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 2hw8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVX GAVGSKXGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTXGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.243 177.300 -0.096 0.000 1.155 1 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 K N -0.024 120.272 120.400 -0.173 0.000 2.148 2 K HA -0.039 4.282 4.320 0.001 0.000 0.204 2 K C 0.250 176.528 176.600 -0.537 0.000 1.050 2 K CA 1.026 57.083 56.287 -0.383 0.000 0.942 2 K CB 0.113 32.290 32.500 -0.539 0.000 0.724 2 K HN 0.492 nan 8.250 nan 0.000 0.446 3 H N -1.804 117.230 119.070 -0.060 0.000 2.771 3 H HA 0.327 4.883 4.556 0.001 0.000 0.367 3 H C -0.072 175.260 175.328 0.008 0.000 1.172 3 H CA -0.596 55.405 56.048 -0.079 0.000 1.186 3 H CB 1.477 31.206 29.762 -0.056 0.000 1.790 3 H HN 0.177 nan 8.280 nan 0.000 0.556 4 G N -0.384 108.519 108.800 0.171 0.000 2.502 4 G HA2 0.207 4.167 3.960 0.001 0.000 0.305 4 G HA3 0.207 4.167 3.960 0.001 0.000 0.305 4 G C 0.933 175.923 174.900 0.149 0.000 1.190 4 G CA -0.555 44.618 45.100 0.122 0.000 0.933 4 G HN 0.650 nan 8.290 nan 0.000 0.503 5 K N -0.287 120.171 120.400 0.096 0.000 2.097 5 K HA -0.128 4.193 4.320 0.001 0.000 0.206 5 K C 2.146 178.790 176.600 0.073 0.000 1.049 5 K CA 1.049 57.383 56.287 0.078 0.000 0.933 5 K CB -0.103 32.426 32.500 0.048 0.000 0.717 5 K HN 0.430 nan 8.250 nan 0.000 0.442 6 R N 0.302 120.849 120.500 0.077 0.000 2.094 6 R HA -0.260 4.080 4.340 0.001 0.000 0.239 6 R C 2.299 178.638 176.300 0.065 0.000 1.137 6 R CA 2.078 58.214 56.100 0.060 0.000 0.943 6 R CB -0.597 29.743 30.300 0.066 0.000 0.850 6 R HN 0.449 nan 8.270 nan 0.000 0.433 7 Y N 0.997 121.288 120.300 -0.016 0.000 2.145 7 Y HA -0.156 4.395 4.550 0.001 0.000 0.286 7 Y C 2.380 178.237 175.900 -0.072 0.000 1.145 7 Y CA 1.781 59.846 58.100 -0.058 0.000 1.148 7 Y CB -0.092 38.324 38.460 -0.073 0.000 0.981 7 Y HN 0.041 nan 8.280 nan 0.000 0.507 8 R N -0.032 120.532 120.500 0.107 0.000 2.117 8 R HA -0.210 4.130 4.340 0.001 0.000 0.243 8 R C 2.427 178.676 176.300 -0.086 0.000 1.143 8 R CA 1.171 57.280 56.100 0.014 0.000 0.968 8 R CB -0.636 29.721 30.300 0.095 0.000 0.863 8 R HN 0.474 nan 8.270 nan 0.000 0.444 9 A N 1.090 123.872 122.820 -0.065 0.000 1.969 9 A HA -0.095 4.226 4.320 0.001 0.000 0.218 9 A C 2.140 179.647 177.584 -0.127 0.000 1.169 9 A CA 0.981 52.975 52.037 -0.071 0.000 0.635 9 A CB -0.394 18.581 19.000 -0.041 0.000 0.810 9 A HN 0.176 nan 8.150 nan 0.000 0.445 10 L N -0.693 120.405 121.223 -0.208 0.000 2.131 10 L HA -0.159 4.182 4.340 0.001 0.000 0.210 10 L C 2.430 179.125 176.870 -0.291 0.000 1.092 10 L CA 0.864 55.546 54.840 -0.262 0.000 0.759 10 L CB -0.625 41.220 42.059 -0.357 0.000 0.903 10 L HN 0.373 nan 8.230 nan 0.000 0.435 11 L N -0.354 120.650 121.223 -0.366 0.000 2.127 11 L HA -0.202 4.139 4.340 0.001 0.000 0.211 11 L C 2.702 179.493 176.870 -0.133 0.000 1.089 11 L CA 0.953 55.631 54.840 -0.270 0.000 0.757 11 L CB -0.520 41.402 42.059 -0.228 0.000 0.899 11 L HN 0.304 nan 8.230 nan 0.000 0.434 12 E N 0.594 120.730 120.200 -0.106 0.000 2.153 12 E HA -0.211 4.139 4.350 0.001 0.000 0.194 12 E C 1.977 178.552 176.600 -0.042 0.000 0.988 12 E CA 1.125 57.492 56.400 -0.056 0.000 0.811 12 E CB -0.192 29.481 29.700 -0.044 0.000 0.746 12 E HN 0.535 nan 8.360 nan 0.000 0.466 13 K N 0.825 121.188 120.400 -0.062 0.000 2.439 13 K HA 0.001 4.322 4.320 0.001 0.000 0.197 13 K C 1.018 177.615 176.600 -0.005 0.000 1.041 13 K CA 0.390 56.655 56.287 -0.037 0.000 0.970 13 K CB 0.173 32.637 32.500 -0.060 0.000 0.773 13 K HN 0.048 nan 8.250 nan 0.000 0.479 14 V N -1.201 118.706 119.914 -0.011 0.000 2.628 14 V HA 0.361 4.481 4.120 0.001 0.000 0.306 14 V C -0.918 175.239 176.094 0.106 0.000 1.045 14 V CA -1.242 61.094 62.300 0.059 0.000 0.905 14 V CB 2.011 33.828 31.823 -0.008 0.000 0.997 14 V HN -0.113 nan 8.190 nan 0.000 0.436 15 D N 5.483 126.013 120.400 0.216 0.000 2.443 15 D HA 0.425 5.066 4.640 0.001 0.000 0.221 15 D C -1.250 175.140 176.300 0.150 0.000 1.097 15 D CA -2.164 51.914 54.000 0.129 0.000 0.865 15 D CB 2.080 42.911 40.800 0.052 0.000 1.034 15 D HN 0.491 nan 8.370 nan 0.000 0.511 16 P HA -0.105 nan 4.420 nan 0.000 0.223 16 P C 0.511 177.863 177.300 0.087 0.000 1.144 16 P CA 0.613 63.778 63.100 0.107 0.000 0.783 16 P CB 0.578 32.323 31.700 0.075 0.000 0.771 17 N N -0.331 118.398 118.700 0.048 0.000 2.353 17 N HA 0.017 4.757 4.740 0.001 0.000 0.185 17 N C 0.692 176.186 175.510 -0.026 0.000 1.098 17 N CA 0.273 53.332 53.050 0.014 0.000 0.872 17 N CB 0.397 38.883 38.487 -0.002 0.000 0.970 17 N HN 0.318 nan 8.380 nan 0.000 0.467 18 K N 1.151 121.522 120.400 -0.048 0.000 2.156 18 K HA 0.365 4.685 4.320 0.001 0.000 0.271 18 K C -0.613 175.894 176.600 -0.155 0.000 0.995 18 K CA -0.352 55.809 56.287 -0.210 0.000 0.890 18 K CB 1.049 33.240 32.500 -0.516 0.000 1.073 18 K HN -0.116 nan 8.250 nan 0.000 0.454 19 I N 5.784 126.255 120.570 -0.166 0.000 2.306 19 I HA 0.155 4.325 4.170 0.001 0.000 0.288 19 I C -0.644 175.421 176.117 -0.088 0.000 1.036 19 I CA -0.777 60.487 61.300 -0.059 0.000 1.221 19 I CB 0.360 38.324 38.000 -0.059 0.000 1.385 19 I HN 0.588 nan 8.210 nan 0.000 0.472 20 Y N 3.974 124.248 120.300 -0.043 0.000 2.299 20 Y HA 0.197 4.748 4.550 0.001 0.000 0.335 20 Y C 1.430 177.319 175.900 -0.019 0.000 1.287 20 Y CA -0.494 57.594 58.100 -0.021 0.000 1.424 20 Y CB 0.644 39.098 38.460 -0.009 0.000 1.326 20 Y HN 0.499 nan 8.280 nan 0.000 0.567 21 T N -1.800 112.855 114.554 0.168 0.000 2.874 21 T HA 0.328 4.679 4.350 0.001 0.000 0.281 21 T C 1.209 175.978 174.700 0.114 0.000 0.994 21 T CA -0.637 61.524 62.100 0.102 0.000 1.015 21 T CB 0.627 69.544 68.868 0.081 0.000 1.028 21 T HN 0.614 nan 8.240 nan 0.000 0.523 22 I N 0.579 121.194 120.570 0.076 0.000 2.151 22 I HA -0.202 3.969 4.170 0.001 0.000 0.243 22 I C 2.163 178.330 176.117 0.083 0.000 1.080 22 I CA 1.598 62.936 61.300 0.064 0.000 1.339 22 I CB -0.354 37.675 38.000 0.048 0.000 1.039 22 I HN 0.705 nan 8.210 nan 0.000 0.409 23 D N 0.620 121.083 120.400 0.106 0.000 2.144 23 D HA -0.164 4.477 4.640 0.001 0.000 0.199 23 D C 2.082 178.530 176.300 0.246 0.000 0.984 23 D CA 1.173 55.267 54.000 0.157 0.000 0.834 23 D CB -0.210 40.688 40.800 0.164 0.000 0.955 23 D HN 0.464 nan 8.370 nan 0.000 0.465 24 E N 0.924 121.244 120.200 0.201 0.000 2.051 24 E HA -0.142 4.209 4.350 0.001 0.000 0.192 24 E C 2.177 178.885 176.600 0.180 0.000 0.991 24 E CA 1.023 57.558 56.400 0.226 0.000 0.799 24 E CB -0.068 29.804 29.700 0.286 0.000 0.748 24 E HN 0.172 nan 8.360 nan 0.000 0.449 25 A N 1.696 124.580 122.820 0.107 0.000 1.883 25 A HA -0.167 4.154 4.320 0.001 0.000 0.217 25 A C 2.450 180.027 177.584 -0.012 0.000 1.186 25 A CA 1.879 53.894 52.037 -0.036 0.000 0.624 25 A CB -0.801 18.177 19.000 -0.038 0.000 0.822 25 A HN 0.301 nan 8.150 nan 0.000 0.444 26 A N -1.073 121.758 122.820 0.018 0.000 1.978 26 A HA -0.206 4.114 4.320 0.001 0.000 0.220 26 A C 1.925 179.465 177.584 -0.074 0.000 1.170 26 A CA 2.073 54.087 52.037 -0.038 0.000 0.636 26 A CB -0.827 18.135 19.000 -0.063 0.000 0.810 26 A HN 0.730 nan 8.150 nan 0.000 0.448 27 H N -1.437 117.638 119.070 0.008 0.000 2.448 27 H HA 0.183 4.740 4.556 0.001 0.000 0.292 27 H C 1.861 177.181 175.328 -0.013 0.000 1.035 27 H CA 1.080 57.132 56.048 0.007 0.000 1.349 27 H CB 0.031 29.805 29.762 0.019 0.000 1.425 27 H HN 0.363 nan 8.280 nan 0.000 0.539 28 L N 1.155 122.430 121.223 0.086 0.000 2.217 28 L HA -0.095 4.245 4.340 0.001 0.000 0.211 28 L C 1.958 178.802 176.870 -0.042 0.000 1.107 28 L CA 0.595 55.435 54.840 0.000 0.000 0.783 28 L CB -0.060 41.951 42.059 -0.081 0.000 0.919 28 L HN 0.297 nan 8.230 nan 0.000 0.442 29 V N -1.998 117.886 119.914 -0.049 0.000 2.568 29 V HA -0.246 3.875 4.120 0.001 0.000 0.253 29 V C 2.409 178.468 176.094 -0.059 0.000 1.072 29 V CA 1.488 63.749 62.300 -0.066 0.000 1.084 29 V CB -1.039 30.744 31.823 -0.067 0.000 0.676 29 V HN 0.429 nan 8.190 nan 0.000 0.469 30 K N 1.049 121.428 120.400 -0.036 0.000 2.209 30 K HA -0.098 4.223 4.320 0.001 0.000 0.204 30 K C 1.801 178.377 176.600 -0.040 0.000 1.048 30 K CA 1.571 57.838 56.287 -0.033 0.000 0.940 30 K CB -0.508 31.988 32.500 -0.007 0.000 0.729 30 K HN 0.660 nan 8.250 nan 0.000 0.451 31 E N 0.593 120.770 120.200 -0.038 0.000 2.442 31 E HA 0.086 4.436 4.350 0.001 0.000 0.195 31 E C 1.339 177.898 176.600 -0.069 0.000 1.030 31 E CA 0.117 56.490 56.400 -0.045 0.000 0.869 31 E CB 0.109 29.789 29.700 -0.033 0.000 0.857 31 E HN 0.239 nan 8.360 nan 0.000 0.505 32 L N 0.312 121.486 121.223 -0.081 0.000 2.653 32 L HA 0.259 4.600 4.340 0.001 0.000 0.231 32 L C 0.656 177.468 176.870 -0.096 0.000 1.153 32 L CA -0.288 54.492 54.840 -0.100 0.000 0.933 32 L CB 0.478 42.472 42.059 -0.109 0.000 1.175 32 L HN -0.088 nan 8.230 nan 0.000 0.473 33 A N 0.151 122.913 122.820 -0.098 0.000 2.786 33 A HA 0.445 4.766 4.320 0.001 0.000 0.346 33 A C 0.873 178.381 177.584 -0.126 0.000 1.265 33 A CA -0.310 51.650 52.037 -0.128 0.000 0.858 33 A CB -0.236 18.678 19.000 -0.144 0.000 1.118 33 A HN 0.243 nan 8.150 nan 0.000 0.482 34 T N -1.584 112.907 114.554 -0.106 0.000 3.092 34 T HA 0.514 4.865 4.350 0.001 0.000 0.258 34 T C 0.881 175.532 174.700 -0.082 0.000 1.031 34 T CA 0.525 62.577 62.100 -0.081 0.000 0.925 34 T CB 0.007 68.847 68.868 -0.048 0.000 1.036 34 T HN 0.882 nan 8.240 nan 0.000 0.544 35 A N 1.946 124.682 122.820 -0.140 0.000 2.409 35 A HA 0.365 4.685 4.320 0.001 0.000 0.246 35 A C 0.708 178.232 177.584 -0.099 0.000 1.099 35 A CA -0.434 51.538 52.037 -0.109 0.000 0.789 35 A CB 0.193 19.068 19.000 -0.208 0.000 1.053 35 A HN 0.449 nan 8.150 nan 0.000 0.503 36 K N 0.346 120.793 120.400 0.079 0.000 3.277 36 K HA 0.317 4.638 4.320 0.001 0.000 0.280 36 K C -1.017 175.739 176.600 0.261 0.000 1.182 36 K CA 0.221 56.583 56.287 0.126 0.000 1.219 36 K CB -0.775 31.802 32.500 0.129 0.000 1.373 36 K HN 0.526 nan 8.250 nan 0.000 0.392 37 F N -3.201 116.749 119.950 0.000 0.000 2.807 37 F HA 0.244 4.771 4.527 0.001 0.000 0.316 37 F C -1.533 174.265 175.800 -0.003 0.000 1.162 37 F CA -1.781 56.218 58.000 -0.001 0.000 0.910 37 F CB 0.778 39.775 39.000 -0.004 0.000 1.314 37 F HN -0.239 nan 8.300 nan 0.000 0.454 38 D N 2.100 122.531 120.400 0.052 0.000 2.402 38 D HA 0.182 4.822 4.640 0.001 0.000 0.235 38 D C -0.333 175.889 176.300 -0.130 0.000 1.226 38 D CA 0.268 54.227 54.000 -0.067 0.000 0.918 38 D CB 0.365 41.191 40.800 0.044 0.000 1.043 38 D HN 0.600 nan 8.370 nan 0.000 0.506 39 E N 1.414 121.358 120.200 -0.426 0.000 2.422 39 E HA 0.110 4.460 4.350 0.001 0.000 0.260 39 E C 0.071 176.594 176.600 -0.127 0.000 1.108 39 E CA 0.172 56.365 56.400 -0.344 0.000 0.943 39 E CB 0.626 30.081 29.700 -0.409 0.000 0.961 39 E HN 0.337 nan 8.360 nan 0.000 0.443 40 T N 1.341 115.868 114.554 -0.044 0.000 2.882 40 T HA 0.244 4.595 4.350 0.001 0.000 0.287 40 T C -0.246 174.387 174.700 -0.113 0.000 0.992 40 T CA -0.662 61.384 62.100 -0.089 0.000 1.076 40 T CB 0.928 69.773 68.868 -0.038 0.000 0.961 40 T HN 0.093 nan 8.240 nan 0.000 0.490 41 V N 3.956 123.768 119.914 -0.170 0.000 2.509 41 V HA 0.355 4.475 4.120 0.001 0.000 0.284 41 V C 0.202 176.224 176.094 -0.119 0.000 1.047 41 V CA -0.441 61.779 62.300 -0.134 0.000 0.952 41 V CB 1.200 32.924 31.823 -0.166 0.000 0.988 41 V HN 0.864 nan 8.190 nan 0.000 0.469 42 E N 2.828 122.990 120.200 -0.064 0.000 2.277 42 E HA 0.734 5.084 4.350 0.001 0.000 0.266 42 E C -1.571 174.999 176.600 -0.050 0.000 0.901 42 E CA -0.794 55.548 56.400 -0.097 0.000 0.782 42 E CB 2.747 32.435 29.700 -0.021 0.000 1.228 42 E HN 0.377 nan 8.360 nan 0.000 0.424 43 V N 2.270 122.080 119.914 -0.173 0.000 2.540 43 V HA 0.330 4.450 4.120 0.001 0.000 0.302 43 V C -0.726 175.309 176.094 -0.099 0.000 1.035 43 V CA -0.732 61.566 62.300 -0.003 0.000 0.873 43 V CB 1.459 33.355 31.823 0.123 0.000 0.992 43 V HN 0.639 nan 8.190 nan 0.000 0.428 44 H N 2.669 121.843 119.070 0.174 0.000 2.637 44 H HA 0.837 5.393 4.556 0.001 0.000 0.363 44 H C -0.384 175.019 175.328 0.125 0.000 1.131 44 H CA -0.525 55.618 56.048 0.159 0.000 1.183 44 H CB 2.531 32.405 29.762 0.187 0.000 1.637 44 H HN 0.781 nan 8.280 nan 0.000 0.531 45 A N 2.411 125.292 122.820 0.103 0.000 2.455 45 A HA 0.411 4.731 4.320 0.001 0.000 0.300 45 A C -0.904 176.645 177.584 -0.059 0.000 1.040 45 A CA -0.800 51.240 52.037 0.006 0.000 0.697 45 A CB 2.032 20.949 19.000 -0.140 0.000 1.265 45 A HN 0.507 nan 8.150 nan 0.000 0.407 46 K N 2.299 122.683 120.400 -0.027 0.000 2.227 46 K HA 0.653 4.974 4.320 0.001 0.000 0.280 46 K C -1.163 175.358 176.600 -0.133 0.000 1.041 46 K CA -0.102 56.160 56.287 -0.042 0.000 0.905 46 K CB 0.179 32.691 32.500 0.021 0.000 1.068 46 K HN 0.580 nan 8.250 nan 0.000 0.470 47 L N 2.719 123.849 121.223 -0.154 0.000 2.334 47 L HA 0.513 4.853 4.340 0.001 0.000 0.275 47 L C 0.865 177.699 176.870 -0.060 0.000 1.036 47 L CA -1.223 53.473 54.840 -0.240 0.000 0.807 47 L CB 1.908 43.804 42.059 -0.271 0.000 1.231 47 L HN 0.849 nan 8.230 nan 0.000 0.438 48 G N 3.956 112.763 108.800 0.011 0.000 3.161 48 G HA2 0.530 4.490 3.960 0.001 0.000 0.293 48 G HA3 0.530 4.490 3.960 0.001 0.000 0.293 48 G C -0.260 174.756 174.900 0.193 0.000 0.893 48 G CA -0.110 45.059 45.100 0.116 0.000 1.756 48 G HN 0.552 nan 8.290 nan 0.000 0.549 49 I N -2.232 118.421 120.570 0.139 0.000 3.279 49 I HA 0.635 4.805 4.170 0.001 0.000 0.315 49 I C -1.812 174.358 176.117 0.089 0.000 1.187 49 I CA -1.413 59.971 61.300 0.140 0.000 0.953 49 I CB 2.795 40.901 38.000 0.177 0.000 1.279 49 I HN 0.019 nan 8.210 nan 0.000 0.465 50 D N 4.008 124.453 120.400 0.076 0.000 2.472 50 D HA 0.363 5.003 4.640 0.001 0.000 0.234 50 D C -1.720 174.614 176.300 0.058 0.000 1.088 50 D CA -2.498 51.536 54.000 0.057 0.000 0.882 50 D CB 1.460 42.288 40.800 0.046 0.000 1.037 50 D HN 0.336 nan 8.370 nan 0.000 0.520 51 P HA -0.137 nan 4.420 nan 0.000 0.226 51 P C 0.887 178.215 177.300 0.047 0.000 1.146 51 P CA 0.564 63.698 63.100 0.057 0.000 0.773 51 P CB 0.345 32.078 31.700 0.055 0.000 0.772 52 R N -0.448 120.077 120.500 0.041 0.000 2.236 52 R HA 0.086 4.427 4.340 0.001 0.000 0.208 52 R C 0.966 177.286 176.300 0.033 0.000 1.036 52 R CA 0.294 56.415 56.100 0.034 0.000 1.001 52 R CB -0.062 30.256 30.300 0.030 0.000 0.896 52 R HN 0.281 nan 8.270 nan 0.000 0.464 53 R N 0.128 120.650 120.500 0.037 0.000 2.294 53 R HA 0.249 4.590 4.340 0.001 0.000 0.319 53 R C 0.600 176.923 176.300 0.037 0.000 0.984 53 R CA -0.298 55.822 56.100 0.034 0.000 0.861 53 R CB 1.630 31.950 30.300 0.033 0.000 1.104 53 R HN -0.098 nan 8.270 nan 0.000 0.451 54 S N 1.941 117.660 115.700 0.031 0.000 2.374 54 S HA -0.188 4.283 4.470 0.001 0.000 0.227 54 S C 1.146 175.768 174.600 0.036 0.000 1.037 54 S CA 2.096 60.315 58.200 0.032 0.000 1.024 54 S CB -0.196 63.019 63.200 0.025 0.000 0.861 54 S HN 0.786 nan 8.310 nan 0.000 0.456 55 D N 0.378 120.797 120.400 0.031 0.000 2.352 55 D HA -0.045 4.596 4.640 0.001 0.000 0.232 55 D C 1.034 177.357 176.300 0.037 0.000 1.055 55 D CA 0.400 54.418 54.000 0.029 0.000 0.891 55 D CB -0.308 40.503 40.800 0.019 0.000 0.897 55 D HN 0.383 nan 8.370 nan 0.000 0.529 56 Q N -0.643 119.188 119.800 0.051 0.000 2.149 56 Q HA 0.164 4.504 4.340 0.001 0.000 0.221 56 Q C -0.202 175.857 176.000 0.099 0.000 0.807 56 Q CA -0.402 55.442 55.803 0.069 0.000 1.000 56 Q CB 0.597 29.375 28.738 0.067 0.000 1.157 56 Q HN 0.284 nan 8.270 nan 0.000 0.487 57 N N 0.870 119.624 118.700 0.089 0.000 2.518 57 N HA 0.122 4.862 4.740 0.001 0.000 0.266 57 N C -0.771 174.824 175.510 0.143 0.000 1.196 57 N CA 0.260 53.373 53.050 0.103 0.000 0.947 57 N CB 1.653 40.186 38.487 0.076 0.000 1.098 57 N HN -0.125 nan 8.380 nan 0.000 0.450 58 V N 3.110 123.128 119.914 0.174 0.000 2.334 58 V HA 0.389 4.510 4.120 0.001 0.000 0.281 58 V C 0.196 176.399 176.094 0.182 0.000 1.016 58 V CA -0.443 62.003 62.300 0.244 0.000 0.832 58 V CB 0.796 32.811 31.823 0.319 0.000 0.999 58 V HN 0.616 nan 8.190 nan 0.000 0.439 59 R N 3.218 123.771 120.500 0.087 0.000 2.522 59 R HA 0.708 5.049 4.340 0.001 0.000 0.283 59 R C -0.351 175.691 176.300 -0.429 0.000 1.074 59 R CA 0.009 56.030 56.100 -0.133 0.000 0.925 59 R CB 2.231 32.501 30.300 -0.051 0.000 1.205 59 R HN 0.894 nan 8.270 nan 0.000 0.436 60 G N 0.773 108.952 108.800 -1.035 0.000 2.341 60 G HA2 0.340 4.301 3.960 0.001 0.000 0.299 60 G HA3 0.340 4.301 3.960 0.001 0.000 0.299 60 G C -1.301 172.779 174.900 -1.367 0.000 1.274 60 G CA -0.155 44.309 45.100 -1.059 0.000 0.853 60 G HN 0.621 nan 8.290 nan 0.000 0.493 61 T N -3.046 111.133 114.554 -0.624 0.000 2.901 61 T HA 0.832 5.183 4.350 0.001 0.000 0.293 61 T C -1.268 173.550 174.700 0.197 0.000 1.084 61 T CA -0.679 61.294 62.100 -0.212 0.000 1.008 61 T CB 1.857 70.680 68.868 -0.076 0.000 1.170 61 T HN 1.947 nan 8.240 nan 0.000 0.509 62 V N 0.347 120.436 119.914 0.291 0.000 2.924 62 V HA 0.590 4.710 4.120 0.001 0.000 0.300 62 V C -1.056 175.145 176.094 0.179 0.000 1.227 62 V CA -0.548 61.928 62.300 0.294 0.000 0.954 62 V CB 2.415 34.487 31.823 0.414 0.000 1.055 62 V HN 1.136 nan 8.190 nan 0.000 0.429 63 S N 7.298 123.071 115.700 0.122 0.000 2.416 63 S HA 0.531 5.002 4.470 0.001 0.000 0.287 63 S C -0.163 174.472 174.600 0.059 0.000 1.139 63 S CA -0.342 57.904 58.200 0.077 0.000 1.058 63 S CB 0.171 63.404 63.200 0.054 0.000 0.967 63 S HN 0.597 nan 8.310 nan 0.000 0.495 64 L N 5.700 126.956 121.223 0.054 0.000 2.410 64 L HA 0.163 4.504 4.340 0.001 0.000 0.273 64 L C -1.362 175.478 176.870 -0.051 0.000 1.144 64 L CA -1.679 53.177 54.840 0.026 0.000 0.863 64 L CB 0.201 42.295 42.059 0.057 0.000 1.140 64 L HN 0.388 nan 8.230 nan 0.000 0.463 65 P HA -0.203 nan 4.420 nan 0.000 0.216 65 P C 0.620 177.647 177.300 -0.455 0.000 1.154 65 P CA 1.592 64.449 63.100 -0.405 0.000 0.865 65 P CB 0.084 31.370 31.700 -0.689 0.000 0.789 66 H N -2.048 117.062 119.070 0.066 0.000 2.512 66 H HA 0.420 4.976 4.556 0.001 0.000 0.276 66 H C 1.411 176.801 175.328 0.104 0.000 1.126 66 H CA 0.303 56.366 56.048 0.025 0.000 1.060 66 H CB -0.341 29.384 29.762 -0.062 0.000 1.646 66 H HN 0.104 nan 8.280 nan 0.000 0.571 67 G N 1.199 110.101 108.800 0.171 0.000 2.633 67 G HA2 -0.289 3.672 3.960 0.001 0.000 0.263 67 G HA3 -0.289 3.672 3.960 0.001 0.000 0.263 67 G C 0.454 175.535 174.900 0.300 0.000 1.310 67 G CA 0.108 45.324 45.100 0.192 0.000 0.914 67 G HN 0.378 nan 8.290 nan 0.000 0.569 68 L N 1.039 122.399 121.223 0.228 0.000 2.906 68 L HA 0.454 4.794 4.340 0.001 0.000 0.255 68 L C 2.056 179.050 176.870 0.207 0.000 1.166 68 L CA 0.516 55.442 54.840 0.144 0.000 0.977 68 L CB 0.264 42.346 42.059 0.038 0.000 1.313 68 L HN 1.986 nan 8.230 nan 0.000 0.549 69 G N 1.712 110.733 108.800 0.368 0.000 2.296 69 G HA2 -0.351 3.610 3.960 0.001 0.000 0.282 69 G HA3 -0.351 3.610 3.960 0.001 0.000 0.282 69 G C 0.193 175.189 174.900 0.160 0.000 1.014 69 G CA 1.173 46.463 45.100 0.316 0.000 0.812 69 G HN 0.478 nan 8.290 nan 0.000 0.508 70 K N -0.827 119.640 120.400 0.111 0.000 2.350 70 K HA 0.611 4.931 4.320 0.001 0.000 0.241 70 K C -0.240 176.392 176.600 0.054 0.000 0.994 70 K CA -1.027 55.301 56.287 0.068 0.000 0.839 70 K CB 1.184 33.711 32.500 0.045 0.000 1.244 70 K HN 0.022 nan 8.250 nan 0.000 0.443 71 Q N 1.385 121.209 119.800 0.039 0.000 2.230 71 Q HA 0.351 4.691 4.340 0.001 0.000 0.253 71 Q C -1.380 174.638 176.000 0.029 0.000 0.919 71 Q CA -0.685 55.137 55.803 0.032 0.000 0.908 71 Q CB 2.092 30.845 28.738 0.025 0.000 1.245 71 Q HN 0.433 nan 8.270 nan 0.000 0.437 72 V N 3.960 123.893 119.914 0.031 0.000 2.532 72 V HA 0.354 4.475 4.120 0.001 0.000 0.294 72 V C -1.039 175.084 176.094 0.048 0.000 1.036 72 V CA -0.708 61.614 62.300 0.038 0.000 0.876 72 V CB 1.339 33.184 31.823 0.037 0.000 1.012 72 V HN 0.700 nan 8.190 nan 0.000 0.432 73 R N 5.065 125.609 120.500 0.072 0.000 2.291 73 R HA 0.468 4.809 4.340 0.001 0.000 0.333 73 R C -0.604 175.794 176.300 0.163 0.000 1.082 73 R CA -0.250 55.919 56.100 0.114 0.000 0.948 73 R CB 1.201 31.609 30.300 0.181 0.000 1.009 73 R HN 0.596 nan 8.270 nan 0.000 0.460 74 V N 5.531 125.510 119.914 0.109 0.000 2.407 74 V HA 0.184 4.304 4.120 0.001 0.000 0.278 74 V C -0.243 175.948 176.094 0.160 0.000 1.037 74 V CA -0.759 61.604 62.300 0.105 0.000 0.900 74 V CB 1.317 33.169 31.823 0.048 0.000 0.983 74 V HN 0.468 nan 8.190 nan 0.000 0.459 75 L N 5.631 126.923 121.223 0.115 0.000 2.296 75 L HA 0.892 5.233 4.340 0.001 0.000 0.286 75 L C 0.044 176.926 176.870 0.019 0.000 1.023 75 L CA -0.172 54.737 54.840 0.117 0.000 0.812 75 L CB 1.128 43.079 42.059 -0.180 0.000 1.223 75 L HN 0.707 nan 8.230 nan 0.000 0.421 76 A N 6.329 129.186 122.820 0.062 0.000 2.343 76 A HA 0.788 5.109 4.320 0.001 0.000 0.316 76 A C -0.888 176.705 177.584 0.015 0.000 1.104 76 A CA -0.463 51.585 52.037 0.019 0.000 0.768 76 A CB 0.709 19.725 19.000 0.027 0.000 1.213 76 A HN 0.709 nan 8.150 nan 0.000 0.456 77 I N 2.158 122.719 120.570 -0.015 0.000 2.355 77 I HA 0.621 4.791 4.170 0.001 0.000 0.288 77 I C 0.415 176.520 176.117 -0.019 0.000 0.999 77 I CA -0.016 61.274 61.300 -0.017 0.000 1.163 77 I CB 1.690 39.670 38.000 -0.033 0.000 1.316 77 I HN 0.796 nan 8.210 nan 0.000 0.454 78 A N 6.445 129.263 122.820 -0.003 0.000 2.552 78 A HA 0.816 5.137 4.320 0.001 0.000 0.288 78 A C -1.307 176.289 177.584 0.021 0.000 1.193 78 A CA -0.729 51.312 52.037 0.007 0.000 0.713 78 A CB 2.175 21.189 19.000 0.023 0.000 1.305 78 A HN 0.593 nan 8.150 nan 0.000 0.424 79 K N -0.663 119.764 120.400 0.046 0.000 2.426 79 K HA 0.549 4.869 4.320 0.001 0.000 0.251 79 K C 0.617 177.254 176.600 0.061 0.000 0.941 79 K CA 0.321 56.639 56.287 0.052 0.000 0.808 79 K CB 1.780 34.321 32.500 0.068 0.000 1.265 79 K HN 2.072 nan 8.250 nan 0.000 0.432 80 G N 2.328 111.153 108.800 0.042 0.000 2.611 80 G HA2 -0.370 3.590 3.960 0.001 0.000 0.301 80 G HA3 -0.370 3.590 3.960 0.001 0.000 0.301 80 G C 0.642 175.562 174.900 0.033 0.000 1.233 80 G CA 0.669 45.789 45.100 0.035 0.000 0.993 80 G HN 0.800 nan 8.290 nan 0.000 0.553 81 E N 0.526 120.745 120.200 0.031 0.000 2.265 81 E HA -0.074 4.277 4.350 0.001 0.000 0.196 81 E C 2.319 178.941 176.600 0.038 0.000 0.996 81 E CA 0.914 57.330 56.400 0.027 0.000 0.832 81 E CB -0.086 29.624 29.700 0.018 0.000 0.756 81 E HN 0.299 nan 8.360 nan 0.000 0.491 82 K N 0.556 120.991 120.400 0.058 0.000 2.360 82 K HA -0.069 4.251 4.320 0.001 0.000 0.201 82 K C 1.818 178.447 176.600 0.048 0.000 1.046 82 K CA 0.567 56.896 56.287 0.070 0.000 0.945 82 K CB -0.102 32.466 32.500 0.113 0.000 0.750 82 K HN 0.286 nan 8.250 nan 0.000 0.464 83 I N 0.667 121.260 120.570 0.038 0.000 2.252 83 I HA -0.278 3.893 4.170 0.001 0.000 0.245 83 I C 2.073 178.206 176.117 0.026 0.000 1.102 83 I CA 1.243 62.560 61.300 0.029 0.000 1.385 83 I CB -0.105 37.908 38.000 0.023 0.000 1.064 83 I HN 0.136 nan 8.210 nan 0.000 0.414 84 K N 0.657 121.071 120.400 0.024 0.000 2.002 84 K HA -0.246 4.075 4.320 0.001 0.000 0.209 84 K C 2.039 178.652 176.600 0.021 0.000 1.048 84 K CA 1.689 57.987 56.287 0.019 0.000 0.930 84 K CB -0.258 32.252 32.500 0.016 0.000 0.714 84 K HN 0.272 nan 8.250 nan 0.000 0.438 85 E N 0.922 121.138 120.200 0.026 0.000 2.097 85 E HA -0.259 4.091 4.350 0.001 0.000 0.196 85 E C 1.863 178.478 176.600 0.026 0.000 1.000 85 E CA 1.378 57.794 56.400 0.027 0.000 0.804 85 E CB -0.077 29.645 29.700 0.037 0.000 0.740 85 E HN 0.341 nan 8.360 nan 0.000 0.454 86 A N 0.807 123.643 122.820 0.028 0.000 1.930 86 A HA -0.185 4.135 4.320 0.001 0.000 0.217 86 A C 1.909 179.504 177.584 0.019 0.000 1.175 86 A CA 1.521 53.573 52.037 0.024 0.000 0.627 86 A CB -0.413 18.603 19.000 0.027 0.000 0.815 86 A HN 0.383 nan 8.150 nan 0.000 0.443 87 E N 0.069 120.280 120.200 0.018 0.000 2.072 87 E HA -0.160 4.191 4.350 0.001 0.000 0.191 87 E C 1.529 178.133 176.600 0.007 0.000 0.985 87 E CA 1.135 57.542 56.400 0.011 0.000 0.801 87 E CB -0.228 29.479 29.700 0.013 0.000 0.750 87 E HN 0.693 nan 8.360 nan 0.000 0.452 88 E N 0.191 120.397 120.200 0.010 0.000 2.515 88 E HA -0.049 4.302 4.350 0.001 0.000 0.201 88 E C 1.276 177.881 176.600 0.008 0.000 1.071 88 E CA 0.328 56.733 56.400 0.008 0.000 0.880 88 E CB 0.170 29.877 29.700 0.011 0.000 0.828 88 E HN 0.192 nan 8.360 nan 0.000 0.540 89 A N -0.144 122.681 122.820 0.009 0.000 2.343 89 A HA 0.395 4.715 4.320 0.001 0.000 0.223 89 A C 1.608 179.195 177.584 0.005 0.000 1.214 89 A CA 0.569 52.612 52.037 0.010 0.000 0.900 89 A CB 0.446 19.455 19.000 0.014 0.000 0.942 89 A HN 0.279 nan 8.150 nan 0.000 0.507 90 G N -1.552 107.247 108.800 -0.002 0.000 2.184 90 G HA2 0.174 4.134 3.960 0.001 0.000 0.206 90 G HA3 0.174 4.134 3.960 0.001 0.000 0.206 90 G C 0.463 175.348 174.900 -0.024 0.000 0.995 90 G CA 0.046 45.139 45.100 -0.012 0.000 0.651 90 G HN 1.557 nan 8.290 nan 0.000 0.511 91 A N 0.332 123.144 122.820 -0.013 0.000 2.567 91 A HA 0.447 4.767 4.320 0.001 0.000 0.240 91 A C 1.168 178.709 177.584 -0.073 0.000 1.053 91 A CA 1.386 53.415 52.037 -0.014 0.000 0.755 91 A CB 0.059 19.071 19.000 0.019 0.000 0.978 91 A HN 0.383 nan 8.150 nan 0.000 0.507 92 D N -0.056 120.257 120.400 -0.145 0.000 2.144 92 D HA -0.002 4.639 4.640 0.001 0.000 0.199 92 D C -0.524 175.365 176.300 -0.684 0.000 0.984 92 D CA 2.076 55.801 54.000 -0.458 0.000 0.834 92 D CB -0.098 40.368 40.800 -0.555 0.000 0.955 92 D HN 0.651 nan 8.370 nan 0.000 0.465 93 Y N -0.940 119.457 120.300 0.162 0.000 2.362 93 Y HA 0.482 5.033 4.550 0.001 0.000 0.326 93 Y C -0.828 175.144 175.900 0.119 0.000 1.083 93 Y CA -1.168 57.048 58.100 0.193 0.000 1.073 93 Y CB 1.540 40.261 38.460 0.435 0.000 1.211 93 Y HN -0.386 nan 8.280 nan 0.000 0.433 94 V N 2.823 122.846 119.914 0.181 0.000 2.495 94 V HA 0.977 5.097 4.120 0.001 0.000 0.298 94 V C 0.134 176.265 176.094 0.063 0.000 1.031 94 V CA -0.421 61.938 62.300 0.099 0.000 0.871 94 V CB 1.571 33.427 31.823 0.056 0.000 0.988 94 V HN 0.976 nan 8.190 nan 0.000 0.432 95 G N 2.189 111.011 108.800 0.037 0.000 2.708 95 G HA2 0.757 4.717 3.960 0.001 0.000 0.289 95 G HA3 0.757 4.717 3.960 0.001 0.000 0.289 95 G C -0.488 174.409 174.900 -0.005 0.000 1.416 95 G CA -0.113 44.987 45.100 -0.000 0.000 0.829 95 G HN 0.993 nan 8.290 nan 0.000 0.480 96 G N -1.484 107.307 108.800 -0.016 0.000 2.705 96 G HA2 0.494 4.455 3.960 0.001 0.000 0.299 96 G HA3 0.494 4.455 3.960 0.001 0.000 0.299 96 G C 0.445 175.334 174.900 -0.018 0.000 1.315 96 G CA -0.293 44.800 45.100 -0.011 0.000 1.045 96 G HN 0.565 nan 8.290 nan 0.000 0.517 97 E N -0.387 119.805 120.200 -0.013 0.000 2.393 97 E HA -0.158 4.192 4.350 0.001 0.000 0.201 97 E C 1.704 178.292 176.600 -0.020 0.000 1.025 97 E CA 1.189 57.580 56.400 -0.015 0.000 0.856 97 E CB 0.140 29.835 29.700 -0.009 0.000 0.771 97 E HN 0.506 nan 8.360 nan 0.000 0.526 98 E N -0.053 120.132 120.200 -0.026 0.000 2.482 98 E HA -0.080 4.270 4.350 0.001 0.000 0.196 98 E C 1.264 177.831 176.600 -0.055 0.000 1.047 98 E CA 0.432 56.811 56.400 -0.035 0.000 0.869 98 E CB 0.150 29.827 29.700 -0.037 0.000 0.836 98 E HN 0.247 nan 8.360 nan 0.000 0.520 99 I N -0.018 120.515 120.570 -0.061 0.000 3.603 99 I HA 0.026 4.196 4.170 0.001 0.000 0.297 99 I C 1.591 177.679 176.117 -0.047 0.000 1.269 99 I CA 0.263 61.505 61.300 -0.098 0.000 1.361 99 I CB -0.535 37.396 38.000 -0.115 0.000 1.063 99 I HN 0.107 nan 8.210 nan 0.000 0.448 100 I N 0.844 121.405 120.570 -0.015 0.000 2.423 100 I HA -0.311 3.860 4.170 0.001 0.000 0.254 100 I C 2.611 178.745 176.117 0.029 0.000 1.151 100 I CA 1.173 62.483 61.300 0.017 0.000 1.421 100 I CB -0.266 37.738 38.000 0.008 0.000 1.079 100 I HN 0.193 nan 8.210 nan 0.000 0.431 101 Q N 1.157 120.956 119.800 -0.001 0.000 1.967 101 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 101 Q C 2.128 178.136 176.000 0.014 0.000 0.985 101 Q CA 1.779 57.582 55.803 0.001 0.000 0.839 101 Q CB -0.200 28.524 28.738 -0.023 0.000 0.906 101 Q HN 0.281 nan 8.270 nan 0.000 0.423 102 K N -0.145 120.232 120.400 -0.038 0.000 2.071 102 K HA -0.238 4.082 4.320 0.001 0.000 0.217 102 K C 2.080 178.780 176.600 0.166 0.000 1.054 102 K CA 1.979 58.241 56.287 -0.041 0.000 0.937 102 K CB -0.570 31.732 32.500 -0.330 0.000 0.719 102 K HN 0.315 nan 8.250 nan 0.000 0.454 103 I N 0.497 121.225 120.570 0.263 0.000 2.226 103 I HA -0.270 3.900 4.170 0.001 0.000 0.245 103 I C 2.337 178.569 176.117 0.191 0.000 1.100 103 I CA 0.699 62.211 61.300 0.353 0.000 1.374 103 I CB -0.259 37.959 38.000 0.363 0.000 1.057 103 I HN 0.092 nan 8.210 nan 0.000 0.413 104 L N 0.709 122.006 121.223 0.123 0.000 2.127 104 L HA -0.253 4.088 4.340 0.001 0.000 0.211 104 L C 1.893 178.803 176.870 0.065 0.000 1.089 104 L CA 1.939 56.825 54.840 0.076 0.000 0.757 104 L CB -0.718 41.370 42.059 0.048 0.000 0.899 104 L HN 0.241 nan 8.230 nan 0.000 0.434 105 D N -1.955 118.488 120.400 0.072 0.000 2.213 105 D HA 0.099 4.740 4.640 0.001 0.000 0.205 105 D C 1.747 178.088 176.300 0.068 0.000 0.961 105 D CA 1.305 55.339 54.000 0.056 0.000 0.853 105 D CB 0.617 41.440 40.800 0.039 0.000 0.967 105 D HN 0.435 nan 8.370 nan 0.000 0.496 106 G N -0.675 108.190 108.800 0.109 0.000 4.081 106 G HA2 -0.139 3.822 3.960 0.001 0.000 0.192 106 G HA3 -0.139 3.822 3.960 0.001 0.000 0.192 106 G C -0.670 174.305 174.900 0.125 0.000 0.917 106 G CA -0.456 44.699 45.100 0.091 0.000 0.915 106 G HN 0.117 nan 8.290 nan 0.000 0.330 107 W N 2.663 123.942 121.300 -0.035 0.000 2.580 107 W HA 0.293 4.954 4.660 0.001 0.000 0.337 107 W C 0.532 177.003 176.519 -0.080 0.000 1.088 107 W CA 1.097 58.408 57.345 -0.056 0.000 1.189 107 W CB 0.253 29.699 29.460 -0.023 0.000 1.131 107 W HN 0.113 nan 8.180 nan 0.000 0.563 108 M N 5.937 125.186 119.600 -0.585 0.000 3.340 108 M HA -0.019 4.461 4.480 0.001 0.000 0.471 108 M C -0.426 175.111 176.300 -1.270 0.000 1.550 108 M CA -0.055 54.707 55.300 -0.897 0.000 0.754 108 M CB -0.179 32.130 32.600 -0.484 0.000 1.485 108 M HN 0.376 nan 8.290 nan 0.000 0.530 109 D N 1.602 121.168 120.400 -1.390 0.000 2.524 109 D HA 0.457 5.098 4.640 0.001 0.000 0.222 109 D C -0.462 175.399 176.300 -0.730 0.000 1.142 109 D CA -0.102 53.340 54.000 -0.930 0.000 0.973 109 D CB -0.236 40.194 40.800 -0.616 0.000 1.025 109 D HN 0.193 nan 8.370 nan 0.000 0.519 110 F N -1.440 118.310 119.950 -0.334 0.000 2.769 110 F HA 0.320 4.848 4.527 0.001 0.000 0.313 110 F C -0.728 175.010 175.800 -0.102 0.000 1.146 110 F CA -1.278 56.632 58.000 -0.151 0.000 0.934 110 F CB 0.640 39.531 39.000 -0.181 0.000 1.283 110 F HN -0.245 nan 8.300 nan 0.000 0.443 111 D N 0.822 121.363 120.400 0.236 0.000 2.449 111 D HA 0.530 5.170 4.640 0.001 0.000 0.210 111 D C 0.198 176.595 176.300 0.160 0.000 1.094 111 D CA 0.777 54.861 54.000 0.139 0.000 0.846 111 D CB 1.228 42.067 40.800 0.065 0.000 1.003 111 D HN 0.819 nan 8.370 nan 0.000 0.504 112 A N 0.157 123.084 122.820 0.178 0.000 2.594 112 A HA 0.648 4.969 4.320 0.001 0.000 0.295 112 A C -1.430 176.149 177.584 -0.009 0.000 1.071 112 A CA -0.597 51.485 52.037 0.076 0.000 0.685 112 A CB 1.662 20.690 19.000 0.046 0.000 1.285 112 A HN -0.103 nan 8.150 nan 0.000 0.405 113 V N 1.116 120.991 119.914 -0.065 0.000 2.709 113 V HA 0.766 4.886 4.120 0.001 0.000 0.308 113 V C -0.194 175.853 176.094 -0.078 0.000 1.062 113 V CA -0.491 61.725 62.300 -0.140 0.000 0.901 113 V CB 1.459 33.142 31.823 -0.233 0.000 1.003 113 V HN 1.525 nan 8.190 nan 0.000 0.425 114 V N 0.771 120.645 119.914 -0.067 0.000 3.040 114 V HA 1.116 5.237 4.120 0.001 0.000 0.312 114 V C -0.327 175.731 176.094 -0.060 0.000 1.115 114 V CA -0.630 61.639 62.300 -0.053 0.000 0.998 114 V CB 1.782 33.586 31.823 -0.032 0.000 1.042 114 V HN 1.567 nan 8.190 nan 0.000 0.433 115 A N 1.420 124.197 122.820 -0.072 0.000 2.606 115 A HA 0.921 5.242 4.320 0.001 0.000 0.293 115 A C -0.211 177.291 177.584 -0.137 0.000 1.082 115 A CA -0.124 51.860 52.037 -0.088 0.000 0.685 115 A CB 1.518 20.465 19.000 -0.088 0.000 1.284 115 A HN 1.782 nan 8.150 nan 0.000 0.408 116 T N -0.528 113.925 114.554 -0.169 0.000 2.899 116 T HA 0.523 4.873 4.350 0.001 0.000 0.284 116 T C -2.093 172.352 174.700 -0.425 0.000 1.004 116 T CA -1.478 60.417 62.100 -0.341 0.000 1.043 116 T CB 0.964 69.680 68.868 -0.253 0.000 1.013 116 T HN 0.236 nan 8.240 nan 0.000 0.518 117 P HA -0.094 nan 4.420 nan 0.000 0.218 117 P C 0.914 178.057 177.300 -0.263 0.000 1.148 117 P CA 1.022 63.835 63.100 -0.477 0.000 0.822 117 P CB -0.118 31.233 31.700 -0.582 0.000 0.784 118 D N -1.131 119.128 120.400 -0.235 0.000 2.338 118 D HA -0.016 4.625 4.640 0.001 0.000 0.239 118 D C 0.686 176.975 176.300 -0.019 0.000 1.095 118 D CA 0.040 54.031 54.000 -0.015 0.000 0.888 118 D CB -0.808 40.086 40.800 0.156 0.000 0.899 118 D HN 0.127 nan 8.370 nan 0.000 0.525 122 A N 0.874 123.687 122.820 -0.012 0.000 1.854 122 A HA 0.351 4.672 4.320 0.001 0.000 0.214 122 A C 2.490 180.068 177.584 -0.011 0.000 1.192 122 A CA 2.249 54.280 52.037 -0.009 0.000 0.611 122 A CB -0.837 18.158 19.000 -0.009 0.000 0.832 122 A HN 0.716 nan 8.150 nan 0.000 0.442 123 V N 0.336 120.238 119.914 -0.019 0.000 2.317 123 V HA -0.273 3.848 4.120 0.001 0.000 0.251 123 V C 2.785 178.870 176.094 -0.015 0.000 1.065 123 V CA 2.183 64.471 62.300 -0.021 0.000 1.049 123 V CB -1.555 30.247 31.823 -0.035 0.000 0.651 123 V HN 0.635 nan 8.190 nan 0.000 0.450 124 G N 0.106 108.896 108.800 -0.017 0.000 2.433 124 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 124 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 124 G C 1.872 176.769 174.900 -0.005 0.000 1.186 124 G CA 1.473 46.566 45.100 -0.012 0.000 0.779 124 G HN 0.651 nan 8.290 nan 0.000 0.543 125 S N 0.268 115.966 115.700 -0.004 0.000 2.357 125 S HA 0.093 4.563 4.470 0.001 0.000 0.221 125 S C 1.345 175.948 174.600 0.004 0.000 1.031 125 S CA 0.634 58.834 58.200 0.000 0.000 0.982 125 S CB -0.042 63.158 63.200 -0.000 0.000 0.853 125 S HN 0.192 nan 8.310 nan 0.000 0.458 129 R N 0.733 121.242 120.500 0.015 0.000 2.236 129 R HA 0.355 4.695 4.340 0.001 0.000 0.208 129 R C 1.754 178.066 176.300 0.021 0.000 1.036 129 R CA 0.929 57.038 56.100 0.016 0.000 1.001 129 R CB -0.247 30.061 30.300 0.013 0.000 0.896 129 R HN 0.443 nan 8.270 nan 0.000 0.464 130 I N 0.803 121.392 120.570 0.031 0.000 2.726 130 I HA -0.075 4.095 4.170 0.001 0.000 0.243 130 I C 2.197 178.343 176.117 0.049 0.000 1.082 130 I CA 0.383 61.708 61.300 0.042 0.000 1.447 130 I CB -0.209 37.829 38.000 0.064 0.000 1.250 130 I HN -0.015 nan 8.210 nan 0.000 0.453 131 L N 0.976 122.233 121.223 0.058 0.000 2.093 131 L HA -0.022 4.319 4.340 0.001 0.000 0.208 131 L C 2.698 179.589 176.870 0.036 0.000 1.085 131 L CA 1.366 56.242 54.840 0.061 0.000 0.755 131 L CB -1.228 40.859 42.059 0.047 0.000 0.904 131 L HN 0.340 nan 8.230 nan 0.000 0.435 132 G N 1.173 109.987 108.800 0.023 0.000 2.459 132 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 132 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 132 G C -0.545 174.363 174.900 0.014 0.000 1.183 132 G CA 0.763 45.871 45.100 0.014 0.000 0.776 132 G HN 0.331 nan 8.290 nan 0.000 0.552 133 P HA -0.058 nan 4.420 nan 0.000 0.218 133 P C 1.648 178.954 177.300 0.009 0.000 1.148 133 P CA 0.951 64.056 63.100 0.010 0.000 0.822 133 P CB -0.002 31.703 31.700 0.008 0.000 0.784 134 R N -1.781 118.728 120.500 0.015 0.000 2.310 134 R HA 0.264 4.604 4.340 0.001 0.000 0.202 134 R C 1.195 177.505 176.300 0.017 0.000 0.933 134 R CA 0.619 56.728 56.100 0.015 0.000 1.054 134 R CB -0.453 29.860 30.300 0.023 0.000 0.985 134 R HN 0.119 nan 8.270 nan 0.000 0.489 135 G N 1.232 110.042 108.800 0.016 0.000 2.176 135 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 135 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 135 G C 0.405 175.314 174.900 0.015 0.000 1.024 135 G CA 0.015 45.122 45.100 0.012 0.000 0.755 135 G HN 0.331 nan 8.290 nan 0.000 0.507 136 L N -0.599 120.640 121.223 0.026 0.000 2.766 136 L HA 0.361 4.702 4.340 0.001 0.000 0.242 136 L C 1.259 178.132 176.870 0.005 0.000 1.136 136 L CA -0.562 54.297 54.840 0.031 0.000 0.933 136 L CB 0.213 42.322 42.059 0.083 0.000 1.241 136 L HN 0.251 nan 8.230 nan 0.000 0.522 137 L N 2.841 124.065 121.223 0.001 0.000 2.462 137 L HA 0.242 4.583 4.340 0.001 0.000 0.272 137 L C -1.936 174.919 176.870 -0.025 0.000 1.166 137 L CA -1.033 53.800 54.840 -0.013 0.000 0.880 137 L CB 0.748 42.803 42.059 -0.007 0.000 1.142 137 L HN -0.139 nan 8.230 nan 0.000 0.473 138 P HA 0.079 nan 4.420 nan 0.000 0.265 138 P C -0.789 176.486 177.300 -0.042 0.000 1.187 138 P CA 0.310 63.382 63.100 -0.046 0.000 0.766 138 P CB 0.437 32.101 31.700 -0.059 0.000 0.820 139 N N 3.235 121.909 118.700 -0.042 0.000 2.516 139 N HA 0.176 4.917 4.740 0.001 0.000 0.268 139 N C -2.501 172.984 175.510 -0.040 0.000 1.096 139 N CA -1.932 51.095 53.050 -0.038 0.000 0.954 139 N CB 1.636 40.105 38.487 -0.030 0.000 1.676 139 N HN -0.051 nan 8.380 nan 0.000 0.490 140 P HA -0.115 nan 4.420 nan 0.000 0.216 140 P C 0.698 177.981 177.300 -0.029 0.000 1.154 140 P CA 1.764 64.844 63.100 -0.032 0.000 0.865 140 P CB 0.376 32.062 31.700 -0.024 0.000 0.789 141 K N -0.838 119.544 120.400 -0.029 0.000 2.280 141 K HA -0.026 4.294 4.320 0.001 0.000 0.202 141 K C 1.798 178.356 176.600 -0.070 0.000 1.047 141 K CA 1.316 57.581 56.287 -0.036 0.000 0.942 141 K CB -0.365 32.118 32.500 -0.028 0.000 0.739 141 K HN 0.092 nan 8.250 nan 0.000 0.457 142 A N 0.166 122.947 122.820 -0.065 0.000 2.345 142 A HA 0.287 4.608 4.320 0.001 0.000 0.225 142 A C 1.222 178.765 177.584 -0.069 0.000 1.243 142 A CA 0.424 52.412 52.037 -0.081 0.000 0.875 142 A CB -0.123 18.842 19.000 -0.059 0.000 0.929 142 A HN 0.323 nan 8.150 nan 0.000 0.502 143 G N -0.113 108.655 108.800 -0.053 0.000 2.203 143 G HA2 -0.313 3.648 3.960 0.001 0.000 0.263 143 G HA3 -0.313 3.648 3.960 0.001 0.000 0.263 143 G C 0.697 175.578 174.900 -0.032 0.000 1.012 143 G CA 1.281 46.360 45.100 -0.036 0.000 0.749 143 G HN 1.255 nan 8.290 nan 0.000 0.512 144 T N -3.186 111.344 114.554 -0.039 0.000 3.134 144 T HA 0.575 4.926 4.350 0.001 0.000 0.260 144 T C 0.323 174.991 174.700 -0.054 0.000 1.027 144 T CA 0.302 62.378 62.100 -0.040 0.000 0.913 144 T CB 1.209 70.054 68.868 -0.039 0.000 1.046 144 T HN 0.642 nan 8.240 nan 0.000 0.553 145 V N 0.835 120.712 119.914 -0.061 0.000 2.588 145 V HA 0.885 5.005 4.120 0.001 0.000 0.304 145 V C 0.291 176.326 176.094 -0.100 0.000 1.042 145 V CA -0.278 61.966 62.300 -0.093 0.000 0.877 145 V CB 1.323 33.088 31.823 -0.097 0.000 0.996 145 V HN 0.726 nan 8.190 nan 0.000 0.425 146 G N 2.199 110.909 108.800 -0.150 0.000 2.377 146 G HA2 0.376 4.337 3.960 0.001 0.000 0.297 146 G HA3 0.376 4.337 3.960 0.001 0.000 0.297 146 G C -0.746 174.069 174.900 -0.141 0.000 1.547 146 G CA -0.584 44.442 45.100 -0.124 0.000 0.833 146 G HN 0.307 nan 8.290 nan 0.000 0.583 147 F N 0.677 120.628 119.950 0.001 0.000 2.615 147 F HA 0.111 4.639 4.527 0.001 0.000 0.297 147 F C 2.152 177.953 175.800 0.003 0.000 1.124 147 F CA 0.612 58.613 58.000 0.002 0.000 1.451 147 F CB 0.361 39.362 39.000 0.002 0.000 1.103 147 F HN 0.478 nan 8.300 nan 0.000 0.569 148 N N 1.107 119.904 118.700 0.163 0.000 2.843 148 N HA -0.039 4.701 4.740 0.001 0.000 0.284 148 N C 1.315 176.863 175.510 0.063 0.000 1.274 148 N CA 0.122 53.232 53.050 0.099 0.000 1.045 148 N CB -0.495 38.037 38.487 0.074 0.000 1.370 148 N HN 0.220 nan 8.380 nan 0.000 0.525 149 I N 0.972 121.580 120.570 0.063 0.000 2.194 149 I HA -0.157 4.014 4.170 0.001 0.000 0.246 149 I C 2.087 178.222 176.117 0.029 0.000 1.093 149 I CA 1.336 62.656 61.300 0.032 0.000 1.355 149 I CB -0.585 37.433 38.000 0.030 0.000 1.046 149 I HN 0.382 nan 8.210 nan 0.000 0.413 150 G N -0.687 108.135 108.800 0.037 0.000 2.421 150 G HA2 -0.315 3.646 3.960 0.001 0.000 0.216 150 G HA3 -0.315 3.646 3.960 0.001 0.000 0.216 150 G C 1.612 176.527 174.900 0.025 0.000 1.171 150 G CA 0.871 45.988 45.100 0.029 0.000 0.775 150 G HN 0.527 nan 8.290 nan 0.000 0.543 151 E N -0.041 120.176 120.200 0.029 0.000 2.077 151 E HA -0.102 4.249 4.350 0.001 0.000 0.193 151 E C 2.526 179.141 176.600 0.024 0.000 0.989 151 E CA 0.727 57.143 56.400 0.027 0.000 0.800 151 E CB -0.173 29.546 29.700 0.031 0.000 0.746 151 E HN 0.523 nan 8.360 nan 0.000 0.452 152 I N 0.744 121.327 120.570 0.022 0.000 2.179 152 I HA -0.303 3.867 4.170 0.001 0.000 0.242 152 I C 2.361 178.487 176.117 0.015 0.000 1.088 152 I CA 1.030 62.339 61.300 0.015 0.000 1.357 152 I CB -0.205 37.799 38.000 0.006 0.000 1.051 152 I HN 0.197 nan 8.210 nan 0.000 0.409 153 I N 0.269 120.848 120.570 0.015 0.000 2.163 153 I HA -0.304 3.867 4.170 0.001 0.000 0.243 153 I C 2.728 178.855 176.117 0.017 0.000 1.085 153 I CA 1.441 62.750 61.300 0.015 0.000 1.347 153 I CB -0.438 37.571 38.000 0.015 0.000 1.044 153 I HN 0.141 nan 8.210 nan 0.000 0.408 154 R N 0.593 121.104 120.500 0.018 0.000 2.083 154 R HA -0.191 4.150 4.340 0.001 0.000 0.237 154 R C 2.243 178.556 176.300 0.022 0.000 1.137 154 R CA 1.614 57.726 56.100 0.019 0.000 0.951 154 R CB -0.344 29.968 30.300 0.019 0.000 0.851 154 R HN 0.440 nan 8.270 nan 0.000 0.434 155 E N 0.479 120.694 120.200 0.024 0.000 2.058 155 E HA -0.202 4.149 4.350 0.001 0.000 0.194 155 E C 2.036 178.653 176.600 0.029 0.000 0.997 155 E CA 1.296 57.713 56.400 0.027 0.000 0.801 155 E CB -0.112 29.605 29.700 0.028 0.000 0.746 155 E HN 0.323 nan 8.360 nan 0.000 0.450 156 I N 0.958 121.543 120.570 0.025 0.000 2.179 156 I HA -0.270 3.901 4.170 0.001 0.000 0.242 156 I C 2.309 178.443 176.117 0.029 0.000 1.088 156 I CA 0.931 62.246 61.300 0.025 0.000 1.357 156 I CB -0.218 37.794 38.000 0.020 0.000 1.051 156 I HN -0.011 nan 8.210 nan 0.000 0.409 157 K N 0.977 121.393 120.400 0.026 0.000 2.152 157 K HA -0.089 4.231 4.320 0.001 0.000 0.206 157 K C 1.839 178.459 176.600 0.033 0.000 1.048 157 K CA 1.426 57.729 56.287 0.026 0.000 0.933 157 K CB -0.401 32.111 32.500 0.019 0.000 0.721 157 K HN 0.330 nan 8.250 nan 0.000 0.447 158 A N -0.044 122.797 122.820 0.034 0.000 2.259 158 A HA 0.290 4.610 4.320 0.001 0.000 0.208 158 A C 1.049 178.664 177.584 0.050 0.000 1.201 158 A CA 0.840 52.901 52.037 0.039 0.000 0.824 158 A CB -0.156 18.863 19.000 0.033 0.000 0.838 158 A HN 0.345 nan 8.150 nan 0.000 0.485 159 G N -0.558 108.272 108.800 0.051 0.000 2.141 159 G HA2 -0.207 3.753 3.960 0.001 0.000 0.195 159 G HA3 -0.207 3.753 3.960 0.001 0.000 0.195 159 G C 0.112 175.043 174.900 0.052 0.000 1.012 159 G CA 0.070 45.206 45.100 0.059 0.000 0.696 159 G HN 0.740 nan 8.290 nan 0.000 0.508 160 R N 0.487 121.015 120.500 0.046 0.000 2.438 160 R HA 0.594 4.934 4.340 0.001 0.000 0.287 160 R C 1.046 177.376 176.300 0.050 0.000 1.077 160 R CA -0.144 55.989 56.100 0.054 0.000 1.034 160 R CB 0.197 30.526 30.300 0.047 0.000 0.993 160 R HN 0.662 nan 8.270 nan 0.000 0.459 161 I N -0.869 119.746 120.570 0.075 0.000 2.863 161 I HA 0.542 4.712 4.170 0.001 0.000 0.311 161 I C -0.569 175.598 176.117 0.084 0.000 1.026 161 I CA -0.976 60.362 61.300 0.064 0.000 1.077 161 I CB 1.884 39.904 38.000 0.034 0.000 1.262 161 I HN 0.595 nan 8.210 nan 0.000 0.461 162 E N 2.480 122.704 120.200 0.039 0.000 2.212 162 E HA 0.606 4.956 4.350 0.001 0.000 0.270 162 E C -1.833 174.816 176.600 0.083 0.000 0.956 162 E CA -0.830 55.541 56.400 -0.048 0.000 0.825 162 E CB 1.930 31.588 29.700 -0.069 0.000 1.167 162 E HN 0.566 nan 8.360 nan 0.000 0.400 163 F N 0.884 120.847 119.950 0.022 0.000 2.581 163 F HA 0.619 5.147 4.527 0.001 0.000 0.311 163 F C -1.013 174.800 175.800 0.023 0.000 1.113 163 F CA -1.059 56.975 58.000 0.057 0.000 0.935 163 F CB 1.340 40.473 39.000 0.220 0.000 1.232 163 F HN 0.331 nan 8.300 nan 0.000 0.445 164 R N 3.520 124.141 120.500 0.201 0.000 2.508 164 R HA 0.278 4.619 4.340 0.001 0.000 0.283 164 R C -1.212 175.171 176.300 0.138 0.000 1.120 164 R CA -0.702 55.468 56.100 0.117 0.000 0.958 164 R CB 1.347 31.674 30.300 0.045 0.000 1.215 164 R HN 1.017 nan 8.270 nan 0.000 0.427 165 N N 2.496 121.271 118.700 0.125 0.000 2.441 165 N HA -0.062 4.678 4.740 0.001 0.000 0.251 165 N C -0.772 174.795 175.510 0.094 0.000 1.242 165 N CA 0.124 53.225 53.050 0.085 0.000 0.898 165 N CB 0.868 39.402 38.487 0.078 0.000 1.100 165 N HN 0.587 nan 8.380 nan 0.000 0.443 166 D N -0.418 120.047 120.400 0.108 0.000 2.451 166 D HA 0.104 4.744 4.640 0.001 0.000 0.259 166 D C 0.955 177.308 176.300 0.087 0.000 1.201 166 D CA -0.632 53.442 54.000 0.123 0.000 1.028 166 D CB 0.609 41.523 40.800 0.191 0.000 1.095 166 D HN 0.662 nan 8.370 nan 0.000 0.539 167 K N -1.776 118.669 120.400 0.074 0.000 2.515 167 K HA -0.099 4.222 4.320 0.001 0.000 0.196 167 K C 1.222 177.854 176.600 0.055 0.000 1.038 167 K CA 1.292 57.613 56.287 0.057 0.000 0.967 167 K CB -0.565 31.962 32.500 0.045 0.000 0.780 167 K HN 0.499 nan 8.250 nan 0.000 0.483 168 T N -3.588 111.005 114.554 0.064 0.000 3.107 168 T HA 0.275 4.626 4.350 0.001 0.000 0.249 168 T C 1.391 176.121 174.700 0.051 0.000 1.096 168 T CA 0.158 62.291 62.100 0.055 0.000 1.012 168 T CB 0.291 69.195 68.868 0.060 0.000 0.977 168 T HN 0.458 nan 8.240 nan 0.000 0.527 169 G N 0.777 109.608 108.800 0.052 0.000 2.175 169 G HA2 0.029 3.990 3.960 0.001 0.000 0.244 169 G HA3 0.029 3.990 3.960 0.001 0.000 0.244 169 G C 0.222 175.124 174.900 0.004 0.000 0.982 169 G CA -0.169 44.952 45.100 0.035 0.000 0.641 169 G HN 1.150 nan 8.290 nan 0.000 0.527 170 A N -0.430 122.397 122.820 0.012 0.000 2.282 170 A HA 0.902 5.222 4.320 0.001 0.000 0.319 170 A C -0.100 177.332 177.584 -0.254 0.000 1.121 170 A CA -0.120 51.877 52.037 -0.067 0.000 0.836 170 A CB 1.246 20.285 19.000 0.064 0.000 1.146 170 A HN 1.335 nan 8.150 nan 0.000 0.494 171 I N 0.504 120.773 120.570 -0.501 0.000 2.769 171 I HA 0.533 4.704 4.170 0.001 0.000 0.298 171 I C -1.336 174.314 176.117 -0.779 0.000 1.128 171 I CA -0.551 60.434 61.300 -0.525 0.000 1.031 171 I CB 1.786 39.711 38.000 -0.125 0.000 1.235 171 I HN 0.843 nan 8.210 nan 0.000 0.423 172 H N 5.260 124.369 119.070 0.064 0.000 2.930 172 H HA 0.836 5.392 4.556 0.001 0.000 0.371 172 H C -1.355 173.840 175.328 -0.222 0.000 1.169 172 H CA -1.097 54.857 56.048 -0.156 0.000 1.157 172 H CB 1.915 31.561 29.762 -0.194 0.000 1.789 172 H HN 0.704 nan 8.280 nan 0.000 0.547 173 A N 2.537 125.133 122.820 -0.373 0.000 2.566 173 A HA 0.504 4.824 4.320 0.001 0.000 0.297 173 A C -3.065 174.245 177.584 -0.458 0.000 1.059 173 A CA -1.516 50.220 52.037 -0.503 0.000 0.691 173 A CB 1.971 20.317 19.000 -1.090 0.000 1.282 173 A HN 0.373 nan 8.150 nan 0.000 0.401 174 P HA 0.353 nan 4.420 nan 0.000 0.275 174 P C 0.448 177.596 177.300 -0.254 0.000 1.227 174 P CA 0.056 63.022 63.100 -0.223 0.000 0.781 174 P CB 1.259 32.875 31.700 -0.139 0.000 0.906 175 V N -0.774 119.007 119.914 -0.221 0.000 3.337 175 V HA 0.690 4.810 4.120 0.001 0.000 0.307 175 V C 0.393 176.387 176.094 -0.166 0.000 1.505 175 V CA 0.445 62.642 62.300 -0.172 0.000 1.072 175 V CB -0.020 31.720 31.823 -0.139 0.000 0.929 175 V HN 0.823 nan 8.190 nan 0.000 0.455 176 G N 0.125 108.739 108.800 -0.309 0.000 2.343 176 G HA2 0.342 4.303 3.960 0.001 0.000 0.289 176 G HA3 0.342 4.303 3.960 0.001 0.000 0.289 176 G C -1.898 172.502 174.900 -0.833 0.000 1.295 176 G CA -0.829 43.818 45.100 -0.754 0.000 0.869 176 G HN 0.122 nan 8.290 nan 0.000 0.522 177 K N -0.273 119.277 120.400 -1.417 0.000 2.208 177 K HA 0.722 5.042 4.320 0.001 0.000 0.247 177 K C 1.128 177.489 176.600 -0.397 0.000 0.953 177 K CA -0.197 55.728 56.287 -0.603 0.000 0.837 177 K CB 1.796 34.136 32.500 -0.267 0.000 1.131 177 K HN 0.803 nan 8.250 nan 0.000 0.431 178 A N 0.805 123.509 122.820 -0.194 0.000 2.172 178 A HA -0.125 4.195 4.320 0.001 0.000 0.216 178 A C 1.677 179.249 177.584 -0.019 0.000 1.154 178 A CA 1.898 53.867 52.037 -0.113 0.000 0.701 178 A CB -0.486 18.439 19.000 -0.124 0.000 0.789 178 A HN 0.687 nan 8.150 nan 0.000 0.465 179 S N -1.293 114.435 115.700 0.048 0.000 2.527 179 S HA 0.192 4.663 4.470 0.001 0.000 0.222 179 S C 0.318 175.062 174.600 0.240 0.000 0.985 179 S CA -0.442 57.830 58.200 0.120 0.000 0.921 179 S CB -0.458 62.817 63.200 0.124 0.000 0.772 179 S HN 0.162 nan 8.310 nan 0.000 0.529 180 F N 3.425 123.355 119.950 -0.033 0.000 2.553 180 F HA 0.392 4.920 4.527 0.001 0.000 0.356 180 F C -2.193 173.570 175.800 -0.060 0.000 1.142 180 F CA -2.455 55.521 58.000 -0.040 0.000 1.322 180 F CB -0.458 38.525 39.000 -0.028 0.000 1.126 180 F HN 0.016 nan 8.300 nan 0.000 0.599 181 P HA 0.133 nan 4.420 nan 0.000 0.275 181 P C -2.052 175.228 177.300 -0.033 0.000 1.227 181 P CA -0.949 62.138 63.100 -0.022 0.000 0.781 181 P CB 0.528 32.178 31.700 -0.083 0.000 0.906 182 P HA -0.252 nan 4.420 nan 0.000 0.216 182 P C 1.057 178.253 177.300 -0.173 0.000 1.154 182 P CA 1.700 64.645 63.100 -0.259 0.000 0.865 182 P CB -0.018 31.226 31.700 -0.759 0.000 0.789 183 E N -0.501 119.618 120.200 -0.135 0.000 2.118 183 E HA -0.188 4.162 4.350 0.001 0.000 0.195 183 E C 1.870 178.470 176.600 0.000 0.000 0.992 183 E CA 1.230 57.597 56.400 -0.055 0.000 0.804 183 E CB -0.589 29.085 29.700 -0.044 0.000 0.741 183 E HN 0.225 nan 8.360 nan 0.000 0.458 184 K N 0.226 120.609 120.400 -0.028 0.000 2.103 184 K HA 0.014 4.334 4.320 0.001 0.000 0.204 184 K C 2.221 178.991 176.600 0.284 0.000 1.052 184 K CA 0.639 56.950 56.287 0.040 0.000 0.945 184 K CB -0.384 31.970 32.500 -0.244 0.000 0.722 184 K HN 0.215 nan 8.250 nan 0.000 0.443 185 L N 0.755 122.108 121.223 0.216 0.000 2.017 185 L HA -0.172 4.168 4.340 0.001 0.000 0.208 185 L C 2.578 179.519 176.870 0.118 0.000 1.073 185 L CA 1.329 56.277 54.840 0.181 0.000 0.745 185 L CB -0.720 41.385 42.059 0.077 0.000 0.894 185 L HN 0.106 nan 8.230 nan 0.000 0.432 186 A N -0.010 122.855 122.820 0.075 0.000 1.892 186 A HA -0.269 4.051 4.320 0.001 0.000 0.218 186 A C 1.927 179.567 177.584 0.094 0.000 1.188 186 A CA 2.191 54.268 52.037 0.066 0.000 0.631 186 A CB -0.609 18.418 19.000 0.045 0.000 0.822 186 A HN 0.394 nan 8.150 nan 0.000 0.447 187 D N -0.053 120.430 120.400 0.138 0.000 2.097 187 D HA -0.133 4.508 4.640 0.001 0.000 0.195 187 D C 1.685 178.043 176.300 0.098 0.000 0.989 187 D CA 1.401 55.483 54.000 0.138 0.000 0.827 187 D CB -0.421 40.530 40.800 0.252 0.000 0.966 187 D HN 0.382 nan 8.370 nan 0.000 0.456 188 N N 0.561 119.346 118.700 0.141 0.000 2.106 188 N HA -0.050 4.690 4.740 0.001 0.000 0.188 188 N C 2.105 177.677 175.510 0.104 0.000 1.029 188 N CA 0.364 53.478 53.050 0.107 0.000 0.848 188 N CB -0.339 38.239 38.487 0.151 0.000 1.007 188 N HN 0.256 nan 8.380 nan 0.000 0.423 189 I N 1.006 121.635 120.570 0.098 0.000 2.163 189 I HA -0.274 3.897 4.170 0.001 0.000 0.243 189 I C 2.277 178.454 176.117 0.100 0.000 1.085 189 I CA 1.150 62.513 61.300 0.105 0.000 1.347 189 I CB -0.168 37.876 38.000 0.072 0.000 1.044 189 I HN 0.114 nan 8.210 nan 0.000 0.408 190 R N 0.669 121.210 120.500 0.068 0.000 2.096 190 R HA -0.128 4.213 4.340 0.001 0.000 0.235 190 R C 2.451 178.772 176.300 0.036 0.000 1.127 190 R CA 1.431 57.556 56.100 0.041 0.000 0.968 190 R CB -0.480 29.846 30.300 0.043 0.000 0.861 190 R HN 0.391 nan 8.270 nan 0.000 0.440 191 A N 1.131 123.987 122.820 0.060 0.000 1.902 191 A HA -0.203 4.117 4.320 0.001 0.000 0.217 191 A C 1.935 179.565 177.584 0.076 0.000 1.181 191 A CA 1.147 53.220 52.037 0.061 0.000 0.623 191 A CB -0.636 18.400 19.000 0.060 0.000 0.818 191 A HN 0.337 nan 8.150 nan 0.000 0.443 192 F N 0.785 120.701 119.950 -0.057 0.000 2.095 192 F HA -0.166 4.362 4.527 0.001 0.000 0.298 192 F C 1.942 177.629 175.800 -0.187 0.000 1.104 192 F CA 1.469 59.388 58.000 -0.135 0.000 1.232 192 F CB -0.514 38.405 39.000 -0.135 0.000 0.987 192 F HN 0.190 nan 8.300 nan 0.000 0.475 193 I N 0.344 120.722 120.570 -0.320 0.000 2.163 193 I HA -0.329 3.841 4.170 0.001 0.000 0.243 193 I C 2.590 178.554 176.117 -0.255 0.000 1.085 193 I CA 1.476 62.543 61.300 -0.388 0.000 1.347 193 I CB -0.462 37.416 38.000 -0.203 0.000 1.044 193 I HN 0.087 nan 8.210 nan 0.000 0.408 194 R N 0.789 121.218 120.500 -0.119 0.000 2.081 194 R HA -0.123 4.218 4.340 0.001 0.000 0.235 194 R C 2.442 178.723 176.300 -0.032 0.000 1.131 194 R CA 1.434 57.511 56.100 -0.038 0.000 0.960 194 R CB -0.619 29.686 30.300 0.007 0.000 0.856 194 R HN 0.368 nan 8.270 nan 0.000 0.436 195 A N 1.781 124.561 122.820 -0.066 0.000 1.883 195 A HA -0.147 4.174 4.320 0.001 0.000 0.217 195 A C 2.266 179.835 177.584 -0.026 0.000 1.186 195 A CA 1.168 53.220 52.037 0.026 0.000 0.624 195 A CB -0.599 18.418 19.000 0.028 0.000 0.822 195 A HN 0.171 nan 8.150 nan 0.000 0.444 196 L N -0.738 120.243 121.223 -0.403 0.000 1.989 196 L HA -0.238 4.103 4.340 0.001 0.000 0.211 196 L C 2.683 179.661 176.870 0.181 0.000 1.071 196 L CA 1.983 56.643 54.840 -0.301 0.000 0.749 196 L CB -0.676 41.031 42.059 -0.587 0.000 0.890 196 L HN 0.512 nan 8.230 nan 0.000 0.431 197 E N -0.123 120.152 120.200 0.124 0.000 2.153 197 E HA -0.211 4.139 4.350 0.001 0.000 0.194 197 E C 2.084 178.716 176.600 0.053 0.000 0.988 197 E CA 1.019 57.528 56.400 0.182 0.000 0.811 197 E CB -0.150 29.628 29.700 0.131 0.000 0.746 197 E HN 0.503 nan 8.360 nan 0.000 0.466 198 A N 0.527 123.395 122.820 0.080 0.000 2.172 198 A HA -0.134 4.186 4.320 0.001 0.000 0.216 198 A C 1.043 178.594 177.584 -0.056 0.000 1.154 198 A CA 1.117 53.168 52.037 0.023 0.000 0.701 198 A CB -0.357 18.683 19.000 0.067 0.000 0.789 198 A HN 0.201 nan 8.150 nan 0.000 0.465 199 H N -1.118 117.974 119.070 0.037 0.000 2.592 199 H HA 0.218 4.774 4.556 0.001 0.000 0.279 199 H C 0.414 175.675 175.328 -0.112 0.000 1.089 199 H CA -0.177 55.904 56.048 0.055 0.000 1.150 199 H CB 0.183 30.093 29.762 0.247 0.000 1.575 199 H HN 0.374 nan 8.280 nan 0.000 0.547 200 K N 2.640 122.810 120.400 -0.383 0.000 2.472 200 K HA 0.034 4.355 4.320 0.001 0.000 0.280 200 K C -2.481 173.864 176.600 -0.425 0.000 1.028 200 K CA -1.395 54.274 56.287 -1.029 0.000 1.045 200 K CB 0.385 32.109 32.500 -1.293 0.000 0.902 200 K HN 0.030 nan 8.250 nan 0.000 0.478 201 P HA -0.011 nan 4.420 nan 0.000 0.269 201 P C 0.055 177.283 177.300 -0.121 0.000 1.209 201 P CA -0.128 62.909 63.100 -0.105 0.000 0.776 201 P CB 0.768 32.458 31.700 -0.015 0.000 0.876 202 E N 1.688 121.840 120.200 -0.080 0.000 2.118 202 E HA -0.151 4.199 4.350 0.001 0.000 0.195 202 E C 1.841 178.412 176.600 -0.048 0.000 0.992 202 E CA 1.481 57.840 56.400 -0.068 0.000 0.804 202 E CB -0.391 29.280 29.700 -0.048 0.000 0.741 202 E HN 0.689 nan 8.360 nan 0.000 0.458 203 G N 0.289 109.071 108.800 -0.029 0.000 2.838 203 G HA2 0.178 4.139 3.960 0.001 0.000 0.210 203 G HA3 0.178 4.139 3.960 0.001 0.000 0.210 203 G C 0.456 175.355 174.900 -0.001 0.000 1.153 203 G CA 0.309 45.403 45.100 -0.011 0.000 0.778 203 G HN 0.301 nan 8.290 nan 0.000 0.539 204 A N 0.747 123.565 122.820 -0.005 0.000 2.565 204 A HA 0.422 4.742 4.320 0.001 0.000 0.237 204 A C 0.264 177.869 177.584 0.034 0.000 1.053 204 A CA 0.436 52.492 52.037 0.032 0.000 0.755 204 A CB 0.351 19.377 19.000 0.043 0.000 0.980 204 A HN 0.113 nan 8.150 nan 0.000 0.506 205 K N 1.291 121.723 120.400 0.054 0.000 2.164 205 K HA 0.671 4.991 4.320 0.001 0.000 0.258 205 K C 0.681 177.320 176.600 0.066 0.000 0.951 205 K CA 0.611 56.926 56.287 0.047 0.000 0.844 205 K CB 1.303 33.825 32.500 0.037 0.000 1.099 205 K HN 1.804 nan 8.250 nan 0.000 0.435 206 G N 1.183 110.016 108.800 0.057 0.000 2.693 206 G HA2 -0.257 3.703 3.960 0.001 0.000 0.226 206 G HA3 -0.257 3.703 3.960 0.001 0.000 0.226 206 G C -0.670 174.285 174.900 0.093 0.000 1.354 206 G CA -0.640 44.498 45.100 0.063 0.000 0.873 206 G HN 0.482 nan 8.290 nan 0.000 0.562 207 T N 1.076 115.684 114.554 0.089 0.000 2.902 207 T HA 0.305 4.656 4.350 0.001 0.000 0.301 207 T C 1.077 175.882 174.700 0.174 0.000 1.012 207 T CA 0.838 63.007 62.100 0.115 0.000 1.151 207 T CB 0.878 69.792 68.868 0.077 0.000 0.946 207 T HN 0.726 nan 8.240 nan 0.000 0.542 208 F N 3.239 123.201 119.950 0.021 0.000 2.074 208 F HA 0.225 4.752 4.527 0.001 0.000 0.290 208 F C 1.058 176.855 175.800 -0.004 0.000 1.118 208 F CA 0.775 58.781 58.000 0.010 0.000 1.199 208 F CB -0.238 38.768 39.000 0.009 0.000 1.012 208 F HN 0.402 nan 8.300 nan 0.000 0.472 209 L N 2.619 123.767 121.223 -0.125 0.000 2.399 209 L HA 0.194 4.534 4.340 0.001 0.000 0.257 209 L C 1.487 178.284 176.870 -0.121 0.000 1.236 209 L CA -0.146 54.536 54.840 -0.264 0.000 1.144 209 L CB 0.064 41.988 42.059 -0.225 0.000 1.379 209 L HN 0.153 nan 8.230 nan 0.000 0.414 210 R N 0.883 121.321 120.500 -0.104 0.000 2.091 210 R HA -0.083 4.257 4.340 0.001 0.000 0.238 210 R C 0.601 176.883 176.300 -0.030 0.000 1.136 210 R CA 1.313 57.392 56.100 -0.035 0.000 0.959 210 R CB -0.069 30.223 30.300 -0.014 0.000 0.856 210 R HN 0.657 nan 8.270 nan 0.000 0.437 211 S N -1.042 114.636 115.700 -0.036 0.000 2.533 211 S HA 0.523 4.993 4.470 0.001 0.000 0.271 211 S C -0.807 173.783 174.600 -0.018 0.000 1.143 211 S CA -1.064 57.123 58.200 -0.022 0.000 0.891 211 S CB 2.488 65.751 63.200 0.106 0.000 1.105 211 S HN -0.113 nan 8.310 nan 0.000 0.468 212 V N 2.595 122.428 119.914 -0.135 0.000 2.789 212 V HA 0.687 4.807 4.120 0.001 0.000 0.311 212 V C -1.636 174.359 176.094 -0.166 0.000 1.073 212 V CA -0.565 61.700 62.300 -0.059 0.000 0.921 212 V CB 1.509 33.266 31.823 -0.110 0.000 1.009 212 V HN 0.972 nan 8.190 nan 0.000 0.426 213 Y N 1.591 121.929 120.300 0.064 0.000 2.581 213 Y HA 0.786 5.337 4.550 0.001 0.000 0.345 213 Y C -0.282 175.677 175.900 0.099 0.000 1.036 213 Y CA -0.993 57.151 58.100 0.073 0.000 1.042 213 Y CB 2.389 40.891 38.460 0.069 0.000 1.289 213 Y HN 0.365 nan 8.280 nan 0.000 0.471 214 V N 1.000 121.051 119.914 0.228 0.000 2.735 214 V HA 0.802 4.922 4.120 0.001 0.000 0.310 214 V C -0.312 175.852 176.094 0.117 0.000 1.061 214 V CA -0.445 61.938 62.300 0.138 0.000 0.913 214 V CB 1.939 33.786 31.823 0.040 0.000 1.005 214 V HN 0.906 nan 8.190 nan 0.000 0.428 215 T N 1.782 116.398 114.554 0.103 0.000 2.671 215 T HA 0.704 5.054 4.350 0.001 0.000 0.300 215 T C -0.702 174.012 174.700 0.023 0.000 1.238 215 T CA 0.336 62.469 62.100 0.056 0.000 1.020 215 T CB 2.066 70.974 68.868 0.068 0.000 1.503 215 T HN 1.024 nan 8.240 nan 0.000 0.497 216 T N -0.829 113.727 114.554 0.004 0.000 2.907 216 T HA 0.669 5.020 4.350 0.001 0.000 0.290 216 T C 0.343 175.045 174.700 0.002 0.000 1.066 216 T CA -0.557 61.527 62.100 -0.027 0.000 1.012 216 T CB 0.974 69.799 68.868 -0.072 0.000 1.184 216 T HN 0.640 nan 8.240 nan 0.000 0.522 220 P HA 0.442 nan 4.420 nan 0.000 0.279 220 P C 0.008 177.290 177.300 -0.029 0.000 1.282 220 P CA -0.101 62.981 63.100 -0.029 0.000 0.788 220 P CB 1.501 33.062 31.700 -0.232 0.000 1.139 221 S N -1.310 114.382 115.700 -0.012 0.000 2.718 221 S HA 0.614 5.085 4.470 0.001 0.000 0.300 221 S C -0.512 174.126 174.600 0.064 0.000 1.117 221 S CA -0.716 57.504 58.200 0.032 0.000 1.002 221 S CB 1.092 64.302 63.200 0.017 0.000 1.092 221 S HN 0.267 nan 8.310 nan 0.000 0.542 222 V N 1.388 121.362 119.914 0.101 0.000 2.525 222 V HA 0.507 4.628 4.120 0.001 0.000 0.299 222 V C -0.069 176.081 176.094 0.093 0.000 1.034 222 V CA -0.767 61.524 62.300 -0.014 0.000 0.863 222 V CB 1.729 33.330 31.823 -0.371 0.000 0.999 222 V HN 0.984 nan 8.190 nan 0.000 0.423 223 R N 5.041 125.572 120.500 0.052 0.000 2.441 223 R HA 0.705 5.045 4.340 0.001 0.000 0.284 223 R C -0.490 175.752 176.300 -0.097 0.000 1.070 223 R CA -0.196 55.687 56.100 -0.362 0.000 1.047 223 R CB 0.900 30.928 30.300 -0.453 0.000 1.016 223 R HN 0.797 nan 8.270 nan 0.000 0.477 224 I N 0.030 120.495 120.570 -0.175 0.000 3.042 224 I HA 0.471 4.642 4.170 0.001 0.000 0.310 224 I C -1.135 174.933 176.117 -0.081 0.000 1.117 224 I CA -1.329 59.945 61.300 -0.044 0.000 1.003 224 I CB 2.161 40.153 38.000 -0.013 0.000 1.228 224 I HN 0.475 nan 8.210 nan 0.000 0.443 225 N N 4.898 123.578 118.700 -0.033 0.000 2.437 225 N HA 0.357 5.098 4.740 0.001 0.000 0.243 225 N C -1.654 173.812 175.510 -0.073 0.000 1.041 225 N CA -2.688 50.338 53.050 -0.040 0.000 0.940 225 N CB 0.959 39.449 38.487 0.006 0.000 1.133 225 N HN 0.454 nan 8.380 nan 0.000 0.506 226 P HA -0.151 nan 4.420 nan 0.000 0.218 226 P C -0.197 176.930 177.300 -0.287 0.000 1.146 226 P CA 1.446 64.378 63.100 -0.280 0.000 0.813 226 P CB 0.025 31.460 31.700 -0.442 0.000 0.778 227 H N -0.577 118.487 119.070 -0.010 0.000 2.568 227 H HA 0.198 4.754 4.556 0.001 0.000 0.302 227 H C 1.123 176.454 175.328 0.005 0.000 1.065 227 H CA -0.455 55.592 56.048 -0.002 0.000 1.140 227 H CB -0.118 29.643 29.762 -0.002 0.000 1.474 227 H HN 0.226 nan 8.280 nan 0.000 0.545 228 S N 0.000 115.748 115.700 0.080 0.000 2.498 228 S HA 0.000 4.471 4.470 0.001 0.000 0.327 228 S CA 0.000 58.239 58.200 0.065 0.000 1.107 228 S CB 0.000 63.231 63.200 0.052 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517