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 3d7l_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKILLIGAS GTLGSAVKER LEKKAEVITA GRHSGDVTVD ITNIDSIKKX DATA SEQUENCE YEQVGKVDAI VSATGSATFS PLTELTPEKN AVTISSKLGG QINLVLLGID DATA SEQUENCE SLNDKGSFTL TTGIXXEDPI VQGASAAXAN GAVTAFAKSA AIEXPRGIRI DATA SEQUENCE NTVSPNVLEE SWDKLEPFFE GFLPVPAAKV ARAFEKSVFG AQTGESYQVY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.056 52.037 0.032 0.000 0.836 0 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 I N 4.374 124.945 120.570 0.002 0.000 2.436 3 I HA 0.302 4.472 4.170 0.000 0.000 0.289 3 I C -0.797 175.327 176.117 0.012 0.000 1.010 3 I CA -1.190 60.106 61.300 -0.007 0.000 1.098 3 I CB 1.675 39.675 38.000 0.000 0.000 1.266 3 I HN 0.387 nan 8.210 nan 0.000 0.434 4 L N 7.768 129.003 121.223 0.020 0.000 2.257 4 L HA 0.469 4.809 4.340 0.000 0.000 0.290 4 L C -1.032 175.861 176.870 0.038 0.000 1.044 4 L CA -0.303 54.558 54.840 0.035 0.000 0.810 4 L CB 1.093 43.192 42.059 0.067 0.000 1.193 4 L HN 0.488 nan 8.230 nan 0.000 0.425 5 L N 6.989 128.224 121.223 0.020 0.000 2.294 5 L HA 0.590 4.930 4.340 0.000 0.000 0.283 5 L C -0.876 175.994 176.870 0.000 0.000 1.015 5 L CA -0.055 54.793 54.840 0.014 0.000 0.831 5 L CB 0.970 43.025 42.059 -0.007 0.000 1.217 5 L HN 0.541 nan 8.230 nan 0.000 0.420 6 I N 5.508 126.085 120.570 0.012 0.000 2.336 6 I HA 0.573 4.743 4.170 0.000 0.000 0.292 6 I C 1.097 177.210 176.117 -0.005 0.000 0.991 6 I CA -0.005 61.292 61.300 -0.005 0.000 1.227 6 I CB 1.494 39.492 38.000 -0.003 0.000 1.366 6 I HN 0.822 nan 8.210 nan 0.000 0.466 7 G N 4.253 113.042 108.800 -0.018 0.000 2.165 7 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 7 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 7 G C 0.855 175.739 174.900 -0.028 0.000 1.035 7 G CA 0.128 45.218 45.100 -0.016 0.000 0.744 7 G HN 0.890 nan 8.290 nan 0.000 0.501 8 A N 0.192 122.993 122.820 -0.030 0.000 2.121 8 A HA 0.288 4.608 4.320 0.000 0.000 0.218 8 A C 2.523 180.091 177.584 -0.027 0.000 1.154 8 A CA 2.345 54.359 52.037 -0.037 0.000 0.679 8 A CB -0.405 18.578 19.000 -0.029 0.000 0.795 8 A HN 1.818 nan 8.150 nan 0.000 0.458 9 S N -0.585 115.107 115.700 -0.014 0.000 2.527 9 S HA 0.277 4.747 4.470 0.000 0.000 0.222 9 S C 1.164 175.761 174.600 -0.005 0.000 0.985 9 S CA 0.359 58.556 58.200 -0.005 0.000 0.921 9 S CB -0.592 62.614 63.200 0.009 0.000 0.772 9 S HN 0.628 nan 8.310 nan 0.000 0.529 10 G N 0.723 109.517 108.800 -0.011 0.000 2.653 10 G HA2 0.375 4.335 3.960 0.000 0.000 0.265 10 G HA3 0.375 4.335 3.960 0.000 0.000 0.265 10 G C 0.727 175.619 174.900 -0.014 0.000 1.237 10 G CA 0.093 45.189 45.100 -0.008 0.000 0.946 10 G HN 0.246 nan 8.290 nan 0.000 0.522 11 T N 0.285 114.835 114.554 -0.006 0.000 2.674 11 T HA -0.184 4.166 4.350 0.000 0.000 0.265 11 T C 2.384 177.074 174.700 -0.018 0.000 1.039 11 T CA 1.460 63.556 62.100 -0.006 0.000 1.150 11 T CB -0.315 68.556 68.868 0.005 0.000 0.864 11 T HN 0.218 nan 8.240 nan 0.000 0.427 12 L N 1.386 122.598 121.223 -0.019 0.000 2.005 12 L HA 0.167 4.507 4.340 0.000 0.000 0.207 12 L C 2.669 179.463 176.870 -0.126 0.000 1.072 12 L CA 2.097 56.908 54.840 -0.048 0.000 0.744 12 L CB -1.280 40.772 42.059 -0.010 0.000 0.895 12 L HN 0.302 nan 8.230 nan 0.000 0.433 13 G N -1.178 107.554 108.800 -0.114 0.000 2.505 13 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 13 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 13 G C 1.662 176.496 174.900 -0.110 0.000 1.145 13 G CA 1.344 46.363 45.100 -0.136 0.000 0.761 13 G HN 0.600 nan 8.290 nan 0.000 0.571 14 S N 0.696 116.355 115.700 -0.069 0.000 2.414 14 S HA 0.345 4.815 4.470 0.000 0.000 0.227 14 S C 2.595 177.166 174.600 -0.049 0.000 1.022 14 S CA 1.242 59.412 58.200 -0.049 0.000 0.958 14 S CB -0.260 62.924 63.200 -0.027 0.000 0.797 14 S HN 0.604 nan 8.310 nan 0.000 0.493 15 A N 1.815 124.602 122.820 -0.054 0.000 1.877 15 A HA 0.037 4.357 4.320 0.000 0.000 0.216 15 A C 2.407 179.952 177.584 -0.064 0.000 1.186 15 A CA 1.826 53.837 52.037 -0.044 0.000 0.620 15 A CB -1.298 17.683 19.000 -0.032 0.000 0.822 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 V N 0.366 120.196 119.914 -0.140 0.000 2.287 16 V HA -0.302 3.818 4.120 0.000 0.000 0.248 16 V C 2.564 178.606 176.094 -0.087 0.000 1.053 16 V CA 2.456 64.643 62.300 -0.189 0.000 1.027 16 V CB -0.684 30.850 31.823 -0.482 0.000 0.646 16 V HN 0.661 nan 8.190 nan 0.000 0.447 17 K N -0.054 120.301 120.400 -0.076 0.000 2.057 17 K HA -0.265 4.055 4.320 0.000 0.000 0.207 17 K C 2.252 178.848 176.600 -0.008 0.000 1.049 17 K CA 2.021 58.290 56.287 -0.031 0.000 0.931 17 K CB -0.163 32.319 32.500 -0.031 0.000 0.714 17 K HN 0.561 nan 8.250 nan 0.000 0.440 18 E N 0.248 120.440 120.200 -0.014 0.000 2.097 18 E HA -0.258 4.092 4.350 0.000 0.000 0.196 18 E C 2.148 178.751 176.600 0.005 0.000 1.000 18 E CA 1.426 57.824 56.400 -0.005 0.000 0.804 18 E CB 0.061 29.756 29.700 -0.008 0.000 0.740 18 E HN 0.203 nan 8.360 nan 0.000 0.454 19 R N -0.158 120.349 120.500 0.011 0.000 2.062 19 R HA 0.003 4.343 4.340 0.000 0.000 0.226 19 R C 2.386 178.718 176.300 0.053 0.000 1.125 19 R CA 0.782 56.898 56.100 0.026 0.000 0.966 19 R CB -0.053 30.271 30.300 0.040 0.000 0.861 19 R HN 0.184 nan 8.270 nan 0.000 0.433 20 L N 0.455 121.728 121.223 0.084 0.000 2.156 20 L HA -0.067 4.273 4.340 0.000 0.000 0.208 20 L C 2.391 179.336 176.870 0.124 0.000 1.095 20 L CA 1.225 56.160 54.840 0.159 0.000 0.770 20 L CB -0.439 41.712 42.059 0.153 0.000 0.914 20 L HN 0.381 nan 8.230 nan 0.000 0.439 21 E N 0.777 121.017 120.200 0.066 0.000 2.209 21 E HA -0.277 4.073 4.350 0.000 0.000 0.196 21 E C 1.963 178.583 176.600 0.033 0.000 0.993 21 E CA 1.250 57.677 56.400 0.044 0.000 0.819 21 E CB 0.204 29.918 29.700 0.023 0.000 0.745 21 E HN 0.211 nan 8.360 nan 0.000 0.477 22 K N 0.090 120.500 120.400 0.018 0.000 2.211 22 K HA -0.038 4.282 4.320 0.000 0.000 0.203 22 K C 1.505 178.089 176.600 -0.026 0.000 1.050 22 K CA 1.058 57.339 56.287 -0.011 0.000 0.945 22 K CB 0.287 32.768 32.500 -0.032 0.000 0.732 22 K HN 0.008 nan 8.250 nan 0.000 0.451 23 K N -1.530 118.864 120.400 -0.009 0.000 2.380 23 K HA 0.317 4.637 4.320 0.000 0.000 0.198 23 K C -0.097 176.579 176.600 0.127 0.000 1.070 23 K CA 0.155 56.417 56.287 -0.042 0.000 1.040 23 K CB 1.649 33.938 32.500 -0.352 0.000 0.903 23 K HN 0.032 nan 8.250 nan 0.000 0.549 24 A N 1.329 124.245 122.820 0.159 0.000 2.593 24 A HA 0.323 4.643 4.320 0.000 0.000 0.290 24 A C -1.511 176.125 177.584 0.087 0.000 1.126 24 A CA -0.642 51.487 52.037 0.154 0.000 0.695 24 A CB 1.347 20.476 19.000 0.214 0.000 1.290 24 A HN 0.099 nan 8.150 nan 0.000 0.414 25 E N 0.676 120.914 120.200 0.064 0.000 2.257 25 E HA 0.448 4.798 4.350 0.000 0.000 0.278 25 E C -1.224 175.400 176.600 0.039 0.000 1.049 25 E CA -0.187 56.238 56.400 0.042 0.000 0.876 25 E CB 0.621 30.339 29.700 0.031 0.000 1.035 25 E HN 0.360 nan 8.360 nan 0.000 0.419 26 V N 7.091 127.024 119.914 0.033 0.000 2.370 26 V HA 0.304 4.424 4.120 0.000 0.000 0.283 26 V C 0.131 176.234 176.094 0.016 0.000 1.023 26 V CA -0.580 61.736 62.300 0.026 0.000 0.857 26 V CB 1.085 32.924 31.823 0.026 0.000 0.985 26 V HN 0.628 nan 8.190 nan 0.000 0.443 27 I N 4.823 125.401 120.570 0.014 0.000 2.331 27 I HA 0.416 4.586 4.170 0.000 0.000 0.292 27 I C 0.676 176.794 176.117 0.002 0.000 0.998 27 I CA -0.112 61.193 61.300 0.008 0.000 1.267 27 I CB 1.880 39.886 38.000 0.011 0.000 1.386 27 I HN 0.703 nan 8.210 nan 0.000 0.476 28 T N 2.962 117.513 114.554 -0.004 0.000 2.902 28 T HA 0.852 5.202 4.350 0.000 0.000 0.283 28 T C -0.371 174.316 174.700 -0.021 0.000 1.009 28 T CA -0.776 61.318 62.100 -0.011 0.000 1.051 28 T CB 1.946 70.808 68.868 -0.010 0.000 0.999 28 T HN 0.685 nan 8.240 nan 0.000 0.474 29 A N 1.098 123.901 122.820 -0.029 0.000 2.435 29 A HA 1.014 5.334 4.320 0.000 0.000 0.304 29 A C 0.018 177.574 177.584 -0.047 0.000 1.064 29 A CA -0.487 51.522 52.037 -0.047 0.000 0.727 29 A CB 1.704 20.662 19.000 -0.070 0.000 1.284 29 A HN 1.581 nan 8.150 nan 0.000 0.415 30 G N -0.107 108.657 108.800 -0.060 0.000 2.559 30 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 30 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 30 G C 0.081 174.907 174.900 -0.123 0.000 1.424 30 G CA -0.619 44.440 45.100 -0.068 0.000 0.786 30 G HN 0.515 nan 8.290 nan 0.000 0.485 31 R N -0.802 119.583 120.500 -0.191 0.000 2.083 31 R HA -0.069 4.271 4.340 0.000 0.000 0.237 31 R C 1.518 177.471 176.300 -0.577 0.000 1.137 31 R CA 1.995 57.835 56.100 -0.433 0.000 0.951 31 R CB -0.210 29.724 30.300 -0.609 0.000 0.851 31 R HN 0.738 nan 8.270 nan 0.000 0.434 32 H N -2.076 116.987 119.070 -0.013 0.000 3.241 32 H HA 0.205 4.761 4.556 0.000 0.000 0.260 32 H C 0.134 175.456 175.328 -0.011 0.000 1.084 32 H CA 0.040 56.082 56.048 -0.011 0.000 1.203 32 H CB 0.742 30.499 29.762 -0.009 0.000 1.524 32 H HN 0.095 nan 8.280 nan 0.000 0.521 33 S N -0.232 115.506 115.700 0.063 0.000 2.627 33 S HA 0.822 5.292 4.470 0.000 0.000 0.283 33 S C 0.146 174.749 174.600 0.005 0.000 1.127 33 S CA -0.384 57.838 58.200 0.037 0.000 0.863 33 S CB 2.914 66.139 63.200 0.043 0.000 1.121 33 S HN 0.615 nan 8.310 nan 0.000 0.479 34 G N 0.614 109.416 108.800 0.002 0.000 2.392 34 G HA2 0.089 4.049 3.960 0.000 0.000 0.677 34 G HA3 0.089 4.049 3.960 0.000 0.000 0.677 34 G C -0.445 174.450 174.900 -0.007 0.000 1.334 34 G CA -0.189 44.907 45.100 -0.007 0.000 0.961 34 G HN 0.591 nan 8.290 nan 0.000 0.616 35 D N -1.227 119.168 120.400 -0.008 0.000 2.182 35 D HA -0.031 4.609 4.640 0.000 0.000 0.201 35 D C 1.585 177.878 176.300 -0.011 0.000 0.986 35 D CA 2.499 56.496 54.000 -0.006 0.000 0.847 35 D CB 0.015 40.813 40.800 -0.003 0.000 0.942 35 D HN 1.140 nan 8.370 nan 0.000 0.467 36 V N -1.915 117.987 119.914 -0.021 0.000 2.925 36 V HA 0.595 4.715 4.120 0.000 0.000 0.311 36 V C -0.272 175.795 176.094 -0.044 0.000 1.104 36 V CA -0.980 61.301 62.300 -0.031 0.000 0.954 36 V CB 1.950 33.750 31.823 -0.038 0.000 1.022 36 V HN 0.011 nan 8.190 nan 0.000 0.427 37 T N 0.710 115.234 114.554 -0.049 0.000 2.867 37 T HA 0.799 5.149 4.350 0.000 0.000 0.282 37 T C -0.528 174.120 174.700 -0.087 0.000 1.000 37 T CA -0.717 61.342 62.100 -0.068 0.000 1.042 37 T CB 1.717 70.548 68.868 -0.062 0.000 0.973 37 T HN 1.461 nan 8.240 nan 0.000 0.465 38 V N 1.371 121.220 119.914 -0.108 0.000 2.888 38 V HA 0.536 4.656 4.120 0.000 0.000 0.309 38 V C -1.769 174.254 176.094 -0.117 0.000 1.114 38 V CA -0.836 61.397 62.300 -0.113 0.000 0.940 38 V CB 2.206 33.949 31.823 -0.133 0.000 1.021 38 V HN 1.093 nan 8.190 nan 0.000 0.426 39 D N 4.788 125.128 120.400 -0.099 0.000 2.427 39 D HA 0.306 4.946 4.640 0.000 0.000 0.226 39 D C 1.111 177.371 176.300 -0.068 0.000 1.076 39 D CA -0.327 53.620 54.000 -0.088 0.000 0.849 39 D CB 1.267 42.024 40.800 -0.072 0.000 1.052 39 D HN 0.606 nan 8.370 nan 0.000 0.515 40 I N 1.233 121.766 120.570 -0.063 0.000 2.830 40 I HA -0.039 4.132 4.170 0.000 0.000 0.263 40 I C 1.536 177.630 176.117 -0.038 0.000 1.230 40 I CA 0.900 62.170 61.300 -0.050 0.000 1.480 40 I CB -0.411 37.564 38.000 -0.041 0.000 1.095 40 I HN 0.287 nan 8.210 nan 0.000 0.455 41 T N -1.676 112.857 114.554 -0.035 0.000 3.118 41 T HA 0.008 4.358 4.350 0.000 0.000 0.260 41 T C 0.813 175.498 174.700 -0.026 0.000 1.139 41 T CA 0.080 62.163 62.100 -0.029 0.000 1.085 41 T CB -0.524 68.331 68.868 -0.022 0.000 0.934 41 T HN 0.409 nan 8.240 nan 0.000 0.518 42 N N 1.307 119.990 118.700 -0.028 0.000 2.518 42 N HA 0.250 4.990 4.740 0.000 0.000 0.254 42 N C 1.095 176.595 175.510 -0.017 0.000 0.979 42 N CA -0.660 52.377 53.050 -0.021 0.000 0.930 42 N CB 1.468 39.941 38.487 -0.023 0.000 1.152 42 N HN 0.468 nan 8.380 nan 0.000 0.505 43 I N 0.082 120.646 120.570 -0.009 0.000 2.361 43 I HA -0.126 4.044 4.170 0.000 0.000 0.251 43 I C 0.801 176.924 176.117 0.011 0.000 1.133 43 I CA 1.186 62.488 61.300 0.003 0.000 1.413 43 I CB 0.093 38.097 38.000 0.007 0.000 1.073 43 I HN 0.203 nan 8.210 nan 0.000 0.424 44 D N 1.090 121.492 120.400 0.005 0.000 2.144 44 D HA -0.174 4.466 4.640 0.000 0.000 0.200 44 D C 2.356 178.656 176.300 0.000 0.000 0.978 44 D CA 1.717 55.721 54.000 0.007 0.000 0.833 44 D CB -0.034 40.768 40.800 0.004 0.000 0.961 44 D HN 0.447 nan 8.370 nan 0.000 0.470 45 S N 0.220 115.911 115.700 -0.015 0.000 2.368 45 S HA -0.116 4.354 4.470 0.000 0.000 0.225 45 S C 2.166 176.736 174.600 -0.050 0.000 1.030 45 S CA 0.651 58.831 58.200 -0.033 0.000 0.999 45 S CB -0.201 62.972 63.200 -0.044 0.000 0.844 45 S HN 0.171 nan 8.310 nan 0.000 0.459 46 I N 1.018 121.562 120.570 -0.044 0.000 2.202 46 I HA -0.173 3.997 4.170 0.000 0.000 0.242 46 I C 2.582 178.696 176.117 -0.006 0.000 1.091 46 I CA 1.242 62.497 61.300 -0.075 0.000 1.368 46 I CB -0.315 37.675 38.000 -0.017 0.000 1.058 46 I HN 0.270 nan 8.210 nan 0.000 0.410 47 K N 0.530 120.974 120.400 0.074 0.000 2.063 47 K HA -0.144 4.176 4.320 0.000 0.000 0.208 47 K C 1.414 178.069 176.600 0.093 0.000 1.048 47 K CA 0.877 57.242 56.287 0.129 0.000 0.928 47 K CB -0.135 32.416 32.500 0.086 0.000 0.713 47 K HN 0.120 nan 8.250 nan 0.000 0.442 51 E N 1.030 121.330 120.200 0.168 0.000 2.097 51 E HA -0.276 4.074 4.350 0.000 0.000 0.196 51 E C 1.530 178.170 176.600 0.067 0.000 1.000 51 E CA 2.213 58.669 56.400 0.094 0.000 0.804 51 E CB 0.085 29.824 29.700 0.065 0.000 0.740 51 E HN 0.606 nan 8.360 nan 0.000 0.454 52 Q N -0.241 119.590 119.800 0.053 0.000 2.049 52 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 52 Q C 2.495 178.518 176.000 0.038 0.000 0.971 52 Q CA 1.689 57.511 55.803 0.032 0.000 0.833 52 Q CB 0.022 28.767 28.738 0.012 0.000 0.896 52 Q HN 0.392 nan 8.270 nan 0.000 0.434 53 V N -1.812 118.134 119.914 0.052 0.000 2.667 53 V HA 0.142 4.262 4.120 0.000 0.000 0.252 53 V C 1.005 177.136 176.094 0.062 0.000 1.065 53 V CA 1.268 63.600 62.300 0.054 0.000 1.083 53 V CB -1.022 30.836 31.823 0.058 0.000 0.692 53 V HN 0.490 nan 8.190 nan 0.000 0.468 54 G N 0.612 109.460 108.800 0.080 0.000 2.645 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 54 G C -0.328 174.602 174.900 0.051 0.000 1.331 54 G CA 0.108 45.242 45.100 0.057 0.000 0.890 54 G HN 0.775 nan 8.290 nan 0.000 0.572 55 K N 0.277 120.689 120.400 0.020 0.000 2.350 55 K HA 0.463 4.783 4.320 0.000 0.000 0.279 55 K C 0.650 177.248 176.600 -0.003 0.000 1.027 55 K CA 0.295 56.580 56.287 -0.003 0.000 0.969 55 K CB 1.481 33.971 32.500 -0.016 0.000 0.954 55 K HN 1.252 nan 8.250 nan 0.000 0.474 56 V N -1.322 118.579 119.914 -0.021 0.000 3.158 56 V HA 0.307 4.427 4.120 0.000 0.000 0.311 56 V C 0.125 176.177 176.094 -0.070 0.000 1.181 56 V CA -0.749 61.534 62.300 -0.028 0.000 1.054 56 V CB 2.031 33.852 31.823 -0.003 0.000 1.085 56 V HN 0.665 nan 8.190 nan 0.000 0.446 57 D N 0.866 121.221 120.400 -0.075 0.000 2.301 57 D HA 0.402 5.042 4.640 0.000 0.000 0.206 57 D C 0.635 176.840 176.300 -0.157 0.000 0.979 57 D CA 1.622 55.558 54.000 -0.106 0.000 0.874 57 D CB 1.190 41.938 40.800 -0.087 0.000 0.968 57 D HN 0.955 nan 8.370 nan 0.000 0.510 58 A N 0.529 123.262 122.820 -0.145 0.000 2.520 58 A HA 0.633 4.953 4.320 0.000 0.000 0.298 58 A C -1.211 176.311 177.584 -0.104 0.000 1.051 58 A CA -0.560 51.377 52.037 -0.167 0.000 0.690 58 A CB 1.506 20.407 19.000 -0.165 0.000 1.281 58 A HN 0.002 nan 8.150 nan 0.000 0.402 59 I N 1.929 122.428 120.570 -0.118 0.000 2.389 59 I HA 0.477 4.647 4.170 0.000 0.000 0.288 59 I C -0.887 175.319 176.117 0.149 0.000 0.999 59 I CA -0.829 60.500 61.300 0.047 0.000 1.129 59 I CB 1.941 40.019 38.000 0.130 0.000 1.288 59 I HN 0.309 nan 8.210 nan 0.000 0.444 60 V N 4.841 124.846 119.914 0.153 0.000 2.444 60 V HA 0.319 4.439 4.120 0.000 0.000 0.294 60 V C -0.046 176.163 176.094 0.190 0.000 1.022 60 V CA -0.526 61.897 62.300 0.206 0.000 0.850 60 V CB 1.824 33.761 31.823 0.190 0.000 0.992 60 V HN 0.754 nan 8.190 nan 0.000 0.426 61 S N 4.058 119.903 115.700 0.242 0.000 2.420 61 S HA 0.644 5.114 4.470 0.000 0.000 0.313 61 S C 0.478 175.210 174.600 0.219 0.000 1.079 61 S CA 0.099 58.410 58.200 0.185 0.000 1.104 61 S CB 1.052 64.351 63.200 0.166 0.000 0.969 61 S HN 1.027 nan 8.310 nan 0.000 0.471 62 A N 4.479 127.363 122.820 0.107 0.000 2.827 62 A HA 0.502 4.822 4.320 0.000 0.000 0.300 62 A C 0.589 178.208 177.584 0.058 0.000 1.237 62 A CA -0.426 51.654 52.037 0.071 0.000 0.964 62 A CB -0.433 18.497 19.000 -0.118 0.000 1.143 62 A HN 0.795 nan 8.150 nan 0.000 0.554 63 T N -3.262 111.334 114.554 0.070 0.000 2.807 63 T HA 0.841 5.191 4.350 0.000 0.000 0.277 63 T C 0.118 174.853 174.700 0.058 0.000 1.006 63 T CA -0.601 61.528 62.100 0.048 0.000 1.006 63 T CB 1.718 70.600 68.868 0.024 0.000 1.274 63 T HN 1.728 nan 8.240 nan 0.000 0.569 64 G N 0.114 108.941 108.800 0.044 0.000 3.101 64 G HA2 0.328 4.288 3.960 0.000 0.000 0.672 64 G HA3 0.328 4.288 3.960 0.000 0.000 0.672 64 G C -0.784 174.151 174.900 0.058 0.000 1.331 64 G CA -0.884 44.242 45.100 0.044 0.000 0.925 64 G HN 0.777 nan 8.290 nan 0.000 0.596 65 S N 0.105 115.835 115.700 0.049 0.000 2.525 65 S HA 0.927 5.397 4.470 0.000 0.000 0.290 65 S C 0.508 175.149 174.600 0.068 0.000 1.152 65 S CA 0.149 58.391 58.200 0.070 0.000 1.072 65 S CB 1.777 65.009 63.200 0.054 0.000 1.027 65 S HN 1.936 nan 8.310 nan 0.000 0.500 66 A N 2.000 124.890 122.820 0.116 0.000 2.435 66 A HA 0.747 5.067 4.320 0.000 0.000 0.304 66 A C -0.123 177.514 177.584 0.088 0.000 1.064 66 A CA -0.733 51.329 52.037 0.041 0.000 0.727 66 A CB 0.983 19.952 19.000 -0.052 0.000 1.284 66 A HN 0.593 nan 8.150 nan 0.000 0.415 67 T N 1.692 116.236 114.554 -0.017 0.000 2.884 67 T HA 0.459 4.809 4.350 0.000 0.000 0.298 67 T C -0.969 173.670 174.700 -0.101 0.000 0.998 67 T CA 0.949 63.060 62.100 0.019 0.000 1.124 67 T CB -0.391 68.468 68.868 -0.016 0.000 0.931 67 T HN 0.287 nan 8.240 nan 0.000 0.531 68 F N 2.406 122.310 119.950 -0.077 0.000 2.375 68 F HA 0.559 5.086 4.527 0.000 0.000 0.361 68 F C 0.564 176.317 175.800 -0.079 0.000 1.117 68 F CA -0.555 57.380 58.000 -0.108 0.000 1.037 68 F CB 1.630 40.512 39.000 -0.197 0.000 1.192 68 F HN 0.477 nan 8.300 nan 0.000 0.452 69 S N 4.752 120.475 115.700 0.038 0.000 2.535 69 S HA 0.642 5.112 4.470 0.000 0.000 0.272 69 S C -3.137 171.469 174.600 0.010 0.000 1.149 69 S CA -1.545 56.673 58.200 0.030 0.000 0.888 69 S CB 1.801 65.006 63.200 0.008 0.000 1.110 69 S HN 0.143 nan 8.310 nan 0.000 0.463 70 P HA 0.090 nan 4.420 nan 0.000 0.266 70 P C 0.973 178.270 177.300 -0.004 0.000 1.193 70 P CA -0.363 62.745 63.100 0.013 0.000 0.770 70 P CB 0.377 32.089 31.700 0.020 0.000 0.836 71 L N 3.926 125.142 121.223 -0.011 0.000 2.013 71 L HA -0.195 4.145 4.340 0.000 0.000 0.212 71 L C 2.060 178.923 176.870 -0.011 0.000 1.073 71 L CA 2.806 57.636 54.840 -0.017 0.000 0.753 71 L CB -1.788 40.261 42.059 -0.016 0.000 0.890 71 L HN 0.507 nan 8.230 nan 0.000 0.432 72 T N -4.043 110.507 114.554 -0.005 0.000 3.051 72 T HA -0.068 4.282 4.350 0.000 0.000 0.269 72 T C 1.373 176.072 174.700 -0.002 0.000 1.127 72 T CA 1.073 63.171 62.100 -0.003 0.000 1.107 72 T CB -0.363 68.504 68.868 -0.001 0.000 0.898 72 T HN 0.393 nan 8.240 nan 0.000 0.517 73 E N 0.169 120.369 120.200 -0.001 0.000 2.498 73 E HA 0.276 4.626 4.350 0.000 0.000 0.203 73 E C 0.051 176.648 176.600 -0.004 0.000 1.013 73 E CA -0.224 56.176 56.400 0.001 0.000 0.927 73 E CB 0.278 29.982 29.700 0.007 0.000 1.012 73 E HN 0.418 nan 8.360 nan 0.000 0.482 74 L N 2.878 124.095 121.223 -0.010 0.000 2.342 74 L HA 0.130 4.470 4.340 0.000 0.000 0.285 74 L C 0.228 177.089 176.870 -0.015 0.000 1.095 74 L CA 0.022 54.851 54.840 -0.017 0.000 0.843 74 L CB 0.378 42.418 42.059 -0.030 0.000 1.201 74 L HN -0.083 nan 8.230 nan 0.000 0.445 75 T N 2.416 116.962 114.554 -0.012 0.000 2.918 75 T HA 0.451 4.801 4.350 0.000 0.000 0.283 75 T C -1.798 172.894 174.700 -0.014 0.000 1.001 75 T CA -1.720 60.373 62.100 -0.011 0.000 1.041 75 T CB 1.067 69.931 68.868 -0.007 0.000 1.028 75 T HN 0.392 nan 8.240 nan 0.000 0.511 76 P HA -0.167 nan 4.420 nan 0.000 0.216 76 P C 1.646 178.938 177.300 -0.014 0.000 1.150 76 P CA 1.089 64.180 63.100 -0.014 0.000 0.843 76 P CB 0.062 31.755 31.700 -0.012 0.000 0.787 77 E N 0.565 120.759 120.200 -0.010 0.000 2.106 77 E HA -0.174 4.176 4.350 0.000 0.000 0.192 77 E C 1.666 178.261 176.600 -0.009 0.000 0.984 77 E CA 1.273 57.668 56.400 -0.009 0.000 0.806 77 E CB -0.871 28.825 29.700 -0.006 0.000 0.750 77 E HN 0.334 nan 8.360 nan 0.000 0.458 78 K N 0.822 121.216 120.400 -0.009 0.000 2.057 78 K HA -0.051 4.269 4.320 0.000 0.000 0.206 78 K C 2.153 178.742 176.600 -0.018 0.000 1.050 78 K CA 0.966 57.247 56.287 -0.009 0.000 0.935 78 K CB -0.200 32.295 32.500 -0.008 0.000 0.715 78 K HN 0.151 nan 8.250 nan 0.000 0.439 79 N N 0.778 119.463 118.700 -0.025 0.000 2.309 79 N HA -0.131 4.609 4.740 0.000 0.000 0.182 79 N C 1.681 177.173 175.510 -0.030 0.000 1.018 79 N CA 0.720 53.749 53.050 -0.034 0.000 0.876 79 N CB 0.073 38.539 38.487 -0.035 0.000 0.972 79 N HN 0.148 nan 8.380 nan 0.000 0.434 80 A N 0.936 123.743 122.820 -0.022 0.000 2.019 80 A HA -0.107 4.213 4.320 0.000 0.000 0.219 80 A C 2.344 179.917 177.584 -0.019 0.000 1.164 80 A CA 1.453 53.478 52.037 -0.020 0.000 0.644 80 A CB -0.808 18.183 19.000 -0.016 0.000 0.805 80 A HN 0.308 nan 8.150 nan 0.000 0.449 81 V N -0.684 119.221 119.914 -0.014 0.000 2.295 81 V HA -0.208 3.912 4.120 0.000 0.000 0.246 81 V C 2.185 178.272 176.094 -0.012 0.000 1.049 81 V CA 3.194 65.489 62.300 -0.008 0.000 1.024 81 V CB -1.492 30.333 31.823 0.003 0.000 0.648 81 V HN 0.517 nan 8.190 nan 0.000 0.447 82 T N 1.283 115.824 114.554 -0.021 0.000 2.684 82 T HA -0.162 4.188 4.350 0.000 0.000 0.267 82 T C 1.869 176.550 174.700 -0.032 0.000 1.036 82 T CA 2.429 64.510 62.100 -0.030 0.000 1.148 82 T CB -0.528 68.307 68.868 -0.056 0.000 0.863 82 T HN 0.537 nan 8.240 nan 0.000 0.436 83 I N 1.913 122.461 120.570 -0.035 0.000 2.194 83 I HA -0.221 3.949 4.170 0.000 0.000 0.246 83 I C 2.755 178.848 176.117 -0.040 0.000 1.093 83 I CA 1.726 63.002 61.300 -0.039 0.000 1.355 83 I CB -0.498 37.481 38.000 -0.036 0.000 1.046 83 I HN 0.361 nan 8.210 nan 0.000 0.413 84 S N -1.706 113.975 115.700 -0.032 0.000 2.527 84 S HA -0.016 4.454 4.470 0.000 0.000 0.222 84 S C 1.628 176.210 174.600 -0.031 0.000 0.985 84 S CA 0.811 58.992 58.200 -0.032 0.000 0.921 84 S CB 0.273 63.459 63.200 -0.024 0.000 0.772 84 S HN 0.407 nan 8.310 nan 0.000 0.529 85 S N 1.071 116.756 115.700 -0.024 0.000 3.128 85 S HA 0.309 4.779 4.470 0.000 0.000 0.171 85 S C 1.553 176.144 174.600 -0.014 0.000 0.707 85 S CA 0.180 58.371 58.200 -0.016 0.000 0.851 85 S CB -0.252 62.947 63.200 -0.001 0.000 0.872 85 S HN 0.251 nan 8.310 nan 0.000 0.724 86 K N 1.561 121.961 120.400 -0.001 0.000 2.089 86 K HA -0.052 4.268 4.320 0.000 0.000 0.210 86 K C 1.961 178.553 176.600 -0.013 0.000 1.048 86 K CA 1.882 58.175 56.287 0.009 0.000 0.926 86 K CB -0.902 31.610 32.500 0.021 0.000 0.714 86 K HN 0.457 nan 8.250 nan 0.000 0.448 87 L N -1.709 119.494 121.223 -0.034 0.000 2.117 87 L HA 0.134 4.474 4.340 0.000 0.000 0.200 87 L C 2.125 178.936 176.870 -0.098 0.000 1.110 87 L CA 1.398 56.203 54.840 -0.058 0.000 0.774 87 L CB -0.896 41.131 42.059 -0.054 0.000 0.934 87 L HN 0.299 nan 8.230 nan 0.000 0.456 88 G N -0.994 107.752 108.800 -0.091 0.000 2.408 88 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 88 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 88 G C 1.393 176.229 174.900 -0.107 0.000 1.150 88 G CA 0.594 45.626 45.100 -0.114 0.000 0.776 88 G HN 0.591 nan 8.290 nan 0.000 0.542 89 G N 0.267 109.025 108.800 -0.071 0.000 2.433 89 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 89 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 89 G C 1.760 176.628 174.900 -0.054 0.000 1.186 89 G CA 0.997 46.066 45.100 -0.052 0.000 0.779 89 G HN 0.469 nan 8.290 nan 0.000 0.543 90 Q N -0.283 119.487 119.800 -0.050 0.000 2.124 90 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 90 Q C 2.667 178.605 176.000 -0.103 0.000 0.977 90 Q CA 0.961 56.744 55.803 -0.035 0.000 0.850 90 Q CB -0.179 28.554 28.738 -0.008 0.000 0.901 90 Q HN 0.538 nan 8.270 nan 0.000 0.429 91 I N 1.038 121.476 120.570 -0.220 0.000 2.315 91 I HA -0.246 3.924 4.170 0.000 0.000 0.248 91 I C 1.623 177.541 176.117 -0.331 0.000 1.117 91 I CA 0.661 61.680 61.300 -0.468 0.000 1.404 91 I CB -0.267 37.283 38.000 -0.750 0.000 1.071 91 I HN 0.183 nan 8.210 nan 0.000 0.419 92 N N 0.905 119.493 118.700 -0.186 0.000 2.309 92 N HA -0.089 4.652 4.740 0.000 0.000 0.182 92 N C 1.886 177.403 175.510 0.012 0.000 1.018 92 N CA 0.992 53.991 53.050 -0.085 0.000 0.876 92 N CB -0.275 38.181 38.487 -0.051 0.000 0.972 92 N HN 0.343 nan 8.380 nan 0.000 0.434 93 L N -0.046 121.197 121.223 0.032 0.000 2.131 93 L HA -0.116 4.224 4.340 0.000 0.000 0.210 93 L C 1.931 178.922 176.870 0.201 0.000 1.092 93 L CA 0.671 55.627 54.840 0.193 0.000 0.759 93 L CB -0.170 41.988 42.059 0.166 0.000 0.903 93 L HN 0.004 nan 8.230 nan 0.000 0.435 94 V N -0.401 119.450 119.914 -0.105 0.000 2.331 94 V HA -0.197 3.923 4.120 0.000 0.000 0.242 94 V C 2.261 178.246 176.094 -0.182 0.000 1.034 94 V CA 1.160 63.165 62.300 -0.492 0.000 1.027 94 V CB -0.297 31.229 31.823 -0.494 0.000 0.667 94 V HN 0.300 nan 8.190 nan 0.000 0.457 95 L N -0.439 120.744 121.223 -0.066 0.000 2.131 95 L HA -0.143 4.197 4.340 0.000 0.000 0.210 95 L C 2.132 179.012 176.870 0.017 0.000 1.092 95 L CA 1.464 56.304 54.840 -0.001 0.000 0.759 95 L CB -0.415 41.636 42.059 -0.013 0.000 0.903 95 L HN 0.314 nan 8.230 nan 0.000 0.435 96 L N -1.329 119.924 121.223 0.050 0.000 2.585 96 L HA 0.159 4.499 4.340 0.000 0.000 0.226 96 L C 2.058 178.862 176.870 -0.110 0.000 1.113 96 L CA 0.310 55.192 54.840 0.070 0.000 0.876 96 L CB -0.098 42.077 42.059 0.193 0.000 1.072 96 L HN 0.177 nan 8.230 nan 0.000 0.468 97 G N -0.667 108.040 108.800 -0.155 0.000 3.044 97 G HA2 0.101 4.061 3.960 0.000 0.000 0.223 97 G HA3 0.101 4.061 3.960 0.000 0.000 0.223 97 G C 1.423 176.267 174.900 -0.092 0.000 1.123 97 G CA -0.176 44.593 45.100 -0.551 0.000 0.765 97 G HN 0.144 nan 8.290 nan 0.000 0.546 98 I N 1.174 121.816 120.570 0.119 0.000 2.208 98 I HA -0.148 4.022 4.170 0.000 0.000 0.245 98 I C 1.632 177.745 176.117 -0.007 0.000 1.097 98 I CA 1.123 62.526 61.300 0.172 0.000 1.363 98 I CB -0.004 38.079 38.000 0.138 0.000 1.051 98 I HN 0.001 nan 8.210 nan 0.000 0.413 99 D N 0.200 120.562 120.400 -0.063 0.000 2.363 99 D HA -0.043 4.597 4.640 0.000 0.000 0.226 99 D C 1.889 178.127 176.300 -0.104 0.000 1.020 99 D CA 0.631 54.589 54.000 -0.069 0.000 0.892 99 D CB 0.124 40.894 40.800 -0.050 0.000 0.900 99 D HN 0.146 nan 8.370 nan 0.000 0.531 100 S N -0.382 115.207 115.700 -0.185 0.000 2.575 100 S HA 0.183 4.653 4.470 0.000 0.000 0.215 100 S C 0.791 175.308 174.600 -0.140 0.000 0.966 100 S CA -0.207 57.892 58.200 -0.168 0.000 0.911 100 S CB 0.720 63.745 63.200 -0.291 0.000 0.780 100 S HN 0.184 nan 8.310 nan 0.000 0.514 101 L N 2.653 123.778 121.223 -0.162 0.000 2.295 101 L HA 0.371 4.711 4.340 0.000 0.000 0.285 101 L C -0.136 176.665 176.870 -0.115 0.000 1.035 101 L CA -0.793 53.938 54.840 -0.183 0.000 0.806 101 L CB 0.842 42.719 42.059 -0.302 0.000 1.214 101 L HN 0.089 nan 8.230 nan 0.000 0.426 102 N N 1.775 120.417 118.700 -0.096 0.000 2.381 102 N HA -0.014 4.726 4.740 0.000 0.000 0.241 102 N C -0.569 174.901 175.510 -0.067 0.000 1.279 102 N CA -0.236 52.775 53.050 -0.066 0.000 0.896 102 N CB 0.394 38.848 38.487 -0.054 0.000 1.118 102 N HN 0.439 nan 8.380 nan 0.000 0.438 103 D N 1.320 121.693 120.400 -0.045 0.000 2.548 103 D HA -0.053 4.587 4.640 0.000 0.000 0.231 103 D C 0.564 176.838 176.300 -0.043 0.000 1.142 103 D CA 0.768 54.746 54.000 -0.037 0.000 0.866 103 D CB 0.258 41.043 40.800 -0.024 0.000 1.190 103 D HN 0.408 nan 8.370 nan 0.000 0.469 104 K N -0.687 119.689 120.400 -0.040 0.000 3.209 104 K HA -0.144 4.176 4.320 0.000 0.000 0.289 104 K C 0.808 177.369 176.600 -0.064 0.000 1.191 104 K CA 0.719 56.982 56.287 -0.039 0.000 0.851 104 K CB -1.895 30.590 32.500 -0.026 0.000 1.242 104 K HN 0.594 nan 8.250 nan 0.000 0.480 105 G N 1.091 109.835 108.800 -0.094 0.000 2.653 105 G HA2 0.436 4.396 3.960 0.000 0.000 0.265 105 G HA3 0.436 4.396 3.960 0.000 0.000 0.265 105 G C -0.051 174.750 174.900 -0.165 0.000 1.237 105 G CA 0.255 45.265 45.100 -0.149 0.000 0.946 105 G HN 0.359 nan 8.290 nan 0.000 0.522 106 S N -1.599 113.962 115.700 -0.231 0.000 2.546 106 S HA 0.701 5.171 4.470 0.000 0.000 0.274 106 S C -1.321 173.106 174.600 -0.290 0.000 1.121 106 S CA -0.863 57.230 58.200 -0.180 0.000 0.887 106 S CB 1.654 64.802 63.200 -0.086 0.000 1.094 106 S HN 0.337 nan 8.310 nan 0.000 0.474 107 F N 1.174 121.135 119.950 0.018 0.000 2.421 107 F HA 0.649 5.176 4.527 0.000 0.000 0.337 107 F C 0.637 176.467 175.800 0.049 0.000 1.105 107 F CA -0.235 57.796 58.000 0.051 0.000 1.049 107 F CB 2.389 41.429 39.000 0.066 0.000 1.139 107 F HN 0.631 nan 8.300 nan 0.000 0.479 108 T N 4.773 119.492 114.554 0.275 0.000 2.841 108 T HA 0.642 4.992 4.350 0.000 0.000 0.285 108 T C -1.000 173.830 174.700 0.218 0.000 0.991 108 T CA -0.563 61.649 62.100 0.186 0.000 0.966 108 T CB 1.405 70.373 68.868 0.166 0.000 0.962 108 T HN 0.085 nan 8.240 nan 0.000 0.438 109 L N 2.190 123.493 121.223 0.133 0.000 2.323 109 L HA 0.692 5.032 4.340 0.000 0.000 0.265 109 L C 0.446 177.384 176.870 0.113 0.000 1.012 109 L CA -0.564 54.366 54.840 0.150 0.000 0.820 109 L CB 1.903 44.032 42.059 0.117 0.000 1.334 109 L HN 0.632 nan 8.230 nan 0.000 0.427 110 T N 0.538 115.192 114.554 0.167 0.000 2.794 110 T HA 0.635 4.985 4.350 0.000 0.000 0.280 110 T C 0.505 175.281 174.700 0.126 0.000 0.987 110 T CA -0.325 61.884 62.100 0.182 0.000 0.993 110 T CB 1.397 70.434 68.868 0.283 0.000 0.939 110 T HN 0.842 nan 8.240 nan 0.000 0.449 111 T N 0.555 115.176 114.554 0.112 0.000 1.744 111 T HA 0.880 5.230 4.350 0.000 0.000 0.186 111 T C 0.489 175.279 174.700 0.150 0.000 0.723 111 T CA -0.082 62.085 62.100 0.111 0.000 1.264 111 T CB 0.612 69.534 68.868 0.090 0.000 3.334 111 T HN 1.019 nan 8.240 nan 0.000 0.421 112 G N -0.168 108.741 108.800 0.181 0.000 2.358 112 G HA2 0.405 4.365 3.960 0.000 0.000 0.303 112 G HA3 0.405 4.365 3.960 0.000 0.000 0.303 112 G C -0.993 174.049 174.900 0.236 0.000 1.537 112 G CA -0.550 44.686 45.100 0.226 0.000 0.928 112 G HN 0.889 nan 8.290 nan 0.000 0.656 117 D N 2.127 122.547 120.400 0.034 0.000 2.400 117 D HA 0.208 4.848 4.640 0.000 0.000 0.272 117 D C -2.665 173.755 176.300 0.201 0.000 1.220 117 D CA -1.697 52.347 54.000 0.073 0.000 0.897 117 D CB 1.147 41.953 40.800 0.010 0.000 1.134 117 D HN -0.087 nan 8.370 nan 0.000 0.507 118 P HA 0.368 nan 4.420 nan 0.000 0.275 118 P C -0.013 177.359 177.300 0.121 0.000 1.228 118 P CA -0.468 62.695 63.100 0.106 0.000 0.786 118 P CB 1.168 32.898 31.700 0.050 0.000 0.927 119 I N -1.553 119.037 120.570 0.034 0.000 2.892 119 I HA 0.519 4.689 4.170 0.000 0.000 0.306 119 I C -0.248 175.846 176.117 -0.039 0.000 1.078 119 I CA -1.641 59.643 61.300 -0.028 0.000 1.032 119 I CB 1.777 39.627 38.000 -0.251 0.000 1.229 119 I HN -0.052 nan 8.210 nan 0.000 0.435 120 V N 4.054 123.957 119.914 -0.017 0.000 2.673 120 V HA 0.044 4.164 4.120 0.000 0.000 0.303 120 V C 0.748 176.849 176.094 0.011 0.000 1.046 120 V CA 0.505 62.806 62.300 0.001 0.000 1.126 120 V CB 0.166 32.000 31.823 0.019 0.000 0.934 120 V HN 1.059 nan 8.190 nan 0.000 0.487 121 Q N 1.835 121.637 119.800 0.003 0.000 2.342 121 Q HA -0.193 4.147 4.340 0.000 0.000 0.196 121 Q C 1.349 177.275 176.000 -0.124 0.000 0.629 121 Q CA 1.028 56.831 55.803 0.001 0.000 1.365 121 Q CB -1.750 27.051 28.738 0.106 0.000 1.406 121 Q HN 1.072 nan 8.270 nan 0.000 0.840 122 G N -0.336 108.377 108.800 -0.145 0.000 3.088 122 G HA2 0.360 4.320 3.960 0.000 0.000 0.217 122 G HA3 0.360 4.320 3.960 0.000 0.000 0.217 122 G C 1.217 175.978 174.900 -0.231 0.000 1.159 122 G CA 0.640 45.585 45.100 -0.257 0.000 0.760 122 G HN 0.424 nan 8.290 nan 0.000 0.550 123 A N 0.557 123.279 122.820 -0.163 0.000 1.972 123 A HA 0.021 4.341 4.320 0.000 0.000 0.219 123 A C 2.511 180.014 177.584 -0.135 0.000 1.169 123 A CA 2.074 54.042 52.037 -0.114 0.000 0.635 123 A CB -0.422 18.533 19.000 -0.075 0.000 0.810 123 A HN 0.359 nan 8.150 nan 0.000 0.446 124 S N -0.681 114.903 115.700 -0.193 0.000 2.371 124 S HA 0.058 4.528 4.470 0.000 0.000 0.224 124 S C 2.221 176.703 174.600 -0.196 0.000 1.029 124 S CA 1.287 59.380 58.200 -0.178 0.000 0.978 124 S CB -0.409 62.679 63.200 -0.187 0.000 0.833 124 S HN 0.760 nan 8.310 nan 0.000 0.466 125 A N 1.900 124.528 122.820 -0.320 0.000 1.877 125 A HA 0.351 4.671 4.320 0.000 0.000 0.216 125 A C 1.496 179.013 177.584 -0.112 0.000 1.186 125 A CA 1.322 53.206 52.037 -0.254 0.000 0.620 125 A CB -1.444 17.308 19.000 -0.414 0.000 0.822 125 A HN 0.731 nan 8.150 nan 0.000 0.443 129 N N 1.524 120.235 118.700 0.018 0.000 2.120 129 N HA -0.076 4.664 4.740 0.000 0.000 0.188 129 N C 1.794 177.332 175.510 0.046 0.000 1.024 129 N CA 2.027 55.105 53.050 0.046 0.000 0.852 129 N CB -0.675 37.851 38.487 0.066 0.000 1.003 129 N HN 0.565 nan 8.380 nan 0.000 0.424 130 G N 0.419 109.239 108.800 0.035 0.000 2.418 130 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 130 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 130 G C 1.646 176.568 174.900 0.036 0.000 1.158 130 G CA 1.201 46.322 45.100 0.034 0.000 0.771 130 G HN 0.463 nan 8.290 nan 0.000 0.545 131 A N 0.128 122.965 122.820 0.027 0.000 1.877 131 A HA 0.066 4.386 4.320 0.000 0.000 0.216 131 A C 2.597 180.221 177.584 0.067 0.000 1.186 131 A CA 1.939 53.995 52.037 0.032 0.000 0.620 131 A CB -0.683 18.317 19.000 -0.001 0.000 0.822 131 A HN 0.268 nan 8.150 nan 0.000 0.443 132 V N -0.159 119.787 119.914 0.054 0.000 2.453 132 V HA -0.187 3.933 4.120 0.000 0.000 0.247 132 V C 2.700 178.862 176.094 0.113 0.000 1.048 132 V CA 2.285 64.636 62.300 0.085 0.000 1.049 132 V CB -1.271 30.579 31.823 0.046 0.000 0.672 132 V HN 0.615 nan 8.190 nan 0.000 0.457 133 T N 0.850 115.445 114.554 0.068 0.000 2.652 133 T HA -0.209 4.141 4.350 0.000 0.000 0.267 133 T C 2.073 176.793 174.700 0.033 0.000 1.039 133 T CA 1.883 64.006 62.100 0.039 0.000 1.153 133 T CB -0.455 68.431 68.868 0.030 0.000 0.863 133 T HN 0.569 nan 8.240 nan 0.000 0.428 134 A N 0.773 123.624 122.820 0.051 0.000 1.929 134 A HA 0.062 4.382 4.320 0.000 0.000 0.216 134 A C 2.023 179.632 177.584 0.042 0.000 1.176 134 A CA 1.120 53.177 52.037 0.034 0.000 0.628 134 A CB -0.913 18.111 19.000 0.040 0.000 0.816 134 A HN 0.475 nan 8.150 nan 0.000 0.444 135 F N 1.233 121.160 119.950 -0.039 0.000 2.095 135 F HA -0.116 4.411 4.527 0.000 0.000 0.298 135 F C 2.459 178.223 175.800 -0.060 0.000 1.104 135 F CA 1.486 59.456 58.000 -0.049 0.000 1.232 135 F CB -0.470 38.497 39.000 -0.055 0.000 0.987 135 F HN 0.232 nan 8.300 nan 0.000 0.475 136 A N 0.070 122.857 122.820 -0.057 0.000 1.930 136 A HA -0.200 4.120 4.320 0.000 0.000 0.217 136 A C 2.290 179.755 177.584 -0.198 0.000 1.175 136 A CA 1.727 53.669 52.037 -0.158 0.000 0.627 136 A CB -0.843 18.154 19.000 -0.006 0.000 0.815 136 A HN 0.508 nan 8.150 nan 0.000 0.443 137 K N -0.552 119.764 120.400 -0.140 0.000 2.057 137 K HA -0.117 4.203 4.320 0.000 0.000 0.207 137 K C 2.317 178.825 176.600 -0.152 0.000 1.049 137 K CA 1.591 57.802 56.287 -0.126 0.000 0.931 137 K CB -0.214 32.235 32.500 -0.085 0.000 0.714 137 K HN 0.392 nan 8.250 nan 0.000 0.440 138 S N -0.296 115.288 115.700 -0.192 0.000 2.357 138 S HA -0.026 4.444 4.470 0.000 0.000 0.221 138 S C 1.933 176.365 174.600 -0.280 0.000 1.031 138 S CA 0.994 59.073 58.200 -0.202 0.000 0.982 138 S CB -0.278 62.818 63.200 -0.173 0.000 0.853 138 S HN 0.480 nan 8.310 nan 0.000 0.458 139 A N 1.433 123.959 122.820 -0.489 0.000 1.978 139 A HA 0.092 4.412 4.320 0.000 0.000 0.220 139 A C 2.364 179.794 177.584 -0.257 0.000 1.170 139 A CA 1.853 53.589 52.037 -0.502 0.000 0.636 139 A CB -1.236 17.252 19.000 -0.853 0.000 0.810 139 A HN 0.705 nan 8.150 nan 0.000 0.448 140 A N 0.730 123.427 122.820 -0.204 0.000 1.948 140 A HA -0.163 4.157 4.320 0.000 0.000 0.220 140 A C 2.038 179.574 177.584 -0.082 0.000 1.177 140 A CA 1.619 53.589 52.037 -0.110 0.000 0.636 140 A CB -0.850 18.092 19.000 -0.096 0.000 0.815 140 A HN 1.127 nan 8.150 nan 0.000 0.449 141 I N -3.593 116.921 120.570 -0.092 0.000 3.564 141 I HA 0.130 4.300 4.170 0.000 0.000 0.294 141 I C 0.425 176.508 176.117 -0.057 0.000 1.289 141 I CA 0.294 61.555 61.300 -0.066 0.000 1.325 141 I CB -0.079 37.883 38.000 -0.063 0.000 1.039 141 I HN 0.224 nan 8.210 nan 0.000 0.474 145 R N 0.461 120.959 120.500 -0.004 0.000 3.525 145 R HA 0.002 4.342 4.340 0.000 0.000 0.276 145 R C 0.975 177.267 176.300 -0.012 0.000 1.116 145 R CA 1.053 57.147 56.100 -0.009 0.000 0.745 145 R CB -2.405 27.887 30.300 -0.013 0.000 1.185 145 R HN 1.327 nan 8.270 nan 0.000 0.454 146 G N -0.171 108.624 108.800 -0.008 0.000 2.175 146 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 146 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 146 G C 0.431 175.325 174.900 -0.011 0.000 0.979 146 G CA 0.442 45.537 45.100 -0.009 0.000 0.663 146 G HN 0.469 nan 8.290 nan 0.000 0.533 147 I N 0.652 121.218 120.570 -0.007 0.000 2.710 147 I HA 0.206 4.376 4.170 0.000 0.000 0.286 147 I C 1.254 177.384 176.117 0.022 0.000 1.181 147 I CA 0.377 61.675 61.300 -0.004 0.000 1.430 147 I CB 0.380 38.390 38.000 0.016 0.000 1.367 147 I HN 0.147 nan 8.210 nan 0.000 0.577 148 R N 6.028 126.540 120.500 0.020 0.000 2.787 148 R HA 0.812 5.152 4.340 0.000 0.000 0.271 148 R C -0.921 175.442 176.300 0.105 0.000 0.993 148 R CA -1.010 55.113 56.100 0.038 0.000 0.993 148 R CB 2.403 32.713 30.300 0.016 0.000 1.155 148 R HN 0.554 nan 8.270 nan 0.000 0.486 149 I N 1.365 121.984 120.570 0.082 0.000 2.627 149 I HA 0.351 4.521 4.170 0.000 0.000 0.288 149 I C -1.685 174.437 176.117 0.007 0.000 1.202 149 I CA -0.469 60.899 61.300 0.114 0.000 1.050 149 I CB 1.485 39.556 38.000 0.117 0.000 1.264 149 I HN 0.638 nan 8.210 nan 0.000 0.429 150 N N 3.909 122.610 118.700 0.002 0.000 2.509 150 N HA 0.611 5.351 4.740 0.000 0.000 0.280 150 N C -1.314 174.135 175.510 -0.100 0.000 1.306 150 N CA -0.494 52.482 53.050 -0.124 0.000 0.782 150 N CB 2.397 40.767 38.487 -0.195 0.000 1.493 150 N HN 0.589 nan 8.380 nan 0.000 0.498 151 T N -2.559 111.883 114.554 -0.187 0.000 2.893 151 T HA 0.633 4.983 4.350 0.000 0.000 0.291 151 T C -0.583 174.001 174.700 -0.194 0.000 1.028 151 T CA -0.656 61.363 62.100 -0.135 0.000 0.995 151 T CB 1.299 70.127 68.868 -0.066 0.000 1.051 151 T HN 0.110 nan 8.240 nan 0.000 0.470 152 V N 2.092 121.873 119.914 -0.221 0.000 2.417 152 V HA 0.654 4.774 4.120 0.000 0.000 0.291 152 V C 0.152 176.215 176.094 -0.053 0.000 1.024 152 V CA -0.737 61.425 62.300 -0.230 0.000 0.861 152 V CB 1.623 33.022 31.823 -0.707 0.000 0.985 152 V HN 1.065 nan 8.190 nan 0.000 0.436 153 S N 7.246 122.953 115.700 0.012 0.000 2.532 153 S HA 0.546 5.016 4.470 0.000 0.000 0.318 153 S C -2.530 172.215 174.600 0.242 0.000 1.083 153 S CA -1.420 56.866 58.200 0.143 0.000 1.131 153 S CB 0.957 64.262 63.200 0.175 0.000 0.973 153 S HN 0.596 nan 8.310 nan 0.000 0.468 154 P HA 0.255 nan 4.420 nan 0.000 0.286 154 P C -0.124 177.367 177.300 0.319 0.000 1.261 154 P CA -0.703 62.561 63.100 0.272 0.000 0.821 154 P CB 0.611 32.438 31.700 0.211 0.000 1.013 155 N N 0.727 119.622 118.700 0.324 0.000 2.235 155 N HA -0.009 4.731 4.740 0.000 0.000 0.231 155 N C -0.289 175.230 175.510 0.014 0.000 1.330 155 N CA -0.224 52.932 53.050 0.177 0.000 0.898 155 N CB 0.248 38.847 38.487 0.188 0.000 1.151 155 N HN 0.148 nan 8.380 nan 0.000 0.472 156 V N 1.907 121.706 119.914 -0.193 0.000 2.720 156 V HA -0.005 4.115 4.120 0.000 0.000 0.307 156 V C 0.139 176.158 176.094 -0.127 0.000 1.071 156 V CA 0.199 62.273 62.300 -0.376 0.000 1.199 156 V CB -0.238 31.046 31.823 -0.898 0.000 0.900 156 V HN 0.329 nan 8.190 nan 0.000 0.494 157 L N 6.253 127.438 121.223 -0.064 0.000 2.375 157 L HA 0.365 4.705 4.340 0.000 0.000 0.271 157 L C 1.462 178.345 176.870 0.021 0.000 1.107 157 L CA -0.231 54.605 54.840 -0.007 0.000 0.806 157 L CB 0.603 42.672 42.059 0.017 0.000 1.146 157 L HN 0.711 nan 8.230 nan 0.000 0.447 158 E N 1.074 121.265 120.200 -0.016 0.000 2.130 158 E HA -0.248 4.102 4.350 0.000 0.000 0.196 158 E C 1.378 178.031 176.600 0.087 0.000 0.998 158 E CA 1.560 57.956 56.400 -0.007 0.000 0.806 158 E CB 0.188 29.860 29.700 -0.047 0.000 0.738 158 E HN 0.610 nan 8.360 nan 0.000 0.459 159 E N -0.218 120.019 120.200 0.061 0.000 2.268 159 E HA -0.038 4.312 4.350 0.000 0.000 0.195 159 E C 1.434 178.082 176.600 0.080 0.000 0.995 159 E CA 0.602 57.039 56.400 0.061 0.000 0.836 159 E CB 0.208 29.929 29.700 0.035 0.000 0.763 159 E HN -0.048 nan 8.360 nan 0.000 0.491 160 S N -0.726 115.035 115.700 0.101 0.000 2.539 160 S HA 0.051 4.521 4.470 0.000 0.000 0.221 160 S C 0.835 175.528 174.600 0.155 0.000 0.987 160 S CA -0.615 57.640 58.200 0.092 0.000 0.929 160 S CB -0.054 63.175 63.200 0.048 0.000 0.832 160 S HN 0.459 nan 8.310 nan 0.000 0.492 161 W N 3.368 124.658 121.300 -0.017 0.000 2.388 161 W HA -0.173 4.487 4.660 0.000 0.000 0.294 161 W C 1.281 177.815 176.519 0.026 0.000 1.212 161 W CA 1.695 59.039 57.345 -0.001 0.000 1.271 161 W CB -0.048 29.412 29.460 0.001 0.000 1.126 161 W HN 0.410 nan 8.180 nan 0.000 0.535 162 D N 0.249 120.693 120.400 0.073 0.000 2.218 162 D HA -0.227 4.413 4.640 0.000 0.000 0.204 162 D C 1.635 177.893 176.300 -0.070 0.000 0.976 162 D CA 1.459 55.442 54.000 -0.028 0.000 0.853 162 D CB -0.808 40.012 40.800 0.034 0.000 0.939 162 D HN 0.211 nan 8.370 nan 0.000 0.481 163 K N -1.136 119.248 120.400 -0.027 0.000 2.202 163 K HA 0.139 4.459 4.320 0.000 0.000 0.201 163 K C 1.533 178.155 176.600 0.036 0.000 1.051 163 K CA -0.017 56.270 56.287 0.000 0.000 0.977 163 K CB 0.336 32.851 32.500 0.025 0.000 0.792 163 K HN 0.008 nan 8.250 nan 0.000 0.469 164 L N 1.128 122.368 121.223 0.030 0.000 2.513 164 L HA 0.076 4.416 4.340 0.000 0.000 0.222 164 L C 1.942 178.829 176.870 0.029 0.000 1.096 164 L CA 1.098 56.064 54.840 0.209 0.000 0.857 164 L CB -0.207 41.980 42.059 0.214 0.000 1.026 164 L HN 0.155 nan 8.230 nan 0.000 0.469 165 E N 0.744 120.606 120.200 -0.562 0.000 2.108 165 E HA -0.262 4.088 4.350 0.000 0.000 0.203 165 E C -0.730 175.584 176.600 -0.477 0.000 1.022 165 E CA 2.017 57.783 56.400 -1.055 0.000 0.823 165 E CB -0.583 28.247 29.700 -1.449 0.000 0.744 165 E HN 0.272 nan 8.360 nan 0.000 0.456 166 P HA -0.145 nan 4.420 nan 0.000 0.220 166 P C 0.352 177.286 177.300 -0.610 0.000 1.144 166 P CA 1.220 63.992 63.100 -0.547 0.000 0.800 166 P CB -0.090 31.165 31.700 -0.742 0.000 0.772 167 F N -3.530 116.333 119.950 -0.144 0.000 2.754 167 F HA 0.237 4.764 4.527 0.000 0.000 0.297 167 F C 0.972 176.449 175.800 -0.538 0.000 1.122 167 F CA 0.404 58.228 58.000 -0.293 0.000 1.400 167 F CB -0.318 38.487 39.000 -0.325 0.000 1.117 167 F HN -0.220 nan 8.300 nan 0.000 0.587 168 F N 0.280 120.189 119.950 -0.067 0.000 2.688 168 F HA 0.251 4.778 4.527 0.000 0.000 0.376 168 F C 0.115 176.079 175.800 0.273 0.000 1.428 168 F CA -1.058 56.846 58.000 -0.162 0.000 1.156 168 F CB -0.206 38.616 39.000 -0.298 0.000 1.141 168 F HN -0.210 nan 8.300 nan 0.000 0.521 169 E N 0.509 120.891 120.200 0.304 0.000 2.417 169 E HA 0.323 4.673 4.350 0.000 0.000 0.261 169 E C 1.224 178.086 176.600 0.436 0.000 1.000 169 E CA 0.841 57.416 56.400 0.292 0.000 0.919 169 E CB 0.559 30.329 29.700 0.117 0.000 0.955 169 E HN 0.666 nan 8.360 nan 0.000 0.455 170 G N 3.321 112.387 108.800 0.443 0.000 2.179 170 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 170 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 170 G C 0.052 175.142 174.900 0.316 0.000 0.977 170 G CA -0.318 44.974 45.100 0.320 0.000 0.641 170 G HN 0.490 nan 8.290 nan 0.000 0.533 171 F N -0.632 119.509 119.950 0.319 0.000 2.450 171 F HA 0.566 5.093 4.527 0.000 0.000 0.339 171 F C 0.723 176.514 175.800 -0.015 0.000 1.146 171 F CA -0.623 57.505 58.000 0.212 0.000 1.267 171 F CB 0.909 40.127 39.000 0.362 0.000 1.178 171 F HN 0.073 nan 8.300 nan 0.000 0.585 172 L N 6.097 127.340 121.223 0.033 0.000 2.294 172 L HA 0.494 4.834 4.340 0.000 0.000 0.283 172 L C -2.350 174.393 176.870 -0.212 0.000 1.015 172 L CA -2.208 52.531 54.840 -0.168 0.000 0.831 172 L CB 0.453 42.455 42.059 -0.096 0.000 1.217 172 L HN 0.207 nan 8.230 nan 0.000 0.420 173 P HA 0.242 nan 4.420 nan 0.000 0.274 173 P C -0.954 176.236 177.300 -0.183 0.000 1.237 173 P CA -0.278 62.614 63.100 -0.346 0.000 0.793 173 P CB 1.138 32.499 31.700 -0.564 0.000 0.977 174 V N -2.184 117.681 119.914 -0.082 0.000 2.630 174 V HA 0.601 4.721 4.120 0.000 0.000 0.305 174 V C -2.695 173.385 176.094 -0.023 0.000 1.046 174 V CA -3.142 59.141 62.300 -0.029 0.000 0.934 174 V CB 1.082 32.926 31.823 0.036 0.000 1.003 174 V HN 0.317 nan 8.190 nan 0.000 0.451 175 P HA 0.318 nan 4.420 nan 0.000 0.271 175 P C 0.590 177.902 177.300 0.020 0.000 1.216 175 P CA 0.132 63.230 63.100 -0.002 0.000 0.776 175 P CB 1.268 32.965 31.700 -0.004 0.000 0.881 176 A N 3.694 126.527 122.820 0.022 0.000 2.019 176 A HA -0.112 4.208 4.320 0.000 0.000 0.219 176 A C 2.072 179.679 177.584 0.038 0.000 1.164 176 A CA 1.909 53.967 52.037 0.034 0.000 0.644 176 A CB -1.508 17.504 19.000 0.019 0.000 0.805 176 A HN 0.544 nan 8.150 nan 0.000 0.449 177 A N -0.153 122.682 122.820 0.025 0.000 1.972 177 A HA -0.147 4.173 4.320 0.000 0.000 0.219 177 A C 2.067 179.674 177.584 0.038 0.000 1.169 177 A CA 1.980 54.032 52.037 0.025 0.000 0.635 177 A CB -0.361 18.647 19.000 0.013 0.000 0.810 177 A HN 0.567 nan 8.150 nan 0.000 0.446 178 K N -0.363 120.060 120.400 0.038 0.000 2.062 178 K HA -0.033 4.287 4.320 0.000 0.000 0.205 178 K C 1.682 178.325 176.600 0.072 0.000 1.051 178 K CA 1.365 57.675 56.287 0.040 0.000 0.941 178 K CB -0.187 32.329 32.500 0.027 0.000 0.719 178 K HN 0.195 nan 8.250 nan 0.000 0.440 179 V N 1.369 121.345 119.914 0.104 0.000 2.407 179 V HA -0.220 3.900 4.120 0.000 0.000 0.248 179 V C 2.387 178.655 176.094 0.290 0.000 1.055 179 V CA 1.908 64.318 62.300 0.182 0.000 1.049 179 V CB -0.778 31.175 31.823 0.218 0.000 0.662 179 V HN 0.475 nan 8.190 nan 0.000 0.455 180 A N -0.067 122.878 122.820 0.208 0.000 1.972 180 A HA -0.228 4.092 4.320 0.000 0.000 0.219 180 A C 2.389 180.109 177.584 0.227 0.000 1.169 180 A CA 1.708 53.871 52.037 0.210 0.000 0.635 180 A CB -0.516 18.522 19.000 0.064 0.000 0.810 180 A HN 0.504 nan 8.150 nan 0.000 0.446 181 R N -0.660 119.921 120.500 0.134 0.000 2.127 181 R HA -0.112 4.228 4.340 0.000 0.000 0.238 181 R C 2.361 178.695 176.300 0.056 0.000 1.134 181 R CA 1.181 57.327 56.100 0.077 0.000 0.975 181 R CB -0.378 29.935 30.300 0.022 0.000 0.865 181 R HN 0.531 nan 8.270 nan 0.000 0.447 182 A N -0.005 122.851 122.820 0.061 0.000 1.968 182 A HA -0.090 4.230 4.320 0.000 0.000 0.217 182 A C 1.776 179.354 177.584 -0.009 0.000 1.169 182 A CA 0.890 52.888 52.037 -0.065 0.000 0.638 182 A CB -0.395 18.572 19.000 -0.055 0.000 0.812 182 A HN 0.200 nan 8.150 nan 0.000 0.446 183 F N -0.049 119.939 119.950 0.064 0.000 2.163 183 F HA -0.086 4.441 4.527 0.000 0.000 0.297 183 F C 2.364 178.221 175.800 0.095 0.000 1.094 183 F CA 1.661 59.718 58.000 0.094 0.000 1.290 183 F CB -0.115 38.936 39.000 0.085 0.000 1.017 183 F HN 0.373 nan 8.300 nan 0.000 0.483 184 E N 0.840 121.219 120.200 0.299 0.000 2.077 184 E HA -0.288 4.062 4.350 0.000 0.000 0.193 184 E C 2.299 179.040 176.600 0.235 0.000 0.989 184 E CA 1.402 57.989 56.400 0.311 0.000 0.800 184 E CB -0.128 29.717 29.700 0.241 0.000 0.746 184 E HN 0.317 nan 8.360 nan 0.000 0.452 185 K N 0.316 120.756 120.400 0.067 0.000 2.020 185 K HA -0.210 4.110 4.320 0.000 0.000 0.212 185 K C 2.370 178.979 176.600 0.014 0.000 1.050 185 K CA 1.802 58.052 56.287 -0.062 0.000 0.929 185 K CB -0.377 31.899 32.500 -0.373 0.000 0.714 185 K HN 0.029 nan 8.250 nan 0.000 0.443 186 S N -0.173 115.577 115.700 0.082 0.000 2.351 186 S HA -0.138 4.332 4.470 0.000 0.000 0.220 186 S C 1.958 176.604 174.600 0.076 0.000 1.035 186 S CA 1.629 59.952 58.200 0.204 0.000 1.031 186 S CB -0.332 62.992 63.200 0.207 0.000 0.928 186 S HN 0.250 nan 8.310 nan 0.000 0.433 187 V N 0.425 120.350 119.914 0.017 0.000 2.287 187 V HA -0.117 4.003 4.120 0.000 0.000 0.248 187 V C 1.976 177.855 176.094 -0.357 0.000 1.053 187 V CA 2.017 64.192 62.300 -0.208 0.000 1.027 187 V CB -0.745 30.881 31.823 -0.328 0.000 0.646 187 V HN 0.543 nan 8.190 nan 0.000 0.447 188 F N -0.024 119.948 119.950 0.037 0.000 2.746 188 F HA 0.402 4.929 4.527 0.000 0.000 0.297 188 F C 1.672 177.480 175.800 0.013 0.000 1.113 188 F CA 0.195 58.207 58.000 0.019 0.000 1.367 188 F CB -0.558 38.449 39.000 0.012 0.000 1.111 188 F HN 0.162 nan 8.300 nan 0.000 0.590 189 G N -0.413 108.470 108.800 0.139 0.000 2.494 189 G HA2 0.441 4.401 3.960 0.000 0.000 0.270 189 G HA3 0.441 4.401 3.960 0.000 0.000 0.270 189 G C 0.309 175.250 174.900 0.068 0.000 1.423 189 G CA 0.124 45.279 45.100 0.091 0.000 1.055 189 G HN 0.207 nan 8.290 nan 0.000 0.536 190 A N -1.336 121.521 122.820 0.063 0.000 2.630 190 A HA 0.416 4.736 4.320 0.000 0.000 0.287 190 A C 0.581 178.195 177.584 0.050 0.000 1.040 190 A CA -0.155 51.910 52.037 0.046 0.000 0.971 190 A CB 0.152 19.173 19.000 0.036 0.000 1.241 190 A HN 0.523 nan 8.150 nan 0.000 0.558 191 Q N -0.345 119.504 119.800 0.081 0.000 2.260 191 Q HA 0.606 4.947 4.340 0.000 0.000 0.238 191 Q C -0.380 175.649 176.000 0.049 0.000 0.948 191 Q CA -0.121 55.731 55.803 0.082 0.000 0.895 191 Q CB 1.484 30.316 28.738 0.158 0.000 1.218 191 Q HN 0.221 nan 8.270 nan 0.000 0.470 192 T N -1.442 113.114 114.554 0.004 0.000 2.868 192 T HA 0.507 4.857 4.350 0.000 0.000 0.306 192 T C 0.017 174.674 174.700 -0.072 0.000 1.224 192 T CA 0.391 62.473 62.100 -0.029 0.000 1.012 192 T CB 1.226 70.085 68.868 -0.015 0.000 1.221 192 T HN 0.852 nan 8.240 nan 0.000 0.499 193 G N 2.398 111.140 108.800 -0.097 0.000 2.179 193 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 193 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 193 G C -0.157 174.644 174.900 -0.165 0.000 1.010 193 G CA 0.397 45.426 45.100 -0.119 0.000 0.736 193 G HN 0.686 nan 8.290 nan 0.000 0.513 194 E N -0.135 119.907 120.200 -0.263 0.000 2.227 194 E HA 0.608 4.958 4.350 0.000 0.000 0.268 194 E C -0.206 176.103 176.600 -0.486 0.000 0.990 194 E CA -0.463 55.686 56.400 -0.418 0.000 0.856 194 E CB 1.729 31.009 29.700 -0.701 0.000 1.159 194 E HN 0.189 nan 8.360 nan 0.000 0.401 195 S N 1.879 117.334 115.700 -0.408 0.000 2.594 195 S HA 0.343 4.813 4.470 0.000 0.000 0.322 195 S C -1.325 173.097 174.600 -0.297 0.000 1.085 195 S CA -0.614 57.402 58.200 -0.308 0.000 1.116 195 S CB -0.159 62.956 63.200 -0.140 0.000 0.979 195 S HN 0.267 nan 8.310 nan 0.000 0.465 196 Y N 3.934 124.160 120.300 -0.125 0.000 2.535 196 Y HA 0.310 4.860 4.550 0.000 0.000 0.349 196 Y C 0.898 176.671 175.900 -0.211 0.000 0.992 196 Y CA -0.784 57.225 58.100 -0.152 0.000 1.248 196 Y CB 0.234 38.607 38.460 -0.145 0.000 1.124 196 Y HN 0.548 nan 8.280 nan 0.000 0.520 197 Q N 2.029 121.732 119.800 -0.163 0.000 2.304 197 Q HA 0.448 4.788 4.340 0.000 0.000 0.260 197 Q C -0.655 175.107 176.000 -0.396 0.000 0.965 197 Q CA -0.434 55.035 55.803 -0.556 0.000 0.898 197 Q CB 1.349 29.496 28.738 -0.985 0.000 1.196 197 Q HN 0.414 nan 8.270 nan 0.000 0.402 198 V N 4.019 123.749 119.914 -0.307 0.000 2.315 198 V HA 0.254 4.374 4.120 0.000 0.000 0.265 198 V C -1.067 175.115 176.094 0.147 0.000 1.019 198 V CA -0.700 61.567 62.300 -0.055 0.000 0.824 198 V CB -0.695 31.155 31.823 0.044 0.000 1.072 198 V HN 0.620 nan 8.190 nan 0.000 0.448 199 Y N 0.000 120.331 120.300 0.052 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 199 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758