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 1ac1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PLCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 Q N -1.073 118.660 119.800 -0.111 0.000 2.204 2 Q HA 0.125 4.465 4.340 0.001 0.000 0.198 2 Q C -0.700 175.059 176.000 -0.403 0.000 0.946 2 Q CA 1.414 57.047 55.803 -0.283 0.000 0.859 2 Q CB 0.125 28.631 28.738 -0.387 0.000 0.946 2 Q HN 0.597 nan 8.270 nan 0.000 0.474 3 Y N 1.201 121.409 120.300 -0.152 0.000 2.402 3 Y HA 0.290 4.841 4.550 0.001 0.000 0.332 3 Y C -0.315 175.655 175.900 0.117 0.000 0.960 3 Y CA -0.659 57.392 58.100 -0.082 0.000 1.228 3 Y CB 1.057 39.269 38.460 -0.412 0.000 1.120 3 Y HN -0.120 nan 8.280 nan 0.000 0.491 4 E N 1.647 121.955 120.200 0.180 0.000 2.179 4 E HA 0.144 4.495 4.350 0.001 0.000 0.275 4 E C -1.081 175.369 176.600 -0.250 0.000 0.945 4 E CA -1.065 55.359 56.400 0.040 0.000 0.792 4 E CB 1.240 30.930 29.700 -0.015 0.000 1.125 4 E HN 0.399 nan 8.360 nan 0.000 0.397 5 D N 1.548 121.756 120.400 -0.320 0.000 2.434 5 D HA 0.105 4.745 4.640 0.001 0.000 0.252 5 D C 0.895 176.986 176.300 -0.347 0.000 1.185 5 D CA 1.403 55.035 54.000 -0.614 0.000 0.886 5 D CB 0.696 41.387 40.800 -0.181 0.000 1.148 5 D HN 0.665 nan 8.370 nan 0.000 0.483 6 G N 2.219 110.798 108.800 -0.369 0.000 2.213 6 G HA2 -0.268 3.692 3.960 0.001 0.000 0.226 6 G HA3 -0.268 3.692 3.960 0.001 0.000 0.226 6 G C 0.995 175.827 174.900 -0.114 0.000 0.992 6 G CA 1.028 46.030 45.100 -0.164 0.000 0.632 6 G HN 0.873 nan 8.290 nan 0.000 0.511 7 K N -0.090 120.226 120.400 -0.140 0.000 2.230 7 K HA 0.420 4.740 4.320 0.001 0.000 0.219 7 K C 2.073 178.682 176.600 0.014 0.000 1.033 7 K CA 1.609 57.870 56.287 -0.043 0.000 0.937 7 K CB -0.733 31.750 32.500 -0.028 0.000 1.018 7 K HN 0.601 nan 8.250 nan 0.000 0.463 8 Q N -0.375 119.466 119.800 0.068 0.000 2.356 8 Q HA 0.172 4.513 4.340 0.001 0.000 0.205 8 Q C -0.021 176.116 176.000 0.229 0.000 0.901 8 Q CA -0.018 55.881 55.803 0.161 0.000 0.938 8 Q CB -0.007 28.866 28.738 0.226 0.000 1.081 8 Q HN 0.788 nan 8.270 nan 0.000 0.517 9 Y N -1.609 118.724 120.300 0.054 0.000 2.713 9 Y HA 0.686 5.235 4.550 -0.001 0.000 0.335 9 Y C -1.191 174.763 175.900 0.090 0.000 1.222 9 Y CA -1.073 57.058 58.100 0.051 0.000 1.061 9 Y CB 0.723 39.206 38.460 0.039 0.000 1.314 9 Y HN -0.057 nan 8.280 nan 0.000 0.453 10 T N -0.904 113.764 114.554 0.189 0.000 2.900 10 T HA 0.649 5.000 4.350 0.001 0.000 0.295 10 T C -0.942 173.941 174.700 0.306 0.000 1.044 10 T CA -0.899 61.262 62.100 0.101 0.000 0.995 10 T CB 1.644 70.557 68.868 0.074 0.000 1.072 10 T HN 0.747 nan 8.240 nan 0.000 0.473 11 T N 3.192 117.890 114.554 0.241 0.000 2.799 11 T HA 0.452 4.802 4.350 0.001 0.000 0.286 11 T C 0.388 175.158 174.700 0.116 0.000 0.973 11 T CA -0.697 61.547 62.100 0.239 0.000 1.035 11 T CB 0.345 69.359 68.868 0.244 0.000 0.932 11 T HN 0.478 nan 8.240 nan 0.000 0.469 12 L N 3.050 124.317 121.223 0.073 0.000 2.455 12 L HA 0.246 4.587 4.340 0.001 0.000 0.272 12 L C 2.071 178.957 176.870 0.026 0.000 1.174 12 L CA -0.235 54.644 54.840 0.065 0.000 0.869 12 L CB 0.087 42.182 42.059 0.060 0.000 1.130 12 L HN 0.968 nan 8.230 nan 0.000 0.474 13 E N 2.807 123.026 120.200 0.031 0.000 2.110 13 E HA -0.097 4.254 4.350 0.001 0.000 0.193 13 E C 1.137 177.739 176.600 0.003 0.000 0.988 13 E CA 1.831 58.241 56.400 0.017 0.000 0.804 13 E CB -0.311 29.399 29.700 0.018 0.000 0.745 13 E HN 0.621 nan 8.360 nan 0.000 0.458 14 K N 1.646 122.046 120.400 -0.001 0.000 2.530 14 K HA 0.574 4.895 4.320 0.001 0.000 0.230 14 K C -2.789 173.796 176.600 -0.025 0.000 1.002 14 K CA -1.595 54.685 56.287 -0.013 0.000 1.014 14 K CB 0.458 32.950 32.500 -0.012 0.000 1.286 14 K HN 0.184 nan 8.250 nan 0.000 0.480 15 P HA 0.145 nan 4.420 nan 0.000 0.268 15 P C -0.490 176.783 177.300 -0.046 0.000 1.208 15 P CA -0.404 62.662 63.100 -0.057 0.000 0.777 15 P CB 1.048 32.704 31.700 -0.073 0.000 0.875 16 V N 2.235 122.119 119.914 -0.050 0.000 2.384 16 V HA 0.546 4.666 4.120 0.001 0.000 0.287 16 V C 0.383 176.461 176.094 -0.027 0.000 1.020 16 V CA -0.730 61.547 62.300 -0.039 0.000 0.850 16 V CB 1.037 32.829 31.823 -0.051 0.000 0.987 16 V HN 0.688 nan 8.190 nan 0.000 0.436 17 A N 3.517 126.326 122.820 -0.018 0.000 2.302 17 A HA 0.686 5.006 4.320 0.001 0.000 0.285 17 A C 1.348 178.932 177.584 -0.000 0.000 1.105 17 A CA 0.366 52.397 52.037 -0.010 0.000 0.816 17 A CB 0.452 19.447 19.000 -0.009 0.000 1.067 17 A HN 2.101 nan 8.150 nan 0.000 0.489 18 G N -0.483 108.320 108.800 0.004 0.000 2.168 18 G HA2 0.130 4.091 3.960 0.001 0.000 0.263 18 G HA3 0.130 4.091 3.960 0.001 0.000 0.263 18 G C 0.577 175.489 174.900 0.021 0.000 0.977 18 G CA 0.601 45.709 45.100 0.013 0.000 0.659 18 G HN 2.103 nan 8.290 nan 0.000 0.533 19 A N 0.345 123.175 122.820 0.017 0.000 2.371 19 A HA 0.713 5.034 4.320 0.001 0.000 0.257 19 A C -0.988 176.609 177.584 0.021 0.000 1.089 19 A CA -0.723 51.328 52.037 0.024 0.000 0.794 19 A CB 0.234 19.242 19.000 0.014 0.000 1.029 19 A HN 0.223 nan 8.150 nan 0.000 0.488 20 P HA 0.072 nan 4.420 nan 0.000 0.269 20 P C 0.580 177.883 177.300 0.004 0.000 1.217 20 P CA -0.103 62.994 63.100 -0.004 0.000 0.783 20 P CB 0.427 32.097 31.700 -0.051 0.000 0.898 21 Q N -0.207 119.594 119.800 0.001 0.000 2.030 21 Q HA -0.069 4.271 4.340 0.001 0.000 0.204 21 Q C -0.019 175.994 176.000 0.021 0.000 0.986 21 Q CA 1.127 56.936 55.803 0.010 0.000 0.843 21 Q CB -0.100 28.637 28.738 -0.001 0.000 0.904 21 Q HN 0.228 nan 8.270 nan 0.000 0.420 22 V N 1.228 121.146 119.914 0.006 0.000 2.443 22 V HA 0.332 4.452 4.120 0.001 0.000 0.293 22 V C -0.854 175.232 176.094 -0.013 0.000 1.021 22 V CA -0.434 61.878 62.300 0.020 0.000 0.848 22 V CB 1.843 33.672 31.823 0.011 0.000 0.998 22 V HN 0.196 nan 8.190 nan 0.000 0.424 23 L N 4.462 125.699 121.223 0.024 0.000 2.325 23 L HA 0.655 4.995 4.340 0.001 0.000 0.281 23 L C -0.336 176.515 176.870 -0.031 0.000 1.004 23 L CA -0.223 54.561 54.840 -0.094 0.000 0.823 23 L CB 1.905 43.912 42.059 -0.086 0.000 1.236 23 L HN 0.784 nan 8.230 nan 0.000 0.415 24 E N 3.836 123.943 120.200 -0.156 0.000 2.199 24 E HA 0.475 4.825 4.350 0.001 0.000 0.269 24 E C -1.791 174.753 176.600 -0.094 0.000 0.899 24 E CA -0.590 55.809 56.400 -0.001 0.000 0.772 24 E CB 1.708 31.441 29.700 0.054 0.000 1.155 24 E HN 0.368 nan 8.360 nan 0.000 0.408 25 F N 4.204 124.324 119.950 0.284 0.000 2.508 25 F HA 0.560 5.087 4.527 0.000 0.000 0.325 25 F C -0.277 175.673 175.800 0.249 0.000 1.090 25 F CA -0.583 57.582 58.000 0.275 0.000 0.945 25 F CB 1.245 40.406 39.000 0.269 0.000 1.156 25 F HN 0.448 nan 8.300 nan 0.000 0.463 26 F N -0.238 119.728 119.950 0.027 0.000 2.831 26 F HA 0.805 5.332 4.527 0.001 0.000 0.318 26 F C -1.239 174.290 175.800 -0.453 0.000 1.174 26 F CA -1.440 56.461 58.000 -0.165 0.000 0.918 26 F CB 1.499 40.384 39.000 -0.191 0.000 1.364 26 F HN 0.345 nan 8.300 nan 0.000 0.475 27 S N 0.110 115.459 115.700 -0.586 0.000 2.546 27 S HA 0.520 4.990 4.470 0.001 0.000 0.272 27 S C -0.511 173.953 174.600 -0.227 0.000 1.140 27 S CA -0.568 57.150 58.200 -0.803 0.000 0.920 27 S CB 0.683 63.594 63.200 -0.482 0.000 1.083 27 S HN 0.600 nan 8.310 nan 0.000 0.476 28 F N 2.438 122.390 119.950 0.003 0.000 2.546 28 F HA 0.217 4.745 4.527 0.001 0.000 0.298 28 F C 1.121 176.936 175.800 0.026 0.000 1.120 28 F CA 0.597 58.508 58.000 -0.147 0.000 1.456 28 F CB -0.222 38.586 39.000 -0.320 0.000 1.088 28 F HN 0.593 nan 8.300 nan 0.000 0.572 29 F N -1.409 118.689 119.950 0.247 0.000 2.749 29 F HA 0.148 4.675 4.527 0.000 0.000 0.300 29 F C 1.356 177.251 175.800 0.159 0.000 1.103 29 F CA -0.523 57.590 58.000 0.188 0.000 1.342 29 F CB -0.234 38.827 39.000 0.102 0.000 1.098 29 F HN -0.159 nan 8.300 nan 0.000 0.586 30 C N 3.355 122.849 119.300 0.323 0.000 2.442 30 C HA 0.247 4.707 4.460 0.001 0.000 0.362 30 C C -0.896 174.225 174.990 0.219 0.000 1.242 30 C CA -1.961 57.185 59.018 0.214 0.000 1.741 30 C CB 0.300 28.117 27.740 0.128 0.000 2.378 30 C HN 0.159 nan 8.230 nan 0.000 0.549 31 P HA -0.148 nan 4.420 nan 0.000 0.214 31 P C 1.635 178.960 177.300 0.041 0.000 1.163 31 P CA 1.056 64.200 63.100 0.073 0.000 0.883 31 P CB -0.012 31.704 31.700 0.028 0.000 0.788 32 L N -0.746 120.463 121.223 -0.022 0.000 2.131 32 L HA -0.149 4.192 4.340 0.001 0.000 0.210 32 L C 2.049 178.801 176.870 -0.196 0.000 1.092 32 L CA 1.737 56.502 54.840 -0.124 0.000 0.759 32 L CB -1.174 40.743 42.059 -0.236 0.000 0.903 32 L HN 0.010 nan 8.230 nan 0.000 0.435 33 C N -1.789 117.449 119.300 -0.103 0.000 2.425 33 C HA -0.183 4.277 4.460 0.001 0.000 0.277 33 C C 2.530 177.405 174.990 -0.192 0.000 1.280 33 C CA 0.643 59.644 59.018 -0.028 0.000 1.744 33 C CB -1.225 26.676 27.740 0.268 0.000 1.989 33 C HN 0.661 nan 8.230 nan 0.000 0.491 34 Y N 1.813 121.870 120.300 -0.405 0.000 2.145 34 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 34 Y C 2.640 178.273 175.900 -0.445 0.000 1.145 34 Y CA 1.728 59.355 58.100 -0.789 0.000 1.148 34 Y CB -0.459 37.777 38.460 -0.373 0.000 0.981 34 Y HN 0.295 nan 8.280 nan 0.000 0.507 35 Q N -0.618 119.220 119.800 0.064 0.000 2.020 35 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 35 Q C 2.228 178.265 176.000 0.061 0.000 0.982 35 Q CA 1.631 57.487 55.803 0.087 0.000 0.838 35 Q CB -1.017 27.801 28.738 0.133 0.000 0.899 35 Q HN 0.470 nan 8.270 nan 0.000 0.423 36 F N 1.264 121.110 119.950 -0.174 0.000 2.120 36 F HA -0.214 4.313 4.527 0.001 0.000 0.300 36 F C 2.480 178.116 175.800 -0.274 0.000 1.095 36 F CA 1.628 59.520 58.000 -0.179 0.000 1.249 36 F CB -0.529 38.390 39.000 -0.136 0.000 0.995 36 F HN 0.182 nan 8.300 nan 0.000 0.480 37 E N -0.064 120.016 120.200 -0.200 0.000 2.042 37 E HA -0.092 4.258 4.350 0.001 0.000 0.189 37 E C 2.053 178.321 176.600 -0.553 0.000 0.974 37 E CA 1.229 57.423 56.400 -0.343 0.000 0.806 37 E CB -0.129 29.354 29.700 -0.362 0.000 0.769 37 E HN 0.143 nan 8.360 nan 0.000 0.451 38 E N -0.264 119.548 120.200 -0.647 0.000 2.170 38 E HA -0.017 4.333 4.350 0.001 0.000 0.191 38 E C 2.083 178.351 176.600 -0.554 0.000 0.981 38 E CA 0.893 56.926 56.400 -0.612 0.000 0.830 38 E CB 0.212 29.489 29.700 -0.704 0.000 0.775 38 E HN 0.220 nan 8.360 nan 0.000 0.470 39 V N 0.323 120.002 119.914 -0.391 0.000 2.627 39 V HA -0.053 4.068 4.120 0.001 0.000 0.239 39 V C 2.044 178.059 176.094 -0.131 0.000 1.077 39 V CA 0.549 62.742 62.300 -0.179 0.000 1.103 39 V CB -0.170 31.628 31.823 -0.043 0.000 0.802 39 V HN 0.089 nan 8.190 nan 0.000 0.482 40 L N -0.614 120.509 121.223 -0.166 0.000 2.209 40 L HA 0.210 4.551 4.340 0.001 0.000 0.207 40 L C 1.068 177.928 176.870 -0.016 0.000 1.094 40 L CA 1.025 55.822 54.840 -0.072 0.000 0.790 40 L CB -1.095 40.879 42.059 -0.141 0.000 0.932 40 L HN 0.479 nan 8.230 nan 0.000 0.447 41 H N -1.514 117.490 119.070 -0.110 0.000 2.770 41 H HA -0.169 4.387 4.556 0.000 0.000 0.309 41 H C 1.542 176.791 175.328 -0.131 0.000 1.206 41 H CA 0.423 56.411 56.048 -0.101 0.000 1.147 41 H CB -1.259 28.461 29.762 -0.071 0.000 1.422 41 H HN 0.165 nan 8.280 nan 0.000 0.420 42 I N 0.285 120.763 120.570 -0.153 0.000 2.087 42 I HA -0.282 3.889 4.170 0.001 0.000 0.240 42 I C 2.362 178.420 176.117 -0.097 0.000 1.054 42 I CA 1.794 62.944 61.300 -0.250 0.000 1.311 42 I CB -1.048 36.639 38.000 -0.521 0.000 1.024 42 I HN 0.249 nan 8.210 nan 0.000 0.402 43 S N 0.629 116.301 115.700 -0.046 0.000 2.365 43 S HA -0.215 4.255 4.470 0.001 0.000 0.225 43 S C 1.631 176.238 174.600 0.013 0.000 1.039 43 S CA 1.603 59.803 58.200 -0.001 0.000 1.033 43 S CB -0.379 62.819 63.200 -0.003 0.000 0.887 43 S HN 0.466 nan 8.310 nan 0.000 0.447 44 D N 1.282 121.696 120.400 0.023 0.000 2.097 44 D HA -0.069 4.572 4.640 0.001 0.000 0.195 44 D C 1.783 178.086 176.300 0.006 0.000 0.989 44 D CA 0.861 54.873 54.000 0.021 0.000 0.827 44 D CB -0.464 40.355 40.800 0.031 0.000 0.966 44 D HN 0.369 nan 8.370 nan 0.000 0.456 45 N N 0.625 119.326 118.700 0.001 0.000 2.188 45 N HA -0.096 4.645 4.740 0.001 0.000 0.184 45 N C 2.071 177.581 175.510 0.001 0.000 1.018 45 N CA 0.483 53.529 53.050 -0.008 0.000 0.858 45 N CB 0.122 38.597 38.487 -0.020 0.000 0.989 45 N HN 0.055 nan 8.380 nan 0.000 0.426 46 V N 1.932 121.855 119.914 0.015 0.000 2.358 46 V HA -0.187 3.934 4.120 0.001 0.000 0.246 46 V C 2.204 178.307 176.094 0.016 0.000 1.047 46 V CA 1.469 63.789 62.300 0.034 0.000 1.035 46 V CB -0.335 31.534 31.823 0.076 0.000 0.658 46 V HN 0.252 nan 8.190 nan 0.000 0.452 47 K N 0.353 120.761 120.400 0.013 0.000 2.103 47 K HA -0.168 4.152 4.320 0.001 0.000 0.207 47 K C 1.918 178.519 176.600 0.001 0.000 1.048 47 K CA 1.333 57.624 56.287 0.007 0.000 0.930 47 K CB -0.208 32.298 32.500 0.010 0.000 0.716 47 K HN 0.463 nan 8.250 nan 0.000 0.444 48 K N 0.638 121.037 120.400 -0.002 0.000 2.555 48 K HA -0.037 4.283 4.320 0.001 0.000 0.193 48 K C 1.202 177.798 176.600 -0.007 0.000 1.032 48 K CA 0.633 56.917 56.287 -0.006 0.000 1.004 48 K CB 0.198 32.693 32.500 -0.009 0.000 0.804 48 K HN 0.092 nan 8.250 nan 0.000 0.496 49 K N 0.365 120.761 120.400 -0.006 0.000 2.402 49 K HA 0.211 4.531 4.320 0.001 0.000 0.203 49 K C 0.203 176.795 176.600 -0.014 0.000 1.077 49 K CA -0.123 56.159 56.287 -0.009 0.000 1.051 49 K CB 0.631 33.126 32.500 -0.008 0.000 0.907 49 K HN 0.037 nan 8.250 nan 0.000 0.554 50 L N 2.880 124.095 121.223 -0.013 0.000 2.426 50 L HA 0.153 4.493 4.340 0.001 0.000 0.271 50 L C -1.970 174.890 176.870 -0.017 0.000 1.169 50 L CA -1.763 53.066 54.840 -0.018 0.000 0.836 50 L CB -0.029 42.021 42.059 -0.014 0.000 1.112 50 L HN -0.134 nan 8.230 nan 0.000 0.465 51 P HA 0.088 nan 4.420 nan 0.000 0.272 51 P C -0.396 176.895 177.300 -0.014 0.000 1.248 51 P CA -0.281 62.808 63.100 -0.019 0.000 0.799 51 P CB 0.326 32.011 31.700 -0.024 0.000 0.997 52 E N 0.017 120.210 120.200 -0.012 0.000 2.376 52 E HA 0.386 4.736 4.350 0.001 0.000 0.266 52 E C 1.305 177.900 176.600 -0.009 0.000 1.009 52 E CA 0.160 56.555 56.400 -0.009 0.000 0.902 52 E CB -0.818 28.878 29.700 -0.008 0.000 0.972 52 E HN 0.841 nan 8.360 nan 0.000 0.439 53 G N 0.994 109.790 108.800 -0.007 0.000 2.383 53 G HA2 -0.292 3.668 3.960 0.001 0.000 0.229 53 G HA3 -0.292 3.668 3.960 0.001 0.000 0.229 53 G C 0.876 175.772 174.900 -0.007 0.000 1.089 53 G CA 0.066 45.162 45.100 -0.006 0.000 0.640 53 G HN 1.580 nan 8.290 nan 0.000 0.510 54 V N 2.650 122.558 119.914 -0.010 0.000 2.555 54 V HA 0.396 4.516 4.120 0.001 0.000 0.299 54 V C 1.114 177.202 176.094 -0.009 0.000 1.012 54 V CA 1.457 63.751 62.300 -0.011 0.000 1.180 54 V CB -0.224 31.589 31.823 -0.016 0.000 0.887 54 V HN 1.001 nan 8.190 nan 0.000 0.476 55 K N 5.763 126.158 120.400 -0.008 0.000 2.143 55 K HA 0.745 5.065 4.320 0.001 0.000 0.272 55 K C -0.395 176.195 176.600 -0.016 0.000 1.001 55 K CA -0.671 55.610 56.287 -0.009 0.000 0.915 55 K CB 1.347 33.843 32.500 -0.007 0.000 1.047 55 K HN 0.816 nan 8.250 nan 0.000 0.458 56 M N 2.099 121.689 119.600 -0.016 0.000 2.243 56 M HA 0.418 4.898 4.480 0.001 0.000 0.324 56 M C -1.089 175.181 176.300 -0.050 0.000 1.031 56 M CA -0.337 54.947 55.300 -0.026 0.000 0.949 56 M CB 1.920 34.517 32.600 -0.006 0.000 1.615 56 M HN 0.656 nan 8.290 nan 0.000 0.430 57 T N 4.477 118.961 114.554 -0.117 0.000 2.807 57 T HA 0.420 4.770 4.350 0.001 0.000 0.279 57 T C -1.084 173.449 174.700 -0.279 0.000 0.993 57 T CA -0.710 61.253 62.100 -0.229 0.000 0.970 57 T CB 1.450 70.068 68.868 -0.416 0.000 0.950 57 T HN 0.622 nan 8.240 nan 0.000 0.441 58 K N 2.925 123.255 120.400 -0.116 0.000 2.413 58 K HA 0.516 4.837 4.320 0.001 0.000 0.257 58 K C -1.647 175.205 176.600 0.421 0.000 0.946 58 K CA -0.652 55.678 56.287 0.071 0.000 0.823 58 K CB 0.859 33.483 32.500 0.208 0.000 1.109 58 K HN 0.430 nan 8.250 nan 0.000 0.427 59 Y N 1.597 122.046 120.300 0.248 0.000 2.468 59 Y HA 0.292 4.843 4.550 0.001 0.000 0.342 59 Y C 0.254 176.247 175.900 0.155 0.000 1.021 59 Y CA -1.219 57.070 58.100 0.315 0.000 1.079 59 Y CB 1.229 39.769 38.460 0.133 0.000 1.226 59 Y HN 0.554 nan 8.280 nan 0.000 0.460 60 H N 1.950 121.037 119.070 0.028 0.000 2.482 60 H HA 0.631 5.187 4.556 0.001 0.000 0.344 60 H C -0.869 174.345 175.328 -0.190 0.000 1.151 60 H CA -0.477 55.228 56.048 -0.572 0.000 1.300 60 H CB 1.798 31.186 29.762 -0.623 0.000 1.494 60 H HN 0.561 nan 8.280 nan 0.000 0.542 61 V N 1.761 121.236 119.914 -0.731 0.000 2.994 61 V HA 0.312 4.433 4.120 0.001 0.000 0.318 61 V C 0.271 176.073 176.094 -0.486 0.000 1.085 61 V CA -0.953 61.029 62.300 -0.529 0.000 0.998 61 V CB 1.906 33.214 31.823 -0.858 0.000 1.063 61 V HN 0.727 nan 8.190 nan 0.000 0.447 62 N N 1.006 119.523 118.700 -0.305 0.000 2.388 62 N HA 0.105 4.845 4.740 0.001 0.000 0.176 62 N C 1.128 176.559 175.510 -0.132 0.000 1.062 62 N CA 1.075 54.049 53.050 -0.127 0.000 0.895 62 N CB -0.220 38.268 38.487 0.001 0.000 1.018 62 N HN 0.929 nan 8.380 nan 0.000 0.456 63 F N -0.345 119.560 119.950 -0.074 0.000 2.805 63 F HA 0.333 4.861 4.527 0.000 0.000 0.301 63 F C 0.310 176.055 175.800 -0.093 0.000 1.196 63 F CA -0.065 57.889 58.000 -0.077 0.000 1.439 63 F CB -0.599 38.356 39.000 -0.075 0.000 1.117 63 F HN -0.207 nan 8.300 nan 0.000 0.581 64 M N 0.168 119.666 119.600 -0.170 0.000 2.457 64 M HA 0.529 5.009 4.480 0.001 0.000 0.300 64 M C 0.748 176.820 176.300 -0.380 0.000 1.141 64 M CA -0.277 54.918 55.300 -0.175 0.000 0.901 64 M CB 2.330 34.854 32.600 -0.126 0.000 1.687 64 M HN 0.153 nan 8.290 nan 0.000 0.449 65 G N 1.299 109.713 108.800 -0.643 0.000 2.143 65 G HA2 -0.108 3.852 3.960 0.001 0.000 0.249 65 G HA3 -0.108 3.852 3.960 0.001 0.000 0.249 65 G C 0.612 175.228 174.900 -0.473 0.000 0.981 65 G CA 0.407 44.818 45.100 -1.149 0.000 0.665 65 G HN 1.469 nan 8.290 nan 0.000 0.528 66 G N 0.353 109.007 108.800 -0.244 0.000 2.690 66 G HA2 -0.448 3.512 3.960 0.001 0.000 0.334 66 G HA3 -0.448 3.512 3.960 0.001 0.000 0.334 66 G C 0.981 175.851 174.900 -0.049 0.000 1.250 66 G CA 1.587 46.622 45.100 -0.108 0.000 0.994 66 G HN 1.163 nan 8.290 nan 0.000 0.549 67 D N 0.001 120.391 120.400 -0.016 0.000 2.092 67 D HA 0.014 4.654 4.640 0.001 0.000 0.193 67 D C 2.709 179.055 176.300 0.077 0.000 0.994 67 D CA 1.558 55.577 54.000 0.032 0.000 0.828 67 D CB -0.308 40.516 40.800 0.039 0.000 0.963 67 D HN 0.320 nan 8.370 nan 0.000 0.450 68 L N -0.198 121.085 121.223 0.100 0.000 2.131 68 L HA -0.073 4.268 4.340 0.001 0.000 0.210 68 L C 2.365 179.408 176.870 0.288 0.000 1.092 68 L CA 1.273 56.247 54.840 0.222 0.000 0.759 68 L CB -0.660 41.621 42.059 0.370 0.000 0.903 68 L HN 0.197 nan 8.230 nan 0.000 0.435 69 G N -0.407 108.493 108.800 0.167 0.000 2.446 69 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 69 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 69 G C 1.712 176.738 174.900 0.210 0.000 1.168 69 G CA 0.517 45.742 45.100 0.209 0.000 0.771 69 G HN 0.252 nan 8.290 nan 0.000 0.551 70 K N 0.106 120.581 120.400 0.124 0.000 2.057 70 K HA -0.071 4.250 4.320 0.001 0.000 0.206 70 K C 2.137 178.812 176.600 0.126 0.000 1.050 70 K CA 1.165 57.512 56.287 0.100 0.000 0.935 70 K CB -0.152 32.383 32.500 0.057 0.000 0.715 70 K HN 0.178 nan 8.250 nan 0.000 0.439 71 D N 1.103 121.613 120.400 0.184 0.000 2.149 71 D HA -0.146 4.495 4.640 0.001 0.000 0.198 71 D C 1.963 178.434 176.300 0.285 0.000 0.990 71 D CA 0.968 55.145 54.000 0.294 0.000 0.839 71 D CB -0.055 40.925 40.800 0.300 0.000 0.948 71 D HN 0.149 nan 8.370 nan 0.000 0.460 72 L N 0.486 121.828 121.223 0.198 0.000 2.141 72 L HA -0.117 4.224 4.340 0.001 0.000 0.209 72 L C 2.503 179.314 176.870 -0.097 0.000 1.094 72 L CA 0.926 55.802 54.840 0.060 0.000 0.763 72 L CB -0.397 41.681 42.059 0.031 0.000 0.908 72 L HN -0.018 nan 8.230 nan 0.000 0.437 73 T N -1.242 113.319 114.554 0.011 0.000 2.821 73 T HA -0.258 4.093 4.350 0.001 0.000 0.267 73 T C 1.836 176.599 174.700 0.105 0.000 1.046 73 T CA 1.306 63.481 62.100 0.126 0.000 1.139 73 T CB -0.060 68.926 68.868 0.197 0.000 0.871 73 T HN 0.337 nan 8.240 nan 0.000 0.454 74 Q N 0.387 120.198 119.800 0.018 0.000 2.123 74 Q HA 0.015 4.355 4.340 0.001 0.000 0.199 74 Q C 2.456 178.440 176.000 -0.026 0.000 0.966 74 Q CA 1.201 56.904 55.803 -0.167 0.000 0.845 74 Q CB -0.239 28.179 28.738 -0.533 0.000 0.907 74 Q HN 0.526 nan 8.270 nan 0.000 0.439 75 A N 0.584 123.556 122.820 0.253 0.000 1.933 75 A HA -0.198 4.123 4.320 0.001 0.000 0.218 75 A C 1.820 179.657 177.584 0.421 0.000 1.175 75 A CA 1.088 53.355 52.037 0.383 0.000 0.628 75 A CB -1.271 18.003 19.000 0.455 0.000 0.814 75 A HN 0.808 nan 8.150 nan 0.000 0.444 76 W N 0.598 122.013 121.300 0.192 0.000 2.388 76 W HA -0.130 4.530 4.660 0.001 0.000 0.294 76 W C 2.255 178.888 176.519 0.191 0.000 1.212 76 W CA 1.355 58.852 57.345 0.253 0.000 1.271 76 W CB -0.057 29.530 29.460 0.212 0.000 1.126 76 W HN 0.439 nan 8.180 nan 0.000 0.535 77 A N 0.242 123.126 122.820 0.107 0.000 1.902 77 A HA -0.185 4.135 4.320 0.001 0.000 0.217 77 A C 1.995 179.520 177.584 -0.099 0.000 1.181 77 A CA 2.069 54.076 52.037 -0.051 0.000 0.623 77 A CB -1.110 17.841 19.000 -0.081 0.000 0.818 77 A HN 0.130 nan 8.150 nan 0.000 0.443 78 V N -0.222 119.654 119.914 -0.064 0.000 2.358 78 V HA -0.226 3.894 4.120 0.001 0.000 0.246 78 V C 3.039 179.147 176.094 0.023 0.000 1.047 78 V CA 1.840 64.091 62.300 -0.082 0.000 1.035 78 V CB -1.181 30.519 31.823 -0.205 0.000 0.658 78 V HN 0.615 nan 8.190 nan 0.000 0.452 79 A N -0.652 122.234 122.820 0.110 0.000 1.933 79 A HA -0.225 4.096 4.320 0.001 0.000 0.218 79 A C 2.250 179.725 177.584 -0.182 0.000 1.175 79 A CA 2.155 54.233 52.037 0.070 0.000 0.628 79 A CB -0.435 18.550 19.000 -0.024 0.000 0.814 79 A HN 0.492 nan 8.150 nan 0.000 0.444 80 M N -0.835 118.568 119.600 -0.328 0.000 2.156 80 M HA -0.093 4.387 4.480 0.001 0.000 0.264 80 M C 2.593 178.822 176.300 -0.117 0.000 1.067 80 M CA 1.322 56.462 55.300 -0.268 0.000 1.131 80 M CB -0.419 32.023 32.600 -0.264 0.000 1.368 80 M HN 0.479 nan 8.290 nan 0.000 0.416 81 A N 0.514 123.280 122.820 -0.089 0.000 1.902 81 A HA -0.118 4.203 4.320 0.001 0.000 0.217 81 A C 1.980 179.547 177.584 -0.027 0.000 1.181 81 A CA 1.409 53.415 52.037 -0.052 0.000 0.623 81 A CB -0.873 18.091 19.000 -0.059 0.000 0.818 81 A HN 0.490 nan 8.150 nan 0.000 0.443 82 L N -1.260 119.957 121.223 -0.011 0.000 2.492 82 L HA 0.181 4.521 4.340 0.001 0.000 0.223 82 L C 1.575 178.454 176.870 0.016 0.000 1.132 82 L CA 0.444 55.297 54.840 0.021 0.000 0.850 82 L CB -0.415 41.688 42.059 0.073 0.000 0.966 82 L HN 0.584 nan 8.230 nan 0.000 0.454 83 G N 1.048 109.840 108.800 -0.014 0.000 2.221 83 G HA2 -0.251 3.710 3.960 0.001 0.000 0.265 83 G HA3 -0.251 3.710 3.960 0.001 0.000 0.265 83 G C 0.521 175.416 174.900 -0.008 0.000 1.041 83 G CA 0.384 45.472 45.100 -0.021 0.000 0.807 83 G HN 0.355 nan 8.290 nan 0.000 0.502 84 V N -3.364 116.549 119.914 -0.002 0.000 3.043 84 V HA 0.513 4.634 4.120 0.001 0.000 0.357 84 V C 1.543 177.627 176.094 -0.017 0.000 1.372 84 V CA 0.778 63.083 62.300 0.008 0.000 1.214 84 V CB 0.316 32.169 31.823 0.049 0.000 1.224 84 V HN 0.253 nan 8.190 nan 0.000 0.507 85 E N 0.905 121.075 120.200 -0.050 0.000 2.097 85 E HA -0.195 4.156 4.350 0.001 0.000 0.196 85 E C 1.504 178.177 176.600 0.122 0.000 1.000 85 E CA 1.976 58.373 56.400 -0.005 0.000 0.804 85 E CB -0.188 29.480 29.700 -0.054 0.000 0.740 85 E HN 0.597 nan 8.360 nan 0.000 0.454 86 D N -0.085 120.360 120.400 0.074 0.000 2.378 86 D HA -0.070 4.571 4.640 0.001 0.000 0.222 86 D C 1.077 177.404 176.300 0.045 0.000 0.980 86 D CA 0.787 54.831 54.000 0.073 0.000 0.907 86 D CB 0.122 40.952 40.800 0.049 0.000 0.899 86 D HN 0.189 nan 8.370 nan 0.000 0.527 87 K N -0.363 120.045 120.400 0.015 0.000 2.370 87 K HA 0.048 4.368 4.320 0.001 0.000 0.194 87 K C 1.725 178.280 176.600 -0.075 0.000 1.070 87 K CA 0.132 56.404 56.287 -0.024 0.000 0.998 87 K CB 1.225 33.702 32.500 -0.038 0.000 0.911 87 K HN 0.025 nan 8.250 nan 0.000 0.533 88 V N -3.023 116.837 119.914 -0.090 0.000 3.605 88 V HA 0.110 4.230 4.120 0.001 0.000 0.284 88 V C 1.512 177.594 176.094 -0.020 0.000 1.386 88 V CA 0.227 62.409 62.300 -0.197 0.000 1.053 88 V CB 0.305 31.760 31.823 -0.612 0.000 0.857 88 V HN -0.037 nan 8.190 nan 0.000 0.436 89 T N 1.762 116.422 114.554 0.177 0.000 2.652 89 T HA -0.152 4.199 4.350 0.001 0.000 0.267 89 T C 1.951 176.812 174.700 0.268 0.000 1.039 89 T CA 2.269 64.564 62.100 0.325 0.000 1.153 89 T CB -0.278 68.791 68.868 0.335 0.000 0.863 89 T HN 0.368 nan 8.240 nan 0.000 0.428 90 V N 2.890 122.904 119.914 0.165 0.000 2.237 90 V HA -0.116 4.004 4.120 0.001 0.000 0.245 90 V C -0.299 175.847 176.094 0.085 0.000 1.046 90 V CA 1.807 64.182 62.300 0.125 0.000 1.007 90 V CB -1.669 30.188 31.823 0.058 0.000 0.638 90 V HN 0.404 nan 8.190 nan 0.000 0.445 91 P HA -0.144 nan 4.420 nan 0.000 0.219 91 P C 1.853 179.104 177.300 -0.081 0.000 1.146 91 P CA 1.489 64.571 63.100 -0.030 0.000 0.808 91 P CB 0.018 31.674 31.700 -0.073 0.000 0.779 92 L N -2.354 118.758 121.223 -0.184 0.000 2.044 92 L HA -0.084 4.256 4.340 0.001 0.000 0.205 92 L C 2.679 179.374 176.870 -0.291 0.000 1.075 92 L CA 1.132 55.698 54.840 -0.458 0.000 0.747 92 L CB -0.864 40.553 42.059 -1.071 0.000 0.903 92 L HN -0.159 nan 8.230 nan 0.000 0.435 93 F N 0.873 120.820 119.950 -0.005 0.000 2.102 93 F HA -0.222 4.306 4.527 0.001 0.000 0.298 93 F C 2.597 178.546 175.800 0.248 0.000 1.105 93 F CA 1.499 59.640 58.000 0.235 0.000 1.239 93 F CB -0.369 38.688 39.000 0.096 0.000 0.991 93 F HN 0.102 nan 8.300 nan 0.000 0.474 94 E N -0.691 119.728 120.200 0.366 0.000 2.072 94 E HA -0.127 4.223 4.350 0.001 0.000 0.191 94 E C 2.575 179.260 176.600 0.141 0.000 0.985 94 E CA 0.908 57.483 56.400 0.293 0.000 0.801 94 E CB -0.698 29.113 29.700 0.185 0.000 0.750 94 E HN 0.462 nan 8.360 nan 0.000 0.452 95 G N 1.084 109.915 108.800 0.051 0.000 2.440 95 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 95 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 95 G C 1.722 176.604 174.900 -0.029 0.000 1.154 95 G CA 0.862 45.954 45.100 -0.014 0.000 0.767 95 G HN 0.124 nan 8.290 nan 0.000 0.552 96 V N -0.094 119.790 119.914 -0.050 0.000 2.446 96 V HA -0.076 4.045 4.120 0.001 0.000 0.244 96 V C 2.651 178.726 176.094 -0.033 0.000 1.039 96 V CA 1.891 64.116 62.300 -0.125 0.000 1.045 96 V CB -0.173 31.448 31.823 -0.337 0.000 0.681 96 V HN 0.402 nan 8.190 nan 0.000 0.459 97 Q N -0.850 118.993 119.800 0.072 0.000 2.392 97 Q HA 0.057 4.398 4.340 0.001 0.000 0.219 97 Q C 2.014 177.988 176.000 -0.044 0.000 0.895 97 Q CA 0.362 56.176 55.803 0.019 0.000 0.929 97 Q CB 0.505 29.242 28.738 -0.002 0.000 1.077 97 Q HN 0.519 nan 8.270 nan 0.000 0.532 98 K N 0.644 121.058 120.400 0.024 0.000 2.161 98 K HA -0.022 4.299 4.320 0.001 0.000 0.205 98 K C 1.986 178.593 176.600 0.011 0.000 1.035 98 K CA 1.538 57.828 56.287 0.005 0.000 0.970 98 K CB 0.309 32.857 32.500 0.080 0.000 0.866 98 K HN 0.134 nan 8.250 nan 0.000 0.461 99 T N -1.475 113.095 114.554 0.027 0.000 3.065 99 T HA 0.069 4.420 4.350 0.001 0.000 0.252 99 T C 0.320 175.025 174.700 0.009 0.000 1.099 99 T CA -0.029 62.080 62.100 0.015 0.000 1.063 99 T CB 0.097 68.974 68.868 0.016 0.000 0.948 99 T HN 0.324 nan 8.240 nan 0.000 0.506 100 Q N 1.013 120.819 119.800 0.009 0.000 2.457 100 Q HA -0.193 4.147 4.340 0.001 0.000 0.283 100 Q C 0.754 176.757 176.000 0.006 0.000 1.234 100 Q CA 1.001 56.809 55.803 0.009 0.000 0.877 100 Q CB -2.338 26.411 28.738 0.018 0.000 1.250 100 Q HN 0.898 nan 8.270 nan 0.000 0.481 101 T N -3.179 111.373 114.554 -0.004 0.000 3.065 101 T HA 0.253 4.603 4.350 0.001 0.000 0.252 101 T C 0.794 175.485 174.700 -0.016 0.000 1.099 101 T CA -0.046 62.049 62.100 -0.009 0.000 1.063 101 T CB 0.300 69.160 68.868 -0.013 0.000 0.948 101 T HN 0.299 nan 8.240 nan 0.000 0.506 102 I N 2.309 122.864 120.570 -0.025 0.000 2.291 102 I HA 0.382 4.553 4.170 0.001 0.000 0.292 102 I C 1.011 177.131 176.117 0.006 0.000 1.064 102 I CA -0.531 60.750 61.300 -0.031 0.000 1.269 102 I CB 0.926 38.881 38.000 -0.076 0.000 1.418 102 I HN 0.081 nan 8.210 nan 0.000 0.485 103 R N 3.156 123.668 120.500 0.020 0.000 2.521 103 R HA 0.193 4.533 4.340 0.001 0.000 0.289 103 R C 0.011 176.344 176.300 0.056 0.000 0.936 103 R CA -0.008 56.124 56.100 0.053 0.000 1.089 103 R CB 0.843 31.166 30.300 0.039 0.000 1.348 103 R HN 0.695 nan 8.270 nan 0.000 0.536 104 S N -1.746 113.971 115.700 0.029 0.000 2.656 104 S HA 0.529 4.999 4.470 0.001 0.000 0.273 104 S C 0.574 175.170 174.600 -0.006 0.000 1.168 104 S CA -0.392 57.822 58.200 0.023 0.000 0.817 104 S CB 1.530 64.732 63.200 0.004 0.000 1.146 104 S HN -0.028 nan 8.310 nan 0.000 0.475 105 A N 1.165 123.975 122.820 -0.018 0.000 1.978 105 A HA 0.001 4.321 4.320 0.001 0.000 0.220 105 A C 2.278 179.747 177.584 -0.192 0.000 1.170 105 A CA 2.276 54.254 52.037 -0.099 0.000 0.636 105 A CB -1.375 17.555 19.000 -0.115 0.000 0.810 105 A HN 1.074 nan 8.150 nan 0.000 0.448 106 S N -0.339 115.274 115.700 -0.144 0.000 2.382 106 S HA -0.169 4.302 4.470 0.001 0.000 0.228 106 S C 1.607 176.120 174.600 -0.145 0.000 1.027 106 S CA 1.575 59.680 58.200 -0.158 0.000 0.991 106 S CB -0.464 62.674 63.200 -0.104 0.000 0.823 106 S HN 0.603 nan 8.310 nan 0.000 0.469 107 D N 1.151 121.493 120.400 -0.097 0.000 2.178 107 D HA -0.010 4.630 4.640 0.001 0.000 0.202 107 D C 1.884 178.133 176.300 -0.086 0.000 0.974 107 D CA 0.920 54.873 54.000 -0.079 0.000 0.841 107 D CB -0.301 40.470 40.800 -0.048 0.000 0.953 107 D HN 0.470 nan 8.370 nan 0.000 0.478 108 I N 0.676 121.194 120.570 -0.086 0.000 2.226 108 I HA -0.226 3.944 4.170 0.001 0.000 0.245 108 I C 2.659 178.740 176.117 -0.059 0.000 1.100 108 I CA 0.776 62.058 61.300 -0.030 0.000 1.374 108 I CB -0.208 37.795 38.000 0.006 0.000 1.057 108 I HN -0.092 nan 8.210 nan 0.000 0.413 109 R N 1.146 121.458 120.500 -0.312 0.000 2.091 109 R HA -0.209 4.131 4.340 0.001 0.000 0.238 109 R C 1.858 177.935 176.300 -0.371 0.000 1.136 109 R CA 2.006 57.705 56.100 -0.668 0.000 0.959 109 R CB -0.181 29.725 30.300 -0.656 0.000 0.856 109 R HN 0.306 nan 8.270 nan 0.000 0.437 110 D N -0.125 120.150 120.400 -0.207 0.000 2.149 110 D HA -0.144 4.496 4.640 0.001 0.000 0.198 110 D C 1.925 178.175 176.300 -0.082 0.000 0.990 110 D CA 1.223 55.144 54.000 -0.130 0.000 0.839 110 D CB -0.173 40.569 40.800 -0.096 0.000 0.948 110 D HN 0.118 nan 8.370 nan 0.000 0.460 111 V N 0.648 120.531 119.914 -0.051 0.000 2.295 111 V HA -0.248 3.873 4.120 0.001 0.000 0.246 111 V C 2.196 178.246 176.094 -0.073 0.000 1.049 111 V CA 1.368 63.629 62.300 -0.064 0.000 1.024 111 V CB -0.602 31.166 31.823 -0.093 0.000 0.648 111 V HN 0.058 nan 8.190 nan 0.000 0.447 112 F N -0.297 119.546 119.950 -0.177 0.000 2.134 112 F HA -0.118 4.409 4.527 0.001 0.000 0.299 112 F C 2.192 177.926 175.800 -0.110 0.000 1.097 112 F CA 1.555 59.483 58.000 -0.119 0.000 1.264 112 F CB -0.560 38.348 39.000 -0.153 0.000 1.001 112 F HN 0.063 nan 8.300 nan 0.000 0.479 113 I N -0.293 120.286 120.570 0.015 0.000 2.315 113 I HA -0.294 3.877 4.170 0.001 0.000 0.248 113 I C 2.459 178.567 176.117 -0.015 0.000 1.117 113 I CA 1.162 62.452 61.300 -0.017 0.000 1.404 113 I CB -0.492 37.465 38.000 -0.072 0.000 1.071 113 I HN 0.195 nan 8.210 nan 0.000 0.419 114 N N 1.778 120.458 118.700 -0.033 0.000 2.142 114 N HA -0.124 4.617 4.740 0.001 0.000 0.186 114 N C 1.744 177.236 175.510 -0.031 0.000 1.023 114 N CA 1.611 54.641 53.050 -0.034 0.000 0.852 114 N CB 0.039 38.500 38.487 -0.043 0.000 0.998 114 N HN 0.303 nan 8.380 nan 0.000 0.424 115 A N -0.571 122.221 122.820 -0.046 0.000 2.248 115 A HA 0.262 4.583 4.320 0.001 0.000 0.210 115 A C 1.479 179.054 177.584 -0.015 0.000 1.174 115 A CA 1.248 53.254 52.037 -0.051 0.000 0.750 115 A CB -0.627 18.303 19.000 -0.116 0.000 0.780 115 A HN 0.549 nan 8.150 nan 0.000 0.478 116 G N -1.884 106.919 108.800 0.005 0.000 2.201 116 G HA2 -0.169 3.791 3.960 0.001 0.000 0.212 116 G HA3 -0.169 3.791 3.960 0.001 0.000 0.212 116 G C -0.017 174.912 174.900 0.049 0.000 0.994 116 G CA -0.020 45.093 45.100 0.021 0.000 0.644 116 G HN 0.333 nan 8.290 nan 0.000 0.508 117 I N 2.269 122.890 120.570 0.086 0.000 2.471 117 I HA 0.310 4.481 4.170 0.001 0.000 0.286 117 I C 0.853 177.035 176.117 0.109 0.000 1.079 117 I CA -0.578 60.804 61.300 0.137 0.000 1.398 117 I CB 0.909 39.075 38.000 0.276 0.000 1.403 117 I HN -0.109 nan 8.210 nan 0.000 0.530 118 K N 4.702 125.157 120.400 0.093 0.000 2.436 118 K HA 0.074 4.394 4.320 0.001 0.000 0.275 118 K C 1.295 177.947 176.600 0.087 0.000 0.999 118 K CA 0.442 56.771 56.287 0.069 0.000 0.980 118 K CB 0.643 33.178 32.500 0.057 0.000 0.919 118 K HN 0.855 nan 8.250 nan 0.000 0.484 119 G N 3.188 112.018 108.800 0.051 0.000 2.491 119 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 119 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 119 G C 1.163 176.115 174.900 0.086 0.000 1.180 119 G CA 0.959 46.087 45.100 0.047 0.000 0.774 119 G HN 0.781 nan 8.290 nan 0.000 0.562 120 E N 0.862 121.100 120.200 0.063 0.000 2.153 120 E HA -0.154 4.196 4.350 0.001 0.000 0.194 120 E C 2.058 178.701 176.600 0.072 0.000 0.988 120 E CA 1.443 57.879 56.400 0.060 0.000 0.811 120 E CB -0.496 29.229 29.700 0.041 0.000 0.746 120 E HN 0.651 nan 8.360 nan 0.000 0.466 121 E N -0.131 120.119 120.200 0.084 0.000 2.072 121 E HA -0.186 4.164 4.350 0.001 0.000 0.191 121 E C 1.977 178.632 176.600 0.092 0.000 0.985 121 E CA 0.812 57.260 56.400 0.080 0.000 0.801 121 E CB -0.204 29.548 29.700 0.087 0.000 0.750 121 E HN 0.366 nan 8.360 nan 0.000 0.452 122 Y N 1.700 122.004 120.300 0.007 0.000 2.163 122 Y HA -0.202 4.348 4.550 0.001 0.000 0.288 122 Y C 1.814 177.712 175.900 -0.004 0.000 1.136 122 Y CA 1.982 60.065 58.100 -0.028 0.000 1.147 122 Y CB -0.058 38.353 38.460 -0.082 0.000 0.987 122 Y HN 0.042 nan 8.280 nan 0.000 0.509 123 D N 0.299 120.786 120.400 0.144 0.000 2.144 123 D HA -0.192 4.448 4.640 0.001 0.000 0.199 123 D C 2.256 178.588 176.300 0.052 0.000 0.984 123 D CA 1.409 55.464 54.000 0.091 0.000 0.834 123 D CB -0.601 40.255 40.800 0.092 0.000 0.955 123 D HN 0.504 nan 8.370 nan 0.000 0.465 124 A N 1.283 124.120 122.820 0.029 0.000 1.858 124 A HA -0.072 4.248 4.320 0.001 0.000 0.216 124 A C 2.369 179.940 177.584 -0.021 0.000 1.190 124 A CA 2.466 54.513 52.037 0.016 0.000 0.617 124 A CB -0.890 18.121 19.000 0.019 0.000 0.827 124 A HN 0.240 nan 8.150 nan 0.000 0.443 125 A N -1.362 121.419 122.820 -0.065 0.000 1.883 125 A HA -0.221 4.100 4.320 0.001 0.000 0.217 125 A C 2.130 179.616 177.584 -0.163 0.000 1.186 125 A CA 1.484 53.451 52.037 -0.117 0.000 0.624 125 A CB -1.061 17.849 19.000 -0.149 0.000 0.822 125 A HN 0.866 nan 8.150 nan 0.000 0.444 126 W N 1.039 122.082 121.300 -0.427 0.000 2.325 126 W HA -0.168 4.492 4.660 0.001 0.000 0.299 126 W C 0.911 177.275 176.519 -0.258 0.000 1.215 126 W CA 1.925 59.018 57.345 -0.419 0.000 1.244 126 W CB -0.204 28.968 29.460 -0.480 0.000 1.140 126 W HN 0.403 nan 8.180 nan 0.000 0.523 127 N N 0.668 119.320 118.700 -0.080 0.000 2.280 127 N HA -0.060 4.681 4.740 0.001 0.000 0.192 127 N C 0.597 175.982 175.510 -0.209 0.000 1.109 127 N CA 0.676 53.636 53.050 -0.151 0.000 0.855 127 N CB 0.230 38.718 38.487 0.001 0.000 0.974 127 N HN -0.041 nan 8.380 nan 0.000 0.482 128 S N -0.332 115.266 115.700 -0.170 0.000 2.579 128 S HA 0.175 4.646 4.470 0.001 0.000 0.275 128 S C 0.925 175.408 174.600 -0.195 0.000 1.345 128 S CA -0.404 57.739 58.200 -0.096 0.000 1.031 128 S CB 0.421 63.592 63.200 -0.048 0.000 0.892 128 S HN 0.023 nan 8.310 nan 0.000 0.529 129 F N 1.105 121.005 119.950 -0.082 0.000 2.615 129 F HA 0.097 4.625 4.527 0.001 0.000 0.297 129 F C 2.240 177.993 175.800 -0.078 0.000 1.124 129 F CA 0.249 58.202 58.000 -0.079 0.000 1.451 129 F CB -0.333 38.632 39.000 -0.057 0.000 1.103 129 F HN 0.431 nan 8.300 nan 0.000 0.569 130 V N -0.995 118.957 119.914 0.064 0.000 2.358 130 V HA -0.240 3.881 4.120 0.001 0.000 0.246 130 V C 2.241 178.305 176.094 -0.051 0.000 1.047 130 V CA 1.440 63.747 62.300 0.012 0.000 1.035 130 V CB -0.563 31.262 31.823 0.002 0.000 0.658 130 V HN 0.130 nan 8.190 nan 0.000 0.452 131 V N -0.427 119.420 119.914 -0.111 0.000 2.427 131 V HA -0.236 3.884 4.120 0.001 0.000 0.248 131 V C 2.434 178.408 176.094 -0.199 0.000 1.051 131 V CA 1.842 64.038 62.300 -0.174 0.000 1.048 131 V CB -0.608 31.063 31.823 -0.254 0.000 0.666 131 V HN 0.527 nan 8.190 nan 0.000 0.456 132 K N 0.698 120.960 120.400 -0.231 0.000 2.103 132 K HA -0.173 4.148 4.320 0.001 0.000 0.207 132 K C 2.349 178.878 176.600 -0.118 0.000 1.048 132 K CA 1.824 57.974 56.287 -0.228 0.000 0.930 132 K CB -0.316 31.993 32.500 -0.319 0.000 0.716 132 K HN 0.655 nan 8.250 nan 0.000 0.444 133 S N 0.711 116.376 115.700 -0.058 0.000 2.428 133 S HA -0.070 4.400 4.470 0.001 0.000 0.230 133 S C 1.903 176.470 174.600 -0.055 0.000 1.014 133 S CA 0.527 58.709 58.200 -0.030 0.000 0.957 133 S CB -0.172 63.033 63.200 0.007 0.000 0.784 133 S HN 0.038 nan 8.310 nan 0.000 0.499 134 L N 1.737 122.916 121.223 -0.073 0.000 2.056 134 L HA 0.092 4.433 4.340 0.001 0.000 0.207 134 L C 2.657 179.453 176.870 -0.123 0.000 1.078 134 L CA 0.980 55.770 54.840 -0.084 0.000 0.749 134 L CB -1.042 40.972 42.059 -0.076 0.000 0.901 134 L HN 0.222 nan 8.230 nan 0.000 0.433 135 V N -0.446 119.396 119.914 -0.120 0.000 2.343 135 V HA -0.288 3.833 4.120 0.001 0.000 0.247 135 V C 2.694 178.725 176.094 -0.104 0.000 1.051 135 V CA 1.570 63.802 62.300 -0.113 0.000 1.036 135 V CB -1.101 30.640 31.823 -0.138 0.000 0.654 135 V HN 0.505 nan 8.190 nan 0.000 0.451 136 A N -1.129 121.637 122.820 -0.090 0.000 1.933 136 A HA -0.281 4.039 4.320 0.001 0.000 0.218 136 A C 2.182 179.725 177.584 -0.069 0.000 1.175 136 A CA 1.892 53.891 52.037 -0.063 0.000 0.628 136 A CB -0.465 18.510 19.000 -0.041 0.000 0.814 136 A HN 0.614 nan 8.150 nan 0.000 0.444 137 Q N -0.730 119.011 119.800 -0.098 0.000 2.084 137 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 137 Q C 2.366 178.222 176.000 -0.241 0.000 0.978 137 Q CA 1.721 57.457 55.803 -0.111 0.000 0.844 137 Q CB -0.184 28.497 28.738 -0.095 0.000 0.898 137 Q HN 0.778 nan 8.270 nan 0.000 0.426 138 Q N 0.376 119.920 119.800 -0.428 0.000 2.050 138 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 138 Q C 1.921 177.886 176.000 -0.059 0.000 0.980 138 Q CA 1.314 56.810 55.803 -0.512 0.000 0.840 138 Q CB -0.044 28.494 28.738 -0.334 0.000 0.898 138 Q HN 0.436 nan 8.270 nan 0.000 0.424 139 E N 0.902 121.078 120.200 -0.040 0.000 2.051 139 E HA -0.195 4.155 4.350 0.001 0.000 0.192 139 E C 1.991 178.611 176.600 0.034 0.000 0.991 139 E CA 0.847 57.256 56.400 0.014 0.000 0.799 139 E CB -0.077 29.620 29.700 -0.006 0.000 0.748 139 E HN 0.199 nan 8.360 nan 0.000 0.449 140 K N 0.909 121.322 120.400 0.022 0.000 2.057 140 K HA -0.159 4.161 4.320 0.001 0.000 0.207 140 K C 2.200 178.850 176.600 0.084 0.000 1.049 140 K CA 1.187 57.497 56.287 0.038 0.000 0.931 140 K CB -0.125 32.392 32.500 0.029 0.000 0.714 140 K HN 0.073 nan 8.250 nan 0.000 0.440 141 A N 1.109 124.030 122.820 0.168 0.000 1.908 141 A HA -0.150 4.171 4.320 0.001 0.000 0.218 141 A C 2.330 180.092 177.584 0.296 0.000 1.181 141 A CA 2.041 54.268 52.037 0.318 0.000 0.627 141 A CB -0.831 18.525 19.000 0.592 0.000 0.818 141 A HN 0.507 nan 8.150 nan 0.000 0.445 142 A N -0.305 122.638 122.820 0.204 0.000 1.933 142 A HA 0.181 4.502 4.320 0.001 0.000 0.218 142 A C 2.493 180.012 177.584 -0.108 0.000 1.175 142 A CA 2.034 53.974 52.037 -0.162 0.000 0.628 142 A CB -0.954 17.965 19.000 -0.135 0.000 0.814 142 A HN 1.059 nan 8.150 nan 0.000 0.444 143 A N 0.055 122.859 122.820 -0.027 0.000 1.902 143 A HA -0.170 4.150 4.320 0.001 0.000 0.217 143 A C 1.733 179.289 177.584 -0.045 0.000 1.181 143 A CA 1.810 53.826 52.037 -0.035 0.000 0.623 143 A CB -0.600 18.393 19.000 -0.012 0.000 0.818 143 A HN 0.433 nan 8.150 nan 0.000 0.443 144 D N -0.394 119.989 120.400 -0.029 0.000 2.182 144 D HA -0.123 4.517 4.640 0.001 0.000 0.201 144 D C 1.765 178.010 176.300 -0.093 0.000 0.986 144 D CA 1.909 55.884 54.000 -0.042 0.000 0.847 144 D CB -0.158 40.632 40.800 -0.017 0.000 0.942 144 D HN 0.511 nan 8.370 nan 0.000 0.467 145 V N -2.976 116.845 119.914 -0.155 0.000 3.483 145 V HA 0.201 4.322 4.120 0.001 0.000 0.301 145 V C 0.183 176.202 176.094 -0.126 0.000 1.389 145 V CA -0.307 61.861 62.300 -0.219 0.000 1.101 145 V CB -0.439 31.032 31.823 -0.585 0.000 0.971 145 V HN 0.040 nan 8.190 nan 0.000 0.434 146 Q N 0.091 119.827 119.800 -0.106 0.000 2.451 146 Q HA -0.217 4.124 4.340 0.001 0.000 0.305 146 Q C -0.068 175.871 176.000 -0.101 0.000 1.345 146 Q CA 0.677 56.426 55.803 -0.089 0.000 0.854 146 Q CB -1.407 27.297 28.738 -0.057 0.000 1.162 146 Q HN 0.691 nan 8.270 nan 0.000 0.440 147 L N -0.276 120.861 121.223 -0.143 0.000 2.462 147 L HA 0.251 4.591 4.340 0.001 0.000 0.272 147 L C 1.204 177.907 176.870 -0.278 0.000 1.166 147 L CA 1.937 56.695 54.840 -0.137 0.000 0.880 147 L CB 0.584 42.496 42.059 -0.245 0.000 1.142 147 L HN 0.324 nan 8.230 nan 0.000 0.473 148 R N 3.424 123.754 120.500 -0.284 0.000 2.566 148 R HA 0.632 4.973 4.340 0.001 0.000 0.388 148 R C 0.272 176.322 176.300 -0.418 0.000 0.989 148 R CA 0.271 56.053 56.100 -0.529 0.000 1.164 148 R CB 0.026 30.143 30.300 -0.306 0.000 1.459 148 R HN 0.906 nan 8.270 nan 0.000 0.553 149 G N -0.201 108.538 108.800 -0.102 0.000 2.732 149 G HA2 0.574 4.535 3.960 0.001 0.000 0.296 149 G HA3 0.574 4.535 3.960 0.001 0.000 0.296 149 G C -1.120 173.928 174.900 0.247 0.000 1.448 149 G CA 0.252 45.425 45.100 0.121 0.000 0.911 149 G HN 1.067 nan 8.290 nan 0.000 0.528 150 V N -0.922 119.133 119.914 0.235 0.000 2.962 150 V HA 0.930 5.050 4.120 0.001 0.000 0.313 150 V C -2.361 173.756 176.094 0.039 0.000 1.099 150 V CA -2.281 60.109 62.300 0.151 0.000 0.971 150 V CB 2.014 33.893 31.823 0.093 0.000 1.028 150 V HN 0.752 nan 8.190 nan 0.000 0.430 151 P HA 0.669 nan 4.420 nan 0.000 0.274 151 P C -0.635 176.733 177.300 0.112 0.000 1.237 151 P CA -0.057 63.048 63.100 0.010 0.000 0.793 151 P CB 1.614 33.166 31.700 -0.248 0.000 0.977 152 A N 1.930 124.889 122.820 0.233 0.000 2.572 152 A HA 0.747 5.067 4.320 0.001 0.000 0.295 152 A C -1.205 176.507 177.584 0.215 0.000 1.072 152 A CA -0.705 51.448 52.037 0.193 0.000 0.691 152 A CB 1.821 20.974 19.000 0.255 0.000 1.291 152 A HN 0.617 nan 8.150 nan 0.000 0.404 153 M N 1.712 121.294 119.600 -0.030 0.000 2.271 153 M HA 0.705 5.186 4.480 0.001 0.000 0.285 153 M C -2.288 173.870 176.300 -0.236 0.000 1.059 153 M CA -0.288 55.033 55.300 0.034 0.000 0.940 153 M CB 1.245 33.952 32.600 0.179 0.000 1.636 153 M HN 0.620 nan 8.290 nan 0.000 0.460 154 F N 3.501 123.551 119.950 0.166 0.000 2.508 154 F HA 0.725 5.253 4.527 0.001 0.000 0.325 154 F C -0.473 175.381 175.800 0.090 0.000 1.090 154 F CA -0.841 57.245 58.000 0.144 0.000 0.945 154 F CB 2.024 41.125 39.000 0.168 0.000 1.156 154 F HN 0.168 nan 8.300 nan 0.000 0.463 155 V N 2.896 122.968 119.914 0.264 0.000 2.448 155 V HA 0.296 4.416 4.120 0.001 0.000 0.295 155 V C -0.251 175.956 176.094 0.187 0.000 1.025 155 V CA -1.219 61.184 62.300 0.172 0.000 0.859 155 V CB 1.414 33.294 31.823 0.096 0.000 0.988 155 V HN 0.849 nan 8.190 nan 0.000 0.431 156 N N 3.525 122.290 118.700 0.109 0.000 2.721 156 N HA -0.211 4.529 4.740 0.001 0.000 0.249 156 N C 1.246 176.773 175.510 0.028 0.000 1.072 156 N CA 1.345 54.434 53.050 0.065 0.000 0.710 156 N CB -1.071 37.463 38.487 0.079 0.000 0.993 156 N HN 1.542 nan 8.380 nan 0.000 0.547 157 G N -0.610 108.224 108.800 0.057 0.000 2.269 157 G HA2 -0.390 3.571 3.960 0.001 0.000 0.277 157 G HA3 -0.390 3.571 3.960 0.001 0.000 0.277 157 G C 0.781 175.660 174.900 -0.036 0.000 1.008 157 G CA 1.440 46.550 45.100 0.018 0.000 0.774 157 G HN 0.647 nan 8.290 nan 0.000 0.511 158 K N -1.936 118.408 120.400 -0.094 0.000 2.548 158 K HA 0.290 4.610 4.320 0.001 0.000 0.209 158 K C -0.175 176.173 176.600 -0.420 0.000 1.420 158 K CA -0.060 56.013 56.287 -0.357 0.000 0.985 158 K CB 0.741 32.832 32.500 -0.682 0.000 1.249 158 K HN 0.330 nan 8.250 nan 0.000 0.557 159 Y N 0.921 121.316 120.300 0.159 0.000 2.485 159 Y HA 0.424 4.975 4.550 0.002 0.000 0.345 159 Y C -0.564 175.440 175.900 0.172 0.000 0.998 159 Y CA -0.960 57.242 58.100 0.170 0.000 1.059 159 Y CB 1.791 40.273 38.460 0.036 0.000 1.234 159 Y HN -0.133 nan 8.280 nan 0.000 0.461 160 Q N 2.732 122.697 119.800 0.274 0.000 2.321 160 Q HA 0.412 4.752 4.340 0.001 0.000 0.270 160 Q C -1.498 174.518 176.000 0.026 0.000 1.032 160 Q CA -0.833 54.947 55.803 -0.038 0.000 0.784 160 Q CB 1.289 29.939 28.738 -0.146 0.000 1.264 160 Q HN 0.635 nan 8.270 nan 0.000 0.448 161 L N 3.216 124.401 121.223 -0.064 0.000 2.483 161 L HA 0.143 4.483 4.340 0.001 0.000 0.276 161 L C 0.155 177.052 176.870 0.046 0.000 1.213 161 L CA 0.585 55.400 54.840 -0.041 0.000 0.843 161 L CB 0.243 42.167 42.059 -0.226 0.000 1.107 161 L HN 0.728 nan 8.230 nan 0.000 0.487 162 N N 4.489 123.241 118.700 0.086 0.000 2.746 162 N HA 0.267 5.008 4.740 0.001 0.000 0.250 162 N C -1.794 173.831 175.510 0.191 0.000 1.146 162 N CA -1.696 51.431 53.050 0.128 0.000 0.828 162 N CB 1.371 39.912 38.487 0.091 0.000 1.158 162 N HN 0.226 nan 8.380 nan 0.000 0.519 163 P HA -0.094 nan 4.420 nan 0.000 0.230 163 P C 1.067 178.603 177.300 0.392 0.000 1.158 163 P CA 0.994 64.384 63.100 0.483 0.000 0.769 163 P CB 0.254 32.398 31.700 0.740 0.000 0.807 164 Q N 0.580 120.527 119.800 0.246 0.000 2.297 164 Q HA 0.056 4.397 4.340 0.001 0.000 0.204 164 Q C 2.053 178.142 176.000 0.148 0.000 0.962 164 Q CA 1.518 57.422 55.803 0.169 0.000 0.879 164 Q CB -1.567 27.239 28.738 0.113 0.000 0.947 164 Q HN 0.397 nan 8.270 nan 0.000 0.462 165 G N 0.141 109.031 108.800 0.151 0.000 3.639 165 G HA2 0.499 4.460 3.960 0.001 0.000 0.279 165 G HA3 0.499 4.460 3.960 0.001 0.000 0.279 165 G C -0.031 174.951 174.900 0.137 0.000 1.312 165 G CA -0.250 44.918 45.100 0.114 0.000 1.355 165 G HN 0.410 nan 8.290 nan 0.000 0.595 166 M N -0.238 119.483 119.600 0.201 0.000 2.520 166 M HA 0.260 4.740 4.480 0.001 0.000 0.283 166 M C -1.627 174.826 176.300 0.255 0.000 1.237 166 M CA -0.973 54.473 55.300 0.242 0.000 0.885 166 M CB 2.625 35.429 32.600 0.340 0.000 1.727 166 M HN -0.036 nan 8.290 nan 0.000 0.468 167 D N 1.068 121.594 120.400 0.210 0.000 2.389 167 D HA 0.211 4.851 4.640 0.001 0.000 0.247 167 D C 0.471 176.879 176.300 0.180 0.000 1.128 167 D CA 0.430 54.519 54.000 0.150 0.000 0.884 167 D CB 1.111 41.970 40.800 0.100 0.000 1.194 167 D HN 0.702 nan 8.370 nan 0.000 0.441 168 T N -0.800 113.780 114.554 0.044 0.000 3.182 168 T HA 0.094 4.444 4.350 0.001 0.000 0.277 168 T C 1.439 176.114 174.700 -0.043 0.000 1.013 168 T CA 0.221 62.274 62.100 -0.078 0.000 0.900 168 T CB -0.276 68.460 68.868 -0.221 0.000 1.098 168 T HN 0.242 nan 8.240 nan 0.000 0.543 169 S N 1.428 117.132 115.700 0.006 0.000 2.368 169 S HA 0.001 4.472 4.470 0.001 0.000 0.224 169 S C 0.943 175.548 174.600 0.009 0.000 1.029 169 S CA 0.254 58.456 58.200 0.004 0.000 0.988 169 S CB -0.471 62.737 63.200 0.014 0.000 0.838 169 S HN 0.551 nan 8.310 nan 0.000 0.462 170 N N 0.177 118.896 118.700 0.032 0.000 2.407 170 N HA 0.365 5.105 4.740 0.001 0.000 0.277 170 N C 0.457 176.007 175.510 0.068 0.000 0.995 170 N CA -0.370 52.703 53.050 0.039 0.000 0.903 170 N CB 1.467 39.978 38.487 0.041 0.000 1.218 170 N HN 0.240 nan 8.380 nan 0.000 0.487 171 M N 1.275 120.906 119.600 0.053 0.000 2.175 171 M HA -0.105 4.375 4.480 0.001 0.000 0.264 171 M C 0.629 177.005 176.300 0.126 0.000 1.063 171 M CA 1.232 56.583 55.300 0.084 0.000 1.119 171 M CB -0.065 32.559 32.600 0.039 0.000 1.377 171 M HN 0.460 nan 8.290 nan 0.000 0.415 172 D N 0.375 120.821 120.400 0.077 0.000 2.117 172 D HA -0.117 4.523 4.640 0.001 0.000 0.197 172 D C 2.147 178.484 176.300 0.061 0.000 0.987 172 D CA 1.272 55.307 54.000 0.057 0.000 0.829 172 D CB -0.315 40.504 40.800 0.033 0.000 0.961 172 D HN 0.177 nan 8.370 nan 0.000 0.460 173 V N 1.066 121.024 119.914 0.075 0.000 2.427 173 V HA -0.218 3.902 4.120 0.001 0.000 0.248 173 V C 2.163 178.313 176.094 0.094 0.000 1.051 173 V CA 1.150 63.490 62.300 0.068 0.000 1.048 173 V CB -0.585 31.278 31.823 0.066 0.000 0.666 173 V HN 0.073 nan 8.190 nan 0.000 0.456 174 F N 0.902 120.853 119.950 0.002 0.000 2.069 174 F HA -0.195 4.332 4.527 0.001 0.000 0.298 174 F C 2.252 178.057 175.800 0.008 0.000 1.113 174 F CA 1.967 59.972 58.000 0.009 0.000 1.214 174 F CB -0.513 38.478 39.000 -0.015 0.000 0.978 174 F HN -0.040 nan 8.300 nan 0.000 0.474 175 V N 0.752 120.626 119.914 -0.066 0.000 2.287 175 V HA -0.329 3.791 4.120 0.001 0.000 0.248 175 V C 2.486 178.501 176.094 -0.133 0.000 1.053 175 V CA 2.179 64.368 62.300 -0.184 0.000 1.027 175 V CB -0.787 31.005 31.823 -0.051 0.000 0.646 175 V HN 0.410 nan 8.190 nan 0.000 0.447 176 Q N -0.573 119.190 119.800 -0.063 0.000 2.167 176 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 176 Q C 2.195 178.173 176.000 -0.036 0.000 0.970 176 Q CA 1.491 57.273 55.803 -0.034 0.000 0.855 176 Q CB -0.329 28.402 28.738 -0.012 0.000 0.911 176 Q HN 0.725 nan 8.270 nan 0.000 0.438 177 Q N -0.495 119.267 119.800 -0.063 0.000 2.119 177 Q HA -0.179 4.161 4.340 0.001 0.000 0.201 177 Q C 1.813 177.772 176.000 -0.069 0.000 0.972 177 Q CA 1.017 56.791 55.803 -0.049 0.000 0.847 177 Q CB -0.041 28.667 28.738 -0.051 0.000 0.903 177 Q HN 0.351 nan 8.270 nan 0.000 0.433 178 Y N 0.206 120.308 120.300 -0.329 0.000 2.114 178 Y HA -0.230 4.320 4.550 0.001 0.000 0.284 178 Y C 2.131 177.925 175.900 -0.176 0.000 1.143 178 Y CA 1.748 59.654 58.100 -0.324 0.000 1.135 178 Y CB -0.439 37.686 38.460 -0.558 0.000 0.980 178 Y HN 0.210 nan 8.280 nan 0.000 0.499 179 A N 0.114 122.973 122.820 0.065 0.000 1.883 179 A HA -0.230 4.090 4.320 0.001 0.000 0.217 179 A C 1.916 179.483 177.584 -0.029 0.000 1.186 179 A CA 2.152 54.206 52.037 0.029 0.000 0.624 179 A CB -0.953 18.057 19.000 0.017 0.000 0.822 179 A HN 0.538 nan 8.150 nan 0.000 0.444 180 D N -0.583 119.806 120.400 -0.017 0.000 2.149 180 D HA -0.092 4.549 4.640 0.001 0.000 0.198 180 D C 2.013 178.282 176.300 -0.052 0.000 0.990 180 D CA 1.812 55.812 54.000 -0.000 0.000 0.839 180 D CB -0.666 40.170 40.800 0.058 0.000 0.948 180 D HN 0.440 nan 8.370 nan 0.000 0.460 181 T N 0.265 114.768 114.554 -0.085 0.000 2.821 181 T HA -0.075 4.275 4.350 0.001 0.000 0.267 181 T C 2.247 176.797 174.700 -0.250 0.000 1.046 181 T CA 0.647 62.623 62.100 -0.207 0.000 1.139 181 T CB -0.251 68.532 68.868 -0.142 0.000 0.871 181 T HN -0.009 nan 8.240 nan 0.000 0.454 182 V N 1.581 121.361 119.914 -0.223 0.000 2.343 182 V HA -0.167 3.953 4.120 0.001 0.000 0.247 182 V C 2.499 178.494 176.094 -0.164 0.000 1.051 182 V CA 1.636 63.820 62.300 -0.193 0.000 1.036 182 V CB -0.548 31.201 31.823 -0.125 0.000 0.654 182 V HN 0.437 nan 8.190 nan 0.000 0.451 183 K N -0.446 119.882 120.400 -0.120 0.000 2.002 183 K HA -0.263 4.058 4.320 0.001 0.000 0.209 183 K C 2.314 178.831 176.600 -0.139 0.000 1.048 183 K CA 2.126 58.354 56.287 -0.098 0.000 0.930 183 K CB -0.460 32.009 32.500 -0.052 0.000 0.714 183 K HN 0.503 nan 8.250 nan 0.000 0.438 184 Y N 1.641 121.744 120.300 -0.328 0.000 2.081 184 Y HA -0.248 4.302 4.550 0.001 0.000 0.280 184 Y C 1.689 177.316 175.900 -0.454 0.000 1.163 184 Y CA 1.842 59.680 58.100 -0.437 0.000 1.135 184 Y CB -0.417 37.554 38.460 -0.814 0.000 0.970 184 Y HN 0.043 nan 8.280 nan 0.000 0.498 185 L N 0.162 120.962 121.223 -0.706 0.000 2.083 185 L HA -0.201 4.139 4.340 0.001 0.000 0.209 185 L C 2.740 179.309 176.870 -0.503 0.000 1.083 185 L CA 1.574 55.901 54.840 -0.854 0.000 0.752 185 L CB -0.940 40.704 42.059 -0.691 0.000 0.899 185 L HN 0.437 nan 8.230 nan 0.000 0.433 186 S N 0.070 115.589 115.700 -0.302 0.000 2.423 186 S HA -0.190 4.281 4.470 0.001 0.000 0.231 186 S C 1.482 175.984 174.600 -0.163 0.000 1.014 186 S CA 1.107 59.207 58.200 -0.167 0.000 0.965 186 S CB -0.370 62.766 63.200 -0.108 0.000 0.785 186 S HN 0.701 nan 8.310 nan 0.000 0.495 187 E N 0.483 120.550 120.200 -0.222 0.000 2.476 187 E HA 0.300 4.651 4.350 0.001 0.000 0.196 187 E C 0.549 177.015 176.600 -0.223 0.000 1.029 187 E CA -0.407 55.889 56.400 -0.173 0.000 0.896 187 E CB 0.162 29.786 29.700 -0.127 0.000 1.012 187 E HN 0.491 nan 8.360 nan 0.000 0.475 188 K N 0.000 120.189 120.400 -0.351 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.056 56.287 -0.384 0.000 0.838 188 K CB 0.000 32.022 32.500 -0.797 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543