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 1rc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVDFDSESPR KPEIQNEIVD LHNSLRRSVN PTASNMLRME WYPEAADNAE DATA SEQUENCE RWAYRcIESH SSYESRVIEG IKcGENIYMS PYPMKWTDII HAWHDEYKDF DATA SEQUENCE KYGVGADPPN AVTGHYTQIV WYKSYRIGcA AAYcPSSPYS YFFVcQYcPA DATA SEQUENCE GNFIGKTATP YTSGTPcGDc PSDcDNGLcT NPcTRENKFT NcNTMVQQSS DATA SEQUENCE cQDNYMKTNc PAScFcQNKI I 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.479 175.510 -0.051 0.000 1.280 1 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 1 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 2 V N 0.332 120.216 119.914 -0.050 0.000 2.472 2 V HA 0.301 4.420 4.120 -0.001 0.000 0.290 2 V C 0.127 176.214 176.094 -0.012 0.000 1.037 2 V CA -0.617 61.663 62.300 -0.033 0.000 0.908 2 V CB 1.319 33.116 31.823 -0.043 0.000 0.985 2 V HN 0.732 nan 8.190 nan 0.000 0.454 3 D N 2.964 123.367 120.400 0.004 0.000 2.339 3 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 3 D C 0.702 177.045 176.300 0.071 0.000 1.183 3 D CA -0.349 53.672 54.000 0.034 0.000 0.859 3 D CB 0.915 41.725 40.800 0.018 0.000 1.067 3 D HN 0.460 nan 8.370 nan 0.000 0.484 4 F N 4.442 124.363 119.950 -0.047 0.000 2.091 4 F HA -0.257 4.269 4.527 -0.001 0.000 0.299 4 F C 1.818 177.657 175.800 0.066 0.000 1.103 4 F CA 2.040 60.035 58.000 -0.008 0.000 1.228 4 F CB -0.168 38.835 39.000 0.005 0.000 0.984 4 F HN 0.447 nan 8.300 nan 0.000 0.477 5 D N -0.355 120.043 120.400 -0.004 0.000 2.149 5 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 5 D C 2.262 178.507 176.300 -0.093 0.000 0.990 5 D CA 1.739 55.685 54.000 -0.091 0.000 0.839 5 D CB -0.384 40.431 40.800 0.025 0.000 0.948 5 D HN 0.360 nan 8.370 nan 0.000 0.460 6 S N -0.980 114.694 115.700 -0.043 0.000 2.507 6 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 6 S C 1.306 175.894 174.600 -0.019 0.000 0.988 6 S CA 0.495 58.678 58.200 -0.027 0.000 0.944 6 S CB -0.103 63.091 63.200 -0.011 0.000 0.762 6 S HN 0.173 nan 8.310 nan 0.000 0.526 7 E N 1.817 121.998 120.200 -0.032 0.000 2.496 7 E HA 0.239 4.588 4.350 -0.001 0.000 0.200 7 E C -0.144 176.546 176.600 0.151 0.000 1.016 7 E CA -0.084 56.360 56.400 0.073 0.000 0.962 7 E CB 0.618 30.347 29.700 0.048 0.000 1.071 7 E HN 0.479 nan 8.360 nan 0.000 0.457 8 S N 2.830 118.526 115.700 -0.006 0.000 2.516 8 S HA 0.092 4.562 4.470 -0.001 0.000 0.282 8 S C -1.450 173.189 174.600 0.065 0.000 1.286 8 S CA -1.100 57.109 58.200 0.016 0.000 1.066 8 S CB 0.810 63.977 63.200 -0.056 0.000 0.884 8 S HN -0.034 nan 8.310 nan 0.000 0.491 9 P HA 0.016 nan 4.420 nan 0.000 0.244 9 P C 0.523 177.752 177.300 -0.118 0.000 1.211 9 P CA 0.373 63.418 63.100 -0.091 0.000 0.760 9 P CB 0.026 31.710 31.700 -0.027 0.000 0.961 10 R N -0.094 120.384 120.500 -0.035 0.000 2.276 10 R HA 0.126 4.465 4.340 -0.001 0.000 0.196 10 R C 0.671 176.896 176.300 -0.125 0.000 0.961 10 R CA 0.199 56.275 56.100 -0.039 0.000 1.024 10 R CB 0.119 30.440 30.300 0.034 0.000 0.940 10 R HN 0.233 nan 8.270 nan 0.000 0.480 11 K N 0.973 121.280 120.400 -0.154 0.000 2.258 11 K HA 0.121 4.441 4.320 -0.001 0.000 0.284 11 K C -2.007 174.434 176.600 -0.265 0.000 1.051 11 K CA -1.747 54.443 56.287 -0.161 0.000 0.923 11 K CB 1.331 33.763 32.500 -0.113 0.000 1.046 11 K HN -0.225 nan 8.250 nan 0.000 0.474 12 P HA -0.236 nan 4.420 nan 0.000 0.217 12 P C 0.933 178.078 177.300 -0.259 0.000 1.148 12 P CA 1.174 64.101 63.100 -0.289 0.000 0.828 12 P CB 0.290 31.879 31.700 -0.186 0.000 0.783 13 E N -0.644 119.448 120.200 -0.181 0.000 2.106 13 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 13 E C 1.739 178.243 176.600 -0.159 0.000 0.984 13 E CA 0.947 57.264 56.400 -0.138 0.000 0.806 13 E CB -0.275 29.370 29.700 -0.090 0.000 0.750 13 E HN 0.025 nan 8.360 nan 0.000 0.458 14 I N 1.199 121.652 120.570 -0.196 0.000 2.353 14 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 14 I C 2.288 178.187 176.117 -0.365 0.000 1.119 14 I CA 1.221 62.396 61.300 -0.208 0.000 1.417 14 I CB -1.194 36.704 38.000 -0.170 0.000 1.078 14 I HN 0.254 nan 8.210 nan 0.000 0.421 15 Q N 0.543 119.998 119.800 -0.575 0.000 2.084 15 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 15 Q C 1.974 177.742 176.000 -0.386 0.000 0.978 15 Q CA 1.415 56.687 55.803 -0.886 0.000 0.844 15 Q CB -0.162 27.684 28.738 -1.486 0.000 0.898 15 Q HN 0.503 nan 8.270 nan 0.000 0.426 16 N N 0.772 119.311 118.700 -0.268 0.000 2.166 16 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 16 N C 1.605 177.079 175.510 -0.061 0.000 1.019 16 N CA 1.193 54.171 53.050 -0.120 0.000 0.856 16 N CB -0.192 38.235 38.487 -0.100 0.000 0.993 16 N HN 0.387 nan 8.380 nan 0.000 0.426 17 E N 0.879 121.033 120.200 -0.076 0.000 2.077 17 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 17 E C 1.965 178.577 176.600 0.020 0.000 0.989 17 E CA 0.816 57.203 56.400 -0.022 0.000 0.800 17 E CB -0.092 29.598 29.700 -0.016 0.000 0.746 17 E HN 0.280 nan 8.360 nan 0.000 0.452 18 I N 0.458 121.027 120.570 -0.001 0.000 2.142 18 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 18 I C 2.430 178.690 176.117 0.239 0.000 1.078 18 I CA 0.839 62.206 61.300 0.112 0.000 1.343 18 I CB -0.180 37.824 38.000 0.006 0.000 1.046 18 I HN 0.087 nan 8.210 nan 0.000 0.405 19 V N 0.739 120.744 119.914 0.151 0.000 2.295 19 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 19 V C 2.068 178.246 176.094 0.140 0.000 1.049 19 V CA 2.012 64.403 62.300 0.152 0.000 1.024 19 V CB -0.681 31.219 31.823 0.129 0.000 0.648 19 V HN 0.394 nan 8.190 nan 0.000 0.447 20 D N -0.127 120.324 120.400 0.084 0.000 2.123 20 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 20 D C 1.929 178.262 176.300 0.055 0.000 0.992 20 D CA 1.126 55.161 54.000 0.058 0.000 0.833 20 D CB -0.303 40.514 40.800 0.027 0.000 0.954 20 D HN 0.338 nan 8.370 nan 0.000 0.455 21 L N 0.345 121.601 121.223 0.054 0.000 2.056 21 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 21 L C 1.944 178.791 176.870 -0.038 0.000 1.078 21 L CA 1.886 56.712 54.840 -0.024 0.000 0.749 21 L CB -0.796 41.214 42.059 -0.081 0.000 0.901 21 L HN 0.022 nan 8.230 nan 0.000 0.433 22 H N -0.335 118.751 119.070 0.025 0.000 2.352 22 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 22 H C 2.080 177.432 175.328 0.040 0.000 1.097 22 H CA 1.959 58.047 56.048 0.066 0.000 1.311 22 H CB -0.090 29.756 29.762 0.140 0.000 1.377 22 H HN 0.383 nan 8.280 nan 0.000 0.504 23 N N -0.483 118.311 118.700 0.156 0.000 2.188 23 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 23 N C 2.081 177.610 175.510 0.032 0.000 1.018 23 N CA 1.122 54.225 53.050 0.088 0.000 0.858 23 N CB -0.363 38.168 38.487 0.074 0.000 0.989 23 N HN 0.240 nan 8.380 nan 0.000 0.426 24 S N 0.867 116.572 115.700 0.009 0.000 2.356 24 S HA 0.007 4.476 4.470 -0.001 0.000 0.223 24 S C 2.013 176.584 174.600 -0.048 0.000 1.032 24 S CA 0.705 58.893 58.200 -0.019 0.000 1.005 24 S CB -0.198 62.987 63.200 -0.026 0.000 0.867 24 S HN 0.219 nan 8.310 nan 0.000 0.449 25 L N 0.565 121.731 121.223 -0.096 0.000 2.093 25 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 25 L C 2.866 179.721 176.870 -0.024 0.000 1.085 25 L CA 1.263 56.011 54.840 -0.152 0.000 0.755 25 L CB -0.440 41.418 42.059 -0.335 0.000 0.904 25 L HN 0.248 nan 8.230 nan 0.000 0.435 26 R N -0.273 120.230 120.500 0.005 0.000 2.148 26 R HA -0.063 4.277 4.340 -0.001 0.000 0.227 26 R C 2.290 178.559 176.300 -0.050 0.000 1.103 26 R CA 0.798 56.898 56.100 0.000 0.000 0.983 26 R CB -0.135 30.190 30.300 0.041 0.000 0.874 26 R HN 0.314 nan 8.270 nan 0.000 0.451 27 R N -0.437 120.042 120.500 -0.035 0.000 2.240 27 R HA 0.083 4.423 4.340 -0.001 0.000 0.203 27 R C 1.223 177.492 176.300 -0.052 0.000 1.011 27 R CA 0.753 56.825 56.100 -0.046 0.000 1.007 27 R CB 0.334 30.618 30.300 -0.026 0.000 0.911 27 R HN 0.034 nan 8.270 nan 0.000 0.468 28 S N 0.653 116.330 115.700 -0.037 0.000 2.556 28 S HA 0.048 4.517 4.470 -0.001 0.000 0.216 28 S C 0.722 175.318 174.600 -0.007 0.000 0.970 28 S CA -0.332 57.854 58.200 -0.023 0.000 0.912 28 S CB 0.220 63.410 63.200 -0.017 0.000 0.790 28 S HN 0.153 nan 8.310 nan 0.000 0.504 29 V N 1.808 121.706 119.914 -0.027 0.000 2.901 29 V HA 0.325 4.445 4.120 -0.001 0.000 0.307 29 V C 0.022 176.123 176.094 0.010 0.000 1.084 29 V CA -0.469 61.839 62.300 0.013 0.000 1.184 29 V CB 0.287 31.991 31.823 -0.199 0.000 0.941 29 V HN 0.289 nan 8.190 nan 0.000 0.493 30 N N 4.202 122.971 118.700 0.114 0.000 2.480 30 N HA 0.517 5.256 4.740 -0.001 0.000 0.289 30 N C -2.301 173.303 175.510 0.156 0.000 1.073 30 N CA -1.568 51.534 53.050 0.086 0.000 0.885 30 N CB 1.946 40.472 38.487 0.065 0.000 1.421 30 N HN 0.805 nan 8.380 nan 0.000 0.503 31 P HA 0.158 nan 4.420 nan 0.000 0.273 31 P C -0.137 177.146 177.300 -0.028 0.000 1.250 31 P CA -0.157 62.923 63.100 -0.034 0.000 0.793 31 P CB 0.197 31.804 31.700 -0.155 0.000 1.011 32 T N -2.045 112.471 114.554 -0.064 0.000 2.855 32 T HA 0.448 4.797 4.350 -0.001 0.000 0.314 32 T C 0.250 174.862 174.700 -0.147 0.000 1.077 32 T CA -0.633 61.397 62.100 -0.117 0.000 1.095 32 T CB 0.160 68.981 68.868 -0.078 0.000 0.987 32 T HN 0.623 nan 8.240 nan 0.000 0.546 33 A N 1.298 123.954 122.820 -0.274 0.000 2.337 33 A HA 0.627 4.946 4.320 -0.001 0.000 0.329 33 A C 1.044 178.563 177.584 -0.108 0.000 1.146 33 A CA -0.424 51.468 52.037 -0.241 0.000 0.800 33 A CB 1.312 19.949 19.000 -0.605 0.000 1.220 33 A HN 1.114 nan 8.150 nan 0.000 0.472 34 S N 0.573 116.249 115.700 -0.040 0.000 2.535 34 S HA 0.003 4.472 4.470 -0.001 0.000 0.214 34 S C 0.475 175.056 174.600 -0.032 0.000 0.980 34 S CA 0.475 58.653 58.200 -0.038 0.000 0.907 34 S CB -0.163 63.020 63.200 -0.029 0.000 0.790 34 S HN 0.861 nan 8.310 nan 0.000 0.510 35 N N 0.412 119.097 118.700 -0.023 0.000 2.451 35 N HA 0.274 5.013 4.740 -0.001 0.000 0.271 35 N C -0.594 174.970 175.510 0.089 0.000 1.410 35 N CA -0.446 52.611 53.050 0.012 0.000 0.884 35 N CB -0.149 38.314 38.487 -0.040 0.000 1.332 35 N HN 0.281 nan 8.380 nan 0.000 0.498 36 M N 1.614 121.232 119.600 0.030 0.000 2.220 36 M HA 0.323 4.802 4.480 -0.001 0.000 0.343 36 M C -0.732 175.596 176.300 0.047 0.000 1.470 36 M CA -0.325 54.999 55.300 0.040 0.000 1.161 36 M CB 0.167 32.727 32.600 -0.068 0.000 1.737 36 M HN 0.151 nan 8.290 nan 0.000 0.464 37 L N 4.504 125.775 121.223 0.080 0.000 2.439 37 L HA 0.323 4.663 4.340 -0.001 0.000 0.269 37 L C 0.663 177.576 176.870 0.072 0.000 1.179 37 L CA -0.284 54.590 54.840 0.056 0.000 0.828 37 L CB 0.547 42.639 42.059 0.055 0.000 1.106 37 L HN 0.640 nan 8.230 nan 0.000 0.467 38 R N 3.186 123.720 120.500 0.057 0.000 2.389 38 R HA 0.317 4.656 4.340 -0.001 0.000 0.295 38 R C -0.453 175.918 176.300 0.117 0.000 1.075 38 R CA -0.381 55.761 56.100 0.071 0.000 1.005 38 R CB 0.650 30.977 30.300 0.046 0.000 0.987 38 R HN 0.580 nan 8.270 nan 0.000 0.452 39 M N 3.258 122.928 119.600 0.117 0.000 2.291 39 M HA 0.209 4.689 4.480 -0.001 0.000 0.324 39 M C -0.120 176.237 176.300 0.094 0.000 1.148 39 M CA 0.190 55.556 55.300 0.109 0.000 1.104 39 M CB 1.504 34.151 32.600 0.078 0.000 1.483 39 M HN 0.667 nan 8.290 nan 0.000 0.467 40 E N 0.570 120.809 120.200 0.065 0.000 2.413 40 E HA 0.261 4.611 4.350 -0.001 0.000 0.277 40 E C -1.703 174.947 176.600 0.082 0.000 0.958 40 E CA -0.983 55.473 56.400 0.095 0.000 0.779 40 E CB 1.367 31.135 29.700 0.113 0.000 1.278 40 E HN 0.729 nan 8.360 nan 0.000 0.456 41 W N 2.668 123.944 121.300 -0.041 0.000 2.210 41 W HA 0.174 4.834 4.660 -0.000 0.000 0.330 41 W C -1.422 175.118 176.519 0.036 0.000 1.334 41 W CA -0.002 57.313 57.345 -0.049 0.000 1.227 41 W CB 0.905 30.327 29.460 -0.062 0.000 1.178 41 W HN 0.602 nan 8.180 nan 0.000 0.560 42 Y N 9.023 128.902 120.300 -0.701 0.000 2.526 42 Y HA 0.278 4.827 4.550 -0.001 0.000 0.328 42 Y C -1.861 173.703 175.900 -0.560 0.000 0.995 42 Y CA -3.282 54.531 58.100 -0.479 0.000 1.304 42 Y CB 0.842 39.029 38.460 -0.456 0.000 1.096 42 Y HN 0.181 nan 8.280 nan 0.000 0.499 43 P HA -0.201 nan 4.420 nan 0.000 0.216 43 P C 0.964 178.012 177.300 -0.419 0.000 1.154 43 P CA 1.909 64.889 63.100 -0.199 0.000 0.865 43 P CB 0.596 32.292 31.700 -0.006 0.000 0.789 44 E N -0.639 119.111 120.200 -0.749 0.000 2.110 44 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 44 E C 2.121 178.320 176.600 -0.668 0.000 0.988 44 E CA 1.560 57.513 56.400 -0.744 0.000 0.804 44 E CB -1.053 28.064 29.700 -0.971 0.000 0.745 44 E HN 0.182 nan 8.360 nan 0.000 0.458 45 A N 0.696 123.006 122.820 -0.850 0.000 1.929 45 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 45 A C 2.325 179.673 177.584 -0.393 0.000 1.176 45 A CA 1.475 53.232 52.037 -0.467 0.000 0.628 45 A CB -0.657 18.148 19.000 -0.325 0.000 0.816 45 A HN 0.277 nan 8.150 nan 0.000 0.444 46 A N 0.372 122.914 122.820 -0.462 0.000 1.902 46 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 46 A C 1.757 179.244 177.584 -0.162 0.000 1.181 46 A CA 1.886 53.754 52.037 -0.281 0.000 0.623 46 A CB -0.565 18.371 19.000 -0.108 0.000 0.818 46 A HN 0.453 nan 8.150 nan 0.000 0.443 47 D N -0.394 119.903 120.400 -0.172 0.000 2.117 47 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 47 D C 1.783 178.004 176.300 -0.132 0.000 0.987 47 D CA 1.572 55.495 54.000 -0.129 0.000 0.829 47 D CB -0.514 40.214 40.800 -0.121 0.000 0.961 47 D HN 0.506 nan 8.370 nan 0.000 0.460 48 N N 0.342 118.954 118.700 -0.147 0.000 2.166 48 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 48 N C 1.590 177.069 175.510 -0.052 0.000 1.019 48 N CA 1.452 54.444 53.050 -0.096 0.000 0.856 48 N CB -0.079 38.340 38.487 -0.112 0.000 0.993 48 N HN 0.084 nan 8.380 nan 0.000 0.426 49 A N 0.521 123.292 122.820 -0.082 0.000 1.933 49 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 49 A C 1.979 179.527 177.584 -0.060 0.000 1.175 49 A CA 1.410 53.435 52.037 -0.020 0.000 0.628 49 A CB -0.512 18.461 19.000 -0.045 0.000 0.814 49 A HN 0.448 nan 8.150 nan 0.000 0.444 50 E N -0.459 119.612 120.200 -0.215 0.000 2.072 50 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 50 E C 2.247 178.535 176.600 -0.520 0.000 0.985 50 E CA 0.845 56.876 56.400 -0.616 0.000 0.801 50 E CB -0.204 29.072 29.700 -0.708 0.000 0.750 50 E HN 0.508 nan 8.360 nan 0.000 0.452 51 R N 0.114 120.502 120.500 -0.187 0.000 2.127 51 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 51 R C 2.059 178.436 176.300 0.128 0.000 1.134 51 R CA 1.333 57.422 56.100 -0.018 0.000 0.975 51 R CB -0.179 30.140 30.300 0.033 0.000 0.865 51 R HN 0.460 nan 8.270 nan 0.000 0.447 52 W N 0.415 121.688 121.300 -0.045 0.000 2.539 52 W HA -0.011 4.648 4.660 -0.001 0.000 0.299 52 W C 1.996 178.610 176.519 0.158 0.000 1.165 52 W CA 0.821 58.202 57.345 0.059 0.000 1.400 52 W CB -0.188 29.313 29.460 0.068 0.000 1.123 52 W HN 0.085 nan 8.180 nan 0.000 0.533 53 A N 0.410 123.256 122.820 0.043 0.000 1.917 53 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 53 A C 1.635 179.376 177.584 0.262 0.000 1.182 53 A CA 1.792 53.870 52.037 0.068 0.000 0.633 53 A CB -1.664 17.351 19.000 0.025 0.000 0.819 53 A HN 0.510 nan 8.150 nan 0.000 0.448 54 Y N -0.110 120.210 120.300 0.033 0.000 2.574 54 Y HA -0.059 4.491 4.550 -0.001 0.000 0.294 54 Y C 2.349 178.211 175.900 -0.062 0.000 1.142 54 Y CA 0.729 58.840 58.100 0.017 0.000 1.314 54 Y CB -0.641 37.845 38.460 0.044 0.000 0.991 54 Y HN 0.374 nan 8.280 nan 0.000 0.555 55 R N -1.494 119.002 120.500 -0.007 0.000 2.236 55 R HA 0.009 4.348 4.340 -0.001 0.000 0.208 55 R C 0.961 177.130 176.300 -0.219 0.000 1.036 55 R CA 0.800 56.812 56.100 -0.146 0.000 1.001 55 R CB -0.326 29.802 30.300 -0.287 0.000 0.896 55 R HN 0.194 nan 8.270 nan 0.000 0.464 56 c N 0.739 119.218 118.600 -0.201 0.000 4.397 56 c HA -0.144 4.425 4.570 -0.001 0.000 0.291 56 c C 0.348 174.175 174.090 -0.438 0.000 1.408 56 c CA -0.125 56.048 56.329 -0.260 0.000 1.971 56 c CB -2.404 39.978 42.510 -0.212 0.000 1.258 56 c HN 0.409 nan 8.230 nan 0.000 0.795 57 I N 1.379 121.613 120.570 -0.561 0.000 2.281 57 I HA 0.131 4.301 4.170 -0.001 0.000 0.293 57 I C 0.786 176.546 176.117 -0.594 0.000 1.085 57 I CA 0.469 61.489 61.300 -0.467 0.000 1.257 57 I CB 0.397 38.154 38.000 -0.406 0.000 1.430 57 I HN 0.293 nan 8.210 nan 0.000 0.489 58 E N 6.094 125.898 120.200 -0.659 0.000 2.222 58 E HA 0.113 4.462 4.350 -0.001 0.000 0.312 58 E C -0.094 176.369 176.600 -0.229 0.000 1.263 58 E CA -0.257 55.606 56.400 -0.895 0.000 1.356 58 E CB 0.084 29.354 29.700 -0.716 0.000 1.180 58 E HN 0.694 nan 8.360 nan 0.000 0.494 59 S N -0.160 115.601 115.700 0.100 0.000 2.688 59 S HA 0.293 4.763 4.470 -0.001 0.000 0.275 59 S C -0.449 174.437 174.600 0.477 0.000 1.175 59 S CA -1.068 57.286 58.200 0.257 0.000 0.818 59 S CB 1.222 64.564 63.200 0.236 0.000 1.157 59 S HN 0.292 nan 8.310 nan 0.000 0.482 60 H N 1.596 120.876 119.070 0.350 0.000 2.690 60 H HA 0.436 4.991 4.556 -0.001 0.000 0.365 60 H C 0.799 176.089 175.328 -0.062 0.000 1.142 60 H CA 0.811 56.983 56.048 0.207 0.000 1.417 60 H CB 1.158 30.968 29.762 0.081 0.000 1.446 60 H HN 0.848 nan 8.280 nan 0.000 0.599 61 S N 1.325 116.779 115.700 -0.409 0.000 2.617 61 S HA 0.218 4.688 4.470 -0.001 0.000 0.269 61 S C 0.269 174.572 174.600 -0.496 0.000 1.292 61 S CA -0.895 56.591 58.200 -1.191 0.000 1.010 61 S CB 0.903 63.174 63.200 -1.548 0.000 0.944 61 S HN 0.649 nan 8.310 nan 0.000 0.536 62 S N 1.277 116.700 115.700 -0.462 0.000 2.572 62 S HA 0.126 4.596 4.470 -0.001 0.000 0.279 62 S C 0.832 175.287 174.600 -0.242 0.000 1.341 62 S CA -0.263 57.785 58.200 -0.253 0.000 1.043 62 S CB -0.269 62.779 63.200 -0.253 0.000 0.887 62 S HN 1.000 nan 8.310 nan 0.000 0.516 63 Y N 1.005 121.202 120.300 -0.172 0.000 2.333 63 Y HA 0.001 4.550 4.550 -0.001 0.000 0.290 63 Y C 1.627 177.450 175.900 -0.128 0.000 1.144 63 Y CA 1.398 59.405 58.100 -0.156 0.000 1.228 63 Y CB -0.866 37.507 38.460 -0.146 0.000 0.985 63 Y HN 0.658 nan 8.280 nan 0.000 0.542 64 E N 1.124 120.745 120.200 -0.965 0.000 2.153 64 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 64 E C 2.293 178.709 176.600 -0.308 0.000 0.988 64 E CA 1.834 57.832 56.400 -0.671 0.000 0.811 64 E CB -0.349 28.994 29.700 -0.595 0.000 0.746 64 E HN 0.658 nan 8.360 nan 0.000 0.466 65 S N -0.113 115.424 115.700 -0.272 0.000 2.561 65 S HA 0.024 4.494 4.470 -0.001 0.000 0.225 65 S C 1.436 175.954 174.600 -0.137 0.000 0.977 65 S CA 0.140 58.233 58.200 -0.178 0.000 0.926 65 S CB 0.093 63.178 63.200 -0.191 0.000 0.769 65 S HN 0.088 nan 8.310 nan 0.000 0.533 66 R N 0.845 121.267 120.500 -0.130 0.000 2.515 66 R HA 0.316 4.655 4.340 -0.001 0.000 0.294 66 R C -0.886 175.392 176.300 -0.038 0.000 1.021 66 R CA -0.100 55.954 56.100 -0.077 0.000 1.081 66 R CB 0.682 30.944 30.300 -0.064 0.000 1.263 66 R HN 0.254 nan 8.270 nan 0.000 0.557 67 V N 2.920 122.810 119.914 -0.041 0.000 2.339 67 V HA 0.244 4.363 4.120 -0.001 0.000 0.261 67 V C 0.171 176.254 176.094 -0.020 0.000 1.058 67 V CA -0.112 62.179 62.300 -0.015 0.000 0.897 67 V CB 0.833 32.647 31.823 -0.015 0.000 1.052 67 V HN 0.204 nan 8.190 nan 0.000 0.480 68 I N 4.187 124.755 120.570 -0.003 0.000 2.339 68 I HA 0.349 4.518 4.170 -0.001 0.000 0.290 68 I C 0.702 176.843 176.117 0.040 0.000 0.994 68 I CA -0.395 60.908 61.300 0.005 0.000 1.191 68 I CB 1.003 39.011 38.000 0.013 0.000 1.343 68 I HN 0.678 nan 8.210 nan 0.000 0.458 69 E N 4.699 124.912 120.200 0.022 0.000 2.297 69 E HA -0.277 4.073 4.350 -0.001 0.000 0.228 69 E C 1.071 177.687 176.600 0.027 0.000 1.213 69 E CA 0.552 56.973 56.400 0.034 0.000 0.712 69 E CB -1.218 28.529 29.700 0.079 0.000 1.202 69 E HN 1.223 nan 8.360 nan 0.000 0.376 70 G N -0.607 108.201 108.800 0.013 0.000 2.184 70 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.264 70 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.264 70 G C 0.244 175.150 174.900 0.010 0.000 0.975 70 G CA 0.441 45.546 45.100 0.008 0.000 0.642 70 G HN 0.355 nan 8.290 nan 0.000 0.536 71 I N 0.832 121.411 120.570 0.014 0.000 2.378 71 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 71 I C 0.575 176.696 176.117 0.007 0.000 0.992 71 I CA -1.226 60.078 61.300 0.008 0.000 1.154 71 I CB 1.473 39.472 38.000 -0.002 0.000 1.315 71 I HN 0.010 nan 8.210 nan 0.000 0.448 72 K N 4.473 124.878 120.400 0.007 0.000 2.379 72 K HA 0.326 4.646 4.320 -0.001 0.000 0.284 72 K C -0.700 175.887 176.600 -0.022 0.000 1.044 72 K CA -0.109 56.185 56.287 0.010 0.000 0.974 72 K CB 0.606 33.115 32.500 0.015 0.000 0.962 72 K HN 0.575 nan 8.250 nan 0.000 0.474 73 c N 1.996 120.583 118.600 -0.023 0.000 2.562 73 c HA 0.609 5.179 4.570 -0.001 0.000 0.332 73 c C 1.071 175.130 174.090 -0.053 0.000 1.201 73 c CA -0.898 55.407 56.329 -0.039 0.000 1.803 73 c CB 1.271 43.768 42.510 -0.021 0.000 2.328 73 c HN 0.976 nan 8.230 nan 0.000 0.500 74 G N 0.113 108.883 108.800 -0.051 0.000 2.537 74 G HA2 0.633 4.592 3.960 -0.001 0.000 0.297 74 G HA3 0.633 4.592 3.960 -0.001 0.000 0.297 74 G C -1.240 173.687 174.900 0.044 0.000 1.310 74 G CA -0.071 44.980 45.100 -0.081 0.000 1.027 74 G HN 0.845 nan 8.290 nan 0.000 0.505 75 E N -0.885 119.330 120.200 0.025 0.000 2.381 75 E HA 0.251 4.601 4.350 -0.001 0.000 0.286 75 E C -1.699 175.011 176.600 0.184 0.000 0.960 75 E CA -0.773 55.724 56.400 0.163 0.000 0.793 75 E CB 1.489 31.288 29.700 0.165 0.000 1.225 75 E HN 0.340 nan 8.360 nan 0.000 0.420 76 N N 3.308 122.112 118.700 0.173 0.000 2.284 76 N HA 0.553 5.292 4.740 -0.001 0.000 0.300 76 N C -0.790 174.731 175.510 0.019 0.000 1.047 76 N CA -0.421 52.561 53.050 -0.113 0.000 0.821 76 N CB 1.670 39.545 38.487 -1.021 0.000 1.337 76 N HN 0.535 nan 8.380 nan 0.000 0.482 77 I N -1.654 119.026 120.570 0.182 0.000 2.892 77 I HA 0.705 4.874 4.170 -0.001 0.000 0.306 77 I C -1.530 175.034 176.117 0.745 0.000 1.078 77 I CA -0.880 60.678 61.300 0.429 0.000 1.032 77 I CB 2.551 40.690 38.000 0.231 0.000 1.229 77 I HN 0.395 nan 8.210 nan 0.000 0.435 78 Y N 4.402 125.049 120.300 0.579 0.000 2.552 78 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 78 Y C -1.369 174.805 175.900 0.456 0.000 1.094 78 Y CA -0.988 57.374 58.100 0.436 0.000 1.028 78 Y CB 2.247 40.838 38.460 0.219 0.000 1.321 78 Y HN 0.796 nan 8.280 nan 0.000 0.456 79 M N 3.383 122.901 119.600 -0.136 0.000 2.433 79 M HA 0.852 5.332 4.480 -0.001 0.000 0.290 79 M C -1.644 174.454 176.300 -0.336 0.000 1.173 79 M CA -0.642 54.626 55.300 -0.053 0.000 0.905 79 M CB 2.294 34.736 32.600 -0.264 0.000 1.692 79 M HN 0.604 nan 8.290 nan 0.000 0.462 80 S N 0.661 116.432 115.700 0.118 0.000 2.607 80 S HA 0.727 5.197 4.470 -0.001 0.000 0.273 80 S C -2.782 172.034 174.600 0.361 0.000 1.148 80 S CA -0.904 57.419 58.200 0.206 0.000 0.833 80 S CB 2.209 65.625 63.200 0.361 0.000 1.130 80 S HN 0.678 nan 8.310 nan 0.000 0.470 81 P HA 0.162 nan 4.420 nan 0.000 0.230 81 P C -0.645 176.647 177.300 -0.014 0.000 1.168 81 P CA 0.868 63.941 63.100 -0.045 0.000 0.793 81 P CB -0.074 31.387 31.700 -0.398 0.000 0.851 82 Y N -0.887 119.624 120.300 0.351 0.000 2.602 82 Y HA 0.536 5.086 4.550 -0.001 0.000 0.342 82 Y C -2.271 173.519 175.900 -0.184 0.000 1.029 82 Y CA -3.445 54.741 58.100 0.144 0.000 1.080 82 Y CB -0.164 38.342 38.460 0.076 0.000 1.284 82 Y HN -0.296 nan 8.280 nan 0.000 0.485 83 P HA 0.207 nan 4.420 nan 0.000 0.269 83 P C -0.746 176.525 177.300 -0.048 0.000 1.209 83 P CA 0.306 63.195 63.100 -0.351 0.000 0.776 83 P CB 0.522 32.081 31.700 -0.236 0.000 0.876 84 M N 1.262 120.836 119.600 -0.043 0.000 2.631 84 M HA 0.347 4.826 4.480 -0.001 0.000 0.288 84 M C -0.119 175.967 176.300 -0.357 0.000 1.260 84 M CA -0.951 54.213 55.300 -0.228 0.000 0.842 84 M CB 2.437 34.807 32.600 -0.383 0.000 1.743 84 M HN 0.090 nan 8.290 nan 0.000 0.461 85 K N 0.271 120.489 120.400 -0.303 0.000 2.174 85 K HA 0.117 4.437 4.320 -0.001 0.000 0.275 85 K C 0.080 176.458 176.600 -0.371 0.000 1.015 85 K CA -0.002 56.142 56.287 -0.239 0.000 0.933 85 K CB 1.210 33.644 32.500 -0.110 0.000 1.025 85 K HN 0.677 nan 8.250 nan 0.000 0.463 86 W N 1.219 122.378 121.300 -0.236 0.000 2.350 86 W HA -0.179 4.480 4.660 -0.002 0.000 0.289 86 W C 2.137 178.496 176.519 -0.266 0.000 1.215 86 W CA 1.142 58.323 57.345 -0.274 0.000 1.236 86 W CB -0.245 29.139 29.460 -0.127 0.000 1.130 86 W HN 0.659 nan 8.180 nan 0.000 0.541 87 T N -0.055 114.518 114.554 0.032 0.000 2.720 87 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 87 T C 1.138 175.821 174.700 -0.029 0.000 1.037 87 T CA 1.854 63.958 62.100 0.007 0.000 1.144 87 T CB -0.407 68.496 68.868 0.059 0.000 0.864 87 T HN 0.125 nan 8.240 nan 0.000 0.444 88 D N 0.602 120.927 120.400 -0.126 0.000 2.149 88 D HA 0.053 4.693 4.640 -0.001 0.000 0.201 88 D C 2.128 178.181 176.300 -0.412 0.000 0.972 88 D CA 0.627 54.521 54.000 -0.176 0.000 0.835 88 D CB -0.192 40.489 40.800 -0.198 0.000 0.966 88 D HN 0.376 nan 8.370 nan 0.000 0.476 89 I N 0.960 121.106 120.570 -0.707 0.000 2.142 89 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 89 I C 2.454 177.923 176.117 -1.079 0.000 1.078 89 I CA 0.859 61.406 61.300 -1.255 0.000 1.343 89 I CB -0.140 36.975 38.000 -1.476 0.000 1.046 89 I HN -0.082 nan 8.210 nan 0.000 0.405 90 I N -0.204 119.998 120.570 -0.613 0.000 2.226 90 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 90 I C 2.582 178.638 176.117 -0.102 0.000 1.100 90 I CA 1.266 62.402 61.300 -0.273 0.000 1.374 90 I CB -0.632 37.267 38.000 -0.168 0.000 1.057 90 I HN 0.309 nan 8.210 nan 0.000 0.413 91 H N 0.557 119.575 119.070 -0.087 0.000 2.423 91 H HA -0.038 4.517 4.556 -0.001 0.000 0.297 91 H C 2.320 177.711 175.328 0.105 0.000 1.075 91 H CA 1.475 57.554 56.048 0.051 0.000 1.342 91 H CB -0.041 29.723 29.762 0.004 0.000 1.395 91 H HN 0.362 nan 8.280 nan 0.000 0.530 92 A N 0.863 123.712 122.820 0.048 0.000 1.902 92 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 92 A C 2.129 179.874 177.584 0.267 0.000 1.181 92 A CA 1.100 53.182 52.037 0.074 0.000 0.623 92 A CB -0.797 18.139 19.000 -0.108 0.000 0.818 92 A HN 0.349 nan 8.150 nan 0.000 0.443 93 W N -0.447 120.953 121.300 0.167 0.000 2.355 93 W HA -0.115 4.545 4.660 -0.000 0.000 0.309 93 W C 2.369 179.089 176.519 0.334 0.000 1.206 93 W CA 1.158 58.645 57.345 0.238 0.000 1.284 93 W CB -1.393 28.216 29.460 0.250 0.000 1.145 93 W HN 0.657 nan 8.180 nan 0.000 0.502 94 H N 0.511 119.882 119.070 0.501 0.000 2.421 94 H HA -0.123 4.433 4.556 -0.001 0.000 0.298 94 H C 1.033 176.676 175.328 0.525 0.000 1.087 94 H CA 1.649 58.014 56.048 0.528 0.000 1.330 94 H CB -0.215 29.778 29.762 0.385 0.000 1.388 94 H HN -0.040 nan 8.280 nan 0.000 0.526 95 D N 0.929 121.565 120.400 0.393 0.000 2.389 95 D HA -0.114 4.525 4.640 -0.001 0.000 0.221 95 D C 1.556 177.773 176.300 -0.139 0.000 0.974 95 D CA 0.588 54.669 54.000 0.136 0.000 0.923 95 D CB -0.214 40.663 40.800 0.129 0.000 0.892 95 D HN 0.656 nan 8.370 nan 0.000 0.518 96 E N -0.343 119.873 120.200 0.026 0.000 2.472 96 E HA -0.169 4.181 4.350 -0.001 0.000 0.200 96 E C 1.623 178.100 176.600 -0.205 0.000 1.046 96 E CA 0.139 56.535 56.400 -0.005 0.000 0.871 96 E CB -0.247 29.565 29.700 0.186 0.000 0.806 96 E HN 0.601 nan 8.360 nan 0.000 0.533 97 Y N 0.853 120.849 120.300 -0.507 0.000 2.403 97 Y HA -0.091 4.458 4.550 -0.001 0.000 0.291 97 Y C 1.496 177.250 175.900 -0.244 0.000 1.143 97 Y CA 0.737 58.333 58.100 -0.840 0.000 1.257 97 Y CB -0.282 37.443 38.460 -1.226 0.000 0.984 97 Y HN -0.188 nan 8.280 nan 0.000 0.550 98 K N 0.146 120.048 120.400 -0.829 0.000 2.283 98 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 98 K C 0.275 176.780 176.600 -0.158 0.000 1.048 98 K CA 1.254 57.239 56.287 -0.504 0.000 0.948 98 K CB -0.034 32.151 32.500 -0.526 0.000 0.742 98 K HN 0.416 nan 8.250 nan 0.000 0.458 99 D N -0.433 119.919 120.400 -0.081 0.000 2.501 99 D HA 0.061 4.701 4.640 -0.001 0.000 0.226 99 D C -0.945 175.431 176.300 0.127 0.000 1.198 99 D CA -0.020 53.993 54.000 0.021 0.000 0.830 99 D CB 0.140 40.960 40.800 0.034 0.000 1.014 99 D HN -0.007 nan 8.370 nan 0.000 0.496 100 F N 1.355 121.280 119.950 -0.041 0.000 2.507 100 F HA 0.374 4.901 4.527 -0.001 0.000 0.325 100 F C -0.656 175.182 175.800 0.063 0.000 1.116 100 F CA -0.834 57.181 58.000 0.026 0.000 0.930 100 F CB 1.404 40.424 39.000 0.033 0.000 1.146 100 F HN -0.440 nan 8.300 nan 0.000 0.447 101 K N 6.460 126.465 120.400 -0.658 0.000 2.449 101 K HA 0.147 4.467 4.320 -0.001 0.000 0.257 101 K C -1.365 174.786 176.600 -0.749 0.000 0.989 101 K CA -0.870 55.144 56.287 -0.455 0.000 0.916 101 K CB 1.426 33.785 32.500 -0.235 0.000 1.136 101 K HN 0.657 nan 8.250 nan 0.000 0.439 102 Y N 1.558 121.535 120.300 -0.540 0.000 2.810 102 Y HA -0.029 4.520 4.550 -0.001 0.000 0.332 102 Y C 1.341 177.104 175.900 -0.228 0.000 1.243 102 Y CA 2.213 60.125 58.100 -0.313 0.000 1.537 102 Y CB 0.408 38.881 38.460 0.022 0.000 1.265 102 Y HN 0.976 nan 8.280 nan 0.000 0.572 103 G N 2.762 111.065 108.800 -0.828 0.000 2.225 103 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 103 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 103 G C 0.391 175.115 174.900 -0.293 0.000 0.988 103 G CA 0.479 45.278 45.100 -0.500 0.000 0.625 103 G HN 0.738 nan 8.290 nan 0.000 0.527 104 V N -0.720 119.003 119.914 -0.318 0.000 2.950 104 V HA 0.720 4.839 4.120 -0.001 0.000 0.231 104 V C 1.748 177.716 176.094 -0.209 0.000 1.205 104 V CA 1.862 64.032 62.300 -0.217 0.000 1.239 104 V CB 0.145 31.858 31.823 -0.183 0.000 1.050 104 V HN 2.075 nan 8.190 nan 0.000 0.498 105 G N -0.087 108.502 108.800 -0.351 0.000 2.265 105 G HA2 0.341 4.300 3.960 -0.001 0.000 0.246 105 G HA3 0.341 4.300 3.960 -0.001 0.000 0.246 105 G C -0.345 174.476 174.900 -0.131 0.000 1.299 105 G CA -0.078 44.917 45.100 -0.176 0.000 1.117 105 G HN 1.051 nan 8.290 nan 0.000 0.485 106 A N 0.106 122.966 122.820 0.066 0.000 2.440 106 A HA 0.555 4.874 4.320 -0.001 0.000 0.251 106 A C -0.060 177.536 177.584 0.020 0.000 1.089 106 A CA 0.968 53.062 52.037 0.096 0.000 0.779 106 A CB 0.489 19.560 19.000 0.118 0.000 1.022 106 A HN 0.908 nan 8.150 nan 0.000 0.492 107 D N 3.281 123.693 120.400 0.021 0.000 2.575 107 D HA 0.363 5.002 4.640 -0.001 0.000 0.250 107 D C -2.688 173.620 176.300 0.013 0.000 1.279 107 D CA -1.150 52.851 54.000 0.001 0.000 0.925 107 D CB 2.030 42.815 40.800 -0.024 0.000 1.261 107 D HN 0.367 nan 8.370 nan 0.000 0.567 108 P HA 0.191 nan 4.420 nan 0.000 0.271 108 P C -2.115 175.198 177.300 0.020 0.000 1.244 108 P CA -0.855 62.253 63.100 0.013 0.000 0.793 108 P CB 0.409 32.117 31.700 0.014 0.000 0.984 109 P HA -0.210 nan 4.420 nan 0.000 0.216 109 P C 1.116 178.433 177.300 0.029 0.000 1.150 109 P CA 1.950 65.061 63.100 0.018 0.000 0.843 109 P CB -0.535 31.171 31.700 0.009 0.000 0.787 110 N N -0.790 117.928 118.700 0.029 0.000 2.512 110 N HA 0.025 4.764 4.740 -0.001 0.000 0.183 110 N C 0.575 176.113 175.510 0.048 0.000 1.073 110 N CA 0.253 53.324 53.050 0.034 0.000 0.911 110 N CB -0.679 37.826 38.487 0.030 0.000 0.964 110 N HN 0.016 nan 8.380 nan 0.000 0.447 111 A N 0.569 123.421 122.820 0.054 0.000 2.445 111 A HA 0.342 4.661 4.320 -0.001 0.000 0.242 111 A C 0.003 177.642 177.584 0.091 0.000 1.075 111 A CA -0.504 51.575 52.037 0.071 0.000 0.777 111 A CB 0.409 19.451 19.000 0.069 0.000 1.013 111 A HN 0.101 nan 8.150 nan 0.000 0.493 112 V N 2.402 122.380 119.914 0.108 0.000 2.432 112 V HA 0.424 4.543 4.120 -0.001 0.000 0.275 112 V C 1.189 177.375 176.094 0.154 0.000 1.043 112 V CA 0.712 63.087 62.300 0.125 0.000 0.925 112 V CB 0.953 32.871 31.823 0.159 0.000 0.985 112 V HN 1.163 nan 8.190 nan 0.000 0.466 113 T N -0.309 114.330 114.554 0.141 0.000 3.087 113 T HA 0.132 4.481 4.350 -0.001 0.000 0.283 113 T C 1.645 176.401 174.700 0.093 0.000 0.956 113 T CA 0.499 62.705 62.100 0.176 0.000 0.894 113 T CB 0.452 69.487 68.868 0.278 0.000 1.160 113 T HN 0.645 nan 8.240 nan 0.000 0.532 114 G N 1.219 109.997 108.800 -0.036 0.000 2.462 114 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 114 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 114 G C 1.165 175.883 174.900 -0.302 0.000 1.121 114 G CA 0.974 45.949 45.100 -0.208 0.000 0.758 114 G HN 0.672 nan 8.290 nan 0.000 0.559 115 H N -2.242 116.827 119.070 -0.002 0.000 2.403 115 H HA 0.035 4.590 4.556 -0.001 0.000 0.298 115 H C 2.067 177.413 175.328 0.030 0.000 1.059 115 H CA 1.214 57.218 56.048 -0.074 0.000 1.363 115 H CB -0.133 29.607 29.762 -0.036 0.000 1.410 115 H HN 0.413 nan 8.280 nan 0.000 0.528 116 Y N 1.859 122.225 120.300 0.109 0.000 2.133 116 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 116 Y C 2.598 178.494 175.900 -0.008 0.000 1.134 116 Y CA 1.782 59.925 58.100 0.071 0.000 1.133 116 Y CB -0.730 37.720 38.460 -0.017 0.000 0.987 116 Y HN 0.228 nan 8.280 nan 0.000 0.502 117 T N -1.636 112.745 114.554 -0.288 0.000 2.881 117 T HA -0.226 4.123 4.350 -0.001 0.000 0.270 117 T C 1.682 176.331 174.700 -0.084 0.000 1.068 117 T CA 1.503 63.426 62.100 -0.296 0.000 1.131 117 T CB -0.406 68.420 68.868 -0.070 0.000 0.871 117 T HN 0.401 nan 8.240 nan 0.000 0.479 118 Q N 1.143 120.820 119.800 -0.206 0.000 2.137 118 Q HA 0.192 4.532 4.340 -0.001 0.000 0.198 118 Q C 2.094 177.890 176.000 -0.340 0.000 0.960 118 Q CA 1.098 56.693 55.803 -0.348 0.000 0.847 118 Q CB -0.661 27.708 28.738 -0.615 0.000 0.915 118 Q HN 0.667 nan 8.270 nan 0.000 0.448 119 I N 0.192 120.639 120.570 -0.205 0.000 2.264 119 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 119 I C 1.484 177.663 176.117 0.103 0.000 1.111 119 I CA 1.383 62.729 61.300 0.078 0.000 1.382 119 I CB -0.068 38.062 38.000 0.216 0.000 1.060 119 I HN 0.212 nan 8.210 nan 0.000 0.418 120 V N -3.533 116.350 119.914 -0.051 0.000 3.177 120 V HA 0.129 4.248 4.120 -0.001 0.000 0.342 120 V C 0.335 176.516 176.094 0.145 0.000 1.379 120 V CA -0.777 61.533 62.300 0.016 0.000 1.191 120 V CB -0.663 31.102 31.823 -0.096 0.000 1.167 120 V HN 0.304 nan 8.190 nan 0.000 0.471 121 W N 2.632 123.916 121.300 -0.027 0.000 2.446 121 W HA 0.182 4.841 4.660 -0.001 0.000 0.316 121 W C 1.510 178.062 176.519 0.055 0.000 1.376 121 W CA -0.112 57.248 57.345 0.025 0.000 1.300 121 W CB 0.675 30.078 29.460 -0.094 0.000 1.351 121 W HN 0.730 nan 8.180 nan 0.000 0.530 122 Y N 4.207 124.360 120.300 -0.245 0.000 2.139 122 Y HA -0.335 4.214 4.550 -0.001 0.000 0.282 122 Y C 1.883 177.806 175.900 0.038 0.000 1.179 122 Y CA 2.358 60.402 58.100 -0.093 0.000 1.161 122 Y CB -0.575 37.799 38.460 -0.144 0.000 0.970 122 Y HN 0.289 nan 8.280 nan 0.000 0.511 123 K N 1.207 120.990 120.400 -1.028 0.000 2.365 123 K HA 0.132 4.451 4.320 -0.001 0.000 0.197 123 K C 0.096 176.708 176.600 0.020 0.000 1.042 123 K CA 0.508 56.472 56.287 -0.539 0.000 0.987 123 K CB -0.193 31.892 32.500 -0.691 0.000 0.779 123 K HN 0.273 nan 8.250 nan 0.000 0.484 124 S N 1.794 117.576 115.700 0.138 0.000 2.700 124 S HA 0.047 4.516 4.470 -0.001 0.000 0.321 124 S C 0.071 174.754 174.600 0.139 0.000 1.161 124 S CA -0.522 57.758 58.200 0.133 0.000 1.078 124 S CB -0.381 62.924 63.200 0.174 0.000 1.302 124 S HN 0.438 nan 8.310 nan 0.000 0.540 125 Y N 1.080 121.358 120.300 -0.036 0.000 2.458 125 Y HA 0.483 5.032 4.550 -0.001 0.000 0.256 125 Y C 0.327 176.168 175.900 -0.097 0.000 1.159 125 Y CA -0.823 57.248 58.100 -0.048 0.000 1.261 125 Y CB 0.252 38.676 38.460 -0.060 0.000 1.119 125 Y HN 0.237 nan 8.280 nan 0.000 0.524 126 R N 1.908 122.067 120.500 -0.568 0.000 2.534 126 R HA 0.649 4.988 4.340 -0.001 0.000 0.301 126 R C -1.655 174.411 176.300 -0.391 0.000 0.961 126 R CA -0.764 54.997 56.100 -0.565 0.000 0.871 126 R CB 2.618 32.316 30.300 -1.003 0.000 1.170 126 R HN 0.376 nan 8.270 nan 0.000 0.446 127 I N 0.759 121.077 120.570 -0.419 0.000 2.769 127 I HA 0.729 4.899 4.170 -0.001 0.000 0.298 127 I C -1.092 174.477 176.117 -0.914 0.000 1.128 127 I CA -0.539 60.379 61.300 -0.636 0.000 1.031 127 I CB 2.379 39.940 38.000 -0.733 0.000 1.235 127 I HN 0.743 nan 8.210 nan 0.000 0.423 128 G N 5.581 113.808 108.800 -0.956 0.000 2.731 128 G HA2 0.638 4.597 3.960 -0.001 0.000 0.298 128 G HA3 0.638 4.597 3.960 -0.001 0.000 0.298 128 G C -1.678 172.794 174.900 -0.713 0.000 1.424 128 G CA -0.354 43.978 45.100 -1.280 0.000 1.029 128 G HN 0.757 nan 8.290 nan 0.000 0.518 129 c N 0.195 118.506 118.600 -0.481 0.000 3.108 129 c HA 1.040 5.610 4.570 -0.001 0.000 0.321 129 c C 0.378 174.538 174.090 0.117 0.000 1.357 129 c CA -0.298 55.979 56.329 -0.086 0.000 1.562 129 c CB 1.419 43.807 42.510 -0.204 0.000 2.003 129 c HN 1.283 nan 8.230 nan 0.000 0.460 130 A N 0.121 123.104 122.820 0.272 0.000 2.587 130 A HA 0.972 5.292 4.320 -0.001 0.000 0.293 130 A C -1.275 176.637 177.584 0.547 0.000 1.087 130 A CA -0.072 52.156 52.037 0.319 0.000 0.692 130 A CB 1.201 20.245 19.000 0.074 0.000 1.291 130 A HN 1.940 nan 8.150 nan 0.000 0.407 131 A N 0.004 123.161 122.820 0.562 0.000 2.422 131 A HA 0.961 5.280 4.320 -0.001 0.000 0.302 131 A C -0.369 177.570 177.584 0.593 0.000 1.041 131 A CA 0.073 52.420 52.037 0.516 0.000 0.708 131 A CB 1.396 20.740 19.000 0.574 0.000 1.257 131 A HN 2.558 nan 8.150 nan 0.000 0.414 132 A N 0.816 123.896 122.820 0.434 0.000 2.475 132 A HA 0.671 4.990 4.320 -0.001 0.000 0.301 132 A C -1.633 176.011 177.584 0.101 0.000 1.059 132 A CA -0.462 51.798 52.037 0.372 0.000 0.710 132 A CB 1.073 20.288 19.000 0.358 0.000 1.288 132 A HN 1.575 nan 8.150 nan 0.000 0.408 133 Y N 1.239 121.416 120.300 -0.204 0.000 2.341 133 Y HA 0.507 5.057 4.550 -0.001 0.000 0.340 133 Y C -0.581 175.104 175.900 -0.359 0.000 0.997 133 Y CA -1.400 56.375 58.100 -0.543 0.000 1.149 133 Y CB 1.054 39.196 38.460 -0.530 0.000 1.171 133 Y HN 0.601 nan 8.280 nan 0.000 0.494 134 c N 10.212 128.336 118.600 -0.793 0.000 2.621 134 c HA 0.253 4.822 4.570 -0.001 0.000 0.272 134 c C -1.094 172.534 174.090 -0.770 0.000 1.119 134 c CA -1.202 54.739 56.329 -0.647 0.000 1.593 134 c CB 0.223 42.510 42.510 -0.371 0.000 1.749 134 c HN 0.740 nan 8.230 nan 0.000 0.420 135 P HA -0.115 nan 4.420 nan 0.000 0.222 135 P C 1.205 178.281 177.300 -0.375 0.000 1.147 135 P CA 1.545 64.239 63.100 -0.677 0.000 0.790 135 P CB 0.230 31.573 31.700 -0.595 0.000 0.780 136 S N -2.696 112.805 115.700 -0.331 0.000 2.535 136 S HA 0.157 4.627 4.470 -0.001 0.000 0.214 136 S C 1.054 175.517 174.600 -0.227 0.000 0.980 136 S CA -0.343 57.717 58.200 -0.233 0.000 0.907 136 S CB -0.471 62.614 63.200 -0.191 0.000 0.790 136 S HN -0.050 nan 8.310 nan 0.000 0.510 137 S N 3.243 118.783 115.700 -0.266 0.000 2.652 137 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 137 S C -1.675 172.778 174.600 -0.245 0.000 1.243 137 S CA -1.044 57.009 58.200 -0.244 0.000 0.999 137 S CB 0.820 63.858 63.200 -0.269 0.000 0.973 137 S HN 0.111 nan 8.310 nan 0.000 0.544 138 P HA -0.084 nan 4.420 nan 0.000 0.217 138 P C -0.650 176.321 177.300 -0.549 0.000 1.151 138 P CA 1.464 64.336 63.100 -0.380 0.000 0.849 138 P CB 0.062 31.552 31.700 -0.350 0.000 0.787 139 Y N -2.438 117.753 120.300 -0.182 0.000 2.409 139 Y HA 0.284 4.833 4.550 -0.001 0.000 0.343 139 Y C 1.562 177.321 175.900 -0.235 0.000 0.973 139 Y CA -0.538 57.468 58.100 -0.156 0.000 1.064 139 Y CB 1.380 39.788 38.460 -0.087 0.000 1.207 139 Y HN -0.340 nan 8.280 nan 0.000 0.452 140 S N 1.261 116.878 115.700 -0.139 0.000 2.481 140 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 140 S C -0.576 173.543 174.600 -0.803 0.000 0.996 140 S CA 0.902 58.807 58.200 -0.492 0.000 0.942 140 S CB -0.258 62.662 63.200 -0.467 0.000 0.768 140 S HN 0.459 nan 8.310 nan 0.000 0.520 141 Y N -0.156 120.140 120.300 -0.007 0.000 2.391 141 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 141 Y C -0.735 175.111 175.900 -0.090 0.000 0.965 141 Y CA -1.496 56.523 58.100 -0.134 0.000 1.067 141 Y CB 1.061 39.481 38.460 -0.067 0.000 1.199 141 Y HN 0.006 nan 8.280 nan 0.000 0.450 142 F N 4.645 124.393 119.950 -0.336 0.000 2.518 142 F HA 0.701 5.228 4.527 -0.001 0.000 0.323 142 F C -1.952 173.667 175.800 -0.301 0.000 1.129 142 F CA -2.337 55.550 58.000 -0.187 0.000 0.920 142 F CB 0.711 39.663 39.000 -0.081 0.000 1.160 142 F HN 0.275 nan 8.300 nan 0.000 0.440 143 F N 4.985 124.960 119.950 0.042 0.000 2.520 143 F HA 0.746 5.273 4.527 -0.000 0.000 0.322 143 F C -0.756 175.064 175.800 0.033 0.000 1.103 143 F CA -1.158 56.883 58.000 0.070 0.000 0.926 143 F CB 2.069 41.065 39.000 -0.007 0.000 1.154 143 F HN 0.154 nan 8.300 nan 0.000 0.453 144 V N 2.017 122.152 119.914 0.368 0.000 2.668 144 V HA 0.450 4.569 4.120 -0.001 0.000 0.304 144 V C -1.071 175.256 176.094 0.387 0.000 1.071 144 V CA -0.803 61.672 62.300 0.291 0.000 0.894 144 V CB 1.952 33.808 31.823 0.056 0.000 1.008 144 V HN 0.907 nan 8.190 nan 0.000 0.425 145 c N 4.215 123.030 118.600 0.359 0.000 2.441 145 c HA 0.639 5.208 4.570 -0.001 0.000 0.318 145 c C -0.113 173.941 174.090 -0.061 0.000 1.222 145 c CA -0.707 55.681 56.329 0.099 0.000 1.474 145 c CB 1.455 44.070 42.510 0.174 0.000 2.125 145 c HN 0.903 nan 8.230 nan 0.000 0.479 146 Q N 1.506 121.163 119.800 -0.238 0.000 2.309 146 Q HA 0.540 4.879 4.340 -0.001 0.000 0.264 146 Q C -1.675 174.122 176.000 -0.339 0.000 1.008 146 Q CA -0.408 55.309 55.803 -0.144 0.000 0.853 146 Q CB 2.239 30.919 28.738 -0.096 0.000 1.314 146 Q HN 0.710 nan 8.270 nan 0.000 0.448 147 Y N 0.194 120.412 120.300 -0.137 0.000 2.364 147 Y HA 0.456 5.005 4.550 -0.001 0.000 0.340 147 Y C -0.398 175.401 175.900 -0.169 0.000 0.975 147 Y CA -0.869 57.134 58.100 -0.162 0.000 1.089 147 Y CB 1.495 39.870 38.460 -0.143 0.000 1.192 147 Y HN 0.542 nan 8.280 nan 0.000 0.454 148 c N 4.614 123.154 118.600 -0.100 0.000 2.441 148 c HA 0.512 5.081 4.570 -0.001 0.000 0.318 148 c C -2.404 171.508 174.090 -0.296 0.000 1.222 148 c CA -1.913 54.309 56.329 -0.178 0.000 1.474 148 c CB 1.717 44.101 42.510 -0.210 0.000 2.125 148 c HN 0.522 nan 8.230 nan 0.000 0.479 149 P HA 0.311 nan 4.420 nan 0.000 0.274 149 P C -0.402 176.847 177.300 -0.085 0.000 1.246 149 P CA 0.010 63.064 63.100 -0.076 0.000 0.795 149 P CB 0.510 32.201 31.700 -0.014 0.000 1.006 150 A N 1.425 124.176 122.820 -0.115 0.000 2.483 150 A HA 0.483 4.803 4.320 -0.001 0.000 0.238 150 A C 0.877 178.184 177.584 -0.462 0.000 1.070 150 A CA 0.737 52.643 52.037 -0.219 0.000 0.770 150 A CB -0.728 18.153 19.000 -0.197 0.000 1.008 150 A HN 0.601 nan 8.150 nan 0.000 0.497 151 G N -0.283 108.067 108.800 -0.749 0.000 2.671 151 G HA2 0.456 4.416 3.960 -0.001 0.000 0.275 151 G HA3 0.456 4.416 3.960 -0.001 0.000 0.275 151 G C -0.082 173.926 174.900 -1.486 0.000 1.368 151 G CA -0.277 43.754 45.100 -1.782 0.000 1.044 151 G HN 1.000 nan 8.290 nan 0.000 0.543 152 N N -1.526 115.943 118.700 -2.051 0.000 2.758 152 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 152 N C -0.229 174.974 175.510 -0.511 0.000 1.076 152 N CA 0.619 53.119 53.050 -0.916 0.000 0.696 152 N CB -1.416 36.754 38.487 -0.528 0.000 0.979 152 N HN 0.467 nan 8.380 nan 0.000 0.550 153 F N 1.321 120.941 119.950 -0.549 0.000 2.608 153 F HA 0.133 4.659 4.527 -0.001 0.000 0.380 153 F C 1.120 176.885 175.800 -0.059 0.000 1.083 153 F CA -0.326 57.577 58.000 -0.162 0.000 1.266 153 F CB 0.314 39.365 39.000 0.085 0.000 1.076 153 F HN 0.115 nan 8.300 nan 0.000 0.574 154 I N 6.653 126.805 120.570 -0.696 0.000 2.821 154 I HA 0.016 4.186 4.170 -0.001 0.000 0.294 154 I C 1.369 177.387 176.117 -0.164 0.000 1.210 154 I CA 1.444 62.483 61.300 -0.434 0.000 1.430 154 I CB -0.320 37.373 38.000 -0.510 0.000 1.356 154 I HN 0.981 nan 8.210 nan 0.000 0.563 155 G N 4.924 113.720 108.800 -0.006 0.000 2.179 155 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 155 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 155 G C 0.716 175.725 174.900 0.180 0.000 0.977 155 G CA 0.237 45.388 45.100 0.084 0.000 0.641 155 G HN 0.680 nan 8.290 nan 0.000 0.533 156 K N 0.081 120.657 120.400 0.295 0.000 2.501 156 K HA 0.189 4.509 4.320 -0.001 0.000 0.204 156 K C 2.037 178.860 176.600 0.373 0.000 1.067 156 K CA 0.655 57.138 56.287 0.327 0.000 1.060 156 K CB 0.511 33.288 32.500 0.461 0.000 0.873 156 K HN 0.389 nan 8.250 nan 0.000 0.540 157 T N -1.857 112.884 114.554 0.311 0.000 3.007 157 T HA -0.039 4.311 4.350 -0.001 0.000 0.270 157 T C 1.950 176.851 174.700 0.335 0.000 1.107 157 T CA 0.899 63.212 62.100 0.355 0.000 1.118 157 T CB -0.035 68.953 68.868 0.201 0.000 0.889 157 T HN 0.121 nan 8.240 nan 0.000 0.506 158 A N 1.896 124.830 122.820 0.190 0.000 2.119 158 A HA 0.190 4.510 4.320 -0.001 0.000 0.217 158 A C 1.717 179.222 177.584 -0.132 0.000 1.153 158 A CA 1.027 53.109 52.037 0.076 0.000 0.692 158 A CB -0.518 18.426 19.000 -0.092 0.000 0.799 158 A HN 0.677 nan 8.150 nan 0.000 0.458 159 T N -3.077 111.378 114.554 -0.165 0.000 3.226 159 T HA 0.440 4.789 4.350 -0.001 0.000 0.378 159 T C -1.954 172.548 174.700 -0.332 0.000 1.380 159 T CA -1.273 60.566 62.100 -0.437 0.000 1.396 159 T CB 1.557 70.185 68.868 -0.400 0.000 1.044 159 T HN 0.125 nan 8.240 nan 0.000 0.586 160 P HA 0.039 nan 4.420 nan 0.000 0.230 160 P C -0.326 176.666 177.300 -0.513 0.000 1.158 160 P CA 0.672 63.445 63.100 -0.545 0.000 0.769 160 P CB -0.292 31.353 31.700 -0.091 0.000 0.807 161 Y N -4.830 115.375 120.300 -0.159 0.000 2.689 161 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 161 Y C -0.691 175.148 175.900 -0.103 0.000 1.208 161 Y CA -1.526 56.474 58.100 -0.168 0.000 1.055 161 Y CB -0.225 38.212 38.460 -0.039 0.000 1.304 161 Y HN -0.478 nan 8.280 nan 0.000 0.455 162 T N 2.059 116.631 114.554 0.030 0.000 2.749 162 T HA 0.296 4.645 4.350 -0.001 0.000 0.295 162 T C -0.071 174.739 174.700 0.183 0.000 0.936 162 T CA -0.277 61.833 62.100 0.017 0.000 1.060 162 T CB 0.544 69.342 68.868 -0.116 0.000 0.904 162 T HN 0.714 nan 8.240 nan 0.000 0.500 163 S N 3.081 118.873 115.700 0.154 0.000 2.488 163 S HA 0.606 5.075 4.470 -0.001 0.000 0.278 163 S C 0.483 175.097 174.600 0.023 0.000 1.259 163 S CA 0.092 58.329 58.200 0.062 0.000 1.061 163 S CB -0.342 62.798 63.200 -0.099 0.000 0.910 163 S HN 1.037 nan 8.310 nan 0.000 0.491 164 G N 2.976 111.777 108.800 0.001 0.000 2.340 164 G HA2 0.338 4.297 3.960 -0.001 0.000 0.299 164 G HA3 0.338 4.297 3.960 -0.001 0.000 0.299 164 G C -0.977 173.906 174.900 -0.028 0.000 1.291 164 G CA -0.712 44.379 45.100 -0.014 0.000 0.841 164 G HN 0.616 nan 8.290 nan 0.000 0.500 165 T N 2.892 117.430 114.554 -0.026 0.000 2.916 165 T HA 0.407 4.756 4.350 -0.001 0.000 0.303 165 T C -2.301 172.377 174.700 -0.037 0.000 1.025 165 T CA -0.021 62.061 62.100 -0.030 0.000 1.142 165 T CB 1.051 69.905 68.868 -0.023 0.000 0.947 165 T HN 0.251 nan 8.240 nan 0.000 0.544 166 P HA 0.073 nan 4.420 nan 0.000 0.261 166 P C 0.257 177.535 177.300 -0.037 0.000 1.183 166 P CA 0.072 63.142 63.100 -0.050 0.000 0.761 166 P CB -0.058 31.614 31.700 -0.048 0.000 0.785 167 c N 2.500 121.078 118.600 -0.036 0.000 4.392 167 c HA -0.136 4.433 4.570 -0.001 0.000 0.280 167 c C 2.315 176.391 174.090 -0.023 0.000 1.381 167 c CA 1.101 57.414 56.329 -0.026 0.000 1.871 167 c CB -2.495 40.002 42.510 -0.022 0.000 1.323 167 c HN 0.845 nan 8.230 nan 0.000 0.772 168 G N 0.077 108.862 108.800 -0.026 0.000 2.450 168 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 168 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 168 G C 0.951 175.838 174.900 -0.022 0.000 1.130 168 G CA 1.492 46.578 45.100 -0.023 0.000 0.760 168 G HN 0.709 nan 8.290 nan 0.000 0.557 169 D N -0.848 119.538 120.400 -0.024 0.000 2.339 169 D HA 0.084 4.723 4.640 -0.001 0.000 0.217 169 D C 1.114 177.404 176.300 -0.017 0.000 1.050 169 D CA 0.429 54.415 54.000 -0.023 0.000 0.856 169 D CB 0.146 40.928 40.800 -0.030 0.000 0.922 169 D HN 0.418 nan 8.370 nan 0.000 0.518 170 c N -0.753 117.837 118.600 -0.016 0.000 3.327 170 c HA 0.330 4.899 4.570 -0.001 0.000 0.192 170 c C -1.431 172.650 174.090 -0.015 0.000 1.603 170 c CA -1.328 54.992 56.329 -0.015 0.000 1.222 170 c CB 0.738 43.238 42.510 -0.016 0.000 1.981 170 c HN -0.083 nan 8.230 nan 0.000 0.563 171 P HA -0.089 nan 4.420 nan 0.000 0.219 171 P C 1.116 178.409 177.300 -0.012 0.000 1.146 171 P CA 1.581 64.673 63.100 -0.013 0.000 0.808 171 P CB 0.189 31.882 31.700 -0.012 0.000 0.779 172 S N -0.879 114.814 115.700 -0.012 0.000 2.557 172 S HA 0.103 4.572 4.470 -0.001 0.000 0.223 172 S C -0.044 174.548 174.600 -0.013 0.000 0.969 172 S CA -0.020 58.173 58.200 -0.011 0.000 0.927 172 S CB -0.104 63.090 63.200 -0.009 0.000 0.806 172 S HN 0.198 nan 8.310 nan 0.000 0.489 173 D N 0.790 121.181 120.400 -0.015 0.000 2.945 173 D HA 0.260 4.900 4.640 -0.001 0.000 0.340 173 D C -1.209 175.081 176.300 -0.017 0.000 1.240 173 D CA -0.222 53.767 54.000 -0.018 0.000 0.749 173 D CB 0.694 41.479 40.800 -0.024 0.000 1.217 173 D HN 0.168 nan 8.370 nan 0.000 0.514 174 c N 1.046 119.638 118.600 -0.014 0.000 2.417 174 c HA 0.613 5.182 4.570 -0.001 0.000 0.324 174 c C -0.996 173.088 174.090 -0.010 0.000 1.240 174 c CA -0.546 55.775 56.329 -0.013 0.000 1.632 174 c CB 0.870 43.371 42.510 -0.014 0.000 2.241 174 c HN 0.422 nan 8.230 nan 0.000 0.499 175 D N 4.237 124.632 120.400 -0.008 0.000 2.404 175 D HA 0.207 4.846 4.640 -0.001 0.000 0.267 175 D C 0.093 176.390 176.300 -0.005 0.000 1.194 175 D CA 0.106 54.103 54.000 -0.004 0.000 0.910 175 D CB -0.115 40.686 40.800 0.001 0.000 1.090 175 D HN 0.688 nan 8.370 nan 0.000 0.511 176 N N 3.247 121.943 118.700 -0.007 0.000 2.696 176 N HA -0.212 4.527 4.740 -0.001 0.000 0.256 176 N C 0.936 176.438 175.510 -0.014 0.000 1.031 176 N CA 1.918 54.963 53.050 -0.009 0.000 0.730 176 N CB -1.121 37.363 38.487 -0.006 0.000 0.894 176 N HN 0.841 nan 8.380 nan 0.000 0.544 177 G N -1.560 107.228 108.800 -0.019 0.000 2.195 177 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 177 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 177 G C -0.072 174.809 174.900 -0.031 0.000 0.984 177 G CA 0.412 45.495 45.100 -0.029 0.000 0.633 177 G HN 0.509 nan 8.290 nan 0.000 0.525 178 L N 0.516 121.728 121.223 -0.018 0.000 2.346 178 L HA 0.559 4.899 4.340 -0.001 0.000 0.276 178 L C 0.608 177.473 176.870 -0.008 0.000 1.006 178 L CA -1.226 53.608 54.840 -0.010 0.000 0.817 178 L CB 2.007 44.069 42.059 0.004 0.000 1.272 178 L HN 0.161 nan 8.230 nan 0.000 0.421 179 c N 0.904 119.501 118.600 -0.005 0.000 2.605 179 c HA 0.333 4.903 4.570 -0.001 0.000 0.404 179 c C 1.527 175.603 174.090 -0.023 0.000 1.284 179 c CA -0.230 56.092 56.329 -0.013 0.000 2.199 179 c CB 0.701 43.208 42.510 -0.006 0.000 2.647 179 c HN 0.920 nan 8.230 nan 0.000 0.604 180 T N -1.690 112.841 114.554 -0.037 0.000 3.145 180 T HA 0.076 4.425 4.350 -0.001 0.000 0.281 180 T C 0.141 174.785 174.700 -0.092 0.000 1.003 180 T CA -0.253 61.815 62.100 -0.053 0.000 0.901 180 T CB -0.480 68.371 68.868 -0.029 0.000 1.112 180 T HN 0.765 nan 8.240 nan 0.000 0.535 181 N N 1.891 120.532 118.700 -0.097 0.000 3.114 181 N HA 0.282 5.021 4.740 -0.001 0.000 0.289 181 N C -3.136 172.280 175.510 -0.157 0.000 1.519 181 N CA -1.935 51.049 53.050 -0.109 0.000 1.026 181 N CB 0.873 39.324 38.487 -0.061 0.000 1.306 181 N HN 0.251 nan 8.380 nan 0.000 0.495 182 P HA 0.033 nan 4.420 nan 0.000 0.271 182 P C 0.052 177.213 177.300 -0.232 0.000 1.218 182 P CA -0.379 62.487 63.100 -0.390 0.000 0.780 182 P CB 1.173 32.244 31.700 -1.048 0.000 0.901 183 c N 3.788 122.316 118.600 -0.120 0.000 2.499 183 c HA 0.275 4.844 4.570 -0.001 0.000 0.386 183 c C 1.894 175.969 174.090 -0.025 0.000 1.293 183 c CA 0.403 56.707 56.329 -0.041 0.000 1.884 183 c CB -0.994 41.520 42.510 0.007 0.000 2.509 183 c HN 0.733 nan 8.230 nan 0.000 0.566 184 T N 2.972 117.523 114.554 -0.005 0.000 3.069 184 T HA 0.264 4.613 4.350 -0.001 0.000 0.252 184 T C 0.645 175.370 174.700 0.041 0.000 1.053 184 T CA -0.049 62.069 62.100 0.030 0.000 0.964 184 T CB -0.125 68.757 68.868 0.024 0.000 1.005 184 T HN 0.796 nan 8.240 nan 0.000 0.532 185 R N 0.895 121.423 120.500 0.046 0.000 2.691 185 R HA 0.645 4.985 4.340 -0.001 0.000 0.259 185 R C -0.516 175.809 176.300 0.043 0.000 1.048 185 R CA -0.803 55.330 56.100 0.055 0.000 1.086 185 R CB 0.785 31.141 30.300 0.094 0.000 1.166 185 R HN 0.191 nan 8.270 nan 0.000 0.526 186 E N 1.295 121.514 120.200 0.031 0.000 2.246 186 E HA 0.241 4.590 4.350 -0.001 0.000 0.266 186 E C -1.080 175.516 176.600 -0.007 0.000 0.880 186 E CA -0.836 55.572 56.400 0.013 0.000 0.762 186 E CB 1.899 31.602 29.700 0.004 0.000 1.180 186 E HN 0.376 nan 8.360 nan 0.000 0.416 187 N N 1.548 120.243 118.700 -0.008 0.000 2.530 187 N HA 0.094 4.834 4.740 -0.001 0.000 0.273 187 N C 0.792 176.256 175.510 -0.076 0.000 1.173 187 N CA 0.068 53.104 53.050 -0.023 0.000 0.967 187 N CB 1.012 39.505 38.487 0.010 0.000 1.109 187 N HN 0.301 nan 8.380 nan 0.000 0.453 188 K N 0.775 121.068 120.400 -0.180 0.000 2.379 188 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 188 K C -0.330 175.958 176.600 -0.519 0.000 1.031 188 K CA 0.619 56.677 56.287 -0.382 0.000 1.037 188 K CB 0.287 32.444 32.500 -0.573 0.000 0.824 188 K HN 0.339 nan 8.250 nan 0.000 0.516 189 F N -0.247 119.698 119.950 -0.008 0.000 2.561 189 F HA 0.111 4.637 4.527 -0.001 0.000 0.321 189 F C 1.590 177.394 175.800 0.008 0.000 1.065 189 F CA -1.081 56.924 58.000 0.008 0.000 0.934 189 F CB 1.546 40.551 39.000 0.008 0.000 1.215 189 F HN -0.132 nan 8.300 nan 0.000 0.471 190 T N -2.915 111.780 114.554 0.235 0.000 2.985 190 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 190 T C 0.826 175.575 174.700 0.081 0.000 1.076 190 T CA 1.041 63.211 62.100 0.117 0.000 1.135 190 T CB -0.341 68.600 68.868 0.121 0.000 0.890 190 T HN 0.539 nan 8.240 nan 0.000 0.480 191 N N 0.146 118.907 118.700 0.103 0.000 2.380 191 N HA 0.136 4.875 4.740 -0.001 0.000 0.255 191 N C 0.997 176.530 175.510 0.038 0.000 1.158 191 N CA -0.500 52.574 53.050 0.041 0.000 0.878 191 N CB -1.163 37.328 38.487 0.007 0.000 1.138 191 N HN 0.287 nan 8.380 nan 0.000 0.509 192 c N 0.985 119.634 118.600 0.081 0.000 2.422 192 c HA -0.092 4.478 4.570 -0.001 0.000 0.279 192 c C 2.363 176.462 174.090 0.016 0.000 1.305 192 c CA 1.032 57.404 56.329 0.072 0.000 1.757 192 c CB -1.213 41.350 42.510 0.088 0.000 1.962 192 c HN 0.729 nan 8.230 nan 0.000 0.499 193 N N 1.049 119.751 118.700 0.003 0.000 2.084 193 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 193 N C 1.479 176.979 175.510 -0.018 0.000 1.030 193 N CA 2.096 55.137 53.050 -0.015 0.000 0.849 193 N CB -0.893 37.582 38.487 -0.019 0.000 1.012 193 N HN 0.608 nan 8.380 nan 0.000 0.423 194 T N -0.779 113.765 114.554 -0.015 0.000 2.904 194 T HA 0.020 4.369 4.350 -0.001 0.000 0.267 194 T C 2.059 176.747 174.700 -0.020 0.000 1.059 194 T CA 0.721 62.810 62.100 -0.019 0.000 1.137 194 T CB -0.292 68.564 68.868 -0.020 0.000 0.879 194 T HN 0.154 nan 8.240 nan 0.000 0.467 195 M N 0.800 120.389 119.600 -0.019 0.000 2.132 195 M HA -0.013 4.467 4.480 -0.001 0.000 0.263 195 M C 2.467 178.763 176.300 -0.006 0.000 1.065 195 M CA 1.192 56.483 55.300 -0.015 0.000 1.122 195 M CB -0.521 32.069 32.600 -0.016 0.000 1.365 195 M HN 0.165 nan 8.290 nan 0.000 0.411 196 V N 0.217 120.123 119.914 -0.013 0.000 2.453 196 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 196 V C 2.195 178.273 176.094 -0.027 0.000 1.048 196 V CA 1.519 63.803 62.300 -0.027 0.000 1.049 196 V CB -0.728 31.063 31.823 -0.054 0.000 0.672 196 V HN 0.514 nan 8.190 nan 0.000 0.457 197 Q N -0.329 119.456 119.800 -0.024 0.000 2.224 197 Q HA -0.240 4.100 4.340 -0.001 0.000 0.203 197 Q C 2.165 178.155 176.000 -0.017 0.000 0.970 197 Q CA 1.396 57.186 55.803 -0.022 0.000 0.865 197 Q CB -0.039 28.686 28.738 -0.021 0.000 0.922 197 Q HN 0.682 nan 8.270 nan 0.000 0.445 198 Q N -0.348 119.443 119.800 -0.015 0.000 2.424 198 Q HA 0.034 4.373 4.340 -0.001 0.000 0.204 198 Q C 0.832 176.827 176.000 -0.009 0.000 0.933 198 Q CA 0.155 55.950 55.803 -0.014 0.000 0.929 198 Q CB 0.589 29.317 28.738 -0.017 0.000 1.037 198 Q HN 0.058 nan 8.270 nan 0.000 0.511 199 S N -1.508 114.188 115.700 -0.006 0.000 3.728 199 S HA 0.664 5.133 4.470 -0.001 0.000 0.253 199 S C -0.799 173.799 174.600 -0.002 0.000 1.032 199 S CA -0.049 58.152 58.200 0.002 0.000 1.323 199 S CB 1.101 64.313 63.200 0.020 0.000 1.223 199 S HN 0.374 nan 8.310 nan 0.000 0.728 200 S N -1.088 114.613 115.700 0.002 0.000 2.671 200 S HA 0.453 4.923 4.470 -0.001 0.000 0.277 200 S C -0.475 174.117 174.600 -0.014 0.000 1.165 200 S CA -0.546 57.650 58.200 -0.006 0.000 0.822 200 S CB 0.796 64.001 63.200 0.007 0.000 1.150 200 S HN 0.679 nan 8.310 nan 0.000 0.479 201 c N 1.000 119.584 118.600 -0.026 0.000 2.614 201 c HA 0.387 4.957 4.570 -0.001 0.000 0.299 201 c C 1.779 175.895 174.090 0.044 0.000 1.293 201 c CA -0.233 56.067 56.329 -0.049 0.000 1.713 201 c CB -1.974 40.442 42.510 -0.156 0.000 1.890 201 c HN 0.812 nan 8.230 nan 0.000 0.602 202 Q N 0.263 120.092 119.800 0.048 0.000 2.352 202 Q HA 0.029 4.369 4.340 -0.001 0.000 0.212 202 Q C 0.258 176.298 176.000 0.066 0.000 0.888 202 Q CA 0.253 56.096 55.803 0.067 0.000 0.934 202 Q CB 0.276 29.044 28.738 0.050 0.000 1.093 202 Q HN 0.556 nan 8.270 nan 0.000 0.523 203 D N 0.868 121.304 120.400 0.060 0.000 2.339 203 D HA -0.006 4.634 4.640 -0.001 0.000 0.256 203 D C 0.574 176.935 176.300 0.101 0.000 1.214 203 D CA -0.002 54.045 54.000 0.077 0.000 0.877 203 D CB 0.770 41.617 40.800 0.079 0.000 1.111 203 D HN -0.101 nan 8.370 nan 0.000 0.478 204 N N 3.128 121.894 118.700 0.110 0.000 2.149 204 N HA -0.251 4.489 4.740 -0.001 0.000 0.188 204 N C 1.370 176.959 175.510 0.133 0.000 1.019 204 N CA 0.924 54.043 53.050 0.116 0.000 0.857 204 N CB -0.576 37.974 38.487 0.105 0.000 0.997 204 N HN 0.603 nan 8.380 nan 0.000 0.426 205 Y N 1.091 121.421 120.300 0.050 0.000 2.165 205 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 205 Y C 2.254 178.197 175.900 0.072 0.000 1.155 205 Y CA 1.496 59.633 58.100 0.062 0.000 1.164 205 Y CB -0.089 38.401 38.460 0.050 0.000 0.978 205 Y HN -0.057 nan 8.280 nan 0.000 0.513 206 M N 0.286 119.944 119.600 0.095 0.000 2.123 206 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 206 M C 1.994 178.262 176.300 -0.053 0.000 1.069 206 M CA 1.660 56.962 55.300 0.004 0.000 1.133 206 M CB -0.968 31.651 32.600 0.033 0.000 1.356 206 M HN 0.224 nan 8.290 nan 0.000 0.415 207 K N -0.653 119.747 120.400 0.000 0.000 2.074 207 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 207 K C 1.980 178.628 176.600 0.081 0.000 1.048 207 K CA 1.844 58.167 56.287 0.060 0.000 0.926 207 K CB -0.350 32.275 32.500 0.209 0.000 0.713 207 K HN 0.338 nan 8.250 nan 0.000 0.444 208 T N 1.081 115.646 114.554 0.018 0.000 2.809 208 T HA -0.018 4.331 4.350 -0.001 0.000 0.260 208 T C 1.502 176.152 174.700 -0.083 0.000 1.039 208 T CA 0.963 63.053 62.100 -0.016 0.000 1.141 208 T CB -0.070 68.778 68.868 -0.034 0.000 0.869 208 T HN 0.216 nan 8.240 nan 0.000 0.437 209 N N 0.098 118.696 118.700 -0.170 0.000 2.424 209 N HA 0.055 4.795 4.740 -0.001 0.000 0.178 209 N C 0.142 175.606 175.510 -0.076 0.000 1.060 209 N CA 0.427 53.369 53.050 -0.179 0.000 0.901 209 N CB 0.269 38.614 38.487 -0.236 0.000 0.979 209 N HN 0.311 nan 8.380 nan 0.000 0.451 210 c N 1.703 120.270 118.600 -0.055 0.000 3.114 210 c HA 0.252 4.821 4.570 -0.001 0.000 0.215 210 c C -1.254 172.774 174.090 -0.103 0.000 1.759 210 c CA -1.027 55.277 56.329 -0.041 0.000 1.455 210 c CB 0.762 43.261 42.510 -0.019 0.000 2.528 210 c HN 0.240 nan 8.230 nan 0.000 0.511 211 P HA -0.116 nan 4.420 nan 0.000 0.220 211 P C 1.445 178.741 177.300 -0.007 0.000 1.148 211 P CA 1.751 64.858 63.100 0.012 0.000 0.803 211 P CB 0.383 32.203 31.700 0.201 0.000 0.782 212 A N 0.502 123.319 122.820 -0.004 0.000 1.855 212 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 212 A C 2.517 180.074 177.584 -0.044 0.000 1.191 212 A CA 1.939 53.981 52.037 0.009 0.000 0.613 212 A CB -1.471 17.539 19.000 0.017 0.000 0.829 212 A HN 0.159 nan 8.150 nan 0.000 0.442 213 S N -1.172 114.484 115.700 -0.074 0.000 2.419 213 S HA -0.170 4.300 4.470 -0.001 0.000 0.233 213 S C 1.864 176.363 174.600 -0.169 0.000 1.016 213 S CA 1.285 59.432 58.200 -0.089 0.000 0.974 213 S CB -0.584 62.576 63.200 -0.067 0.000 0.786 213 S HN 0.688 nan 8.310 nan 0.000 0.492 214 c N 0.137 118.537 118.600 -0.334 0.000 2.500 214 c HA 0.150 4.719 4.570 -0.001 0.000 0.279 214 c C 1.647 175.365 174.090 -0.619 0.000 1.288 214 c CA 0.258 56.207 56.329 -0.633 0.000 1.710 214 c CB -1.098 40.705 42.510 -1.178 0.000 2.052 214 c HN 0.609 nan 8.230 nan 0.000 0.488 215 F N -1.577 118.373 119.950 0.001 0.000 2.682 215 F HA 0.277 4.803 4.527 -0.001 0.000 0.308 215 F C 1.272 177.068 175.800 -0.006 0.000 1.093 215 F CA -0.206 57.793 58.000 -0.003 0.000 1.244 215 F CB -0.618 38.380 39.000 -0.004 0.000 1.052 215 F HN 0.090 nan 8.300 nan 0.000 0.573 216 c N 0.406 119.063 118.600 0.095 0.000 2.548 216 c HA 0.172 4.741 4.570 -0.001 0.000 0.297 216 c C 2.051 176.157 174.090 0.026 0.000 1.422 216 c CA -0.148 56.217 56.329 0.060 0.000 1.785 216 c CB -1.499 41.038 42.510 0.045 0.000 2.593 216 c HN 0.465 nan 8.230 nan 0.000 0.545 217 Q N 0.882 120.695 119.800 0.022 0.000 2.291 217 Q HA -0.049 4.291 4.340 -0.001 0.000 0.205 217 Q C 1.007 177.011 176.000 0.007 0.000 0.970 217 Q CA 0.971 56.777 55.803 0.006 0.000 0.876 217 Q CB 0.085 28.825 28.738 0.002 0.000 0.935 217 Q HN 0.613 nan 8.270 nan 0.000 0.455 218 N N 0.463 119.172 118.700 0.014 0.000 2.321 218 N HA 0.153 4.892 4.740 -0.001 0.000 0.242 218 N C -0.800 174.709 175.510 -0.002 0.000 1.141 218 N CA 0.257 53.310 53.050 0.005 0.000 0.864 218 N CB 0.712 39.204 38.487 0.008 0.000 1.100 218 N HN 0.110 nan 8.380 nan 0.000 0.510 219 K N 0.012 120.412 120.400 -0.000 0.000 2.480 219 K HA 0.475 4.794 4.320 -0.001 0.000 0.258 219 K C -0.694 175.906 176.600 0.001 0.000 0.990 219 K CA -0.799 55.481 56.287 -0.012 0.000 0.857 219 K CB 2.140 34.630 32.500 -0.016 0.000 1.384 219 K HN -0.193 nan 8.250 nan 0.000 0.446 220 I N 3.195 123.764 120.570 -0.001 0.000 2.322 220 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 220 I C 0.436 176.604 176.117 0.084 0.000 1.060 220 I CA -0.040 61.292 61.300 0.054 0.000 1.309 220 I CB -0.356 37.689 38.000 0.075 0.000 1.415 220 I HN 0.481 nan 8.210 nan 0.000 0.492 221 I N 0.000 120.639 120.570 0.115 0.000 2.984 221 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 221 I CA 0.000 61.373 61.300 0.121 0.000 1.566 221 I CB 0.000 38.041 38.000 0.068 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494