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 1ydk_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKAFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.664 176.600 0.107 0.000 0.988 4 K CA 0.000 56.340 56.287 0.089 0.000 0.838 4 K CB 0.000 32.535 32.500 0.059 0.000 1.064 5 P HA 0.073 nan 4.420 nan 0.000 0.268 5 P C -1.379 175.998 177.300 0.128 0.000 1.204 5 P CA -0.295 62.883 63.100 0.131 0.000 0.768 5 P CB 0.570 32.348 31.700 0.129 0.000 0.842 6 K N 3.422 123.878 120.400 0.094 0.000 2.339 6 K HA 0.375 4.713 4.320 0.030 0.000 0.264 6 K C -0.869 175.746 176.600 0.026 0.000 0.986 6 K CA -0.412 55.900 56.287 0.043 0.000 0.866 6 K CB 0.301 32.819 32.500 0.031 0.000 1.103 6 K HN 0.383 nan 8.250 nan 0.000 0.441 7 L N 5.142 126.347 121.223 -0.029 0.000 2.265 7 L HA 0.328 4.686 4.340 0.030 0.000 0.288 7 L C -0.527 176.289 176.870 -0.089 0.000 1.058 7 L CA -0.869 53.972 54.840 0.002 0.000 0.809 7 L CB 0.723 42.788 42.059 0.010 0.000 1.179 7 L HN 0.642 nan 8.230 nan 0.000 0.429 8 H N 3.198 122.326 119.070 0.097 0.000 2.597 8 H HA 0.560 5.133 4.556 0.028 0.000 0.303 8 H C -1.049 174.405 175.328 0.210 0.000 1.057 8 H CA -0.029 56.078 56.048 0.099 0.000 1.261 8 H CB 0.737 30.549 29.762 0.083 0.000 1.397 8 H HN 0.440 nan 8.280 nan 0.000 0.461 9 Y N 1.676 122.016 120.300 0.067 0.000 2.779 9 Y HA 0.238 4.806 4.550 0.030 0.000 0.340 9 Y C -1.329 174.582 175.900 0.018 0.000 1.252 9 Y CA -1.806 56.313 58.100 0.033 0.000 1.072 9 Y CB 0.755 39.329 38.460 0.191 0.000 1.343 9 Y HN 0.403 nan 8.280 nan 0.000 0.450 10 F N 1.665 121.451 119.950 -0.273 0.000 2.490 10 F HA 0.131 4.677 4.527 0.031 0.000 0.336 10 F C 1.149 176.994 175.800 0.074 0.000 1.178 10 F CA 0.008 57.926 58.000 -0.138 0.000 1.301 10 F CB 0.266 39.058 39.000 -0.346 0.000 1.175 10 F HN 0.386 nan 8.300 nan 0.000 0.593 11 N N 1.770 120.446 118.700 -0.040 0.000 2.971 11 N HA 0.387 5.144 4.740 0.030 0.000 0.294 11 N C -1.075 174.352 175.510 -0.139 0.000 1.210 11 N CA 0.181 52.899 53.050 -0.554 0.000 1.157 11 N CB -0.616 37.266 38.487 -1.009 0.000 1.450 11 N HN 0.707 nan 8.380 nan 0.000 0.527 12 A N 1.929 124.818 122.820 0.115 0.000 2.586 12 A HA 0.423 4.761 4.320 0.030 0.000 0.291 12 A C 0.723 178.490 177.584 0.305 0.000 1.062 12 A CA -0.698 51.437 52.037 0.164 0.000 0.666 12 A CB 0.960 20.039 19.000 0.132 0.000 1.281 12 A HN 0.398 nan 8.150 nan 0.000 0.421 13 R N 0.459 121.087 120.500 0.214 0.000 2.092 13 R HA 0.139 4.497 4.340 0.030 0.000 0.226 13 R C 1.886 178.325 176.300 0.232 0.000 1.140 13 R CA 1.948 58.172 56.100 0.205 0.000 0.910 13 R CB -0.668 29.690 30.300 0.097 0.000 0.822 13 R HN 1.669 nan 8.270 nan 0.000 0.433 14 G N 0.778 109.721 108.800 0.238 0.000 2.684 14 G HA2 -0.402 3.576 3.960 0.030 0.000 0.332 14 G HA3 -0.402 3.576 3.960 0.030 0.000 0.332 14 G C 0.516 175.472 174.900 0.093 0.000 1.306 14 G CA 1.002 46.271 45.100 0.282 0.000 1.002 14 G HN 0.442 nan 8.290 nan 0.000 0.545 15 R N -0.575 119.921 120.500 -0.007 0.000 2.334 15 R HA 0.307 4.665 4.340 0.030 0.000 0.216 15 R C 2.130 178.238 176.300 -0.320 0.000 0.905 15 R CA 0.685 56.717 56.100 -0.115 0.000 1.064 15 R CB 0.117 30.436 30.300 0.033 0.000 1.046 15 R HN 0.411 nan 8.270 nan 0.000 0.508 16 M N 0.106 119.361 119.600 -0.576 0.000 2.514 16 M HA 0.087 4.585 4.480 0.030 0.000 0.258 16 M C 1.670 177.922 176.300 -0.080 0.000 1.159 16 M CA 1.166 56.223 55.300 -0.406 0.000 1.116 16 M CB 0.487 32.727 32.600 -0.600 0.000 1.333 16 M HN -0.181 nan 8.290 nan 0.000 0.487 17 E N 0.070 120.294 120.200 0.041 0.000 2.085 17 E HA -0.176 4.192 4.350 0.030 0.000 0.194 17 E C 1.831 178.627 176.600 0.327 0.000 0.994 17 E CA 2.099 58.658 56.400 0.264 0.000 0.801 17 E CB -0.215 29.695 29.700 0.349 0.000 0.743 17 E HN 0.633 nan 8.360 nan 0.000 0.453 18 S N -1.443 114.358 115.700 0.167 0.000 2.399 18 S HA -0.154 4.334 4.470 0.030 0.000 0.231 18 S C 2.094 176.772 174.600 0.130 0.000 1.022 18 S CA 1.507 59.781 58.200 0.124 0.000 0.983 18 S CB -0.721 62.453 63.200 -0.043 0.000 0.803 18 S HN 0.234 nan 8.310 nan 0.000 0.480 19 T N 2.280 116.855 114.554 0.035 0.000 2.777 19 T HA 0.030 4.398 4.350 0.030 0.000 0.266 19 T C 1.996 176.596 174.700 -0.167 0.000 1.040 19 T CA 1.181 63.248 62.100 -0.056 0.000 1.141 19 T CB -0.216 68.590 68.868 -0.103 0.000 0.868 19 T HN 0.468 nan 8.240 nan 0.000 0.444 20 R N -0.175 120.258 120.500 -0.111 0.000 2.083 20 R HA -0.117 4.241 4.340 0.030 0.000 0.237 20 R C 2.295 178.401 176.300 -0.323 0.000 1.137 20 R CA 1.664 57.665 56.100 -0.165 0.000 0.951 20 R CB -0.449 30.016 30.300 0.275 0.000 0.851 20 R HN 0.403 nan 8.270 nan 0.000 0.434 21 W N 0.930 122.024 121.300 -0.342 0.000 2.317 21 W HA -0.211 4.467 4.660 0.030 0.000 0.318 21 W C 2.173 178.434 176.519 -0.431 0.000 1.227 21 W CA 1.003 58.024 57.345 -0.539 0.000 1.269 21 W CB -0.691 28.706 29.460 -0.104 0.000 1.155 21 W HN 0.086 nan 8.180 nan 0.000 0.484 22 L N -0.136 121.086 121.223 -0.002 0.000 2.017 22 L HA -0.154 4.204 4.340 0.030 0.000 0.208 22 L C 2.195 178.962 176.870 -0.170 0.000 1.073 22 L CA 1.835 56.635 54.840 -0.066 0.000 0.745 22 L CB -1.139 40.916 42.059 -0.008 0.000 0.894 22 L HN -0.012 nan 8.230 nan 0.000 0.432 23 L N -0.889 120.199 121.223 -0.226 0.000 2.017 23 L HA -0.215 4.143 4.340 0.030 0.000 0.208 23 L C 2.652 179.422 176.870 -0.166 0.000 1.073 23 L CA 1.306 56.004 54.840 -0.235 0.000 0.745 23 L CB -0.883 40.982 42.059 -0.323 0.000 0.894 23 L HN 0.384 nan 8.230 nan 0.000 0.432 24 A N -0.056 122.650 122.820 -0.191 0.000 1.877 24 A HA -0.203 4.135 4.320 0.030 0.000 0.216 24 A C 2.531 179.979 177.584 -0.227 0.000 1.186 24 A CA 1.803 53.702 52.037 -0.230 0.000 0.620 24 A CB -0.868 17.741 19.000 -0.652 0.000 0.822 24 A HN 0.411 nan 8.150 nan 0.000 0.443 25 A N -0.191 122.475 122.820 -0.257 0.000 1.948 25 A HA 0.094 4.432 4.320 0.030 0.000 0.220 25 A C 2.339 179.853 177.584 -0.117 0.000 1.177 25 A CA 2.156 54.113 52.037 -0.133 0.000 0.636 25 A CB -0.926 18.034 19.000 -0.067 0.000 0.815 25 A HN 1.207 nan 8.150 nan 0.000 0.449 26 A N -1.693 121.025 122.820 -0.171 0.000 2.235 26 A HA 0.390 4.728 4.320 0.030 0.000 0.208 26 A C 1.791 179.248 177.584 -0.213 0.000 1.172 26 A CA 1.216 53.126 52.037 -0.210 0.000 0.786 26 A CB -1.144 17.628 19.000 -0.379 0.000 0.804 26 A HN 1.992 nan 8.150 nan 0.000 0.479 27 G N -1.259 107.447 108.800 -0.157 0.000 2.176 27 G HA2 -0.182 3.796 3.960 0.030 0.000 0.252 27 G HA3 -0.182 3.796 3.960 0.030 0.000 0.252 27 G C 0.014 174.840 174.900 -0.123 0.000 1.024 27 G CA 0.241 45.275 45.100 -0.109 0.000 0.755 27 G HN 0.858 nan 8.290 nan 0.000 0.507 28 V N 0.720 120.534 119.914 -0.167 0.000 2.350 28 V HA 0.414 4.552 4.120 0.030 0.000 0.276 28 V C 0.620 176.739 176.094 0.043 0.000 1.028 28 V CA -1.136 61.088 62.300 -0.127 0.000 0.860 28 V CB 1.725 33.358 31.823 -0.316 0.000 0.990 28 V HN 0.330 nan 8.190 nan 0.000 0.453 29 E N 4.584 124.790 120.200 0.010 0.000 2.360 29 E HA 0.341 4.709 4.350 0.030 0.000 0.269 29 E C -0.786 175.856 176.600 0.069 0.000 1.022 29 E CA 0.116 56.491 56.400 -0.042 0.000 0.887 29 E CB 0.982 30.647 29.700 -0.059 0.000 0.990 29 E HN 0.539 nan 8.360 nan 0.000 0.426 30 F N 0.230 120.160 119.950 -0.033 0.000 2.626 30 F HA 0.576 5.115 4.527 0.022 0.000 0.311 30 F C -0.205 175.572 175.800 -0.038 0.000 1.088 30 F CA -1.105 56.879 58.000 -0.027 0.000 0.949 30 F CB 1.014 39.999 39.000 -0.024 0.000 1.322 30 F HN 0.151 nan 8.300 nan 0.000 0.461 31 E N 0.596 120.889 120.200 0.155 0.000 2.222 31 E HA 0.467 4.835 4.350 0.030 0.000 0.267 31 E C -1.292 175.338 176.600 0.049 0.000 0.963 31 E CA -1.060 55.349 56.400 0.014 0.000 0.837 31 E CB 2.198 31.879 29.700 -0.031 0.000 1.183 31 E HN 0.630 nan 8.360 nan 0.000 0.403 32 E N 1.268 121.380 120.200 -0.148 0.000 2.238 32 E HA 0.300 4.668 4.350 0.030 0.000 0.267 32 E C -0.974 175.279 176.600 -0.578 0.000 0.887 32 E CA -0.733 55.456 56.400 -0.351 0.000 0.769 32 E CB 2.393 31.791 29.700 -0.503 0.000 1.187 32 E HN 0.125 nan 8.360 nan 0.000 0.416 33 K N 3.250 123.306 120.400 -0.574 0.000 2.507 33 K HA 0.287 4.625 4.320 0.030 0.000 0.253 33 K C -1.337 175.073 176.600 -0.317 0.000 0.969 33 K CA -0.546 55.455 56.287 -0.477 0.000 0.908 33 K CB 0.481 32.721 32.500 -0.433 0.000 1.127 33 K HN 0.258 nan 8.250 nan 0.000 0.437 34 F N 4.628 124.548 119.950 -0.050 0.000 2.438 34 F HA 0.290 4.837 4.527 0.034 0.000 0.356 34 F C 0.693 176.435 175.800 -0.097 0.000 1.099 34 F CA -0.746 57.229 58.000 -0.042 0.000 1.185 34 F CB 0.396 39.398 39.000 0.004 0.000 1.115 34 F HN 0.287 nan 8.300 nan 0.000 0.526 35 I N 5.146 125.712 120.570 -0.006 0.000 2.416 35 I HA 0.133 4.320 4.170 0.030 0.000 0.288 35 I C 1.036 177.115 176.117 -0.063 0.000 1.051 35 I CA 0.026 61.209 61.300 -0.194 0.000 1.375 35 I CB 0.746 38.366 38.000 -0.634 0.000 1.407 35 I HN 0.562 nan 8.210 nan 0.000 0.516 36 K N 3.412 123.798 120.400 -0.024 0.000 2.474 36 K HA 0.192 4.530 4.320 0.030 0.000 0.204 36 K C 0.288 176.883 176.600 -0.008 0.000 1.220 36 K CA 0.303 56.602 56.287 0.019 0.000 0.966 36 K CB 0.857 33.372 32.500 0.024 0.000 1.049 36 K HN 0.728 nan 8.250 nan 0.000 0.554 37 S N -1.268 114.406 115.700 -0.043 0.000 2.667 37 S HA 0.621 5.109 4.470 0.030 0.000 0.292 37 S C 0.942 175.490 174.600 -0.087 0.000 1.126 37 S CA -0.242 57.926 58.200 -0.054 0.000 0.881 37 S CB 1.965 65.140 63.200 -0.042 0.000 1.132 37 S HN 0.007 nan 8.310 nan 0.000 0.492 38 A N 0.760 123.532 122.820 -0.081 0.000 1.940 38 A HA -0.048 4.290 4.320 0.030 0.000 0.219 38 A C 1.836 179.378 177.584 -0.070 0.000 1.176 38 A CA 1.976 53.962 52.037 -0.086 0.000 0.631 38 A CB -1.228 17.736 19.000 -0.060 0.000 0.814 38 A HN 0.877 nan 8.150 nan 0.000 0.446 39 E N 0.578 120.744 120.200 -0.057 0.000 2.085 39 E HA -0.160 4.208 4.350 0.030 0.000 0.194 39 E C 1.575 178.135 176.600 -0.067 0.000 0.994 39 E CA 1.410 57.779 56.400 -0.052 0.000 0.801 39 E CB -0.252 29.423 29.700 -0.041 0.000 0.743 39 E HN 0.577 nan 8.360 nan 0.000 0.453 40 D N -0.144 120.209 120.400 -0.079 0.000 2.123 40 D HA -0.158 4.500 4.640 0.030 0.000 0.196 40 D C 1.954 178.184 176.300 -0.116 0.000 0.992 40 D CA 0.716 54.658 54.000 -0.095 0.000 0.833 40 D CB -0.260 40.480 40.800 -0.101 0.000 0.954 40 D HN 0.113 nan 8.370 nan 0.000 0.455 41 L N 1.012 122.159 121.223 -0.127 0.000 2.093 41 L HA -0.124 4.234 4.340 0.030 0.000 0.208 41 L C 1.475 178.310 176.870 -0.059 0.000 1.085 41 L CA 1.597 56.373 54.840 -0.105 0.000 0.755 41 L CB -0.294 41.696 42.059 -0.115 0.000 0.904 41 L HN -0.186 nan 8.230 nan 0.000 0.435 42 D N -0.056 120.312 120.400 -0.053 0.000 2.106 42 D HA -0.272 4.386 4.640 0.030 0.000 0.191 42 D C 2.081 178.347 176.300 -0.056 0.000 0.997 42 D CA 1.593 55.570 54.000 -0.038 0.000 0.834 42 D CB -0.134 40.645 40.800 -0.034 0.000 0.956 42 D HN 0.364 nan 8.370 nan 0.000 0.448 43 K N 0.421 120.770 120.400 -0.085 0.000 2.032 43 K HA -0.117 4.221 4.320 0.030 0.000 0.209 43 K C 2.387 178.876 176.600 -0.185 0.000 1.048 43 K CA 0.748 56.961 56.287 -0.124 0.000 0.927 43 K CB -0.240 32.177 32.500 -0.139 0.000 0.712 43 K HN 0.098 nan 8.250 nan 0.000 0.441 44 L N 0.457 121.563 121.223 -0.195 0.000 2.012 44 L HA -0.217 4.141 4.340 0.030 0.000 0.210 44 L C 2.745 179.571 176.870 -0.074 0.000 1.073 44 L CA 1.506 56.212 54.840 -0.222 0.000 0.748 44 L CB -0.375 41.594 42.059 -0.150 0.000 0.891 44 L HN 0.211 nan 8.230 nan 0.000 0.431 45 R N -0.321 120.160 120.500 -0.031 0.000 2.073 45 R HA -0.127 4.231 4.340 0.030 0.000 0.234 45 R C 2.130 178.435 176.300 0.009 0.000 1.134 45 R CA 1.525 57.632 56.100 0.012 0.000 0.952 45 R CB -0.351 29.965 30.300 0.026 0.000 0.850 45 R HN 0.395 nan 8.270 nan 0.000 0.433 46 N N 0.757 119.449 118.700 -0.014 0.000 2.188 46 N HA -0.120 4.638 4.740 0.030 0.000 0.184 46 N C 0.742 176.255 175.510 0.006 0.000 1.018 46 N CA 1.200 54.245 53.050 -0.008 0.000 0.858 46 N CB -0.231 38.243 38.487 -0.021 0.000 0.989 46 N HN 0.151 nan 8.380 nan 0.000 0.426 47 D N -0.330 120.068 120.400 -0.003 0.000 2.363 47 D HA 0.131 4.789 4.640 0.030 0.000 0.226 47 D C 0.909 177.335 176.300 0.210 0.000 1.020 47 D CA 0.354 54.397 54.000 0.073 0.000 0.892 47 D CB -0.416 40.354 40.800 -0.051 0.000 0.900 47 D HN 0.307 nan 8.370 nan 0.000 0.531 48 G N 0.421 109.300 108.800 0.132 0.000 2.221 48 G HA2 -0.372 3.606 3.960 0.030 0.000 0.265 48 G HA3 -0.372 3.606 3.960 0.030 0.000 0.265 48 G C 0.599 175.560 174.900 0.101 0.000 1.041 48 G CA 0.080 45.230 45.100 0.084 0.000 0.807 48 G HN 0.329 nan 8.290 nan 0.000 0.502 49 Y N -0.619 119.625 120.300 -0.092 0.000 2.519 49 Y HA 0.369 4.937 4.550 0.030 0.000 0.287 49 Y C 1.698 177.527 175.900 -0.117 0.000 1.128 49 Y CA 0.592 58.617 58.100 -0.126 0.000 1.282 49 Y CB 0.442 38.790 38.460 -0.185 0.000 1.027 49 Y HN 0.353 nan 8.280 nan 0.000 0.551 50 L N -0.150 121.101 121.223 0.046 0.000 2.345 50 L HA 0.251 4.609 4.340 0.030 0.000 0.274 50 L C 1.119 177.948 176.870 -0.069 0.000 0.999 50 L CA -0.260 54.587 54.840 0.012 0.000 0.849 50 L CB 1.529 43.628 42.059 0.066 0.000 1.220 50 L HN 0.065 nan 8.230 nan 0.000 0.422 51 M N 2.427 121.912 119.600 -0.192 0.000 2.108 51 M HA -0.143 4.355 4.480 0.030 0.000 0.261 51 M C 0.422 176.376 176.300 -0.578 0.000 1.066 51 M CA 2.410 57.425 55.300 -0.475 0.000 1.107 51 M CB 0.150 32.297 32.600 -0.754 0.000 1.356 51 M HN 0.510 nan 8.290 nan 0.000 0.406 52 F N 0.216 120.187 119.950 0.035 0.000 2.668 52 F HA 0.265 4.810 4.527 0.030 0.000 0.301 52 F C 0.377 176.206 175.800 0.049 0.000 1.106 52 F CA -0.534 57.488 58.000 0.037 0.000 1.289 52 F CB 0.191 39.212 39.000 0.035 0.000 1.006 52 F HN 0.188 nan 8.300 nan 0.000 0.535 53 Q N -0.466 119.421 119.800 0.145 0.000 2.481 53 Q HA -0.243 4.114 4.340 0.030 0.000 0.258 53 Q C -0.420 175.680 176.000 0.166 0.000 0.961 53 Q CA 0.799 56.680 55.803 0.130 0.000 1.121 53 Q CB -2.357 26.451 28.738 0.116 0.000 1.503 53 Q HN 0.562 nan 8.270 nan 0.000 0.544 54 Q N -0.393 119.525 119.800 0.196 0.000 2.399 54 Q HA 0.771 5.129 4.340 0.030 0.000 0.276 54 Q C 0.155 176.298 176.000 0.238 0.000 1.098 54 Q CA -0.686 55.249 55.803 0.219 0.000 0.827 54 Q CB 2.517 31.377 28.738 0.203 0.000 1.386 54 Q HN 0.137 nan 8.270 nan 0.000 0.443 55 V N -2.074 118.025 119.914 0.308 0.000 2.975 55 V HA 0.664 4.802 4.120 0.030 0.000 0.318 55 V C -2.396 173.964 176.094 0.444 0.000 1.077 55 V CA -2.414 60.096 62.300 0.350 0.000 1.000 55 V CB 0.895 32.920 31.823 0.337 0.000 1.066 55 V HN 0.665 nan 8.190 nan 0.000 0.452 56 P HA 0.235 nan 4.420 nan 0.000 0.269 56 P C -0.870 176.559 177.300 0.215 0.000 1.215 56 P CA -0.083 63.200 63.100 0.305 0.000 0.780 56 P CB 0.782 32.509 31.700 0.045 0.000 0.898 57 M N 2.336 122.066 119.600 0.217 0.000 2.326 57 M HA 0.298 4.796 4.480 0.030 0.000 0.292 57 M C -1.982 174.433 176.300 0.191 0.000 1.081 57 M CA -0.948 54.446 55.300 0.157 0.000 0.919 57 M CB 2.259 34.922 32.600 0.106 0.000 1.634 57 M HN 0.019 nan 8.290 nan 0.000 0.451 58 V N 4.617 124.602 119.914 0.117 0.000 2.409 58 V HA 0.372 4.510 4.120 0.030 0.000 0.291 58 V C -0.235 175.904 176.094 0.075 0.000 1.020 58 V CA -0.721 61.647 62.300 0.113 0.000 0.848 58 V CB 1.832 33.687 31.823 0.052 0.000 0.990 58 V HN 0.766 nan 8.190 nan 0.000 0.430 59 E N 5.181 125.458 120.200 0.128 0.000 2.129 59 E HA 0.522 4.890 4.350 0.030 0.000 0.283 59 E C -0.687 175.940 176.600 0.044 0.000 1.080 59 E CA -0.004 56.432 56.400 0.059 0.000 0.867 59 E CB 1.630 31.401 29.700 0.119 0.000 1.056 59 E HN 0.559 nan 8.360 nan 0.000 0.404 60 I N 2.697 123.263 120.570 -0.007 0.000 2.649 60 I HA 0.076 4.264 4.170 0.030 0.000 0.289 60 I C -1.243 174.858 176.117 -0.026 0.000 1.222 60 I CA -0.470 60.844 61.300 0.023 0.000 1.046 60 I CB 1.502 39.549 38.000 0.078 0.000 1.272 60 I HN 0.370 nan 8.210 nan 0.000 0.425 61 D N 5.796 126.220 120.400 0.040 0.000 2.708 61 D HA -0.190 4.468 4.640 0.030 0.000 0.236 61 D C 0.967 177.252 176.300 -0.026 0.000 1.146 61 D CA 1.815 55.836 54.000 0.036 0.000 0.662 61 D CB -1.152 39.717 40.800 0.116 0.000 1.059 61 D HN 1.262 nan 8.370 nan 0.000 0.428 62 G N -1.629 107.149 108.800 -0.036 0.000 2.179 62 G HA2 -0.353 3.625 3.960 0.030 0.000 0.260 62 G HA3 -0.353 3.625 3.960 0.030 0.000 0.260 62 G C 0.396 175.236 174.900 -0.100 0.000 0.977 62 G CA 0.653 45.719 45.100 -0.058 0.000 0.641 62 G HN 0.458 nan 8.290 nan 0.000 0.533 63 M N -0.361 119.160 119.600 -0.132 0.000 2.528 63 M HA 0.520 5.018 4.480 0.030 0.000 0.318 63 M C 0.163 176.366 176.300 -0.162 0.000 1.195 63 M CA -0.407 54.793 55.300 -0.167 0.000 1.000 63 M CB 1.670 34.128 32.600 -0.237 0.000 1.615 63 M HN -0.038 nan 8.290 nan 0.000 0.469 64 K N 2.815 123.108 120.400 -0.177 0.000 2.423 64 K HA 0.472 4.810 4.320 0.030 0.000 0.234 64 K C -1.338 175.188 176.600 -0.122 0.000 1.051 64 K CA -0.164 56.016 56.287 -0.177 0.000 1.021 64 K CB 0.493 32.821 32.500 -0.286 0.000 1.474 64 K HN 0.564 nan 8.250 nan 0.000 0.474 65 L N 4.006 125.178 121.223 -0.085 0.000 2.278 65 L HA 0.245 4.603 4.340 0.030 0.000 0.287 65 L C 0.442 177.320 176.870 0.013 0.000 1.072 65 L CA -0.742 54.069 54.840 -0.048 0.000 0.819 65 L CB 0.565 42.587 42.059 -0.061 0.000 1.176 65 L HN 0.256 nan 8.230 nan 0.000 0.435 66 V N 1.097 121.035 119.914 0.040 0.000 3.211 66 V HA 0.581 4.719 4.120 0.030 0.000 0.319 66 V C -0.508 175.669 176.094 0.139 0.000 1.096 66 V CA -0.764 61.600 62.300 0.107 0.000 1.029 66 V CB 1.634 33.542 31.823 0.142 0.000 1.137 66 V HN 0.827 nan 8.190 nan 0.000 0.453 67 Q N 0.238 120.133 119.800 0.158 0.000 2.698 67 Q HA -0.135 4.223 4.340 0.030 0.000 0.196 67 Q C 0.945 176.993 176.000 0.079 0.000 1.408 67 Q CA 0.825 56.702 55.803 0.124 0.000 0.519 67 Q CB -1.609 27.212 28.738 0.138 0.000 0.672 67 Q HN 1.210 nan 8.270 nan 0.000 0.319 68 T N 2.065 116.651 114.554 0.054 0.000 2.624 68 T HA -0.287 4.080 4.350 0.030 0.000 0.266 68 T C 1.692 176.404 174.700 0.020 0.000 1.050 68 T CA 2.159 64.269 62.100 0.018 0.000 1.163 68 T CB -0.027 68.836 68.868 -0.008 0.000 0.861 68 T HN 0.470 nan 8.240 nan 0.000 0.443 69 R N 0.755 121.272 120.500 0.027 0.000 2.092 69 R HA 0.129 4.487 4.340 0.030 0.000 0.231 69 R C 2.913 179.258 176.300 0.075 0.000 1.119 69 R CA 1.049 57.171 56.100 0.037 0.000 0.970 69 R CB -0.485 29.839 30.300 0.040 0.000 0.864 69 R HN 0.414 nan 8.270 nan 0.000 0.440 70 A N 1.485 124.357 122.820 0.086 0.000 1.883 70 A HA -0.174 4.164 4.320 0.030 0.000 0.217 70 A C 2.142 179.798 177.584 0.121 0.000 1.186 70 A CA 1.336 53.437 52.037 0.106 0.000 0.624 70 A CB -0.502 18.554 19.000 0.095 0.000 0.822 70 A HN 0.165 nan 8.150 nan 0.000 0.444 71 I N -0.431 120.194 120.570 0.092 0.000 2.142 71 I HA -0.278 3.910 4.170 0.030 0.000 0.240 71 I C 2.466 178.656 176.117 0.122 0.000 1.078 71 I CA 1.328 62.686 61.300 0.097 0.000 1.343 71 I CB -0.378 37.654 38.000 0.053 0.000 1.046 71 I HN 0.288 nan 8.210 nan 0.000 0.405 72 L N 0.337 121.604 121.223 0.074 0.000 2.046 72 L HA -0.224 4.134 4.340 0.030 0.000 0.208 72 L C 2.327 179.220 176.870 0.038 0.000 1.077 72 L CA 1.319 56.191 54.840 0.053 0.000 0.747 72 L CB -0.764 41.305 42.059 0.018 0.000 0.896 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 N N -0.643 118.103 118.700 0.077 0.000 2.120 73 N HA -0.246 4.512 4.740 0.030 0.000 0.188 73 N C 1.675 177.314 175.510 0.215 0.000 1.024 73 N CA 1.276 54.418 53.050 0.153 0.000 0.852 73 N CB -0.514 38.149 38.487 0.293 0.000 1.003 73 N HN 0.314 nan 8.380 nan 0.000 0.424 74 Y N 1.316 121.675 120.300 0.100 0.000 2.145 74 Y HA -0.063 4.499 4.550 0.020 0.000 0.286 74 Y C 2.102 178.055 175.900 0.087 0.000 1.145 74 Y CA 1.371 59.523 58.100 0.086 0.000 1.148 74 Y CB -0.361 38.135 38.460 0.060 0.000 0.981 74 Y HN -0.022 nan 8.280 nan 0.000 0.507 75 I N -0.014 120.636 120.570 0.134 0.000 2.179 75 I HA -0.341 3.847 4.170 0.030 0.000 0.242 75 I C 2.676 178.853 176.117 0.101 0.000 1.088 75 I CA 1.284 62.667 61.300 0.139 0.000 1.357 75 I CB -0.814 37.279 38.000 0.155 0.000 1.051 75 I HN 0.322 nan 8.210 nan 0.000 0.409 76 A N 0.046 122.871 122.820 0.009 0.000 1.908 76 A HA -0.211 4.126 4.320 0.030 0.000 0.218 76 A C 2.494 180.107 177.584 0.048 0.000 1.181 76 A CA 2.327 54.339 52.037 -0.042 0.000 0.627 76 A CB -0.754 18.058 19.000 -0.314 0.000 0.818 76 A HN 0.393 nan 8.150 nan 0.000 0.445 77 S N -0.690 115.060 115.700 0.083 0.000 2.355 77 S HA -0.146 4.342 4.470 0.030 0.000 0.222 77 S C 2.014 176.526 174.600 -0.147 0.000 1.031 77 S CA 1.555 59.780 58.200 0.041 0.000 0.993 77 S CB -0.261 62.955 63.200 0.026 0.000 0.859 77 S HN 0.674 nan 8.310 nan 0.000 0.453 78 K N 0.135 120.331 120.400 -0.340 0.000 2.074 78 K HA -0.143 4.194 4.320 0.030 0.000 0.209 78 K C 0.603 176.854 176.600 -0.582 0.000 1.048 78 K CA 1.482 57.425 56.287 -0.573 0.000 0.926 78 K CB -0.164 31.819 32.500 -0.861 0.000 0.713 78 K HN 0.412 nan 8.250 nan 0.000 0.444 79 Y N 1.026 121.264 120.300 -0.103 0.000 2.625 79 Y HA 0.233 4.791 4.550 0.012 0.000 0.285 79 Y C -0.292 175.573 175.900 -0.059 0.000 1.168 79 Y CA -0.537 57.520 58.100 -0.070 0.000 1.250 79 Y CB 0.109 38.531 38.460 -0.064 0.000 1.130 79 Y HN 0.119 nan 8.280 nan 0.000 0.526 80 N N 0.700 119.409 118.700 0.015 0.000 2.740 80 N HA -0.213 4.544 4.740 0.030 0.000 0.248 80 N C -0.199 175.323 175.510 0.020 0.000 1.062 80 N CA 0.814 53.869 53.050 0.009 0.000 0.704 80 N CB -1.423 37.057 38.487 -0.012 0.000 0.968 80 N HN 0.489 nan 8.380 nan 0.000 0.547 81 L N -1.140 120.106 121.223 0.038 0.000 3.014 81 L HA 0.189 4.547 4.340 0.030 0.000 0.263 81 L C 0.560 177.452 176.870 0.037 0.000 1.207 81 L CA -0.091 54.749 54.840 0.000 0.000 1.017 81 L CB 0.107 42.140 42.059 -0.043 0.000 1.360 81 L HN 0.100 nan 8.230 nan 0.000 0.560 82 Y N 1.208 121.487 120.300 -0.036 0.000 2.720 82 Y HA 0.531 5.097 4.550 0.028 0.000 0.268 82 Y C 0.974 176.854 175.900 -0.034 0.000 1.142 82 Y CA -0.668 57.415 58.100 -0.027 0.000 1.193 82 Y CB 0.149 38.596 38.460 -0.022 0.000 1.176 82 Y HN 0.166 nan 8.280 nan 0.000 0.542 83 G N 1.289 110.165 108.800 0.127 0.000 2.795 83 G HA2 -0.281 3.696 3.960 0.030 0.000 0.664 83 G HA3 -0.281 3.696 3.960 0.030 0.000 0.664 83 G C 0.730 175.630 174.900 0.001 0.000 1.381 83 G CA -0.126 44.999 45.100 0.042 0.000 0.853 83 G HN 0.406 nan 8.290 nan 0.000 0.545 84 K N -0.422 119.967 120.400 -0.018 0.000 2.314 84 K HA 0.289 4.627 4.320 0.030 0.000 0.198 84 K C 0.589 177.165 176.600 -0.040 0.000 1.045 84 K CA 1.548 57.818 56.287 -0.028 0.000 0.988 84 K CB 0.202 32.686 32.500 -0.026 0.000 0.783 84 K HN 0.883 nan 8.250 nan 0.000 0.484 85 D N -1.151 119.220 120.400 -0.048 0.000 2.759 85 D HA 0.047 4.704 4.640 0.030 0.000 0.321 85 D C 0.618 176.869 176.300 -0.083 0.000 1.267 85 D CA -0.821 53.143 54.000 -0.060 0.000 0.933 85 D CB 0.165 40.939 40.800 -0.043 0.000 1.431 85 D HN -0.086 nan 8.370 nan 0.000 0.504 86 I N 0.008 120.529 120.570 -0.082 0.000 2.208 86 I HA -0.251 3.937 4.170 0.030 0.000 0.245 86 I C 1.736 177.806 176.117 -0.079 0.000 1.097 86 I CA 1.332 62.575 61.300 -0.094 0.000 1.363 86 I CB -0.017 37.939 38.000 -0.073 0.000 1.051 86 I HN 0.341 nan 8.210 nan 0.000 0.413 87 K N 0.354 120.721 120.400 -0.055 0.000 2.057 87 K HA -0.189 4.149 4.320 0.030 0.000 0.206 87 K C 1.962 178.533 176.600 -0.048 0.000 1.050 87 K CA 1.604 57.866 56.287 -0.042 0.000 0.935 87 K CB -0.127 32.358 32.500 -0.025 0.000 0.715 87 K HN 0.454 nan 8.250 nan 0.000 0.439 88 E N 0.393 120.567 120.200 -0.043 0.000 2.106 88 E HA -0.193 4.175 4.350 0.030 0.000 0.192 88 E C 2.114 178.688 176.600 -0.042 0.000 0.984 88 E CA 0.735 57.113 56.400 -0.037 0.000 0.806 88 E CB -0.005 29.685 29.700 -0.017 0.000 0.750 88 E HN 0.200 nan 8.360 nan 0.000 0.458 89 R N 0.973 121.433 120.500 -0.066 0.000 2.105 89 R HA -0.152 4.206 4.340 0.030 0.000 0.239 89 R C 2.193 178.467 176.300 -0.044 0.000 1.135 89 R CA 1.364 57.411 56.100 -0.088 0.000 0.967 89 R CB -0.186 29.912 30.300 -0.336 0.000 0.861 89 R HN 0.119 nan 8.270 nan 0.000 0.442 90 A N 1.214 123.992 122.820 -0.070 0.000 1.877 90 A HA -0.113 4.225 4.320 0.030 0.000 0.216 90 A C 2.214 179.738 177.584 -0.099 0.000 1.186 90 A CA 1.308 53.311 52.037 -0.057 0.000 0.620 90 A CB -0.535 18.435 19.000 -0.050 0.000 0.822 90 A HN 0.356 nan 8.150 nan 0.000 0.443 91 L N -0.674 120.445 121.223 -0.174 0.000 2.017 91 L HA -0.187 4.171 4.340 0.030 0.000 0.208 91 L C 2.526 178.994 176.870 -0.670 0.000 1.073 91 L CA 1.326 55.904 54.840 -0.436 0.000 0.745 91 L CB -0.606 41.229 42.059 -0.373 0.000 0.894 91 L HN 0.368 nan 8.230 nan 0.000 0.432 92 I N -0.139 120.260 120.570 -0.286 0.000 2.127 92 I HA -0.331 3.857 4.170 0.030 0.000 0.241 92 I C 2.263 178.413 176.117 0.055 0.000 1.075 92 I CA 1.368 62.627 61.300 -0.069 0.000 1.334 92 I CB -0.433 37.647 38.000 0.133 0.000 1.040 92 I HN 0.285 nan 8.210 nan 0.000 0.405 93 D N 0.451 120.914 120.400 0.105 0.000 2.116 93 D HA -0.260 4.398 4.640 0.030 0.000 0.193 93 D C 2.094 178.464 176.300 0.117 0.000 0.998 93 D CA 1.578 55.663 54.000 0.142 0.000 0.836 93 D CB -0.287 40.590 40.800 0.129 0.000 0.951 93 D HN 0.330 nan 8.370 nan 0.000 0.449 94 M N -0.253 119.381 119.600 0.056 0.000 2.080 94 M HA -0.264 4.234 4.480 0.030 0.000 0.260 94 M C 1.975 178.460 176.300 0.308 0.000 1.068 94 M CA 1.496 56.871 55.300 0.126 0.000 1.109 94 M CB -0.130 32.515 32.600 0.075 0.000 1.342 94 M HN -0.030 nan 8.290 nan 0.000 0.405 95 Y N 0.943 121.379 120.300 0.226 0.000 2.114 95 Y HA -0.205 4.363 4.550 0.030 0.000 0.284 95 Y C 2.417 178.547 175.900 0.383 0.000 1.143 95 Y CA 1.552 59.891 58.100 0.398 0.000 1.135 95 Y CB -1.608 37.114 38.460 0.435 0.000 0.980 95 Y HN 0.499 nan 8.280 nan 0.000 0.499 96 I N -2.333 118.472 120.570 0.391 0.000 2.676 96 I HA -0.073 4.114 4.170 0.030 0.000 0.259 96 I C 1.753 177.965 176.117 0.158 0.000 1.194 96 I CA 1.423 62.868 61.300 0.241 0.000 1.473 96 I CB -0.302 37.838 38.000 0.233 0.000 1.096 96 I HN -0.041 nan 8.210 nan 0.000 0.443 97 E N 1.948 122.255 120.200 0.178 0.000 2.158 97 E HA -0.029 4.339 4.350 0.030 0.000 0.191 97 E C 2.324 179.019 176.600 0.157 0.000 0.982 97 E CA 1.214 57.692 56.400 0.129 0.000 0.823 97 E CB -0.344 29.426 29.700 0.116 0.000 0.766 97 E HN 0.666 nan 8.360 nan 0.000 0.468 98 G N 1.440 110.397 108.800 0.262 0.000 2.418 98 G HA2 -0.224 3.754 3.960 0.030 0.000 0.217 98 G HA3 -0.224 3.754 3.960 0.030 0.000 0.217 98 G C 1.763 176.782 174.900 0.199 0.000 1.158 98 G CA 0.573 45.884 45.100 0.351 0.000 0.771 98 G HN 0.196 nan 8.290 nan 0.000 0.545 99 I N 1.461 122.173 120.570 0.237 0.000 2.208 99 I HA -0.203 3.985 4.170 0.030 0.000 0.245 99 I C 3.285 179.358 176.117 -0.073 0.000 1.097 99 I CA 1.036 62.349 61.300 0.020 0.000 1.363 99 I CB -0.178 37.800 38.000 -0.036 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.413 100 A N 0.374 123.172 122.820 -0.036 0.000 1.902 100 A HA -0.248 4.090 4.320 0.030 0.000 0.217 100 A C 1.952 179.500 177.584 -0.061 0.000 1.181 100 A CA 2.131 54.134 52.037 -0.058 0.000 0.623 100 A CB -0.601 18.377 19.000 -0.036 0.000 0.818 100 A HN 0.340 nan 8.150 nan 0.000 0.443 101 D N -0.554 119.815 120.400 -0.051 0.000 2.117 101 D HA -0.123 4.535 4.640 0.030 0.000 0.197 101 D C 1.820 178.019 176.300 -0.169 0.000 0.987 101 D CA 1.216 55.183 54.000 -0.054 0.000 0.829 101 D CB -0.360 40.474 40.800 0.056 0.000 0.961 101 D HN 0.335 nan 8.370 nan 0.000 0.460 102 L N 0.776 121.761 121.223 -0.398 0.000 2.056 102 L HA 0.079 4.437 4.340 0.030 0.000 0.207 102 L C 2.205 178.962 176.870 -0.188 0.000 1.078 102 L CA 1.947 56.518 54.840 -0.447 0.000 0.749 102 L CB -1.089 40.535 42.059 -0.725 0.000 0.901 102 L HN 0.065 nan 8.230 nan 0.000 0.433 103 G N -1.027 107.694 108.800 -0.131 0.000 2.469 103 G HA2 -0.382 3.596 3.960 0.030 0.000 0.219 103 G HA3 -0.382 3.596 3.960 0.030 0.000 0.219 103 G C 1.506 176.383 174.900 -0.039 0.000 1.150 103 G CA 1.038 46.112 45.100 -0.043 0.000 0.763 103 G HN 0.471 nan 8.290 nan 0.000 0.561 104 E N 0.228 120.398 120.200 -0.049 0.000 2.077 104 E HA -0.075 4.293 4.350 0.030 0.000 0.193 104 E C 2.656 179.239 176.600 -0.028 0.000 0.989 104 E CA 1.121 57.503 56.400 -0.030 0.000 0.800 104 E CB -0.283 29.404 29.700 -0.022 0.000 0.746 104 E HN 0.532 nan 8.360 nan 0.000 0.452 105 M N -0.398 119.180 119.600 -0.037 0.000 2.086 105 M HA -0.134 4.364 4.480 0.030 0.000 0.261 105 M C 2.253 178.537 176.300 -0.028 0.000 1.067 105 M CA 1.474 56.758 55.300 -0.026 0.000 1.116 105 M CB -0.386 32.199 32.600 -0.024 0.000 1.348 105 M HN 0.131 nan 8.290 nan 0.000 0.407 106 I N 0.147 120.696 120.570 -0.036 0.000 2.226 106 I HA -0.269 3.919 4.170 0.030 0.000 0.245 106 I C 2.459 178.545 176.117 -0.052 0.000 1.100 106 I CA 0.835 62.113 61.300 -0.036 0.000 1.374 106 I CB -0.430 37.557 38.000 -0.021 0.000 1.057 106 I HN 0.256 nan 8.210 nan 0.000 0.413 107 L N 0.816 122.008 121.223 -0.052 0.000 2.042 107 L HA -0.175 4.183 4.340 0.030 0.000 0.210 107 L C 2.073 178.927 176.870 -0.027 0.000 1.076 107 L CA 1.995 56.806 54.840 -0.050 0.000 0.749 107 L CB -0.360 41.683 42.059 -0.027 0.000 0.893 107 L HN 0.158 nan 8.230 nan 0.000 0.432 108 L N -1.242 119.970 121.223 -0.018 0.000 2.558 108 L HA -0.008 4.350 4.340 0.030 0.000 0.225 108 L C 2.150 179.012 176.870 -0.014 0.000 1.128 108 L CA -0.222 54.612 54.840 -0.011 0.000 0.868 108 L CB -0.333 41.721 42.059 -0.008 0.000 1.006 108 L HN 0.297 nan 8.230 nan 0.000 0.454 109 L N 2.027 123.238 121.223 -0.019 0.000 2.043 109 L HA -0.131 4.227 4.340 0.030 0.000 0.212 109 L C -0.442 176.419 176.870 -0.015 0.000 1.075 109 L CA 2.226 57.056 54.840 -0.017 0.000 0.752 109 L CB -1.211 40.837 42.059 -0.019 0.000 0.891 109 L HN 0.153 nan 8.230 nan 0.000 0.432 110 P HA -0.048 nan 4.420 nan 0.000 0.242 110 P C 1.006 178.300 177.300 -0.011 0.000 1.197 110 P CA 1.245 64.337 63.100 -0.015 0.000 0.765 110 P CB -0.187 31.502 31.700 -0.019 0.000 0.936 111 V N -4.140 115.768 119.914 -0.009 0.000 3.427 111 V HA 0.257 4.395 4.120 0.030 0.000 0.305 111 V C 0.884 176.972 176.094 -0.011 0.000 1.412 111 V CA -0.842 61.453 62.300 -0.008 0.000 1.086 111 V CB -1.293 30.528 31.823 -0.003 0.000 0.964 111 V HN 0.024 nan 8.190 nan 0.000 0.439 112 C N 3.264 122.557 119.300 -0.011 0.000 2.657 112 C HA 0.389 4.867 4.460 0.030 0.000 0.420 112 C C -1.720 173.264 174.990 -0.010 0.000 1.323 112 C CA -0.723 58.288 59.018 -0.011 0.000 1.894 112 C CB 0.128 27.862 27.740 -0.009 0.000 2.681 112 C HN 0.518 nan 8.230 nan 0.000 0.613 113 P HA 0.143 nan 4.420 nan 0.000 0.264 113 P C -1.983 175.312 177.300 -0.008 0.000 1.193 113 P CA -0.646 62.448 63.100 -0.010 0.000 0.763 113 P CB 0.161 31.854 31.700 -0.011 0.000 0.810 114 P HA -0.228 nan 4.420 nan 0.000 0.216 114 P C 1.294 178.592 177.300 -0.004 0.000 1.150 114 P CA 1.444 64.541 63.100 -0.005 0.000 0.843 114 P CB -0.163 31.534 31.700 -0.004 0.000 0.787 115 E N 0.335 120.532 120.200 -0.005 0.000 2.418 115 E HA -0.161 4.207 4.350 0.030 0.000 0.197 115 E C 1.080 177.677 176.600 -0.004 0.000 1.026 115 E CA 1.139 57.537 56.400 -0.004 0.000 0.862 115 E CB -0.559 29.138 29.700 -0.004 0.000 0.799 115 E HN 0.375 nan 8.360 nan 0.000 0.518 116 E N 0.425 120.622 120.200 -0.005 0.000 2.489 116 E HA 0.070 4.438 4.350 0.030 0.000 0.204 116 E C 1.651 178.248 176.600 -0.004 0.000 1.006 116 E CA -0.127 56.270 56.400 -0.005 0.000 0.936 116 E CB 0.355 30.051 29.700 -0.006 0.000 1.002 116 E HN 0.100 nan 8.360 nan 0.000 0.488 117 K N 1.420 121.818 120.400 -0.004 0.000 2.026 117 K HA -0.194 4.144 4.320 0.030 0.000 0.208 117 K C 1.411 178.009 176.600 -0.002 0.000 1.048 117 K CA 1.757 58.042 56.287 -0.004 0.000 0.929 117 K CB 0.137 32.635 32.500 -0.004 0.000 0.713 117 K HN -0.067 nan 8.250 nan 0.000 0.439 118 D N 0.090 120.489 120.400 -0.002 0.000 2.104 118 D HA -0.170 4.488 4.640 0.030 0.000 0.194 118 D C 1.754 178.054 176.300 -0.000 0.000 0.994 118 D CA 1.605 55.605 54.000 -0.000 0.000 0.830 118 D CB -0.303 40.497 40.800 -0.000 0.000 0.959 118 D HN 0.379 nan 8.370 nan 0.000 0.452 119 A N 0.554 123.373 122.820 -0.001 0.000 1.898 119 A HA -0.166 4.172 4.320 0.030 0.000 0.216 119 A C 2.069 179.653 177.584 0.000 0.000 1.181 119 A CA 1.439 53.475 52.037 -0.000 0.000 0.620 119 A CB -0.386 18.614 19.000 -0.001 0.000 0.819 119 A HN 0.111 nan 8.150 nan 0.000 0.442 120 K N -0.731 119.668 120.400 -0.001 0.000 2.097 120 K HA -0.112 4.226 4.320 0.030 0.000 0.205 120 K C 1.916 178.516 176.600 -0.001 0.000 1.050 120 K CA 1.383 57.670 56.287 -0.001 0.000 0.938 120 K CB -0.258 32.240 32.500 -0.003 0.000 0.718 120 K HN 0.349 nan 8.250 nan 0.000 0.442 121 L N 1.173 122.395 121.223 -0.002 0.000 2.017 121 L HA -0.108 4.250 4.340 0.030 0.000 0.208 121 L C 2.227 179.096 176.870 -0.002 0.000 1.073 121 L CA 2.081 56.920 54.840 -0.002 0.000 0.745 121 L CB -0.755 41.303 42.059 -0.001 0.000 0.894 121 L HN 0.185 nan 8.230 nan 0.000 0.432 122 A N -0.830 121.990 122.820 0.000 0.000 1.940 122 A HA -0.219 4.119 4.320 0.030 0.000 0.219 122 A C 2.245 179.830 177.584 0.001 0.000 1.176 122 A CA 2.009 54.047 52.037 0.001 0.000 0.631 122 A CB -0.971 18.030 19.000 0.002 0.000 0.814 122 A HN 0.481 nan 8.150 nan 0.000 0.446 123 L N -0.074 121.150 121.223 0.003 0.000 2.056 123 L HA -0.062 4.295 4.340 0.030 0.000 0.207 123 L C 2.251 179.128 176.870 0.011 0.000 1.078 123 L CA 1.610 56.455 54.840 0.007 0.000 0.749 123 L CB -0.410 41.654 42.059 0.009 0.000 0.901 123 L HN 0.444 nan 8.230 nan 0.000 0.433 124 I N -0.578 119.996 120.570 0.006 0.000 2.163 124 I HA -0.352 3.836 4.170 0.030 0.000 0.243 124 I C 2.418 178.524 176.117 -0.019 0.000 1.085 124 I CA 1.543 62.843 61.300 0.000 0.000 1.347 124 I CB -0.437 37.555 38.000 -0.013 0.000 1.044 124 I HN 0.247 nan 8.210 nan 0.000 0.408 125 K N 0.244 120.631 120.400 -0.023 0.000 2.057 125 K HA -0.217 4.121 4.320 0.030 0.000 0.207 125 K C 2.172 178.754 176.600 -0.029 0.000 1.049 125 K CA 1.223 57.488 56.287 -0.036 0.000 0.931 125 K CB -0.224 32.266 32.500 -0.016 0.000 0.714 125 K HN 0.267 nan 8.250 nan 0.000 0.440 126 E N 1.710 121.904 120.200 -0.009 0.000 2.038 126 E HA -0.226 4.141 4.350 0.030 0.000 0.195 126 E C 1.767 178.363 176.600 -0.007 0.000 1.000 126 E CA 1.468 57.867 56.400 -0.002 0.000 0.803 126 E CB 0.150 29.851 29.700 0.001 0.000 0.750 126 E HN 0.081 nan 8.360 nan 0.000 0.448 127 K N 0.471 120.875 120.400 0.006 0.000 2.063 127 K HA -0.121 4.217 4.320 0.030 0.000 0.208 127 K C 2.431 179.054 176.600 0.038 0.000 1.048 127 K CA 0.972 57.275 56.287 0.027 0.000 0.928 127 K CB -0.523 32.059 32.500 0.137 0.000 0.713 127 K HN 0.303 nan 8.250 nan 0.000 0.442 128 I N 1.152 121.704 120.570 -0.031 0.000 2.163 128 I HA -0.319 3.869 4.170 0.030 0.000 0.243 128 I C 2.378 178.329 176.117 -0.278 0.000 1.085 128 I CA 1.497 62.629 61.300 -0.280 0.000 1.347 128 I CB -0.185 37.501 38.000 -0.523 0.000 1.044 128 I HN 0.157 nan 8.210 nan 0.000 0.408 129 K N 0.377 120.721 120.400 -0.093 0.000 2.026 129 K HA -0.123 4.214 4.320 0.030 0.000 0.208 129 K C 1.680 178.378 176.600 0.164 0.000 1.048 129 K CA 1.458 57.811 56.287 0.110 0.000 0.929 129 K CB -0.090 32.473 32.500 0.105 0.000 0.713 129 K HN 0.333 nan 8.250 nan 0.000 0.439 130 N N -0.434 118.296 118.700 0.050 0.000 2.368 130 N HA -0.010 4.748 4.740 0.030 0.000 0.178 130 N C 1.498 176.983 175.510 -0.042 0.000 1.076 130 N CA 0.519 53.587 53.050 0.031 0.000 0.889 130 N CB 0.550 39.038 38.487 0.002 0.000 1.040 130 N HN 0.147 nan 8.380 nan 0.000 0.463 131 R N -0.698 119.725 120.500 -0.129 0.000 2.107 131 R HA 0.150 4.507 4.340 0.030 0.000 0.195 131 R C 1.437 177.524 176.300 -0.355 0.000 1.214 131 R CA 0.229 56.138 56.100 -0.318 0.000 1.129 131 R CB -0.150 29.827 30.300 -0.539 0.000 1.045 131 R HN -0.083 nan 8.270 nan 0.000 0.489 132 Y N -0.110 120.160 120.300 -0.051 0.000 2.176 132 Y HA -0.024 4.544 4.550 0.030 0.000 0.291 132 Y C 2.084 178.073 175.900 0.149 0.000 1.122 132 Y CA 1.067 59.184 58.100 0.027 0.000 1.128 132 Y CB -0.399 38.133 38.460 0.120 0.000 1.005 132 Y HN 0.041 nan 8.280 nan 0.000 0.509 133 F N 0.014 119.902 119.950 -0.103 0.000 2.102 133 F HA -0.093 4.452 4.527 0.030 0.000 0.298 133 F C -0.459 175.036 175.800 -0.509 0.000 1.105 133 F CA 0.566 58.244 58.000 -0.537 0.000 1.239 133 F CB -2.399 35.800 39.000 -1.335 0.000 0.991 133 F HN 0.058 nan 8.300 nan 0.000 0.474 134 P HA -0.162 nan 4.420 nan 0.000 0.215 134 P C 1.635 178.925 177.300 -0.016 0.000 1.153 134 P CA 2.321 65.510 63.100 0.148 0.000 0.853 134 P CB -0.201 31.596 31.700 0.162 0.000 0.788 135 A N -1.181 121.546 122.820 -0.156 0.000 1.883 135 A HA -0.206 4.132 4.320 0.030 0.000 0.217 135 A C 1.927 179.261 177.584 -0.417 0.000 1.186 135 A CA 1.725 53.557 52.037 -0.341 0.000 0.624 135 A CB -1.799 16.875 19.000 -0.543 0.000 0.822 135 A HN 0.096 nan 8.150 nan 0.000 0.444 136 F N -0.476 119.406 119.950 -0.113 0.000 2.234 136 F HA 0.021 4.566 4.527 0.031 0.000 0.296 136 F C 2.270 177.969 175.800 -0.167 0.000 1.089 136 F CA 1.272 59.157 58.000 -0.191 0.000 1.343 136 F CB -0.622 38.272 39.000 -0.177 0.000 1.040 136 F HN 0.274 nan 8.300 nan 0.000 0.498 137 E N 1.086 121.312 120.200 0.044 0.000 2.085 137 E HA -0.242 4.126 4.350 0.030 0.000 0.194 137 E C 2.189 178.791 176.600 0.005 0.000 0.994 137 E CA 1.557 57.995 56.400 0.063 0.000 0.801 137 E CB -0.200 29.649 29.700 0.250 0.000 0.743 137 E HN 0.285 nan 8.360 nan 0.000 0.453 138 K N -0.373 120.011 120.400 -0.027 0.000 2.026 138 K HA -0.132 4.206 4.320 0.030 0.000 0.208 138 K C 2.014 178.542 176.600 -0.120 0.000 1.048 138 K CA 1.547 57.796 56.287 -0.063 0.000 0.929 138 K CB -0.151 32.307 32.500 -0.070 0.000 0.713 138 K HN 0.077 nan 8.250 nan 0.000 0.439 139 V N 1.849 121.665 119.914 -0.164 0.000 2.287 139 V HA -0.275 3.863 4.120 0.030 0.000 0.248 139 V C 2.348 178.216 176.094 -0.377 0.000 1.053 139 V CA 1.736 63.904 62.300 -0.219 0.000 1.027 139 V CB -0.374 31.275 31.823 -0.289 0.000 0.646 139 V HN 0.325 nan 8.190 nan 0.000 0.447 140 L N -0.412 120.665 121.223 -0.243 0.000 2.046 140 L HA -0.188 4.170 4.340 0.030 0.000 0.208 140 L C 2.563 179.285 176.870 -0.246 0.000 1.077 140 L CA 1.798 56.501 54.840 -0.227 0.000 0.747 140 L CB -0.581 41.447 42.059 -0.052 0.000 0.896 140 L HN 0.268 nan 8.230 nan 0.000 0.432 141 K N 0.021 120.326 120.400 -0.157 0.000 2.217 141 K HA -0.148 4.190 4.320 0.030 0.000 0.202 141 K C 2.369 178.899 176.600 -0.116 0.000 1.051 141 K CA 1.260 57.489 56.287 -0.096 0.000 0.952 141 K CB 0.061 32.531 32.500 -0.050 0.000 0.736 141 K HN 0.361 nan 8.250 nan 0.000 0.453 142 S N 0.544 116.127 115.700 -0.194 0.000 2.370 142 S HA -0.198 4.290 4.470 0.030 0.000 0.226 142 S C 1.743 176.307 174.600 -0.061 0.000 1.033 142 S CA 1.597 59.718 58.200 -0.132 0.000 1.011 142 S CB -0.515 62.608 63.200 -0.127 0.000 0.852 142 S HN 0.665 nan 8.310 nan 0.000 0.457 143 H N -1.539 117.555 119.070 0.041 0.000 2.874 143 H HA 0.549 5.123 4.556 0.030 0.000 0.264 143 H C 1.535 176.884 175.328 0.035 0.000 1.007 143 H CA -0.204 55.871 56.048 0.044 0.000 1.207 143 H CB -0.626 29.173 29.762 0.063 0.000 1.487 143 H HN 0.495 nan 8.280 nan 0.000 0.505 144 G N 0.572 109.497 108.800 0.207 0.000 2.180 144 G HA2 -0.346 3.632 3.960 0.030 0.000 0.263 144 G HA3 -0.346 3.632 3.960 0.030 0.000 0.263 144 G C -0.034 174.984 174.900 0.196 0.000 0.989 144 G CA 0.601 45.794 45.100 0.155 0.000 0.692 144 G HN 0.613 nan 8.290 nan 0.000 0.526 145 Q N -0.594 119.433 119.800 0.379 0.000 2.212 145 Q HA 0.449 4.807 4.340 0.030 0.000 0.238 145 Q C 0.548 176.586 176.000 0.064 0.000 0.955 145 Q CA -0.637 55.241 55.803 0.125 0.000 0.906 145 Q CB 0.746 29.432 28.738 -0.086 0.000 1.215 145 Q HN 0.095 nan 8.270 nan 0.000 0.478 146 D N -0.243 120.109 120.400 -0.081 0.000 2.310 146 D HA -0.056 4.602 4.640 0.030 0.000 0.212 146 D C -0.498 175.464 176.300 -0.562 0.000 0.965 146 D CA 1.358 55.142 54.000 -0.359 0.000 0.879 146 D CB 0.149 40.598 40.800 -0.584 0.000 0.921 146 D HN 0.305 nan 8.370 nan 0.000 0.510 147 Y N -1.127 119.197 120.300 0.039 0.000 2.536 147 Y HA 0.310 4.879 4.550 0.031 0.000 0.347 147 Y C 1.139 177.103 175.900 0.106 0.000 1.000 147 Y CA -0.892 57.236 58.100 0.046 0.000 1.051 147 Y CB 1.355 39.820 38.460 0.010 0.000 1.259 147 Y HN -0.371 nan 8.280 nan 0.000 0.468 148 L N 0.742 122.156 121.223 0.320 0.000 2.012 148 L HA -0.052 4.306 4.340 0.030 0.000 0.210 148 L C -0.151 177.002 176.870 0.471 0.000 1.073 148 L CA 1.151 56.227 54.840 0.394 0.000 0.748 148 L CB -0.135 42.145 42.059 0.368 0.000 0.891 148 L HN 0.334 nan 8.230 nan 0.000 0.431 149 V N -1.099 118.996 119.914 0.300 0.000 2.638 149 V HA 0.533 4.670 4.120 0.030 0.000 0.306 149 V C 0.645 176.780 176.094 0.069 0.000 1.052 149 V CA -0.177 62.241 62.300 0.197 0.000 0.885 149 V CB 1.325 33.241 31.823 0.155 0.000 0.999 149 V HN 0.393 nan 8.190 nan 0.000 0.424 150 G N 4.369 113.180 108.800 0.019 0.000 2.166 150 G HA2 -0.334 3.644 3.960 0.030 0.000 0.260 150 G HA3 -0.334 3.644 3.960 0.030 0.000 0.260 150 G C 0.608 175.487 174.900 -0.035 0.000 0.986 150 G CA 0.821 45.912 45.100 -0.014 0.000 0.683 150 G HN 1.456 nan 8.290 nan 0.000 0.527 151 N N -1.247 117.429 118.700 -0.041 0.000 2.708 151 N HA -0.197 4.561 4.740 0.030 0.000 0.249 151 N C 0.214 175.727 175.510 0.006 0.000 1.097 151 N CA 2.569 55.633 53.050 0.023 0.000 0.710 151 N CB -0.885 37.598 38.487 -0.006 0.000 1.032 151 N HN 1.414 nan 8.380 nan 0.000 0.551 152 K N -1.440 118.864 120.400 -0.160 0.000 2.556 152 K HA 0.454 4.792 4.320 0.030 0.000 0.274 152 K C -0.798 175.337 176.600 -0.775 0.000 0.966 152 K CA -1.082 54.882 56.287 -0.539 0.000 0.865 152 K CB 0.762 33.095 32.500 -0.277 0.000 1.444 152 K HN -0.031 nan 8.250 nan 0.000 0.433 153 L N 2.493 123.068 121.223 -1.080 0.000 2.540 153 L HA 0.162 4.520 4.340 0.030 0.000 0.276 153 L C -0.467 176.268 176.870 -0.226 0.000 1.212 153 L CA 1.415 55.904 54.840 -0.584 0.000 0.893 153 L CB 0.448 42.302 42.059 -0.342 0.000 1.138 153 L HN 0.878 nan 8.230 nan 0.000 0.491 154 S N 4.088 119.732 115.700 -0.093 0.000 2.685 154 S HA 0.531 5.019 4.470 0.030 0.000 0.282 154 S C 0.764 175.305 174.600 -0.098 0.000 1.159 154 S CA -0.376 57.786 58.200 -0.063 0.000 0.833 154 S CB 1.183 64.378 63.200 -0.008 0.000 1.151 154 S HN 0.778 nan 8.310 nan 0.000 0.485 155 R N 0.267 120.661 120.500 -0.176 0.000 2.159 155 R HA -0.009 4.349 4.340 0.030 0.000 0.237 155 R C 1.950 177.979 176.300 -0.452 0.000 1.131 155 R CA 1.530 57.380 56.100 -0.416 0.000 0.982 155 R CB -1.137 28.867 30.300 -0.494 0.000 0.868 155 R HN 0.645 nan 8.270 nan 0.000 0.453 156 A N 2.193 124.935 122.820 -0.130 0.000 1.902 156 A HA -0.184 4.154 4.320 0.030 0.000 0.217 156 A C 1.647 179.222 177.584 -0.015 0.000 1.181 156 A CA 1.734 53.786 52.037 0.025 0.000 0.623 156 A CB -0.413 18.712 19.000 0.208 0.000 0.818 156 A HN 0.423 nan 8.150 nan 0.000 0.443 157 D N 0.197 120.602 120.400 0.009 0.000 2.117 157 D HA -0.137 4.521 4.640 0.030 0.000 0.197 157 D C 1.923 178.203 176.300 -0.033 0.000 0.987 157 D CA 1.223 55.237 54.000 0.024 0.000 0.829 157 D CB -0.299 40.589 40.800 0.147 0.000 0.961 157 D HN 0.344 nan 8.370 nan 0.000 0.460 158 I N 1.479 122.003 120.570 -0.077 0.000 2.163 158 I HA -0.210 3.978 4.170 0.030 0.000 0.240 158 I C 2.388 178.425 176.117 -0.134 0.000 1.081 158 I CA 1.326 62.588 61.300 -0.063 0.000 1.353 158 I CB -1.535 36.409 38.000 -0.094 0.000 1.054 158 I HN 0.077 nan 8.210 nan 0.000 0.407 159 H N 0.425 119.410 119.070 -0.141 0.000 2.319 159 H HA -0.163 4.410 4.556 0.029 0.000 0.299 159 H C 2.155 177.300 175.328 -0.306 0.000 1.092 159 H CA 1.345 57.261 56.048 -0.221 0.000 1.302 159 H CB -0.739 28.937 29.762 -0.143 0.000 1.373 159 H HN 0.176 nan 8.280 nan 0.000 0.497 160 L N 0.414 121.534 121.223 -0.171 0.000 2.017 160 L HA -0.118 4.240 4.340 0.030 0.000 0.208 160 L C 2.453 179.141 176.870 -0.302 0.000 1.073 160 L CA 1.165 55.814 54.840 -0.319 0.000 0.745 160 L CB -0.761 41.040 42.059 -0.430 0.000 0.894 160 L HN 0.008 nan 8.230 nan 0.000 0.432 161 V N -0.086 119.684 119.914 -0.240 0.000 2.343 161 V HA -0.296 3.842 4.120 0.030 0.000 0.247 161 V C 2.587 178.504 176.094 -0.295 0.000 1.051 161 V CA 1.887 64.084 62.300 -0.173 0.000 1.036 161 V CB -0.686 31.146 31.823 0.015 0.000 0.654 161 V HN 0.629 nan 8.190 nan 0.000 0.451 162 E N 0.086 119.824 120.200 -0.770 0.000 2.070 162 E HA -0.304 4.064 4.350 0.030 0.000 0.197 162 E C 2.205 178.204 176.600 -1.002 0.000 1.004 162 E CA 1.963 57.498 56.400 -1.442 0.000 0.805 162 E CB -0.193 28.400 29.700 -1.845 0.000 0.744 162 E HN 0.478 nan 8.360 nan 0.000 0.451 163 L N 0.913 121.767 121.223 -0.616 0.000 2.083 163 L HA -0.143 4.214 4.340 0.030 0.000 0.209 163 L C 2.219 178.977 176.870 -0.187 0.000 1.083 163 L CA 1.369 55.998 54.840 -0.351 0.000 0.752 163 L CB -0.245 41.705 42.059 -0.181 0.000 0.899 163 L HN 0.224 nan 8.230 nan 0.000 0.433 164 L N -1.913 119.194 121.223 -0.194 0.000 2.083 164 L HA -0.246 4.112 4.340 0.030 0.000 0.209 164 L C 2.418 179.203 176.870 -0.141 0.000 1.083 164 L CA 1.298 56.060 54.840 -0.129 0.000 0.752 164 L CB -0.823 41.083 42.059 -0.256 0.000 0.899 164 L HN 0.263 nan 8.230 nan 0.000 0.433 165 Y N -1.150 119.053 120.300 -0.161 0.000 2.224 165 Y HA -0.263 4.306 4.550 0.031 0.000 0.289 165 Y C 2.513 178.465 175.900 0.087 0.000 1.146 165 Y CA 1.511 59.583 58.100 -0.046 0.000 1.182 165 Y CB -0.448 37.991 38.460 -0.035 0.000 0.983 165 Y HN 0.065 nan 8.280 nan 0.000 0.524 166 Y N -1.506 118.890 120.300 0.159 0.000 2.200 166 Y HA -0.164 4.404 4.550 0.029 0.000 0.290 166 Y C 2.528 178.468 175.900 0.066 0.000 1.137 166 Y CA 0.318 58.475 58.100 0.095 0.000 1.163 166 Y CB -1.370 37.115 38.460 0.041 0.000 0.988 166 Y HN -0.115 nan 8.280 nan 0.000 0.518 167 V N 0.407 120.445 119.914 0.206 0.000 2.332 167 V HA -0.302 3.836 4.120 0.030 0.000 0.248 167 V C 2.366 178.537 176.094 0.128 0.000 1.055 167 V CA 2.184 64.566 62.300 0.137 0.000 1.038 167 V CB -0.602 31.325 31.823 0.173 0.000 0.651 167 V HN 0.411 nan 8.190 nan 0.000 0.450 168 E N 0.256 120.530 120.200 0.123 0.000 2.058 168 E HA -0.277 4.091 4.350 0.030 0.000 0.194 168 E C 2.176 178.843 176.600 0.111 0.000 0.997 168 E CA 1.722 58.179 56.400 0.095 0.000 0.801 168 E CB -0.122 29.602 29.700 0.040 0.000 0.746 168 E HN 0.719 nan 8.360 nan 0.000 0.450 169 E N 0.167 120.458 120.200 0.152 0.000 2.085 169 E HA -0.221 4.147 4.350 0.030 0.000 0.194 169 E C 2.180 178.836 176.600 0.093 0.000 0.994 169 E CA 1.099 57.581 56.400 0.136 0.000 0.801 169 E CB -0.097 29.707 29.700 0.174 0.000 0.743 169 E HN 0.235 nan 8.360 nan 0.000 0.453 170 L N 0.524 121.800 121.223 0.089 0.000 2.072 170 L HA -0.037 4.321 4.340 0.030 0.000 0.205 170 L C 0.200 177.099 176.870 0.047 0.000 1.079 170 L CA 1.304 56.177 54.840 0.056 0.000 0.752 170 L CB 0.562 42.647 42.059 0.043 0.000 0.906 170 L HN -0.043 nan 8.230 nan 0.000 0.436 171 D N -2.274 118.160 120.400 0.057 0.000 2.400 171 D HA 0.058 4.716 4.640 0.030 0.000 0.197 171 D C 0.528 176.871 176.300 0.071 0.000 1.295 171 D CA 0.648 54.680 54.000 0.053 0.000 0.878 171 D CB 0.977 41.800 40.800 0.039 0.000 1.659 171 D HN 0.118 nan 8.370 nan 0.000 0.546 172 S N 1.318 117.058 115.700 0.068 0.000 2.474 172 S HA -0.134 4.354 4.470 0.030 0.000 0.235 172 S C 1.712 176.363 174.600 0.084 0.000 0.997 172 S CA 1.223 59.466 58.200 0.072 0.000 0.949 172 S CB -0.155 63.079 63.200 0.056 0.000 0.766 172 S HN 0.392 nan 8.310 nan 0.000 0.517 173 S N 1.556 117.305 115.700 0.082 0.000 2.496 173 S HA 0.196 4.684 4.470 0.030 0.000 0.224 173 S C 1.690 176.373 174.600 0.139 0.000 0.996 173 S CA 0.105 58.358 58.200 0.088 0.000 0.927 173 S CB -0.751 62.487 63.200 0.063 0.000 0.774 173 S HN 0.514 nan 8.310 nan 0.000 0.524 174 L N 0.603 121.925 121.223 0.164 0.000 2.131 174 L HA 0.124 4.482 4.340 0.030 0.000 0.210 174 L C 2.430 179.600 176.870 0.500 0.000 1.092 174 L CA 1.229 56.209 54.840 0.232 0.000 0.759 174 L CB -0.369 41.746 42.059 0.092 0.000 0.903 174 L HN 0.366 nan 8.230 nan 0.000 0.435 175 I N -0.473 120.386 120.570 0.483 0.000 3.564 175 I HA -0.159 4.029 4.170 0.030 0.000 0.294 175 I C 2.393 178.719 176.117 0.348 0.000 1.289 175 I CA 0.466 62.057 61.300 0.486 0.000 1.325 175 I CB 0.117 38.224 38.000 0.179 0.000 1.039 175 I HN 0.301 nan 8.210 nan 0.000 0.474 176 S N 0.107 115.944 115.700 0.229 0.000 2.399 176 S HA -0.178 4.310 4.470 0.030 0.000 0.231 176 S C 1.854 176.453 174.600 -0.001 0.000 1.022 176 S CA 1.331 59.584 58.200 0.089 0.000 0.983 176 S CB -0.677 62.557 63.200 0.058 0.000 0.803 176 S HN 0.582 nan 8.310 nan 0.000 0.480 177 S N -0.044 115.592 115.700 -0.107 0.000 2.634 177 S HA 0.361 4.849 4.470 0.030 0.000 0.221 177 S C -0.261 173.942 174.600 -0.662 0.000 0.952 177 S CA -0.838 57.123 58.200 -0.399 0.000 0.930 177 S CB -0.743 62.151 63.200 -0.510 0.000 0.780 177 S HN 0.421 nan 8.310 nan 0.000 0.498 178 F N 2.205 122.159 119.950 0.006 0.000 2.453 178 F HA 0.443 4.988 4.527 0.030 0.000 0.358 178 F C -1.819 173.935 175.800 -0.076 0.000 1.129 178 F CA -2.394 55.582 58.000 -0.040 0.000 1.200 178 F CB 1.478 40.429 39.000 -0.081 0.000 1.431 178 F HN -0.007 nan 8.300 nan 0.000 0.503 179 P HA -0.157 nan 4.420 nan 0.000 0.217 179 P C 1.589 178.886 177.300 -0.004 0.000 1.150 179 P CA 1.424 64.526 63.100 0.003 0.000 0.832 179 P CB 0.538 32.229 31.700 -0.016 0.000 0.787 180 L N -1.329 119.898 121.223 0.007 0.000 2.156 180 L HA -0.075 4.282 4.340 0.030 0.000 0.208 180 L C 2.827 179.667 176.870 -0.050 0.000 1.095 180 L CA 0.871 55.701 54.840 -0.016 0.000 0.770 180 L CB -0.892 41.162 42.059 -0.007 0.000 0.914 180 L HN -0.112 nan 8.230 nan 0.000 0.439 181 L N -0.185 120.997 121.223 -0.069 0.000 2.046 181 L HA -0.209 4.149 4.340 0.030 0.000 0.208 181 L C 2.687 179.459 176.870 -0.163 0.000 1.077 181 L CA 1.413 56.147 54.840 -0.178 0.000 0.747 181 L CB -0.461 41.382 42.059 -0.361 0.000 0.896 181 L HN 0.235 nan 8.230 nan 0.000 0.432 182 K N 0.118 120.452 120.400 -0.109 0.000 2.063 182 K HA -0.176 4.161 4.320 0.030 0.000 0.208 182 K C 2.219 178.774 176.600 -0.075 0.000 1.048 182 K CA 1.494 57.728 56.287 -0.089 0.000 0.928 182 K CB -0.320 32.152 32.500 -0.047 0.000 0.713 182 K HN 0.286 nan 8.250 nan 0.000 0.442 183 A N 1.597 124.381 122.820 -0.061 0.000 1.902 183 A HA -0.155 4.183 4.320 0.030 0.000 0.217 183 A C 2.161 179.705 177.584 -0.068 0.000 1.181 183 A CA 1.180 53.185 52.037 -0.054 0.000 0.623 183 A CB -0.537 18.436 19.000 -0.045 0.000 0.818 183 A HN 0.251 nan 8.150 nan 0.000 0.443 184 L N -0.096 121.076 121.223 -0.084 0.000 2.046 184 L HA -0.138 4.220 4.340 0.030 0.000 0.208 184 L C 2.312 179.141 176.870 -0.069 0.000 1.077 184 L CA 2.600 57.385 54.840 -0.092 0.000 0.747 184 L CB -0.465 41.535 42.059 -0.099 0.000 0.896 184 L HN 0.438 nan 8.230 nan 0.000 0.432 185 K N -1.272 119.074 120.400 -0.089 0.000 2.032 185 K HA -0.199 4.138 4.320 0.030 0.000 0.209 185 K C 1.896 178.495 176.600 -0.002 0.000 1.048 185 K CA 2.155 58.398 56.287 -0.074 0.000 0.927 185 K CB -0.275 32.120 32.500 -0.175 0.000 0.712 185 K HN 0.433 nan 8.250 nan 0.000 0.441 186 T N 0.724 115.267 114.554 -0.019 0.000 2.674 186 T HA -0.124 4.244 4.350 0.030 0.000 0.265 186 T C 1.888 176.603 174.700 0.025 0.000 1.039 186 T CA 1.324 63.431 62.100 0.011 0.000 1.150 186 T CB -0.181 68.683 68.868 -0.007 0.000 0.864 186 T HN 0.308 nan 8.240 nan 0.000 0.427 187 R N 0.280 120.776 120.500 -0.006 0.000 2.083 187 R HA -0.040 4.318 4.340 0.030 0.000 0.237 187 R C 2.437 178.757 176.300 0.032 0.000 1.137 187 R CA 1.220 57.312 56.100 -0.014 0.000 0.951 187 R CB -0.438 29.808 30.300 -0.090 0.000 0.851 187 R HN 0.310 nan 8.270 nan 0.000 0.434 188 I N 0.684 121.285 120.570 0.052 0.000 2.226 188 I HA -0.187 4.001 4.170 0.030 0.000 0.245 188 I C 2.077 178.291 176.117 0.162 0.000 1.100 188 I CA 1.391 62.764 61.300 0.121 0.000 1.374 188 I CB -1.144 36.936 38.000 0.133 0.000 1.057 188 I HN 0.054 nan 8.210 nan 0.000 0.413 189 S N 0.620 116.430 115.700 0.183 0.000 2.442 189 S HA -0.108 4.380 4.470 0.030 0.000 0.236 189 S C 1.669 176.345 174.600 0.126 0.000 1.007 189 S CA 0.782 59.109 58.200 0.211 0.000 0.965 189 S CB -0.320 63.045 63.200 0.275 0.000 0.773 189 S HN 0.486 nan 8.310 nan 0.000 0.504 190 N N 0.657 119.414 118.700 0.094 0.000 2.353 190 N HA 0.170 4.928 4.740 0.030 0.000 0.185 190 N C -0.275 175.271 175.510 0.061 0.000 1.098 190 N CA -0.037 53.053 53.050 0.066 0.000 0.872 190 N CB 0.176 38.693 38.487 0.049 0.000 0.970 190 N HN 0.351 nan 8.380 nan 0.000 0.467 191 L N 2.263 123.531 121.223 0.076 0.000 2.540 191 L HA 0.024 4.382 4.340 0.030 0.000 0.276 191 L C -1.210 175.689 176.870 0.048 0.000 1.212 191 L CA -1.042 53.840 54.840 0.070 0.000 0.893 191 L CB 0.360 42.472 42.059 0.089 0.000 1.138 191 L HN -0.112 nan 8.230 nan 0.000 0.491 192 P HA -0.220 nan 4.420 nan 0.000 0.216 192 P C 1.604 178.911 177.300 0.012 0.000 1.157 192 P CA 1.842 64.954 63.100 0.020 0.000 0.880 192 P CB -0.040 31.668 31.700 0.014 0.000 0.791 193 T N -3.000 111.558 114.554 0.006 0.000 2.746 193 T HA -0.123 4.245 4.350 0.030 0.000 0.267 193 T C 1.808 176.507 174.700 -0.002 0.000 1.039 193 T CA 1.636 63.730 62.100 -0.010 0.000 1.142 193 T CB -1.539 67.308 68.868 -0.034 0.000 0.866 193 T HN -0.090 nan 8.240 nan 0.000 0.444 194 V N 1.778 121.699 119.914 0.012 0.000 2.379 194 V HA -0.032 4.106 4.120 0.030 0.000 0.245 194 V C 2.772 178.878 176.094 0.019 0.000 1.044 194 V CA 1.705 64.017 62.300 0.021 0.000 1.036 194 V CB -0.742 31.135 31.823 0.090 0.000 0.664 194 V HN 0.487 nan 8.190 nan 0.000 0.453 195 K N 0.806 121.223 120.400 0.028 0.000 2.063 195 K HA -0.276 4.062 4.320 0.030 0.000 0.208 195 K C 2.288 178.880 176.600 -0.014 0.000 1.048 195 K CA 2.053 58.348 56.287 0.014 0.000 0.928 195 K CB -0.193 32.321 32.500 0.024 0.000 0.713 195 K HN 0.411 nan 8.250 nan 0.000 0.442 196 K N -0.242 120.156 120.400 -0.003 0.000 2.026 196 K HA -0.198 4.140 4.320 0.030 0.000 0.208 196 K C 2.041 178.629 176.600 -0.019 0.000 1.048 196 K CA 1.634 57.914 56.287 -0.011 0.000 0.929 196 K CB -0.319 32.180 32.500 -0.001 0.000 0.713 196 K HN 0.149 nan 8.250 nan 0.000 0.439 197 F N 1.661 121.496 119.950 -0.192 0.000 2.202 197 F HA -0.114 4.432 4.527 0.031 0.000 0.301 197 F C 1.618 177.221 175.800 -0.329 0.000 1.082 197 F CA 1.265 59.094 58.000 -0.285 0.000 1.313 197 F CB -0.029 38.721 39.000 -0.416 0.000 1.024 197 F HN 0.007 nan 8.300 nan 0.000 0.495 198 L N -0.544 120.489 121.223 -0.315 0.000 2.395 198 L HA -0.036 4.322 4.340 0.030 0.000 0.218 198 L C 0.976 177.694 176.870 -0.253 0.000 1.130 198 L CA 0.253 54.870 54.840 -0.372 0.000 0.826 198 L CB -0.512 41.407 42.059 -0.235 0.000 0.941 198 L HN 0.053 nan 8.230 nan 0.000 0.451 199 Q N 0.413 120.105 119.800 -0.180 0.000 2.340 199 Q HA 0.175 4.533 4.340 0.030 0.000 0.249 199 Q C -2.069 173.845 176.000 -0.143 0.000 0.957 199 Q CA -2.054 53.675 55.803 -0.123 0.000 0.882 199 Q CB 0.303 28.995 28.738 -0.076 0.000 1.235 199 Q HN -0.077 nan 8.270 nan 0.000 0.439 200 P HA -0.118 nan 4.420 nan 0.000 0.263 200 P C 0.387 177.634 177.300 -0.088 0.000 1.175 200 P CA 1.327 64.373 63.100 -0.091 0.000 0.761 200 P CB 0.312 31.977 31.700 -0.058 0.000 0.794 201 G N 1.255 110.003 108.800 -0.088 0.000 2.194 201 G HA2 -0.227 3.751 3.960 0.030 0.000 0.236 201 G HA3 -0.227 3.751 3.960 0.030 0.000 0.236 201 G C 0.419 175.270 174.900 -0.082 0.000 0.987 201 G CA 0.228 45.285 45.100 -0.070 0.000 0.635 201 G HN 0.848 nan 8.290 nan 0.000 0.520 202 S N 0.322 115.945 115.700 -0.128 0.000 2.645 202 S HA 0.639 5.127 4.470 0.030 0.000 0.266 202 S C -0.887 173.651 174.600 -0.103 0.000 1.258 202 S CA -0.302 57.819 58.200 -0.130 0.000 0.990 202 S CB 1.703 64.767 63.200 -0.226 0.000 0.967 202 S HN -0.008 nan 8.310 nan 0.000 0.556 203 P HA 0.098 nan 4.420 nan 0.000 0.239 203 P C 0.178 177.556 177.300 0.131 0.000 1.184 203 P CA 0.160 63.348 63.100 0.147 0.000 0.760 203 P CB -0.047 31.818 31.700 0.275 0.000 0.884 204 R N 1.649 121.981 120.500 -0.279 0.000 2.484 204 R HA 0.035 4.393 4.340 0.030 0.000 0.293 204 R C 0.144 176.370 176.300 -0.124 0.000 1.023 204 R CA 0.222 56.038 56.100 -0.474 0.000 1.037 204 R CB 0.263 29.836 30.300 -1.212 0.000 0.951 204 R HN -0.091 nan 8.270 nan 0.000 0.418 205 K N 5.719 126.150 120.400 0.053 0.000 2.098 205 K HA 0.353 4.691 4.320 0.030 0.000 0.261 205 K C -2.163 174.474 176.600 0.062 0.000 0.987 205 K CA -1.892 54.438 56.287 0.073 0.000 0.916 205 K CB 1.117 33.701 32.500 0.139 0.000 1.039 205 K HN 0.539 nan 8.250 nan 0.000 0.455 206 P HA 0.266 nan 4.420 nan 0.000 0.276 206 P C -2.594 174.728 177.300 0.036 0.000 1.261 206 P CA -1.648 61.470 63.100 0.029 0.000 0.800 206 P CB -0.489 31.212 31.700 0.002 0.000 1.066 207 P HA 0.098 nan 4.420 nan 0.000 0.265 207 P C 0.165 177.458 177.300 -0.011 0.000 1.193 207 P CA 0.412 63.512 63.100 0.000 0.000 0.765 207 P CB 0.130 31.838 31.700 0.013 0.000 0.823 208 M N 3.720 123.304 119.600 -0.026 0.000 2.184 208 M HA 0.089 4.587 4.480 0.030 0.000 0.351 208 M C -0.112 176.172 176.300 -0.027 0.000 1.395 208 M CA -0.163 55.122 55.300 -0.024 0.000 1.117 208 M CB 0.110 32.696 32.600 -0.024 0.000 1.708 208 M HN 0.322 nan 8.290 nan 0.000 0.468 209 D N 3.816 124.199 120.400 -0.028 0.000 2.466 209 D HA 0.163 4.821 4.640 0.030 0.000 0.262 209 D C 0.507 176.789 176.300 -0.032 0.000 1.177 209 D CA -0.403 53.582 54.000 -0.025 0.000 1.035 209 D CB 0.470 41.257 40.800 -0.022 0.000 1.105 209 D HN 0.470 nan 8.370 nan 0.000 0.551 210 E N -0.411 119.774 120.200 -0.026 0.000 2.110 210 E HA -0.179 4.189 4.350 0.030 0.000 0.193 210 E C 1.597 178.175 176.600 -0.036 0.000 0.988 210 E CA 0.828 57.212 56.400 -0.027 0.000 0.804 210 E CB -0.152 29.537 29.700 -0.019 0.000 0.745 210 E HN 0.462 nan 8.360 nan 0.000 0.458 211 K N 0.741 121.120 120.400 -0.036 0.000 2.026 211 K HA -0.103 4.235 4.320 0.030 0.000 0.208 211 K C 2.297 178.859 176.600 -0.062 0.000 1.048 211 K CA 1.200 57.462 56.287 -0.042 0.000 0.929 211 K CB -0.256 32.222 32.500 -0.036 0.000 0.713 211 K HN 0.003 nan 8.250 nan 0.000 0.439 212 S N 0.944 116.603 115.700 -0.068 0.000 2.382 212 S HA -0.151 4.337 4.470 0.030 0.000 0.228 212 S C 1.979 176.494 174.600 -0.142 0.000 1.027 212 S CA 1.095 59.238 58.200 -0.096 0.000 0.991 212 S CB -0.233 62.921 63.200 -0.076 0.000 0.823 212 S HN 0.313 nan 8.310 nan 0.000 0.469 213 L N 1.967 123.125 121.223 -0.108 0.000 2.017 213 L HA 0.025 4.383 4.340 0.030 0.000 0.208 213 L C 2.314 179.114 176.870 -0.117 0.000 1.073 213 L CA 2.405 57.177 54.840 -0.113 0.000 0.745 213 L CB -1.069 40.955 42.059 -0.058 0.000 0.894 213 L HN 0.290 nan 8.230 nan 0.000 0.432 214 E N -0.249 119.903 120.200 -0.081 0.000 2.106 214 E HA -0.244 4.124 4.350 0.030 0.000 0.192 214 E C 2.167 178.713 176.600 -0.090 0.000 0.984 214 E CA 1.411 57.776 56.400 -0.059 0.000 0.806 214 E CB -0.241 29.437 29.700 -0.036 0.000 0.750 214 E HN 0.598 nan 8.360 nan 0.000 0.458 215 E N -0.540 119.590 120.200 -0.118 0.000 2.110 215 E HA -0.222 4.145 4.350 0.030 0.000 0.193 215 E C 1.844 178.315 176.600 -0.215 0.000 0.988 215 E CA 1.057 57.382 56.400 -0.126 0.000 0.804 215 E CB -0.157 29.482 29.700 -0.101 0.000 0.745 215 E HN 0.340 nan 8.360 nan 0.000 0.458 216 A N 1.313 123.884 122.820 -0.415 0.000 1.898 216 A HA -0.151 4.187 4.320 0.030 0.000 0.216 216 A C 2.146 179.472 177.584 -0.431 0.000 1.181 216 A CA 1.167 52.688 52.037 -0.859 0.000 0.620 216 A CB -0.390 17.833 19.000 -1.295 0.000 0.819 216 A HN 0.149 nan 8.150 nan 0.000 0.442 217 R N -0.634 119.780 120.500 -0.143 0.000 2.083 217 R HA -0.145 4.213 4.340 0.030 0.000 0.237 217 R C 2.144 178.438 176.300 -0.010 0.000 1.137 217 R CA 1.720 57.861 56.100 0.067 0.000 0.951 217 R CB -0.273 30.093 30.300 0.110 0.000 0.851 217 R HN 0.288 nan 8.270 nan 0.000 0.434 218 K N 0.465 120.831 120.400 -0.057 0.000 2.097 218 K HA -0.058 4.279 4.320 0.030 0.000 0.206 218 K C 1.859 178.399 176.600 -0.101 0.000 1.049 218 K CA 1.449 57.704 56.287 -0.054 0.000 0.933 218 K CB -0.317 32.156 32.500 -0.046 0.000 0.717 218 K HN 0.191 nan 8.250 nan 0.000 0.442 219 A N -0.521 122.196 122.820 -0.172 0.000 1.930 219 A HA -0.083 4.255 4.320 0.030 0.000 0.217 219 A C 1.536 178.934 177.584 -0.310 0.000 1.175 219 A CA 1.139 53.044 52.037 -0.221 0.000 0.627 219 A CB -0.561 18.338 19.000 -0.169 0.000 0.815 219 A HN 0.258 nan 8.150 nan 0.000 0.443 220 F N 0.330 120.122 119.950 -0.264 0.000 2.811 220 F HA 0.123 4.667 4.527 0.029 0.000 0.301 220 F C 1.203 176.637 175.800 -0.610 0.000 1.151 220 F CA 0.392 58.020 58.000 -0.620 0.000 1.412 220 F CB -0.444 37.736 39.000 -1.367 0.000 1.113 220 F HN 0.403 nan 8.300 nan 0.000 0.579 221 R N -1.149 119.260 120.500 -0.152 0.000 3.184 221 R HA -0.261 4.097 4.340 0.030 0.000 0.242 221 R C -0.898 175.470 176.300 0.113 0.000 0.907 221 R CA 0.196 56.283 56.100 -0.021 0.000 0.618 221 R CB -3.146 27.160 30.300 0.009 0.000 1.016 221 R HN 0.053 nan 8.270 nan 0.000 0.469 222 F N 0.000 120.024 119.950 0.123 0.000 2.286 222 F HA 0.000 4.545 4.527 0.030 0.000 0.279 222 F CA 0.000 58.051 58.000 0.085 0.000 1.383 222 F CB 0.000 39.056 39.000 0.093 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574