.206 38.487 -0.052 0.000 1.495 43 N HN 0.129 nan 8.380 nan 0.000 0.511 44 P HA -0.036 nan 4.420 nan 0.000 0.218 44 P C 0.428 177.761 177.300 0.055 0.000 1.149 44 P CA 1.293 64.398 63.100 0.009 0.000 0.817 44 P CB 0.299 31.984 31.700 -0.024 0.000 0.785 45 E N -0.432 119.785 120.200 0.029 0.000 2.028 45 E HA -0.199 4.479 4.350 0.548 0.000 0.191 45 E C 2.183 178.857 176.600 0.123 0.000 0.988 45 E CA 1.086 57.532 56.400 0.076 0.000 0.799 45 E CB -0.888 28.825 29.700 0.022 0.000 0.755 45 E HN 0.292 nan 8.360 nan 0.000 0.447 46 Q N 0.177 120.006 119.800 0.048 0.000 2.096 46 Q HA -0.182 4.487 4.340 0.548 0.000 0.204 46 Q C 2.136 178.158 176.000 0.036 0.000 0.982 46 Q CA 1.251 57.065 55.803 0.019 0.000 0.850 46 Q CB -0.147 28.562 28.738 -0.048 0.000 0.901 46 Q HN 0.285 nan 8.270 nan 0.000 0.422 47 L N -0.459 120.791 121.223 0.045 0.000 2.083 47 L HA -0.193 4.476 4.340 0.548 0.000 0.209 47 L C 2.292 179.274 176.870 0.185 0.000 1.083 47 L CA 1.029 55.914 54.840 0.074 0.000 0.752 47 L CB -0.441 41.657 42.059 0.065 0.000 0.899 47 L HN 0.274 nan 8.230 nan 0.000 0.433 48 F N 0.561 120.575 119.950 0.106 0.000 2.113 48 F HA -0.208 4.388 4.527 0.116 0.000 0.297 48 F C 2.475 178.424 175.800 0.248 0.000 1.103 48 F CA 1.209 59.338 58.000 0.214 0.000 1.248 48 F CB -0.388 38.712 39.000 0.167 0.000 0.999 48 F HN -0.000 nan 8.300 nan 0.000 0.475 49 A N 0.184 123.131 122.820 0.211 0.000 1.883 49 A HA -0.129 4.519 4.320 0.548 0.000 0.217 49 A C 2.415 180.002 177.584 0.004 0.000 1.186 49 A CA 2.067 54.155 52.037 0.086 0.000 0.624 49 A CB -1.581 17.459 19.000 0.067 0.000 0.822 49 A HN 0.467 nan 8.150 nan 0.000 0.444 50 A N -0.604 122.220 122.820 0.007 0.000 1.877 50 A HA 0.118 4.767 4.320 0.548 0.000 0.216 50 A C 2.445 179.986 177.584 -0.071 0.000 1.186 50 A CA 2.026 54.049 52.037 -0.024 0.000 0.620 50 A CB -1.434 17.558 19.000 -0.013 0.000 0.822 50 A HN 0.751 nan 8.150 nan 0.000 0.443 51 G N -2.035 106.716 108.800 -0.083 0.000 2.421 51 G HA2 -0.242 4.047 3.960 0.548 0.000 0.216 51 G HA3 -0.242 4.047 3.960 0.548 0.000 0.216 51 G C 1.577 175.975 174.900 -0.836 0.000 1.171 51 G CA 1.233 46.172 45.100 -0.269 0.000 0.775 51 G HN 0.458 nan 8.290 nan 0.000 0.543 52 Y N 1.931 121.699 120.300 -0.887 0.000 2.242 52 Y HA 0.086 4.966 4.550 0.550 0.000 0.291 52 Y C 2.978 178.668 175.900 -0.350 0.000 1.137 52 Y CA 0.491 58.122 58.100 -0.781 0.000 1.181 52 Y CB -0.606 37.593 38.460 -0.436 0.000 0.989 52 Y HN 0.256 nan 8.280 nan 0.000 0.527 53 A N -0.059 122.741 122.820 -0.035 0.000 1.883 53 A HA -0.143 4.505 4.320 0.548 0.000 0.217 53 A C 2.501 180.101 177.584 0.025 0.000 1.186 53 A CA 2.193 54.225 52.037 -0.008 0.000 0.624 53 A CB -1.397 17.579 19.000 -0.039 0.000 0.822 53 A HN 0.462 nan 8.150 nan 0.000 0.444 54 A N -1.102 121.689 122.820 -0.048 0.000 1.877 54 A HA -0.213 4.436 4.320 0.548 0.000 0.216 54 A C 2.441 180.004 177.584 -0.035 0.000 1.186 54 A CA 1.750 53.763 52.037 -0.040 0.000 0.620 54 A CB -1.489 17.471 19.000 -0.066 0.000 0.822 54 A HN 0.891 nan 8.150 nan 0.000 0.443 55 c N -1.711 116.802 118.600 -0.145 0.000 2.413 55 c HA -0.140 4.758 4.570 0.548 0.000 0.276 55 c C 2.424 176.558 174.090 0.074 0.000 1.248 55 c CA 1.370 57.632 56.329 -0.112 0.000 1.742 55 c CB -1.558 40.708 42.510 -0.407 0.000 2.017 55 c HN 0.601 nan 8.230 nan 0.000 0.481 56 F N 1.457 121.424 119.950 0.029 0.000 2.163 56 F HA 0.144 4.993 4.527 0.536 0.000 0.297 56 F C 2.359 178.190 175.800 0.052 0.000 1.094 56 F CA 1.858 59.920 58.000 0.102 0.000 1.290 56 F CB -0.688 38.386 39.000 0.123 0.000 1.017 56 F HN 0.296 nan 8.300 nan 0.000 0.483 57 G N -0.395 108.521 108.800 0.193 0.000 2.469 57 G HA2 -0.270 4.018 3.960 0.548 0.000 0.219 57 G HA3 -0.270 4.018 3.960 0.548 0.000 0.219 57 G C 1.932 176.841 174.900 0.015 0.000 1.150 57 G CA 0.826 45.979 45.100 0.088 0.000 0.763 57 G HN 0.564 nan 8.290 nan 0.000 0.561 58 G N 0.950 109.761 108.800 0.018 0.000 2.418 58 G HA2 0.067 4.355 3.960 0.548 0.000 0.217 58 G HA3 0.067 4.355 3.960 0.548 0.000 0.217 58 G C 2.041 176.917 174.900 -0.040 0.000 1.158 58 G CA 1.505 46.613 45.100 0.014 0.000 0.771 58 G HN 0.659 nan 8.290 nan 0.000 0.545 59 A N 0.279 123.054 122.820 -0.076 0.000 1.898 59 A HA 0.120 4.769 4.320 0.548 0.000 0.216 59 A C 2.343 179.736 177.584 -0.318 0.000 1.181 59 A CA 1.549 53.454 52.037 -0.220 0.000 0.620 59 A CB -0.417 18.524 19.000 -0.098 0.000 0.819 59 A HN 0.388 nan 8.150 nan 0.000 0.442 60 L N 0.096 121.158 121.223 -0.268 0.000 2.046 60 L HA -0.142 4.527 4.340 0.548 0.000 0.208 60 L C 2.345 179.140 176.870 -0.125 0.000 1.077 60 L CA 2.581 57.307 54.840 -0.189 0.000 0.747 60 L CB -0.500 41.501 42.059 -0.095 0.000 0.896 60 L HN 0.621 nan 8.230 nan 0.000 0.432 61 E N -1.629 118.515 120.200 -0.093 0.000 2.077 61 E HA -0.312 4.366 4.350 0.548 0.000 0.193 61 E C 2.252 178.788 176.600 -0.107 0.000 0.989 61 E CA 1.189 57.544 56.400 -0.074 0.000 0.800 61 E CB -0.325 29.352 29.700 -0.038 0.000 0.746 61 E HN 0.679 nan 8.360 nan 0.000 0.452 62 H N 0.683 119.599 119.070 -0.256 0.000 2.353 62 H HA -0.111 4.775 4.556 0.550 0.000 0.300 62 H C 2.161 177.289 175.328 -0.333 0.000 1.090 62 H CA 2.048 57.895 56.048 -0.336 0.000 1.327 62 H CB 0.030 29.435 29.762 -0.594 0.000 1.383 62 H HN 0.247 nan 8.280 nan 0.000 0.508 63 V N -0.755 119.018 119.914 -0.236 0.000 2.548 63 V HA 0.001 4.450 4.120 0.548 0.000 0.249 63 V C 2.766 178.764 176.094 -0.160 0.000 1.055 63 V CA 1.398 63.587 62.300 -0.185 0.000 1.065 63 V CB -1.327 30.416 31.823 -0.134 0.000 0.681 63 V HN 0.439 nan 8.190 nan 0.000 0.462 64 A N 0.138 122.873 122.820 -0.142 0.000 1.873 64 A HA -0.111 4.538 4.320 0.548 0.000 0.215 64 A C 2.344 179.853 177.584 -0.124 0.000 1.186 64 A CA 1.829 53.803 52.037 -0.105 0.000 0.616 64 A CB -0.642 18.311 19.000 -0.079 0.000 0.823 64 A HN 0.425 nan 8.150 nan 0.000 0.442 65 K N -0.211 120.089 120.400 -0.168 0.000 2.044 65 K HA -0.170 4.478 4.320 0.548 0.000 0.210 65 K C 1.808 178.300 176.600 -0.179 0.000 1.049 65 K CA 1.466 57.649 56.287 -0.173 0.000 0.927 65 K CB -0.324 32.039 32.500 -0.228 0.000 0.713 65 K HN 0.465 nan 8.250 nan 0.000 0.443 66 E N 0.645 120.700 120.200 -0.243 0.000 2.233 66 E HA -0.212 4.466 4.350 0.548 0.000 0.199 66 E C 1.389 177.926 176.600 -0.105 0.000 1.004 66 E CA 1.244 57.534 56.400 -0.184 0.000 0.819 66 E CB 0.019 29.601 29.700 -0.197 0.000 0.738 66 E HN 0.478 nan 8.360 nan 0.000 0.478 67 Q N -0.226 119.519 119.800 -0.092 0.000 2.198 67 Q HA 0.123 4.792 4.340 0.548 0.000 0.209 67 Q C -0.361 175.607 176.000 -0.053 0.000 0.848 67 Q CA -0.262 55.504 55.803 -0.061 0.000 0.974 67 Q CB 0.465 29.173 28.738 -0.051 0.000 1.115 67 Q HN 0.217 nan 8.270 nan 0.000 0.494 68 N N 0.822 119.484 118.700 -0.063 0.000 2.725 68 N HA -0.194 4.875 4.740 0.548 0.000 0.249 68 N C -0.721 174.762 175.510 -0.046 0.000 1.103 68 N CA 0.782 53.800 53.050 -0.053 0.000 0.707 68 N CB -1.319 37.144 38.487 -0.040 0.000 1.043 68 N HN 0.349 nan 8.380 nan 0.000 0.553 69 I N 1.044 121.582 120.570 -0.052 0.000 2.359 69 I HA 0.152 4.651 4.170 0.548 0.000 0.294 69 I C 0.509 176.599 176.117 -0.044 0.000 0.987 69 I CA -0.450 60.825 61.300 -0.042 0.000 1.225 69 I CB 1.307 39.283 38.000 -0.039 0.000 1.366 69 I HN -0.153 nan 8.210 nan 0.000 0.466 70 E N 7.385 127.565 120.200 -0.033 0.000 2.146 70 E HA 0.438 5.116 4.350 0.548 0.000 0.282 70 E C -0.580 176.006 176.600 -0.023 0.000 0.989 70 E CA -0.459 55.923 56.400 -0.029 0.000 0.799 70 E CB 1.992 31.679 29.700 -0.023 0.000 1.088 70 E HN 0.500 nan 8.360 nan 0.000 0.397 71 I N -0.928 119.629 120.570 -0.023 0.000 2.603 71 I HA 0.508 5.006 4.170 0.548 0.000 0.300 71 I C -0.285 175.827 176.117 -0.008 0.000 1.017 71 I CA -1.000 60.292 61.300 -0.014 0.000 1.098 71 I CB 2.040 40.032 38.000 -0.014 0.000 1.279 71 I HN 0.033 nan 8.210 nan 0.000 0.437 72 D N 4.077 124.475 120.400 -0.003 0.000 2.461 72 D HA 0.450 5.419 4.640 0.548 0.000 0.240 72 D C -0.919 175.384 176.300 0.005 0.000 1.094 72 D CA -0.085 53.915 54.000 -0.000 0.000 0.868 72 D CB 1.291 42.090 40.800 -0.002 0.000 1.062 72 D HN 0.791 nan 8.370 nan 0.000 0.530 73 S N 2.273 117.979 115.700 0.010 0.000 2.568 73 S HA 0.737 5.536 4.470 0.548 0.000 0.293 73 S C -0.422 174.188 174.600 0.017 0.000 1.089 73 S CA -0.918 57.293 58.200 0.019 0.000 0.945 73 S CB 2.237 65.458 63.200 0.035 0.000 1.077 73 S HN 0.314 nan 8.310 nan 0.000 0.485 74 E N 0.923 121.132 120.200 0.015 0.000 2.246 74 E HA 0.489 5.167 4.350 0.548 0.000 0.266 74 E C -1.366 175.237 176.600 0.006 0.000 0.880 74 E CA -0.435 55.970 56.400 0.008 0.000 0.762 74 E CB 1.998 31.697 29.700 -0.002 0.000 1.180 74 E HN 0.610 nan 8.360 nan 0.000 0.416 75 I N 2.333 122.906 120.570 0.005 0.000 2.382 75 I HA 0.188 4.686 4.170 0.548 0.000 0.286 75 I C -0.140 175.949 176.117 -0.047 0.000 1.002 75 I CA -0.449 60.839 61.300 -0.019 0.000 1.135 75 I CB 1.598 39.611 38.000 0.022 0.000 1.288 75 I HN 0.422 nan 8.210 nan 0.000 0.448 76 E N 5.430 125.586 120.200 -0.072 0.000 2.089 76 E HA 0.378 5.057 4.350 0.548 0.000 0.284 76 E C 0.011 176.545 176.600 -0.112 0.000 1.023 76 E CA -0.509 55.847 56.400 -0.073 0.000 0.819 76 E CB 1.177 30.840 29.700 -0.061 0.000 1.076 76 E HN 0.794 nan 8.360 nan 0.000 0.396 77 G N 3.944 112.683 108.800 -0.101 0.000 2.370 77 G HA2 0.173 4.461 3.960 0.548 0.000 0.272 77 G HA3 0.173 4.461 3.960 0.548 0.000 0.272 77 G C -0.571 174.287 174.900 -0.071 0.000 1.208 77 G CA -0.356 44.670 45.100 -0.123 0.000 0.856 77 G HN 0.558 nan 8.290 nan 0.000 0.500 78 Q N 1.369 121.124 119.800 -0.075 0.000 2.347 78 Q HA 0.409 5.077 4.340 0.548 0.000 0.265 78 Q C -1.038 174.967 176.000 0.008 0.000 1.024 78 Q CA -0.615 55.169 55.803 -0.032 0.000 0.731 78 Q CB 2.777 31.486 28.738 -0.048 0.000 1.245 78 Q HN 0.320 nan 8.270 nan 0.000 0.472 79 V N 2.110 122.059 119.914 0.057 0.000 2.357 79 V HA 0.366 4.815 4.120 0.548 0.000 0.284 79 V C -0.315 175.818 176.094 0.066 0.000 1.018 79 V CA -0.449 61.920 62.300 0.115 0.000 0.841 79 V CB 1.733 33.699 31.823 0.238 0.000 0.991 79 V HN 0.688 nan 8.190 nan 0.000 0.437 80 S N 5.256 120.986 115.700 0.050 0.000 2.462 80 S HA 0.626 5.425 4.470 0.548 0.000 0.294 80 S C -0.468 174.148 174.600 0.027 0.000 1.144 80 S CA -0.448 57.770 58.200 0.031 0.000 1.088 80 S CB 1.548 64.763 63.200 0.025 0.000 1.009 80 S HN 0.558 nan 8.310 nan 0.000 0.484 81 L N 4.234 125.468 121.223 0.018 0.000 2.326 81 L HA 0.595 5.264 4.340 0.548 0.000 0.278 81 L C -0.642 176.276 176.870 0.080 0.000 1.092 81 L CA 0.523 55.378 54.840 0.025 0.000 0.810 81 L CB 0.249 42.285 42.059 -0.038 0.000 1.153 81 L HN 0.689 nan 8.230 nan 0.000 0.439 82 M N 3.977 123.659 119.600 0.138 0.000 2.575 82 M HA 0.402 5.210 4.480 0.548 0.000 0.284 82 M C -0.769 175.642 176.300 0.184 0.000 1.253 82 M CA -0.863 54.518 55.300 0.135 0.000 0.861 82 M CB 2.123 34.765 32.600 0.071 0.000 1.733 82 M HN 0.412 nan 8.290 nan 0.000 0.462 83 K N 1.257 121.708 120.400 0.084 0.000 2.326 83 K HA 0.059 4.708 4.320 0.548 0.000 0.275 83 K C -1.019 175.543 176.600 -0.064 0.000 1.018 83 K CA 0.031 56.280 56.287 -0.064 0.000 0.962 83 K CB 0.596 33.046 32.500 -0.083 0.000 0.953 83 K HN 0.574 nan 8.250 nan 0.000 0.475 84 D N 4.148 124.467 120.400 -0.134 0.000 2.473 84 D HA 0.079 5.047 4.640 0.548 0.000 0.226 84 D C 0.267 176.504 176.300 -0.106 0.000 1.089 84 D CA -0.081 53.867 54.000 -0.087 0.000 0.883 84 D CB 0.946 41.702 40.800 -0.073 0.000 1.029 84 D HN 0.581 nan 8.370 nan 0.000 0.517 85 E N 0.911 121.067 120.200 -0.073 0.000 2.204 85 E HA -0.169 4.510 4.350 0.548 0.000 0.195 85 E C 1.833 178.400 176.600 -0.055 0.000 0.990 85 E CA 0.922 57.283 56.400 -0.065 0.000 0.821 85 E CB 0.258 29.931 29.700 -0.044 0.000 0.750 85 E HN 0.532 nan 8.360 nan 0.000 0.477 86 S N 0.829 116.501 115.700 -0.046 0.000 2.399 86 S HA -0.200 4.598 4.470 0.548 0.000 0.231 86 S C 1.693 176.266 174.600 -0.044 0.000 1.022 86 S CA 1.615 59.793 58.200 -0.037 0.000 0.983 86 S CB 0.067 63.250 63.200 -0.028 0.000 0.803 86 S HN 0.132 nan 8.310 nan 0.000 0.480 87 D N 0.258 120.622 120.400 -0.060 0.000 2.431 87 D HA 0.224 5.192 4.640 0.548 0.000 0.227 87 D C 1.548 177.794 176.300 -0.091 0.000 1.030 87 D CA 1.087 55.047 54.000 -0.066 0.000 0.897 87 D CB 0.355 41.115 40.800 -0.067 0.000 1.058 87 D HN 0.555 nan 8.370 nan 0.000 0.500 88 G N 0.125 108.849 108.800 -0.127 0.000 2.179 88 G HA2 -0.190 4.099 3.960 0.548 0.000 0.260 88 G HA3 -0.190 4.099 3.960 0.548 0.000 0.260 88 G C 0.803 175.534 174.900 -0.283 0.000 0.977 88 G CA 0.729 45.728 45.100 -0.168 0.000 0.641 88 G HN 0.668 nan 8.290 nan 0.000 0.533 89 G N -0.850 107.776 108.800 -0.289 0.000 2.773 89 G HA2 0.737 5.026 3.960 0.548 0.000 0.186 89 G HA3 0.737 5.026 3.960 0.548 0.000 0.186 89 G C -0.392 174.108 174.900 -0.667 0.000 1.411 89 G CA -0.804 44.067 45.100 -0.382 0.000 1.054 89 G HN 0.408 nan 8.290 nan 0.000 0.579 90 F N -0.690 119.247 119.950 -0.021 0.000 2.603 90 F HA 0.632 5.489 4.527 0.550 0.000 0.317 90 F C 0.291 176.071 175.800 -0.033 0.000 1.066 90 F CA -0.776 57.209 58.000 -0.025 0.000 0.941 90 F CB 2.744 41.728 39.000 -0.027 0.000 1.291 90 F HN 0.578 nan 8.300 nan 0.000 0.472 91 K N 0.571 121.079 120.400 0.182 0.000 2.548 91 K HA 0.693 5.342 4.320 0.548 0.000 0.282 91 K C -2.068 174.563 176.600 0.051 0.000 1.006 91 K CA -0.931 55.400 56.287 0.072 0.000 0.892 91 K CB 2.081 34.600 32.500 0.033 0.000 1.499 91 K HN 0.341 nan 8.250 nan 0.000 0.433 92 I N 0.976 121.543 120.570 -0.004 0.000 2.498 92 I HA 0.495 4.994 4.170 0.548 0.000 0.301 92 I C 0.289 176.417 176.117 0.018 0.000 0.984 92 I CA -0.193 61.095 61.300 -0.021 0.000 1.204 92 I CB 1.357 39.275 38.000 -0.137 0.000 1.362 92 I HN 0.900 nan 8.210 nan 0.000 0.471 93 G N 4.456 113.280 108.800 0.040 0.000 2.542 93 G HA2 0.653 4.941 3.960 0.548 0.000 0.311 93 G HA3 0.653 4.941 3.960 0.548 0.000 0.311 93 G C -1.571 173.374 174.900 0.075 0.000 1.298 93 G CA -0.348 44.783 45.100 0.052 0.000 0.973 93 G HN 0.319 nan 8.290 nan 0.000 0.487 94 V N 0.929 120.884 119.914 0.068 0.000 2.623 94 V HA 0.628 5.077 4.120 0.548 0.000 0.304 94 V C -0.209 175.844 176.094 -0.068 0.000 1.054 94 V CA -0.644 61.679 62.300 0.038 0.000 0.882 94 V CB 1.997 33.874 31.823 0.091 0.000 1.002 94 V HN 0.800 nan 8.190 nan 0.000 0.424 95 T N 5.999 120.487 114.554 -0.109 0.000 2.829 95 T HA 0.731 5.409 4.350 0.548 0.000 0.280 95 T C -0.640 173.912 174.700 -0.247 0.000 0.999 95 T CA -0.388 61.614 62.100 -0.164 0.000 0.983 95 T CB 1.284 70.088 68.868 -0.107 0.000 0.968 95 T HN 0.392 nan 8.240 nan 0.000 0.446 96 L N 2.926 123.946 121.223 -0.339 0.000 2.325 96 L HA 0.630 5.299 4.340 0.548 0.000 0.281 96 L C -0.702 175.988 176.870 -0.301 0.000 1.004 96 L CA -1.089 53.508 54.840 -0.405 0.000 0.823 96 L CB 1.780 43.412 42.059 -0.712 0.000 1.236 96 L HN 0.329 nan 8.230 nan 0.000 0.415 97 V N 4.381 124.171 119.914 -0.207 0.000 2.328 97 V HA 0.334 4.783 4.120 0.548 0.000 0.278 97 V C 0.048 176.073 176.094 -0.115 0.000 1.021 97 V CA -0.629 61.587 62.300 -0.139 0.000 0.838 97 V CB 1.773 33.539 31.823 -0.095 0.000 0.999 97 V HN 0.423 nan 8.190 nan 0.000 0.447 98 V N 4.440 124.297 119.914 -0.095 0.000 2.350 98 V HA 0.400 4.849 4.120 0.548 0.000 0.276 98 V C 0.060 176.146 176.094 -0.014 0.000 1.028 98 V CA -0.561 61.716 62.300 -0.039 0.000 0.860 98 V CB 1.570 33.393 31.823 0.000 0.000 0.990 98 V HN 0.868 nan 8.190 nan 0.000 0.453 99 N N 3.375 122.072 118.700 -0.004 0.000 2.501 99 N HA 0.260 5.328 4.740 0.548 0.000 0.245 99 N C 0.464 175.980 175.510 0.011 0.000 0.974 99 N CA -0.310 52.739 53.050 -0.001 0.000 0.941 99 N CB 1.543 40.026 38.487 -0.007 0.000 1.122 99 N HN 0.730 nan 8.380 nan 0.000 0.507 100 T N 0.695 115.256 114.554 0.012 0.000 3.269 100 T HA 0.226 4.905 4.350 0.548 0.000 0.269 100 T C 0.742 175.445 174.700 0.006 0.000 0.993 100 T CA -0.567 61.541 62.100 0.013 0.000 0.909 100 T CB 0.012 68.891 68.868 0.019 0.000 1.115 100 T HN 0.412 nan 8.240 nan 0.000 0.543 101 K N 1.645 122.047 120.400 0.003 0.000 2.331 101 K HA -0.248 4.401 4.320 0.548 0.000 0.159 101 K C 0.450 177.049 176.600 -0.001 0.000 0.830 101 K CA 2.266 58.553 56.287 -0.000 0.000 0.383 101 K CB -1.678 30.822 32.500 -0.000 0.000 0.742 101 K HN 0.451 nan 8.250 nan 0.000 0.782 102 D N 1.348 121.747 120.400 -0.002 0.000 2.339 102 D HA 0.076 5.045 4.640 0.548 0.000 0.217 102 D C 0.545 176.843 176.300 -0.002 0.000 1.050 102 D CA -0.138 53.860 54.000 -0.002 0.000 0.856 102 D CB -0.121 40.677 40.800 -0.003 0.000 0.922 102 D HN 0.076 nan 8.370 nan 0.000 0.518 103 L N 2.252 123.474 121.223 -0.001 0.000 2.490 103 L HA 0.017 4.685 4.340 0.548 0.000 0.274 103 L C 0.105 176.975 176.870 -0.000 0.000 1.201 103 L CA -0.013 54.826 54.840 -0.001 0.000 0.869 103 L CB 0.406 42.465 42.059 0.001 0.000 1.123 103 L HN -0.175 nan 8.230 nan 0.000 0.484 104 D N 4.504 124.903 120.400 -0.001 0.000 2.488 104 D HA -0.041 4.928 4.640 0.548 0.000 0.238 104 D C 1.054 177.355 176.300 0.003 0.000 1.138 104 D CA 0.140 54.141 54.000 0.000 0.000 0.873 104 D CB 0.650 41.449 40.800 -0.001 0.000 1.183 104 D HN 0.534 nan 8.370 nan 0.000 0.458 105 R N 2.060 122.561 120.500 0.003 0.000 2.083 105 R HA -0.214 4.454 4.340 0.548 0.000 0.237 105 R C 1.253 177.557 176.300 0.007 0.000 1.137 105 R CA 1.586 57.689 56.100 0.005 0.000 0.951 105 R CB 0.147 30.448 30.300 0.003 0.000 0.851 105 R HN 0.385 nan 8.270 nan 0.000 0.434 106 E N 0.567 120.771 120.200 0.006 0.000 2.097 106 E HA -0.242 4.437 4.350 0.548 0.000 0.196 106 E C 1.825 178.431 176.600 0.010 0.000 1.000 106 E CA 1.643 58.047 56.400 0.008 0.000 0.804 106 E CB -0.191 29.513 29.700 0.006 0.000 0.740 106 E HN 0.181 nan 8.360 nan 0.000 0.454 107 K N 0.990 121.394 120.400 0.007 0.000 2.057 107 K HA 0.021 4.670 4.320 0.548 0.000 0.206 107 K C 1.965 178.571 176.600 0.010 0.000 1.050 107 K CA 1.398 57.689 56.287 0.005 0.000 0.935 107 K CB -0.569 31.931 32.500 -0.000 0.000 0.715 107 K HN 0.116 nan 8.250 nan 0.000 0.439 108 A N 0.634 123.462 122.820 0.013 0.000 1.892 108 A HA -0.276 4.373 4.320 0.548 0.000 0.218 108 A C 2.237 179.842 177.584 0.034 0.000 1.188 108 A CA 2.137 54.187 52.037 0.022 0.000 0.631 108 A CB -0.970 18.041 19.000 0.020 0.000 0.822 108 A HN 0.528 nan 8.150 nan 0.000 0.447 109 Q N -0.113 119.704 119.800 0.028 0.000 2.077 109 Q HA -0.232 4.436 4.340 0.548 0.000 0.206 109 Q C 2.025 178.051 176.000 0.044 0.000 0.989 109 Q CA 2.463 58.287 55.803 0.035 0.000 0.853 109 Q CB -0.389 28.364 28.738 0.024 0.000 0.907 109 Q HN 0.780 nan 8.270 nan 0.000 0.418 110 E N -0.625 119.594 120.200 0.033 0.000 2.051 110 E HA -0.187 4.492 4.350 0.548 0.000 0.192 110 E C 1.909 178.531 176.600 0.036 0.000 0.991 110 E CA 1.337 57.757 56.400 0.033 0.000 0.799 110 E CB -0.180 29.532 29.700 0.020 0.000 0.748 110 E HN 0.478 nan 8.360 nan 0.000 0.449 111 L N 0.407 121.646 121.223 0.026 0.000 2.217 111 L HA -0.121 4.548 4.340 0.548 0.000 0.211 111 L C 2.536 179.422 176.870 0.027 0.000 1.107 111 L CA 0.300 55.146 54.840 0.011 0.000 0.783 111 L CB -0.225 41.829 42.059 -0.008 0.000 0.919 111 L HN 0.083 nan 8.230 nan 0.000 0.442 112 V N 0.369 120.337 119.914 0.090 0.000 2.295 112 V HA -0.270 4.179 4.120 0.548 0.000 0.246 112 V C 2.258 178.488 176.094 0.227 0.000 1.049 112 V CA 1.873 64.297 62.300 0.207 0.000 1.024 112 V CB -0.579 31.367 31.823 0.205 0.000 0.648 112 V HN 0.507 nan 8.190 nan 0.000 0.447 113 N N 0.690 119.484 118.700 0.158 0.000 2.084 113 N HA -0.128 4.941 4.740 0.548 0.000 0.190 113 N C 1.909 177.518 175.510 0.164 0.000 1.030 113 N CA 1.749 54.905 53.050 0.177 0.000 0.849 113 N CB -0.671 37.889 38.487 0.122 0.000 1.012 113 N HN 0.480 nan 8.380 nan 0.000 0.423 114 A N 1.185 124.061 122.820 0.092 0.000 1.908 114 A HA -0.033 4.616 4.320 0.548 0.000 0.218 114 A C 2.397 180.010 177.584 0.049 0.000 1.181 114 A CA 2.148 54.225 52.037 0.067 0.000 0.627 114 A CB -0.972 18.046 19.000 0.029 0.000 0.818 114 A HN 0.331 nan 8.150 nan 0.000 0.445 115 A N -1.451 121.334 122.820 -0.057 0.000 1.940 115 A HA -0.262 4.387 4.320 0.548 0.000 0.219 115 A C 2.097 179.586 177.584 -0.159 0.000 1.176 115 A CA 1.804 53.676 52.037 -0.274 0.000 0.631 115 A CB -1.021 17.544 19.000 -0.726 0.000 0.814 115 A HN 0.788 nan 8.150 nan 0.000 0.446 116 H N -0.930 118.142 119.070 0.004 0.000 2.491 116 H HA -0.072 4.809 4.556 0.541 0.000 0.290 116 H C 1.364 176.806 175.328 0.191 0.000 1.050 116 H CA 1.191 57.409 56.048 0.283 0.000 1.309 116 H CB 0.329 30.316 29.762 0.376 0.000 1.392 116 H HN 0.436 nan 8.280 nan 0.000 0.554 117 E N 0.015 120.294 120.200 0.131 0.000 2.230 117 E HA -0.099 4.580 4.350 0.548 0.000 0.192 117 E C 1.759 178.400 176.600 0.070 0.000 0.987 117 E CA 0.281 56.713 56.400 0.053 0.000 0.841 117 E CB -0.482 29.265 29.700 0.078 0.000 0.783 117 E HN 0.494 nan 8.360 nan 0.000 0.481 118 F N 1.136 121.051 119.950 -0.057 0.000 2.262 118 F HA 0.053 4.906 4.527 0.544 0.000 0.292 118 F C 1.086 176.830 175.800 -0.093 0.000 1.081 118 F CA 0.066 58.013 58.000 -0.088 0.000 1.355 118 F CB 0.234 39.169 39.000 -0.108 0.000 1.069 118 F HN -0.105 nan 8.300 nan 0.000 0.506 119 c N 4.650 123.361 118.600 0.186 0.000 2.519 119 c HA 0.024 4.922 4.570 0.548 0.000 0.402 119 c C -0.883 173.205 174.090 -0.003 0.000 1.475 119 c CA -1.293 55.108 56.329 0.121 0.000 1.504 119 c CB -0.141 42.485 42.510 0.194 0.000 2.454 119 c HN 0.345 nan 8.230 nan 0.000 0.615 120 P HA -0.148 nan 4.420 nan 0.000 0.217 120 P C 0.888 178.183 177.300 -0.009 0.000 1.148 120 P CA 1.857 64.916 63.100 -0.069 0.000 0.834 120 P CB -0.114 31.551 31.700 -0.058 0.000 0.783 121 Y N -0.863 119.271 120.300 -0.276 0.000 2.293 121 Y HA -0.152 4.662 4.550 0.440 0.000 0.291 121 Y C 2.527 178.198 175.900 -0.382 0.000 1.137 121 Y CA 0.716 58.517 58.100 -0.498 0.000 1.202 121 Y CB -0.384 37.385 38.460 -1.151 0.000 0.990 121 Y HN -0.032 nan 8.280 nan 0.000 0.537 122 S N -0.014 115.684 115.700 -0.005 0.000 2.368 122 S HA -0.153 4.646 4.470 0.548 0.000 0.224 122 S C 1.772 176.375 174.600 0.003 0.000 1.029 122 S CA 1.092 59.385 58.200 0.155 0.000 0.988 122 S CB -0.155 63.149 63.200 0.173 0.000 0.838 122 S HN 0.389 nan 8.310 nan 0.000 0.462 123 K N 1.573 121.948 120.400 -0.041 0.000 2.026 123 K HA 0.018 4.666 4.320 0.548 0.000 0.208 123 K C 2.431 179.006 176.600 -0.042 0.000 1.048 123 K CA 1.201 57.451 56.287 -0.061 0.000 0.929 123 K CB -0.354 32.091 32.500 -0.092 0.000 0.713 123 K HN 0.322 nan 8.250 nan 0.000 0.439 124 A N 1.187 123.975 122.820 -0.052 0.000 1.972 124 A HA -0.151 4.497 4.320 0.548 0.000 0.219 124 A C 2.138 179.721 177.584 -0.003 0.000 1.169 124 A CA 2.193 54.198 52.037 -0.054 0.000 0.635 124 A CB -0.770 18.162 19.000 -0.113 0.000 0.810 124 A HN 0.499 nan 8.150 nan 0.000 0.446 125 T N -3.621 110.966 114.554 0.056 0.000 3.086 125 T HA 0.240 4.918 4.350 0.548 0.000 0.250 125 T C 0.794 175.558 174.700 0.106 0.000 1.074 125 T CA -0.086 62.085 62.100 0.119 0.000 0.988 125 T CB -0.260 68.770 68.868 0.271 0.000 0.988 125 T HN 0.255 nan 8.240 nan 0.000 0.530 126 R N 1.543 122.082 120.500 0.065 0.000 2.504 126 R HA 0.394 5.062 4.340 0.548 0.000 0.291 126 R C 1.570 177.898 176.300 0.048 0.000 0.974 126 R CA 1.339 57.469 56.100 0.051 0.000 1.077 126 R CB -0.791 29.512 30.300 0.004 0.000 0.926 126 R HN 0.478 nan 8.270 nan 0.000 0.407 127 G N 2.996 111.833 108.800 0.063 0.000 2.179 127 G HA2 -0.376 3.912 3.960 0.548 0.000 0.260 127 G HA3 -0.376 3.912 3.960 0.548 0.000 0.260 127 G C 0.497 175.423 174.900 0.043 0.000 0.977 127 G CA 0.720 45.849 45.100 0.047 0.000 0.641 127 G HN 0.728 nan 8.290 nan 0.000 0.533 128 N N -1.451 117.280 118.700 0.052 0.000 2.516 128 N HA 0.357 5.426 4.740 0.548 0.000 0.197 128 N C 0.125 175.668 175.510 0.054 0.000 1.064 128 N CA 0.627 53.702 53.050 0.042 0.000 0.866 128 N CB 1.019 39.525 38.487 0.031 0.000 1.255 128 N HN 0.270 nan 8.380 nan 0.000 0.447 129 V N 2.120 122.088 119.914 0.090 0.000 2.680 129 V HA 0.182 4.630 4.120 0.548 0.000 0.309 129 V C -1.239 174.928 176.094 0.123 0.000 1.052 129 V CA -0.916 61.449 62.300 0.108 0.000 0.908 129 V CB 1.839 33.758 31.823 0.161 0.000 1.001 129 V HN 0.204 nan 8.190 nan 0.000 0.431 130 D N 3.423 123.879 120.400 0.092 0.000 2.631 130 D HA 0.137 5.106 4.640 0.548 0.000 0.227 130 D C -0.011 176.331 176.300 0.069 0.000 1.146 130 D CA -0.357 53.690 54.000 0.079 0.000 1.009 130 D CB 0.832 41.661 40.800 0.050 0.000 1.057 130 D HN 0.158 nan 8.370 nan 0.000 0.509 131 V N 1.833 121.812 119.914 0.109 0.000 2.425 131 V HA -0.045 4.404 4.120 0.548 0.000 0.276 131 V C 0.860 176.909 176.094 -0.076 0.000 1.017 131 V CA 0.010 62.334 62.300 0.042 0.000 1.062 131 V CB -0.345 31.574 31.823 0.159 0.000 0.997 131 V HN 0.206 nan 8.190 nan 0.000 0.476 132 K N 6.105 126.436 120.400 -0.115 0.000 2.227 132 K HA 0.602 5.251 4.320 0.548 0.000 0.280 132 K C -0.797 175.671 176.600 -0.221 0.000 1.041 132 K CA -0.312 55.894 56.287 -0.135 0.000 0.905 132 K CB 1.177 33.622 32.500 -0.091 0.000 1.068 132 K HN 0.536 nan 8.250 nan 0.000 0.470 133 L N 3.357 124.445 121.223 -0.225 0.000 2.305 133 L HA 0.384 5.052 4.340 0.548 0.000 0.284 133 L C -0.343 176.431 176.870 -0.160 0.000 1.013 133 L CA -0.507 54.175 54.840 -0.262 0.000 0.819 133 L CB 1.378 43.273 42.059 -0.273 0.000 1.227 133 L HN 0.576 nan 8.230 nan 0.000 0.417 134 E N 4.273 124.380 120.200 -0.155 0.000 2.224 134 E HA 0.499 5.177 4.350 0.548 0.000 0.265 134 E C -1.134 175.418 176.600 -0.080 0.000 0.878 134 E CA -0.667 55.674 56.400 -0.098 0.000 0.759 134 E CB 2.985 32.630 29.700 -0.091 0.000 1.164 134 E HN 0.439 nan 8.360 nan 0.000 0.414 135 L N 3.444 124.639 121.223 -0.047 0.000 2.375 135 L HA 0.408 5.077 4.340 0.548 0.000 0.271 135 L C 0.321 177.175 176.870 -0.027 0.000 1.107 135 L CA -0.222 54.602 54.840 -0.028 0.000 0.806 135 L CB 0.675 42.727 42.059 -0.011 0.000 1.146 135 L HN 0.494 nan 8.230 nan 0.000 0.447 136 K N 0.000 120.387 120.400 -0.021 0.000 2.780 136 K HA 0.000 4.649 4.320 0.548 0.000 0.191 136 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 136 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543