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 3hlr_1_A DATA FIRST_RESID 2 DATA SEQUENCE RQKWEWKVGT GLNGFGSVLN DLTNGGTKLT ITVTGNKPIL LGRTKEAFAT DATA SEQUENCE PVXXXXDGIP HIAFTDYEGA SVELRNPDGE TEKGLAYFVL PMKNAEGTKV DATA SEQUENCE GSVKVNASYA GALGRGGVTS ADGELMSLFA EGSHAIFYGG LPTNVKNSEL DATA SEQUENCE KGGSAAAART ELFGSLSKND ILGQIQRVNA NITSLVNVPG SFNENMAYTD DATA SEQUENCE GSVVSVAYAL GIANGQTIEA TFNQAVTTST QWSAPLNVAI TYYXXXXXXX DATA SEQUENCE XXGWMTGDFN GSVDIGGSIT A 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.227 176.300 -0.122 0.000 0.893 2 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 2 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 3 Q N 1.729 121.472 119.800 -0.095 0.000 2.030 3 Q HA -0.144 4.191 4.340 -0.008 0.000 0.204 3 Q C 0.620 176.546 176.000 -0.125 0.000 0.986 3 Q CA 2.109 57.876 55.803 -0.060 0.000 0.843 3 Q CB 0.251 28.983 28.738 -0.010 0.000 0.904 3 Q HN 0.078 nan 8.270 nan 0.000 0.420 4 K N -3.372 116.876 120.400 -0.253 0.000 6.888 4 K HA -0.205 4.110 4.320 -0.008 0.000 0.474 4 K C -0.386 175.909 176.600 -0.509 0.000 0.356 4 K CA 1.975 57.931 56.287 -0.552 0.000 1.962 4 K CB -1.716 30.374 32.500 -0.683 0.000 0.628 4 K HN 0.334 nan 8.250 nan 0.000 0.782 5 W N 1.512 122.763 121.300 -0.082 0.000 2.594 5 W HA 0.566 5.221 4.660 -0.009 0.000 0.365 5 W C 0.013 176.556 176.519 0.039 0.000 1.196 5 W CA -0.461 56.909 57.345 0.042 0.000 1.258 5 W CB 1.142 30.794 29.460 0.321 0.000 1.405 5 W HN -0.007 nan 8.180 nan 0.000 0.640 6 E N 0.319 120.636 120.200 0.195 0.000 2.321 6 E HA 0.276 4.621 4.350 -0.008 0.000 0.281 6 E C -1.742 174.882 176.600 0.039 0.000 0.910 6 E CA -0.760 55.772 56.400 0.220 0.000 0.770 6 E CB 1.824 31.642 29.700 0.198 0.000 1.225 6 E HN 0.284 nan 8.360 nan 0.000 0.417 7 W N 1.575 122.995 121.300 0.201 0.000 2.975 7 W HA 0.600 5.254 4.660 -0.011 0.000 0.342 7 W C -0.437 175.582 176.519 -0.834 0.000 1.168 7 W CA -0.675 56.458 57.345 -0.354 0.000 1.141 7 W CB 1.922 30.864 29.460 -0.863 0.000 1.445 7 W HN 0.216 nan 8.180 nan 0.000 0.560 8 K N 1.004 120.968 120.400 -0.727 0.000 2.557 8 K HA 0.562 4.877 4.320 -0.008 0.000 0.261 8 K C -1.452 174.965 176.600 -0.304 0.000 0.932 8 K CA -0.696 55.181 56.287 -0.685 0.000 0.829 8 K CB 2.022 33.737 32.500 -1.309 0.000 1.358 8 K HN 0.427 nan 8.250 nan 0.000 0.430 9 V N 0.006 119.896 119.914 -0.040 0.000 2.732 9 V HA 0.798 4.913 4.120 -0.008 0.000 0.310 9 V C 0.474 176.572 176.094 0.008 0.000 1.053 9 V CA -0.488 61.847 62.300 0.059 0.000 0.957 9 V CB 1.386 33.316 31.823 0.178 0.000 1.018 9 V HN 0.804 nan 8.190 nan 0.000 0.452 10 G N 1.240 110.062 108.800 0.037 0.000 2.569 10 G HA2 0.469 4.424 3.960 -0.008 0.000 0.249 10 G HA3 0.469 4.424 3.960 -0.008 0.000 0.249 10 G C 0.620 175.539 174.900 0.033 0.000 1.216 10 G CA 0.273 45.395 45.100 0.038 0.000 0.845 10 G HN 1.561 nan 8.290 nan 0.000 0.568 11 T N -2.549 112.015 114.554 0.017 0.000 3.087 11 T HA 0.252 4.597 4.350 -0.008 0.000 0.283 11 T C 1.342 176.023 174.700 -0.033 0.000 0.956 11 T CA 0.623 62.721 62.100 -0.003 0.000 0.894 11 T CB 0.720 69.585 68.868 -0.006 0.000 1.160 11 T HN 0.729 nan 8.240 nan 0.000 0.532 12 G N 1.127 109.909 108.800 -0.030 0.000 3.702 12 G HA2 0.490 4.445 3.960 -0.008 0.000 0.288 12 G HA3 0.490 4.445 3.960 -0.008 0.000 0.288 12 G C 0.567 175.353 174.900 -0.190 0.000 1.193 12 G CA -0.303 44.741 45.100 -0.093 0.000 0.952 12 G HN 0.522 nan 8.290 nan 0.000 0.544 13 L N 0.170 121.307 121.223 -0.144 0.000 2.959 13 L HA 0.208 4.543 4.340 -0.008 0.000 0.259 13 L C 1.391 178.155 176.870 -0.177 0.000 1.185 13 L CA -0.161 54.613 54.840 -0.110 0.000 0.998 13 L CB 0.440 42.601 42.059 0.170 0.000 1.337 13 L HN 0.208 nan 8.230 nan 0.000 0.555 14 N N -0.835 117.702 118.700 -0.271 0.000 2.220 14 N HA 0.042 4.777 4.740 -0.008 0.000 0.195 14 N C 1.164 176.505 175.510 -0.282 0.000 1.123 14 N CA 0.446 53.357 53.050 -0.231 0.000 0.874 14 N CB 0.160 38.553 38.487 -0.156 0.000 0.995 14 N HN 0.020 nan 8.380 nan 0.000 0.498 15 G N -0.204 108.361 108.800 -0.391 0.000 3.820 15 G HA2 0.275 4.230 3.960 -0.008 0.000 0.293 15 G HA3 0.275 4.230 3.960 -0.008 0.000 0.293 15 G C -0.852 173.901 174.900 -0.246 0.000 1.152 15 G CA -0.516 44.419 45.100 -0.275 0.000 0.921 15 G HN 0.034 nan 8.290 nan 0.000 0.544 16 F N 1.157 121.092 119.950 -0.024 0.000 2.484 16 F HA 0.493 5.019 4.527 -0.002 0.000 0.360 16 F C 1.121 176.970 175.800 0.081 0.000 1.101 16 F CA -0.216 57.821 58.000 0.062 0.000 1.251 16 F CB 1.368 40.466 39.000 0.163 0.000 1.132 16 F HN 0.100 nan 8.300 nan 0.000 0.570 17 G N 0.777 109.748 108.800 0.286 0.000 2.453 17 G HA2 0.662 4.617 3.960 -0.008 0.000 0.323 17 G HA3 0.662 4.617 3.960 -0.008 0.000 0.323 17 G C -1.352 173.664 174.900 0.194 0.000 1.198 17 G CA -0.573 44.642 45.100 0.192 0.000 0.959 17 G HN 0.877 nan 8.290 nan 0.000 0.482 18 S N -1.474 114.320 115.700 0.157 0.000 2.597 18 S HA 0.665 5.130 4.470 -0.008 0.000 0.274 18 S C -0.837 173.815 174.600 0.088 0.000 1.132 18 S CA -0.259 58.015 58.200 0.124 0.000 0.835 18 S CB 1.110 64.399 63.200 0.148 0.000 1.092 18 S HN 1.895 nan 8.310 nan 0.000 0.457 19 V N 0.021 119.968 119.914 0.055 0.000 3.046 19 V HA 0.624 4.739 4.120 -0.008 0.000 0.316 19 V C 1.265 177.365 176.094 0.011 0.000 1.104 19 V CA -1.211 61.108 62.300 0.031 0.000 1.006 19 V CB 0.910 32.748 31.823 0.024 0.000 1.058 19 V HN 0.993 nan 8.190 nan 0.000 0.440 20 L N 0.519 121.740 121.223 -0.005 0.000 2.043 20 L HA -0.156 4.179 4.340 -0.008 0.000 0.212 20 L C 2.482 179.339 176.870 -0.022 0.000 1.075 20 L CA 2.451 57.276 54.840 -0.025 0.000 0.752 20 L CB -0.572 41.469 42.059 -0.029 0.000 0.891 20 L HN 0.978 nan 8.230 nan 0.000 0.432 21 N N -0.062 118.631 118.700 -0.011 0.000 2.443 21 N HA -0.181 4.554 4.740 -0.008 0.000 0.184 21 N C 1.285 176.791 175.510 -0.008 0.000 1.037 21 N CA 0.944 53.988 53.050 -0.009 0.000 0.896 21 N CB -0.047 38.438 38.487 -0.004 0.000 0.959 21 N HN 0.248 nan 8.380 nan 0.000 0.442 22 D N -0.317 120.081 120.400 -0.003 0.000 2.219 22 D HA -0.052 4.583 4.640 -0.008 0.000 0.205 22 D C 0.116 176.410 176.300 -0.010 0.000 0.970 22 D CA 0.513 54.512 54.000 -0.001 0.000 0.851 22 D CB -0.091 40.716 40.800 0.012 0.000 0.943 22 D HN 0.262 nan 8.370 nan 0.000 0.488 23 L N 0.865 122.077 121.223 -0.018 0.000 2.426 23 L HA 0.186 4.521 4.340 -0.008 0.000 0.271 23 L C 1.225 178.083 176.870 -0.019 0.000 1.169 23 L CA 0.127 54.954 54.840 -0.021 0.000 0.836 23 L CB 1.053 43.087 42.059 -0.042 0.000 1.112 23 L HN -0.027 nan 8.230 nan 0.000 0.465 24 T N -1.396 113.149 114.554 -0.015 0.000 2.870 24 T HA 0.402 4.747 4.350 -0.008 0.000 0.277 24 T C 0.189 174.882 174.700 -0.012 0.000 1.000 24 T CA -0.819 61.272 62.100 -0.016 0.000 0.982 24 T CB 0.785 69.640 68.868 -0.021 0.000 1.249 24 T HN 0.670 nan 8.240 nan 0.000 0.589 25 N N 0.352 119.043 118.700 -0.014 0.000 2.725 25 N HA -0.153 4.582 4.740 -0.008 0.000 0.251 25 N C 0.631 176.137 175.510 -0.007 0.000 1.031 25 N CA 0.280 53.323 53.050 -0.012 0.000 0.720 25 N CB -1.612 36.867 38.487 -0.012 0.000 0.930 25 N HN 1.532 nan 8.380 nan 0.000 0.543 26 G N -0.746 108.047 108.800 -0.011 0.000 2.272 26 G HA2 0.009 3.964 3.960 -0.008 0.000 0.280 26 G HA3 0.009 3.964 3.960 -0.008 0.000 0.280 26 G C 0.912 175.802 174.900 -0.017 0.000 1.067 26 G CA 0.551 45.644 45.100 -0.012 0.000 0.902 26 G HN 1.556 nan 8.290 nan 0.000 0.500 27 G N -1.520 107.266 108.800 -0.023 0.000 2.273 27 G HA2 0.014 3.969 3.960 -0.008 0.000 0.280 27 G HA3 0.014 3.969 3.960 -0.008 0.000 0.280 27 G C 1.127 176.004 174.900 -0.037 0.000 1.047 27 G CA 1.764 46.838 45.100 -0.044 0.000 0.869 27 G HN 2.310 nan 8.290 nan 0.000 0.502 28 T N -4.024 110.543 114.554 0.021 0.000 2.964 28 T HA 0.441 4.786 4.350 -0.008 0.000 0.249 28 T C 0.808 175.620 174.700 0.186 0.000 1.000 28 T CA 0.948 63.116 62.100 0.114 0.000 0.992 28 T CB 0.643 69.557 68.868 0.077 0.000 1.087 28 T HN 0.419 nan 8.240 nan 0.000 0.489 29 K N 1.426 121.869 120.400 0.072 0.000 2.185 29 K HA 0.671 4.986 4.320 -0.008 0.000 0.269 29 K C -1.562 175.047 176.600 0.014 0.000 0.987 29 K CA -1.279 55.022 56.287 0.022 0.000 0.865 29 K CB 1.316 33.800 32.500 -0.027 0.000 1.090 29 K HN 0.270 nan 8.250 nan 0.000 0.450 30 L N 3.225 124.434 121.223 -0.023 0.000 2.441 30 L HA 0.506 4.841 4.340 -0.008 0.000 0.270 30 L C -1.361 175.434 176.870 -0.125 0.000 0.973 30 L CA 0.093 54.905 54.840 -0.046 0.000 0.842 30 L CB 2.111 44.173 42.059 0.004 0.000 1.239 30 L HN 0.650 nan 8.230 nan 0.000 0.406 31 T N 6.675 121.171 114.554 -0.096 0.000 2.756 31 T HA 0.588 4.933 4.350 -0.008 0.000 0.290 31 T C 0.003 174.645 174.700 -0.096 0.000 0.985 31 T CA -0.025 62.006 62.100 -0.115 0.000 0.955 31 T CB 0.401 69.214 68.868 -0.092 0.000 0.930 31 T HN 0.428 nan 8.240 nan 0.000 0.451 32 I N 3.161 123.648 120.570 -0.138 0.000 2.321 32 I HA 0.240 4.405 4.170 -0.008 0.000 0.291 32 I C 0.552 176.597 176.117 -0.121 0.000 0.998 32 I CA -0.560 60.664 61.300 -0.128 0.000 1.227 32 I CB 1.401 39.258 38.000 -0.238 0.000 1.368 32 I HN 0.444 nan 8.210 nan 0.000 0.466 33 T N 6.140 120.664 114.554 -0.050 0.000 2.728 33 T HA 0.254 4.599 4.350 -0.008 0.000 0.296 33 T C 0.128 174.842 174.700 0.024 0.000 0.940 33 T CA -0.377 61.711 62.100 -0.021 0.000 1.013 33 T CB 0.792 69.660 68.868 0.000 0.000 0.912 33 T HN 0.180 nan 8.240 nan 0.000 0.484 34 V N 5.485 125.419 119.914 0.032 0.000 2.508 34 V HA 0.295 4.410 4.120 -0.008 0.000 0.281 34 V C 1.017 177.190 176.094 0.131 0.000 1.041 34 V CA -0.554 61.826 62.300 0.133 0.000 1.016 34 V CB 0.649 32.564 31.823 0.154 0.000 0.984 34 V HN 1.031 nan 8.190 nan 0.000 0.478 35 T N 1.836 116.483 114.554 0.156 0.000 2.824 35 T HA 0.784 5.129 4.350 -0.008 0.000 0.280 35 T C 0.231 174.992 174.700 0.102 0.000 0.995 35 T CA 0.147 62.310 62.100 0.105 0.000 1.009 35 T CB 1.419 70.338 68.868 0.085 0.000 0.955 35 T HN 1.793 nan 8.240 nan 0.000 0.452 36 G N 2.298 111.138 108.800 0.067 0.000 2.710 36 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.668 36 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.668 36 G C -1.150 173.786 174.900 0.060 0.000 1.320 36 G CA -1.049 44.080 45.100 0.048 0.000 0.860 36 G HN 0.938 nan 8.290 nan 0.000 0.538 37 N N 1.134 119.845 118.700 0.018 0.000 2.564 37 N HA 0.350 5.085 4.740 -0.008 0.000 0.248 37 N C -0.495 175.125 175.510 0.183 0.000 0.986 37 N CA -0.282 52.776 53.050 0.013 0.000 0.921 37 N CB 1.458 39.712 38.487 -0.389 0.000 1.136 37 N HN 0.540 nan 8.380 nan 0.000 0.509 38 K N 2.593 123.202 120.400 0.348 0.000 2.240 38 K HA 0.371 4.686 4.320 -0.008 0.000 0.271 38 K C -2.347 174.464 176.600 0.353 0.000 1.018 38 K CA -1.575 54.889 56.287 0.296 0.000 0.874 38 K CB 1.719 34.355 32.500 0.226 0.000 1.098 38 K HN 0.273 nan 8.250 nan 0.000 0.458 39 P HA 0.086 nan 4.420 nan 0.000 0.271 39 P C -0.026 177.335 177.300 0.102 0.000 1.216 39 P CA 0.010 63.223 63.100 0.188 0.000 0.776 39 P CB 1.012 32.818 31.700 0.178 0.000 0.881 40 I N 1.361 121.960 120.570 0.048 0.000 3.136 40 I HA 0.134 4.298 4.170 -0.008 0.000 0.262 40 I C 0.655 176.830 176.117 0.096 0.000 1.132 40 I CA 0.546 61.895 61.300 0.082 0.000 1.450 40 I CB 0.185 38.234 38.000 0.083 0.000 1.315 40 I HN 0.187 nan 8.210 nan 0.000 0.460 41 L N 1.378 122.668 121.223 0.113 0.000 2.470 41 L HA 0.590 4.925 4.340 -0.008 0.000 0.268 41 L C -1.555 175.441 176.870 0.210 0.000 0.964 41 L CA -0.352 54.604 54.840 0.192 0.000 0.839 41 L CB 1.778 44.039 42.059 0.336 0.000 1.276 41 L HN -0.081 nan 8.230 nan 0.000 0.403 42 L N 4.403 125.712 121.223 0.144 0.000 2.365 42 L HA 0.937 5.272 4.340 -0.008 0.000 0.273 42 L C 0.126 177.121 176.870 0.209 0.000 1.000 42 L CA -0.635 54.302 54.840 0.161 0.000 0.819 42 L CB 2.091 44.176 42.059 0.043 0.000 1.284 42 L HN 0.784 nan 8.230 nan 0.000 0.418 43 G N 2.077 110.960 108.800 0.138 0.000 2.571 43 G HA2 0.844 4.799 3.960 -0.008 0.000 0.304 43 G HA3 0.844 4.799 3.960 -0.008 0.000 0.304 43 G C -1.536 173.328 174.900 -0.060 0.000 1.314 43 G CA -0.589 44.216 45.100 -0.492 0.000 0.975 43 G HN 0.711 nan 8.290 nan 0.000 0.485 44 R N -0.797 119.674 120.500 -0.048 0.000 2.664 44 R HA 0.606 4.941 4.340 -0.008 0.000 0.266 44 R C -0.808 175.456 176.300 -0.061 0.000 1.046 44 R CA -0.882 55.230 56.100 0.020 0.000 0.885 44 R CB 0.745 30.941 30.300 -0.173 0.000 1.254 44 R HN 0.621 nan 8.270 nan 0.000 0.465 45 T N -0.326 114.083 114.554 -0.241 0.000 2.851 45 T HA 0.278 4.623 4.350 -0.008 0.000 0.298 45 T C 1.601 176.139 174.700 -0.269 0.000 0.977 45 T CA -0.066 61.760 62.100 -0.457 0.000 1.126 45 T CB 1.579 70.221 68.868 -0.377 0.000 0.916 45 T HN 0.851 nan 8.240 nan 0.000 0.529 46 K N 2.045 122.288 120.400 -0.261 0.000 2.009 46 K HA -0.060 4.255 4.320 -0.008 0.000 0.210 46 K C 1.124 177.634 176.600 -0.150 0.000 1.049 46 K CA 1.425 57.600 56.287 -0.186 0.000 0.929 46 K CB -0.523 31.882 32.500 -0.158 0.000 0.714 46 K HN 0.776 nan 8.250 nan 0.000 0.440 47 E N -2.727 117.399 120.200 -0.124 0.000 2.445 47 E HA 0.684 5.029 4.350 -0.008 0.000 0.273 47 E C -1.199 175.420 176.600 0.031 0.000 0.961 47 E CA -0.354 56.012 56.400 -0.058 0.000 0.807 47 E CB 1.910 31.584 29.700 -0.043 0.000 1.362 47 E HN 0.442 nan 8.360 nan 0.000 0.453 48 A N 0.800 123.632 122.820 0.019 0.000 2.386 48 A HA 0.579 4.894 4.320 -0.008 0.000 0.248 48 A C -0.477 177.202 177.584 0.159 0.000 1.082 48 A CA 0.064 52.108 52.037 0.013 0.000 0.789 48 A CB -0.276 18.687 19.000 -0.061 0.000 1.025 48 A HN 0.445 nan 8.150 nan 0.000 0.490 49 F N -1.792 118.091 119.950 -0.111 0.000 2.686 49 F HA 0.753 5.275 4.527 -0.009 0.000 0.311 49 F C 0.267 176.046 175.800 -0.035 0.000 1.128 49 F CA -0.873 57.080 58.000 -0.078 0.000 0.946 49 F CB 0.789 39.730 39.000 -0.098 0.000 1.336 49 F HN 0.798 nan 8.300 nan 0.000 0.457 50 A N 0.181 123.068 122.820 0.113 0.000 2.407 50 A HA 0.558 4.873 4.320 -0.008 0.000 0.257 50 A C 0.203 177.789 177.584 0.003 0.000 1.131 50 A CA 0.684 52.745 52.037 0.041 0.000 0.803 50 A CB -0.882 18.166 19.000 0.080 0.000 1.083 50 A HN 1.827 nan 8.150 nan 0.000 0.512 51 T N 0.891 115.462 114.554 0.027 0.000 3.313 51 T HA 0.638 4.983 4.350 -0.008 0.000 0.333 51 T C -2.883 171.842 174.700 0.043 0.000 0.904 51 T CA -1.166 60.952 62.100 0.030 0.000 1.079 51 T CB 1.147 70.034 68.868 0.032 0.000 1.017 51 T HN 0.435 nan 8.240 nan 0.000 0.471 52 P HA 0.849 nan 4.420 nan 0.000 0.317 52 P C -0.635 176.718 177.300 0.088 0.000 1.301 52 P CA -0.865 62.282 63.100 0.079 0.000 0.799 52 P CB 1.716 33.460 31.700 0.074 0.000 1.344 59 G N 0.087 109.010 108.800 0.204 0.000 2.436 59 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.205 59 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.205 59 G C -1.113 174.063 174.900 0.461 0.000 1.188 59 G CA -0.138 45.167 45.100 0.342 0.000 1.267 59 G HN 0.481 nan 8.290 nan 0.000 0.536 60 I N 3.446 124.234 120.570 0.363 0.000 2.363 60 I HA 0.320 4.485 4.170 -0.008 0.000 0.292 60 I C -2.217 174.033 176.117 0.222 0.000 1.075 60 I CA -1.708 59.754 61.300 0.270 0.000 1.333 60 I CB 0.427 38.571 38.000 0.241 0.000 1.415 60 I HN 0.073 nan 8.210 nan 0.000 0.502 61 P HA 0.158 nan 4.420 nan 0.000 0.271 61 P C -0.707 176.594 177.300 0.003 0.000 1.220 61 P CA 0.312 63.267 63.100 -0.243 0.000 0.768 61 P CB 0.319 31.808 31.700 -0.352 0.000 0.848 62 H N 2.511 121.338 119.070 -0.404 0.000 2.547 62 H HA 0.424 4.976 4.556 -0.007 0.000 0.342 62 H C -0.169 174.872 175.328 -0.478 0.000 1.048 62 H CA -0.829 55.042 56.048 -0.295 0.000 1.204 62 H CB 1.418 31.085 29.762 -0.158 0.000 1.493 62 H HN 0.263 nan 8.280 nan 0.000 0.511 63 I N 2.637 122.945 120.570 -0.437 0.000 2.336 63 I HA 0.445 4.610 4.170 -0.008 0.000 0.292 63 I C -0.146 175.528 176.117 -0.740 0.000 0.991 63 I CA -0.431 60.455 61.300 -0.689 0.000 1.227 63 I CB 1.448 38.984 38.000 -0.775 0.000 1.366 63 I HN 0.534 nan 8.210 nan 0.000 0.466 64 A N 6.780 129.123 122.820 -0.795 0.000 2.381 64 A HA 0.814 5.129 4.320 -0.008 0.000 0.299 64 A C -1.191 175.985 177.584 -0.680 0.000 1.049 64 A CA -0.356 51.301 52.037 -0.633 0.000 0.715 64 A CB 0.687 19.479 19.000 -0.347 0.000 1.222 64 A HN 0.492 nan 8.150 nan 0.000 0.428 65 F N 1.209 121.032 119.950 -0.212 0.000 2.458 65 F HA 0.762 5.287 4.527 -0.004 0.000 0.330 65 F C 0.989 176.694 175.800 -0.158 0.000 1.082 65 F CA -0.074 57.802 58.000 -0.207 0.000 0.995 65 F CB 2.576 41.407 39.000 -0.281 0.000 1.170 65 F HN 0.644 nan 8.300 nan 0.000 0.478 66 T N -1.945 112.644 114.554 0.059 0.000 2.841 66 T HA 0.595 4.940 4.350 -0.008 0.000 0.296 66 T C -1.091 173.620 174.700 0.018 0.000 1.166 66 T CA -1.044 61.062 62.100 0.010 0.000 1.007 66 T CB 2.042 70.894 68.868 -0.027 0.000 1.253 66 T HN 0.481 nan 8.240 nan 0.000 0.511 67 D N -0.389 120.009 120.400 -0.004 0.000 2.529 67 D HA 0.193 4.828 4.640 -0.008 0.000 0.273 67 D C 1.218 177.525 176.300 0.013 0.000 1.197 67 D CA -1.011 52.997 54.000 0.014 0.000 1.070 67 D CB 0.018 40.798 40.800 -0.034 0.000 1.134 67 D HN 0.732 nan 8.370 nan 0.000 0.590 68 Y N -1.936 118.382 120.300 0.030 0.000 2.574 68 Y HA 0.142 4.686 4.550 -0.010 0.000 0.294 68 Y C 1.052 176.961 175.900 0.015 0.000 1.142 68 Y CA 0.752 58.865 58.100 0.022 0.000 1.314 68 Y CB -0.340 38.139 38.460 0.031 0.000 0.991 68 Y HN 0.341 nan 8.280 nan 0.000 0.555 69 E N 0.280 120.178 120.200 -0.503 0.000 2.465 69 E HA 0.220 4.565 4.350 -0.008 0.000 0.195 69 E C 1.434 177.936 176.600 -0.163 0.000 1.028 69 E CA 0.276 56.460 56.400 -0.360 0.000 0.899 69 E CB 0.190 29.603 29.700 -0.478 0.000 1.032 69 E HN 0.711 nan 8.360 nan 0.000 0.468 70 G N 1.328 110.063 108.800 -0.109 0.000 2.184 70 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.264 70 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.264 70 G C 0.412 175.272 174.900 -0.067 0.000 0.975 70 G CA 0.194 45.253 45.100 -0.068 0.000 0.642 70 G HN 0.463 nan 8.290 nan 0.000 0.536 71 A N 0.015 122.785 122.820 -0.084 0.000 2.322 71 A HA 0.782 5.097 4.320 -0.008 0.000 0.269 71 A C 0.909 178.467 177.584 -0.043 0.000 1.094 71 A CA 1.002 53.001 52.037 -0.064 0.000 0.807 71 A CB 0.822 19.778 19.000 -0.073 0.000 1.047 71 A HN 1.657 nan 8.150 nan 0.000 0.487 72 S N 0.245 115.925 115.700 -0.033 0.000 2.579 72 S HA 0.385 4.850 4.470 -0.008 0.000 0.275 72 S C -0.332 174.266 174.600 -0.003 0.000 1.345 72 S CA -0.196 57.991 58.200 -0.022 0.000 1.031 72 S CB 0.147 63.331 63.200 -0.028 0.000 0.892 72 S HN 0.879 nan 8.310 nan 0.000 0.529 73 V N 5.147 125.071 119.914 0.017 0.000 2.447 73 V HA 0.337 4.452 4.120 -0.008 0.000 0.292 73 V C -0.178 175.934 176.094 0.031 0.000 1.021 73 V CA -0.785 61.531 62.300 0.027 0.000 0.850 73 V CB 1.378 33.203 31.823 0.003 0.000 1.005 73 V HN 0.974 nan 8.190 nan 0.000 0.426 74 E N 4.992 125.199 120.200 0.011 0.000 2.283 74 E HA 0.517 4.862 4.350 -0.008 0.000 0.278 74 E C -0.911 175.655 176.600 -0.056 0.000 1.027 74 E CA -0.779 55.607 56.400 -0.023 0.000 0.843 74 E CB 1.883 31.559 29.700 -0.041 0.000 1.062 74 E HN 0.420 nan 8.360 nan 0.000 0.401 75 L N 3.987 125.159 121.223 -0.086 0.000 2.260 75 L HA 0.325 4.660 4.340 -0.008 0.000 0.289 75 L C -0.501 176.230 176.870 -0.232 0.000 1.057 75 L CA -0.006 54.748 54.840 -0.144 0.000 0.811 75 L CB 0.442 42.432 42.059 -0.114 0.000 1.184 75 L HN 0.576 nan 8.230 nan 0.000 0.429 76 R N 3.731 123.980 120.500 -0.420 0.000 2.637 76 R HA 0.399 4.734 4.340 -0.008 0.000 0.291 76 R C -0.504 175.537 176.300 -0.431 0.000 0.963 76 R CA -0.850 54.952 56.100 -0.497 0.000 0.901 76 R CB 1.350 31.200 30.300 -0.750 0.000 1.160 76 R HN 0.629 nan 8.270 nan 0.000 0.457 77 N N 2.819 121.419 118.700 -0.167 0.000 2.518 77 N HA 0.121 4.856 4.740 -0.008 0.000 0.266 77 N C -2.394 173.158 175.510 0.071 0.000 1.196 77 N CA -1.047 52.004 53.050 0.002 0.000 0.947 77 N CB 0.579 39.099 38.487 0.055 0.000 1.098 77 N HN 0.182 nan 8.380 nan 0.000 0.450 78 P HA 0.102 nan 4.420 nan 0.000 0.277 78 P C -0.846 176.527 177.300 0.122 0.000 1.240 78 P CA -0.174 63.060 63.100 0.223 0.000 0.798 78 P CB 0.639 32.452 31.700 0.188 0.000 0.979 79 D N 0.838 121.298 120.400 0.099 0.000 2.362 79 D HA 0.223 4.858 4.640 -0.008 0.000 0.242 79 D C 1.459 177.784 176.300 0.042 0.000 1.132 79 D CA 1.042 55.078 54.000 0.059 0.000 0.907 79 D CB 0.276 41.103 40.800 0.045 0.000 1.195 79 D HN 0.679 nan 8.370 nan 0.000 0.429 80 G N 1.196 110.013 108.800 0.030 0.000 2.168 80 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.257 80 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.257 80 G C -0.047 174.866 174.900 0.022 0.000 0.997 80 G CA 0.150 45.262 45.100 0.020 0.000 0.708 80 G HN 0.455 nan 8.290 nan 0.000 0.520 81 E N 0.972 121.190 120.200 0.030 0.000 2.155 81 E HA 0.519 4.864 4.350 -0.008 0.000 0.264 81 E C 0.127 176.742 176.600 0.025 0.000 0.886 81 E CA 0.087 56.505 56.400 0.030 0.000 0.752 81 E CB 1.511 31.238 29.700 0.044 0.000 1.133 81 E HN 0.504 nan 8.360 nan 0.000 0.414 82 T N -0.761 113.801 114.554 0.014 0.000 2.841 82 T HA 0.412 4.756 4.350 -0.008 0.000 0.283 82 T C 0.178 174.879 174.700 0.002 0.000 1.000 82 T CA -0.870 61.234 62.100 0.006 0.000 0.977 82 T CB 1.288 70.156 68.868 -0.001 0.000 0.979 82 T HN 0.517 nan 8.240 nan 0.000 0.446 83 E N 0.289 120.488 120.200 -0.001 0.000 2.791 83 E HA -0.220 4.125 4.350 -0.008 0.000 0.271 83 E C 0.426 177.016 176.600 -0.017 0.000 1.044 83 E CA 0.684 57.081 56.400 -0.005 0.000 0.814 83 E CB -1.293 28.407 29.700 0.001 0.000 1.400 83 E HN 0.828 nan 8.360 nan 0.000 0.423 84 K N -0.357 120.026 120.400 -0.028 0.000 2.373 84 K HA 0.218 4.533 4.320 -0.008 0.000 0.200 84 K C 1.216 177.750 176.600 -0.110 0.000 1.054 84 K CA 0.383 56.646 56.287 -0.040 0.000 1.065 84 K CB 1.049 33.542 32.500 -0.011 0.000 0.886 84 K HN 0.240 nan 8.250 nan 0.000 0.546 85 G N 2.787 111.470 108.800 -0.194 0.000 2.283 85 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.280 85 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.280 85 G C -0.031 174.571 174.900 -0.498 0.000 1.029 85 G CA 0.193 44.949 45.100 -0.574 0.000 0.840 85 G HN 0.170 nan 8.290 nan 0.000 0.505 86 L N -0.315 120.866 121.223 -0.070 0.000 2.375 86 L HA 0.744 5.079 4.340 -0.008 0.000 0.271 86 L C 0.637 177.690 176.870 0.306 0.000 1.107 86 L CA -0.028 54.873 54.840 0.101 0.000 0.806 86 L CB 1.679 43.789 42.059 0.086 0.000 1.146 86 L HN 0.505 nan 8.230 nan 0.000 0.447 87 A N 2.105 125.091 122.820 0.276 0.000 2.589 87 A HA 0.695 5.010 4.320 -0.008 0.000 0.296 87 A C -1.744 175.935 177.584 0.158 0.000 1.062 87 A CA -0.495 51.659 52.037 0.195 0.000 0.686 87 A CB 1.495 20.608 19.000 0.189 0.000 1.282 87 A HN 0.628 nan 8.150 nan 0.000 0.404 88 Y N -0.721 119.608 120.300 0.049 0.000 2.605 88 Y HA 0.907 5.451 4.550 -0.010 0.000 0.343 88 Y C -0.992 174.928 175.900 0.034 0.000 1.036 88 Y CA -2.321 55.750 58.100 -0.047 0.000 1.065 88 Y CB 1.179 39.581 38.460 -0.096 0.000 1.288 88 Y HN 1.177 nan 8.280 nan 0.000 0.481 89 F N -0.768 119.280 119.950 0.164 0.000 2.631 89 F HA 0.814 5.341 4.527 0.000 0.000 0.308 89 F C -2.141 173.735 175.800 0.127 0.000 1.097 89 F CA -1.633 56.404 58.000 0.060 0.000 0.952 89 F CB 1.239 40.153 39.000 -0.143 0.000 1.307 89 F HN 0.423 nan 8.300 nan 0.000 0.450 90 V N 3.832 123.916 119.914 0.283 0.000 2.483 90 V HA 0.553 4.668 4.120 -0.008 0.000 0.295 90 V C -0.470 175.739 176.094 0.191 0.000 1.035 90 V CA -0.710 61.677 62.300 0.145 0.000 0.896 90 V CB 1.619 33.504 31.823 0.103 0.000 0.986 90 V HN 0.738 nan 8.190 nan 0.000 0.447 91 L N 6.101 127.411 121.223 0.144 0.000 2.408 91 L HA 0.547 4.882 4.340 -0.008 0.000 0.268 91 L C -2.546 174.395 176.870 0.118 0.000 0.986 91 L CA -1.659 53.285 54.840 0.173 0.000 0.820 91 L CB 3.334 45.551 42.059 0.264 0.000 1.303 91 L HN 0.421 nan 8.230 nan 0.000 0.411 92 P HA 0.164 nan 4.420 nan 0.000 0.271 92 P C -0.980 176.479 177.300 0.264 0.000 1.216 92 P CA -0.238 62.955 63.100 0.154 0.000 0.776 92 P CB 0.830 32.604 31.700 0.123 0.000 0.881 93 M N 1.665 121.380 119.600 0.191 0.000 2.664 93 M HA 0.762 5.237 4.480 -0.008 0.000 0.314 93 M C -0.248 176.136 176.300 0.140 0.000 1.200 93 M CA -0.609 54.800 55.300 0.182 0.000 0.916 93 M CB 3.065 35.746 32.600 0.134 0.000 1.717 93 M HN 0.328 nan 8.290 nan 0.000 0.470 94 K N -0.165 120.263 120.400 0.047 0.000 2.315 94 K HA 0.799 5.114 4.320 -0.008 0.000 0.264 94 K C -0.934 175.663 176.600 -0.004 0.000 0.928 94 K CA -0.855 55.405 56.287 -0.045 0.000 0.768 94 K CB 1.121 33.368 32.500 -0.421 0.000 1.477 94 K HN 0.856 nan 8.250 nan 0.000 0.363 95 N N -2.386 116.284 118.700 -0.050 0.000 4.644 95 N HA 0.053 4.788 4.740 -0.008 0.000 0.335 95 N C -0.145 175.360 175.510 -0.008 0.000 1.083 95 N CA 1.696 54.714 53.050 -0.053 0.000 0.898 95 N CB -1.128 37.333 38.487 -0.044 0.000 1.495 95 N HN 1.388 nan 8.380 nan 0.000 0.247 96 A N -0.363 122.453 122.820 -0.006 0.000 3.102 96 A HA -0.270 4.045 4.320 -0.008 0.000 0.332 96 A C 0.162 177.736 177.584 -0.016 0.000 1.862 96 A CA 2.277 54.312 52.037 -0.004 0.000 0.967 96 A CB -1.838 17.168 19.000 0.011 0.000 1.442 96 A HN 1.075 nan 8.150 nan 0.000 0.640 97 E N 2.046 122.239 120.200 -0.011 0.000 2.129 97 E HA 0.445 4.790 4.350 -0.008 0.000 0.268 97 E C 0.668 177.251 176.600 -0.027 0.000 0.900 97 E CA 0.118 56.508 56.400 -0.017 0.000 0.755 97 E CB 0.891 30.590 29.700 -0.001 0.000 1.117 97 E HN 1.663 nan 8.360 nan 0.000 0.410 98 G N 4.692 113.451 108.800 -0.068 0.000 2.258 98 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.264 98 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.264 98 G C 0.154 175.031 174.900 -0.039 0.000 0.602 98 G CA 0.706 45.724 45.100 -0.137 0.000 1.813 98 G HN 0.431 nan 8.290 nan 0.000 0.546 99 T N 0.777 115.326 114.554 -0.008 0.000 2.729 99 T HA 0.274 4.619 4.350 -0.008 0.000 0.296 99 T C 0.716 175.460 174.700 0.073 0.000 0.928 99 T CA -0.421 61.707 62.100 0.048 0.000 1.045 99 T CB 1.045 69.941 68.868 0.047 0.000 0.902 99 T HN 0.457 nan 8.240 nan 0.000 0.500 100 K N 3.152 123.632 120.400 0.134 0.000 2.491 100 K HA 0.069 4.384 4.320 -0.008 0.000 0.279 100 K C 0.787 177.460 176.600 0.121 0.000 1.026 100 K CA 0.218 56.606 56.287 0.168 0.000 1.070 100 K CB 0.034 32.640 32.500 0.176 0.000 0.887 100 K HN 0.444 nan 8.250 nan 0.000 0.481 101 V N 1.004 120.992 119.914 0.125 0.000 3.382 101 V HA 0.565 4.680 4.120 -0.008 0.000 0.296 101 V C 0.678 176.832 176.094 0.100 0.000 1.529 101 V CA 0.419 62.806 62.300 0.144 0.000 1.048 101 V CB -0.123 31.838 31.823 0.230 0.000 0.878 101 V HN 0.831 nan 8.190 nan 0.000 0.442 102 G N 0.062 108.875 108.800 0.020 0.000 2.455 102 G HA2 0.446 4.401 3.960 -0.008 0.000 0.223 102 G HA3 0.446 4.401 3.960 -0.008 0.000 0.223 102 G C -1.207 173.635 174.900 -0.097 0.000 1.226 102 G CA 0.238 45.287 45.100 -0.085 0.000 0.948 102 G HN 0.963 nan 8.290 nan 0.000 0.478 103 S N -1.351 114.233 115.700 -0.192 0.000 2.540 103 S HA 0.706 5.171 4.470 -0.008 0.000 0.275 103 S C -1.208 173.255 174.600 -0.230 0.000 1.123 103 S CA -0.374 57.742 58.200 -0.140 0.000 0.907 103 S CB 1.771 64.915 63.200 -0.094 0.000 1.081 103 S HN 1.300 nan 8.310 nan 0.000 0.476 104 V N 4.155 123.974 119.914 -0.157 0.000 2.555 104 V HA 0.606 4.721 4.120 -0.008 0.000 0.302 104 V C -0.244 175.752 176.094 -0.163 0.000 1.038 104 V CA -0.854 61.321 62.300 -0.208 0.000 0.887 104 V CB 1.761 33.505 31.823 -0.131 0.000 0.991 104 V HN 0.892 nan 8.190 nan 0.000 0.434 105 K N 3.267 123.531 120.400 -0.226 0.000 2.274 105 K HA 0.724 5.039 4.320 -0.008 0.000 0.262 105 K C -1.561 174.844 176.600 -0.324 0.000 0.961 105 K CA -0.459 55.677 56.287 -0.250 0.000 0.833 105 K CB 1.862 34.207 32.500 -0.257 0.000 1.102 105 K HN 0.480 nan 8.250 nan 0.000 0.436 106 V N 4.796 124.405 119.914 -0.509 0.000 2.357 106 V HA 0.265 4.380 4.120 -0.008 0.000 0.284 106 V C -0.392 175.446 176.094 -0.426 0.000 1.018 106 V CA -1.042 60.921 62.300 -0.562 0.000 0.841 106 V CB 1.289 32.548 31.823 -0.939 0.000 0.991 106 V HN 0.817 nan 8.190 nan 0.000 0.437 107 N N 3.385 121.961 118.700 -0.207 0.000 2.472 107 N HA 0.748 5.483 4.740 -0.008 0.000 0.277 107 N C -0.097 175.401 175.510 -0.020 0.000 1.081 107 N CA 0.070 53.079 53.050 -0.068 0.000 0.973 107 N CB 2.393 40.851 38.487 -0.048 0.000 1.105 107 N HN 0.853 nan 8.380 nan 0.000 0.470 108 A N 1.196 124.045 122.820 0.048 0.000 2.535 108 A HA 0.813 5.128 4.320 -0.008 0.000 0.296 108 A C -1.040 176.599 177.584 0.091 0.000 1.248 108 A CA -0.512 51.566 52.037 0.069 0.000 0.686 108 A CB 1.112 20.164 19.000 0.087 0.000 1.315 108 A HN 0.482 nan 8.150 nan 0.000 0.460 109 S N -0.966 114.757 115.700 0.037 0.000 2.546 109 S HA 0.773 5.238 4.470 -0.008 0.000 0.274 109 S C -1.406 173.162 174.600 -0.054 0.000 1.121 109 S CA -0.363 57.841 58.200 0.008 0.000 0.887 109 S CB 1.421 64.652 63.200 0.052 0.000 1.094 109 S HN 1.351 nan 8.310 nan 0.000 0.474 110 Y N -1.081 119.158 120.300 -0.101 0.000 2.625 110 Y HA 0.945 5.488 4.550 -0.011 0.000 0.338 110 Y C -0.951 174.882 175.900 -0.112 0.000 1.123 110 Y CA -1.366 56.623 58.100 -0.185 0.000 1.046 110 Y CB 0.933 39.340 38.460 -0.088 0.000 1.299 110 Y HN 1.002 nan 8.280 nan 0.000 0.464 111 A N 0.562 123.354 122.820 -0.047 0.000 2.590 111 A HA 0.710 5.025 4.320 -0.008 0.000 0.296 111 A C -1.155 176.469 177.584 0.068 0.000 1.050 111 A CA -0.288 51.771 52.037 0.036 0.000 0.697 111 A CB 0.895 19.889 19.000 -0.009 0.000 1.277 111 A HN 1.765 nan 8.150 nan 0.000 0.411 112 G N -0.080 108.886 108.800 0.276 0.000 2.530 112 G HA2 0.786 4.741 3.960 -0.008 0.000 0.316 112 G HA3 0.786 4.741 3.960 -0.008 0.000 0.316 112 G C -0.442 174.650 174.900 0.320 0.000 1.298 112 G CA 0.209 45.548 45.100 0.399 0.000 0.948 112 G HN 1.891 nan 8.290 nan 0.000 0.486 113 A N 2.353 125.351 122.820 0.297 0.000 2.319 113 A HA 0.745 5.060 4.320 -0.008 0.000 0.310 113 A C -0.953 176.758 177.584 0.212 0.000 1.152 113 A CA -0.569 51.594 52.037 0.210 0.000 0.783 113 A CB 1.359 20.445 19.000 0.144 0.000 1.184 113 A HN 0.950 nan 8.150 nan 0.000 0.474 114 L N 3.092 124.407 121.223 0.152 0.000 2.333 114 L HA 0.787 5.122 4.340 -0.008 0.000 0.280 114 L C 0.366 177.246 176.870 0.017 0.000 1.004 114 L CA -0.316 54.583 54.840 0.100 0.000 0.820 114 L CB 1.726 43.841 42.059 0.094 0.000 1.247 114 L HN 0.758 nan 8.230 nan 0.000 0.416 115 G N 4.051 112.845 108.800 -0.009 0.000 2.389 115 G HA2 0.570 4.525 3.960 -0.008 0.000 0.317 115 G HA3 0.570 4.525 3.960 -0.008 0.000 0.317 115 G C -1.373 173.470 174.900 -0.095 0.000 1.137 115 G CA -0.567 44.500 45.100 -0.054 0.000 0.870 115 G HN 0.654 nan 8.290 nan 0.000 0.496 116 R N 0.643 121.064 120.500 -0.132 0.000 2.604 116 R HA 0.617 4.952 4.340 -0.008 0.000 0.281 116 R C -0.998 175.197 176.300 -0.174 0.000 1.020 116 R CA -0.648 55.341 56.100 -0.185 0.000 0.899 116 R CB 2.149 32.273 30.300 -0.293 0.000 1.205 116 R HN 0.801 nan 8.270 nan 0.000 0.450 117 G N 1.309 110.012 108.800 -0.160 0.000 2.741 117 G HA2 0.496 4.451 3.960 -0.008 0.000 0.293 117 G HA3 0.496 4.451 3.960 -0.008 0.000 0.293 117 G C -0.613 174.217 174.900 -0.117 0.000 1.457 117 G CA -0.481 44.542 45.100 -0.128 0.000 1.098 117 G HN 0.715 nan 8.290 nan 0.000 0.536 118 G N -0.590 108.144 108.800 -0.111 0.000 2.510 118 G HA2 0.516 4.471 3.960 -0.008 0.000 0.280 118 G HA3 0.516 4.471 3.960 -0.008 0.000 0.280 118 G C 1.079 175.944 174.900 -0.058 0.000 1.386 118 G CA 0.372 45.422 45.100 -0.085 0.000 1.047 118 G HN 1.453 nan 8.290 nan 0.000 0.527 119 V N -3.643 116.245 119.914 -0.043 0.000 3.643 119 V HA 0.220 4.335 4.120 -0.008 0.000 0.280 119 V C 1.694 177.771 176.094 -0.028 0.000 1.351 119 V CA 1.250 63.531 62.300 -0.032 0.000 1.073 119 V CB -0.140 31.669 31.823 -0.023 0.000 0.863 119 V HN 0.513 nan 8.190 nan 0.000 0.436 120 T N 0.394 114.929 114.554 -0.031 0.000 3.000 120 T HA 0.100 4.445 4.350 -0.008 0.000 0.233 120 T C 1.062 175.745 174.700 -0.028 0.000 1.036 120 T CA 1.349 63.434 62.100 -0.026 0.000 1.333 120 T CB -0.154 68.700 68.868 -0.025 0.000 1.048 120 T HN 0.513 nan 8.240 nan 0.000 0.425 121 S N 0.351 116.032 115.700 -0.033 0.000 2.600 121 S HA 0.455 4.920 4.470 -0.008 0.000 0.265 121 S C 1.047 175.627 174.600 -0.034 0.000 1.325 121 S CA -0.212 57.969 58.200 -0.031 0.000 1.002 121 S CB 0.731 63.911 63.200 -0.034 0.000 0.921 121 S HN 0.470 nan 8.310 nan 0.000 0.554 122 A N 2.044 124.846 122.820 -0.030 0.000 2.278 122 A HA 0.264 4.579 4.320 -0.008 0.000 0.212 122 A C -0.051 177.513 177.584 -0.034 0.000 1.213 122 A CA 0.016 52.035 52.037 -0.030 0.000 0.840 122 A CB -0.276 18.709 19.000 -0.024 0.000 0.866 122 A HN 0.713 nan 8.150 nan 0.000 0.489 123 D N -0.687 119.689 120.400 -0.039 0.000 2.391 123 D HA 0.546 5.181 4.640 -0.008 0.000 0.245 123 D C 0.551 176.815 176.300 -0.061 0.000 1.069 123 D CA 0.287 54.260 54.000 -0.044 0.000 0.831 123 D CB 1.655 42.432 40.800 -0.038 0.000 1.204 123 D HN 0.195 nan 8.370 nan 0.000 0.503 124 G N 1.361 110.121 108.800 -0.066 0.000 2.606 124 G HA2 0.576 4.531 3.960 -0.008 0.000 0.262 124 G HA3 0.576 4.531 3.960 -0.008 0.000 0.262 124 G C -0.606 174.237 174.900 -0.096 0.000 1.394 124 G CA -0.461 44.585 45.100 -0.090 0.000 1.044 124 G HN 0.406 nan 8.290 nan 0.000 0.553 125 E N -1.145 118.982 120.200 -0.121 0.000 2.292 125 E HA 0.389 4.734 4.350 -0.008 0.000 0.272 125 E C -1.709 174.822 176.600 -0.115 0.000 0.881 125 E CA -0.671 55.651 56.400 -0.130 0.000 0.754 125 E CB 2.792 32.374 29.700 -0.197 0.000 1.201 125 E HN 0.201 nan 8.360 nan 0.000 0.425 126 L N 3.680 124.856 121.223 -0.079 0.000 2.313 126 L HA 0.552 4.887 4.340 -0.008 0.000 0.283 126 L C -1.313 175.536 176.870 -0.035 0.000 1.013 126 L CA 0.004 54.818 54.840 -0.045 0.000 0.816 126 L CB 1.000 43.051 42.059 -0.012 0.000 1.236 126 L HN 0.616 nan 8.230 nan 0.000 0.419 127 M N 2.745 122.332 119.600 -0.022 0.000 2.572 127 M HA 0.436 4.911 4.480 -0.008 0.000 0.299 127 M C -0.467 175.920 176.300 0.145 0.000 1.205 127 M CA -0.495 54.822 55.300 0.029 0.000 0.876 127 M CB 2.379 34.874 32.600 -0.174 0.000 1.728 127 M HN 0.536 nan 8.290 nan 0.000 0.458 128 S N 1.961 117.807 115.700 0.243 0.000 2.480 128 S HA 0.726 5.191 4.470 -0.008 0.000 0.286 128 S C -0.941 173.863 174.600 0.341 0.000 1.180 128 S CA -0.691 57.665 58.200 0.259 0.000 1.075 128 S CB 0.438 63.774 63.200 0.226 0.000 0.996 128 S HN 0.594 nan 8.310 nan 0.000 0.487 129 L N 5.036 126.455 121.223 0.327 0.000 2.344 129 L HA 0.716 5.051 4.340 -0.008 0.000 0.272 129 L C -0.508 176.607 176.870 0.409 0.000 1.035 129 L CA -0.946 54.082 54.840 0.314 0.000 0.807 129 L CB 1.295 43.542 42.059 0.314 0.000 1.237 129 L HN 0.778 nan 8.230 nan 0.000 0.442 130 F N 0.451 120.550 119.950 0.248 0.000 2.613 130 F HA 0.906 5.429 4.527 -0.007 0.000 0.314 130 F C -0.828 175.067 175.800 0.158 0.000 1.075 130 F CA -1.137 56.993 58.000 0.216 0.000 0.945 130 F CB 1.855 40.957 39.000 0.171 0.000 1.310 130 F HN 0.347 nan 8.300 nan 0.000 0.467 131 A N 1.955 124.942 122.820 0.278 0.000 2.411 131 A HA 0.480 4.794 4.320 -0.008 0.000 0.285 131 A C 0.158 177.875 177.584 0.221 0.000 1.129 131 A CA -0.303 51.800 52.037 0.110 0.000 0.736 131 A CB 0.795 19.857 19.000 0.103 0.000 1.186 131 A HN 0.941 nan 8.150 nan 0.000 0.445 132 E N 2.780 123.073 120.200 0.154 0.000 2.389 132 E HA 0.200 4.545 4.350 -0.008 0.000 0.199 132 E C 0.599 177.213 176.600 0.023 0.000 0.978 132 E CA 0.969 57.480 56.400 0.185 0.000 0.912 132 E CB 0.573 30.417 29.700 0.241 0.000 0.907 132 E HN 0.679 nan 8.360 nan 0.000 0.494 133 G N 0.739 109.329 108.800 -0.350 0.000 2.714 133 G HA2 0.316 4.271 3.960 -0.008 0.000 0.292 133 G HA3 0.316 4.271 3.960 -0.008 0.000 0.292 133 G C 0.458 174.559 174.900 -1.331 0.000 1.308 133 G CA 0.015 44.712 45.100 -0.672 0.000 0.964 133 G HN 0.069 nan 8.290 nan 0.000 0.484 134 S N -0.674 114.379 115.700 -1.079 0.000 2.481 134 S HA -0.126 4.339 4.470 -0.008 0.000 0.231 134 S C 1.730 176.028 174.600 -0.504 0.000 0.996 134 S CA 1.507 59.200 58.200 -0.844 0.000 0.942 134 S CB -0.529 62.496 63.200 -0.291 0.000 0.768 134 S HN 0.794 nan 8.310 nan 0.000 0.520 135 H N 1.325 120.095 119.070 -0.500 0.000 2.546 135 H HA 0.424 4.976 4.556 -0.008 0.000 0.277 135 H C 0.725 175.904 175.328 -0.249 0.000 1.004 135 H CA 0.536 56.333 56.048 -0.419 0.000 1.231 135 H CB -0.715 28.854 29.762 -0.321 0.000 1.382 135 H HN 0.520 nan 8.280 nan 0.000 0.580 136 A N 2.920 125.282 122.820 -0.763 0.000 2.301 136 A HA 0.455 4.770 4.320 -0.008 0.000 0.298 136 A C 0.782 178.200 177.584 -0.275 0.000 1.185 136 A CA -0.782 50.955 52.037 -0.499 0.000 0.830 136 A CB 0.020 18.688 19.000 -0.553 0.000 1.112 136 A HN 0.516 nan 8.150 nan 0.000 0.508 137 I N -0.819 119.616 120.570 -0.225 0.000 2.752 137 I HA 0.338 4.503 4.170 -0.008 0.000 0.287 137 I C -0.379 175.567 176.117 -0.286 0.000 1.188 137 I CA 0.032 61.135 61.300 -0.328 0.000 1.427 137 I CB -0.316 37.385 38.000 -0.497 0.000 1.365 137 I HN 0.685 nan 8.210 nan 0.000 0.585 138 F N 3.256 123.158 119.950 -0.078 0.000 2.988 138 F HA -0.268 4.255 4.527 -0.007 0.000 0.287 138 F C 0.334 176.018 175.800 -0.194 0.000 0.781 138 F CA 0.427 58.327 58.000 -0.167 0.000 1.221 138 F CB -3.220 35.750 39.000 -0.051 0.000 1.392 138 F HN 0.717 nan 8.300 nan 0.000 0.425 139 Y N 1.551 121.703 120.300 -0.247 0.000 2.721 139 Y HA 0.350 4.896 4.550 -0.007 0.000 0.329 139 Y C 1.306 177.007 175.900 -0.332 0.000 1.211 139 Y CA 1.277 59.162 58.100 -0.358 0.000 1.512 139 Y CB 0.444 38.511 38.460 -0.654 0.000 1.249 139 Y HN 0.528 nan 8.280 nan 0.000 0.549 140 G N 3.311 111.672 108.800 -0.731 0.000 2.259 140 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.217 140 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.217 140 G C 1.002 175.726 174.900 -0.294 0.000 1.001 140 G CA 0.156 44.889 45.100 -0.611 0.000 0.627 140 G HN 1.388 nan 8.290 nan 0.000 0.501 141 G N -0.180 108.483 108.800 -0.229 0.000 2.939 141 G HA2 0.504 4.459 3.960 -0.008 0.000 0.216 141 G HA3 0.504 4.459 3.960 -0.008 0.000 0.216 141 G C 0.536 175.451 174.900 0.025 0.000 1.125 141 G CA 0.259 45.322 45.100 -0.063 0.000 0.766 141 G HN 0.607 nan 8.290 nan 0.000 0.541 142 L N 2.138 123.335 121.223 -0.044 0.000 2.445 142 L HA 0.343 4.678 4.340 -0.008 0.000 0.252 142 L C -2.641 174.146 176.870 -0.137 0.000 1.105 142 L CA -1.851 52.935 54.840 -0.090 0.000 0.943 142 L CB 1.872 44.084 42.059 0.256 0.000 1.277 142 L HN -0.145 nan 8.230 nan 0.000 0.465 143 P HA 0.146 nan 4.420 nan 0.000 0.271 143 P C 0.480 177.766 177.300 -0.023 0.000 1.218 143 P CA -0.099 62.898 63.100 -0.173 0.000 0.780 143 P CB 0.872 32.433 31.700 -0.233 0.000 0.901 144 T N -3.235 111.326 114.554 0.012 0.000 3.275 144 T HA 0.050 4.395 4.350 -0.008 0.000 0.298 144 T C 0.960 175.671 174.700 0.018 0.000 0.988 144 T CA -0.426 61.701 62.100 0.044 0.000 0.936 144 T CB -0.862 68.063 68.868 0.095 0.000 1.159 144 T HN 0.362 nan 8.240 nan 0.000 0.519 145 N N 1.387 120.086 118.700 -0.001 0.000 2.443 145 N HA -0.060 4.675 4.740 -0.008 0.000 0.184 145 N C 0.131 175.644 175.510 0.005 0.000 1.037 145 N CA 0.443 53.492 53.050 -0.003 0.000 0.896 145 N CB -0.032 38.442 38.487 -0.022 0.000 0.959 145 N HN 0.357 nan 8.380 nan 0.000 0.442 146 V N 1.061 120.981 119.914 0.011 0.000 2.444 146 V HA 0.152 4.267 4.120 -0.008 0.000 0.294 146 V C -0.006 176.087 176.094 -0.003 0.000 1.022 146 V CA -1.091 61.216 62.300 0.012 0.000 0.850 146 V CB 1.812 33.653 31.823 0.029 0.000 0.992 146 V HN 0.058 nan 8.190 nan 0.000 0.426 147 K N 3.951 124.337 120.400 -0.023 0.000 2.448 147 K HA 0.135 4.450 4.320 -0.008 0.000 0.278 147 K C 0.628 177.188 176.600 -0.067 0.000 1.009 147 K CA 0.934 57.183 56.287 -0.063 0.000 0.995 147 K CB -0.385 32.077 32.500 -0.063 0.000 0.917 147 K HN 0.719 nan 8.250 nan 0.000 0.481 148 N N 1.413 120.040 118.700 -0.121 0.000 2.754 148 N HA -0.244 4.490 4.740 -0.008 0.000 0.248 148 N C -0.072 175.420 175.510 -0.030 0.000 1.093 148 N CA 0.833 53.823 53.050 -0.099 0.000 0.699 148 N CB -1.160 37.281 38.487 -0.077 0.000 1.016 148 N HN 0.694 nan 8.380 nan 0.000 0.552 149 S N -0.844 114.862 115.700 0.010 0.000 2.414 149 S HA -0.112 4.353 4.470 -0.008 0.000 0.227 149 S C 0.961 175.604 174.600 0.072 0.000 1.022 149 S CA 0.446 58.687 58.200 0.069 0.000 0.958 149 S CB 0.028 63.310 63.200 0.138 0.000 0.797 149 S HN 0.472 nan 8.310 nan 0.000 0.493 150 E N 2.125 122.389 120.200 0.108 0.000 2.409 150 E HA 0.177 4.522 4.350 -0.008 0.000 0.257 150 E C -0.092 176.512 176.600 0.007 0.000 1.150 150 E CA -0.523 55.925 56.400 0.081 0.000 0.942 150 E CB 0.390 30.248 29.700 0.264 0.000 0.979 150 E HN 0.400 nan 8.360 nan 0.000 0.447 151 L N 0.894 122.094 121.223 -0.038 0.000 2.483 151 L HA 0.029 4.364 4.340 -0.008 0.000 0.276 151 L C 0.710 177.618 176.870 0.064 0.000 1.213 151 L CA 0.294 55.133 54.840 -0.002 0.000 0.843 151 L CB 0.192 42.243 42.059 -0.014 0.000 1.107 151 L HN 0.332 nan 8.230 nan 0.000 0.487 152 K N 1.848 122.282 120.400 0.057 0.000 2.207 152 K HA 0.661 4.976 4.320 -0.008 0.000 0.255 152 K C -0.238 176.414 176.600 0.087 0.000 0.941 152 K CA -0.403 55.934 56.287 0.082 0.000 0.825 152 K CB 1.734 34.268 32.500 0.056 0.000 1.119 152 K HN 0.761 nan 8.250 nan 0.000 0.430 153 G N 0.739 109.611 108.800 0.120 0.000 3.322 153 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.686 153 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.686 153 G C 0.782 175.748 174.900 0.109 0.000 1.015 153 G CA -0.332 44.833 45.100 0.108 0.000 0.826 153 G HN 0.617 nan 8.290 nan 0.000 0.538 154 G N 0.791 109.656 108.800 0.109 0.000 2.450 154 G HA2 -0.046 3.909 3.960 -0.008 0.000 0.220 154 G HA3 -0.046 3.909 3.960 -0.008 0.000 0.220 154 G C 2.079 177.019 174.900 0.068 0.000 1.130 154 G CA 1.966 47.119 45.100 0.089 0.000 0.760 154 G HN 1.603 nan 8.290 nan 0.000 0.557 155 S N 0.409 116.141 115.700 0.054 0.000 2.371 155 S HA 0.114 4.579 4.470 -0.008 0.000 0.224 155 S C 2.760 177.385 174.600 0.043 0.000 1.029 155 S CA 1.416 59.640 58.200 0.041 0.000 0.978 155 S CB -0.409 62.810 63.200 0.031 0.000 0.833 155 S HN 0.545 nan 8.310 nan 0.000 0.466 156 A N 1.470 124.318 122.820 0.047 0.000 1.883 156 A HA 0.102 4.417 4.320 -0.008 0.000 0.217 156 A C 2.435 180.048 177.584 0.049 0.000 1.186 156 A CA 1.981 54.043 52.037 0.042 0.000 0.624 156 A CB -1.395 17.629 19.000 0.040 0.000 0.822 156 A HN 0.703 nan 8.150 nan 0.000 0.444 157 A N -0.157 122.703 122.820 0.067 0.000 1.877 157 A HA 0.143 4.458 4.320 -0.008 0.000 0.216 157 A C 2.546 180.177 177.584 0.077 0.000 1.186 157 A CA 2.272 54.356 52.037 0.079 0.000 0.620 157 A CB -1.168 17.901 19.000 0.116 0.000 0.822 157 A HN 1.155 nan 8.150 nan 0.000 0.443 158 A N -0.200 122.663 122.820 0.071 0.000 1.940 158 A HA 0.101 4.415 4.320 -0.008 0.000 0.219 158 A C 2.462 180.078 177.584 0.053 0.000 1.176 158 A CA 2.238 54.313 52.037 0.062 0.000 0.631 158 A CB -0.960 18.068 19.000 0.046 0.000 0.814 158 A HN 1.124 nan 8.150 nan 0.000 0.446 159 A N -0.614 122.233 122.820 0.044 0.000 1.969 159 A HA -0.099 4.216 4.320 -0.008 0.000 0.218 159 A C 2.210 179.818 177.584 0.039 0.000 1.169 159 A CA 1.610 53.665 52.037 0.030 0.000 0.635 159 A CB -0.398 18.614 19.000 0.019 0.000 0.810 159 A HN 0.582 nan 8.150 nan 0.000 0.445 160 R N -0.168 120.375 120.500 0.071 0.000 2.093 160 R HA -0.097 4.238 4.340 -0.008 0.000 0.224 160 R C 2.334 178.765 176.300 0.218 0.000 1.101 160 R CA 1.939 58.123 56.100 0.140 0.000 0.979 160 R CB -0.511 29.878 30.300 0.149 0.000 0.877 160 R HN 0.607 nan 8.270 nan 0.000 0.441 161 T N -1.287 113.351 114.554 0.141 0.000 2.746 161 T HA -0.187 4.158 4.350 -0.008 0.000 0.267 161 T C 1.738 176.528 174.700 0.149 0.000 1.039 161 T CA 1.460 63.644 62.100 0.141 0.000 1.142 161 T CB -0.318 68.608 68.868 0.098 0.000 0.866 161 T HN 0.465 nan 8.240 nan 0.000 0.444 162 E N 0.653 120.910 120.200 0.095 0.000 2.051 162 E HA -0.140 4.205 4.350 -0.008 0.000 0.192 162 E C 2.222 178.850 176.600 0.047 0.000 0.991 162 E CA 1.080 57.518 56.400 0.064 0.000 0.799 162 E CB -0.292 29.426 29.700 0.031 0.000 0.748 162 E HN 0.415 nan 8.360 nan 0.000 0.449 163 L N 0.141 121.361 121.223 -0.004 0.000 2.127 163 L HA -0.136 4.199 4.340 -0.008 0.000 0.211 163 L C 1.740 178.489 176.870 -0.203 0.000 1.089 163 L CA 1.688 56.443 54.840 -0.142 0.000 0.757 163 L CB -0.403 41.498 42.059 -0.262 0.000 0.899 163 L HN 0.171 nan 8.230 nan 0.000 0.434 164 F N -0.530 119.443 119.950 0.040 0.000 2.754 164 F HA 0.371 4.889 4.527 -0.016 0.000 0.297 164 F C 1.836 177.686 175.800 0.083 0.000 1.122 164 F CA 0.587 58.618 58.000 0.051 0.000 1.400 164 F CB 0.222 39.243 39.000 0.034 0.000 1.117 164 F HN 0.181 nan 8.300 nan 0.000 0.587 165 G N -0.802 108.143 108.800 0.241 0.000 2.173 165 G HA2 -0.159 3.796 3.960 -0.008 0.000 0.142 165 G HA3 -0.159 3.796 3.960 -0.008 0.000 0.142 165 G C 0.371 175.459 174.900 0.313 0.000 1.019 165 G CA 0.159 45.407 45.100 0.247 0.000 0.699 165 G HN 0.286 nan 8.290 nan 0.000 0.495 166 S N -1.125 114.721 115.700 0.244 0.000 2.638 166 S HA 0.823 5.288 4.470 -0.008 0.000 0.256 166 S C 0.746 175.383 174.600 0.062 0.000 1.089 166 S CA -0.636 57.681 58.200 0.194 0.000 1.020 166 S CB 0.296 63.617 63.200 0.200 0.000 1.252 166 S HN 0.424 nan 8.310 nan 0.000 0.542 167 L N 2.380 123.620 121.223 0.028 0.000 2.426 167 L HA 0.314 4.649 4.340 -0.008 0.000 0.271 167 L C 0.559 177.442 176.870 0.022 0.000 1.169 167 L CA -0.470 54.368 54.840 -0.004 0.000 0.836 167 L CB 1.050 43.102 42.059 -0.013 0.000 1.112 167 L HN 0.673 nan 8.230 nan 0.000 0.465 168 S N 1.647 117.349 115.700 0.004 0.000 2.707 168 S HA 0.222 4.687 4.470 -0.008 0.000 0.276 168 S C 0.820 175.423 174.600 0.006 0.000 1.179 168 S CA -0.827 57.379 58.200 0.010 0.000 0.992 168 S CB 1.722 64.922 63.200 0.001 0.000 1.030 168 S HN 0.676 nan 8.310 nan 0.000 0.554 169 K N 0.630 121.035 120.400 0.008 0.000 2.074 169 K HA -0.193 4.122 4.320 -0.008 0.000 0.209 169 K C 1.386 177.981 176.600 -0.009 0.000 1.048 169 K CA 1.833 58.122 56.287 0.003 0.000 0.926 169 K CB -0.394 32.108 32.500 0.004 0.000 0.713 169 K HN 0.582 nan 8.250 nan 0.000 0.444 170 N N 1.219 119.912 118.700 -0.011 0.000 2.216 170 N HA -0.118 4.617 4.740 -0.008 0.000 0.183 170 N C 1.205 176.699 175.510 -0.026 0.000 1.017 170 N CA 1.167 54.206 53.050 -0.018 0.000 0.861 170 N CB -0.312 38.165 38.487 -0.017 0.000 0.986 170 N HN 0.268 nan 8.380 nan 0.000 0.428 171 D N 0.984 121.367 120.400 -0.028 0.000 2.117 171 D HA -0.053 4.582 4.640 -0.008 0.000 0.197 171 D C 2.102 178.376 176.300 -0.044 0.000 0.987 171 D CA 0.526 54.501 54.000 -0.042 0.000 0.829 171 D CB -0.182 40.588 40.800 -0.050 0.000 0.961 171 D HN 0.273 nan 8.370 nan 0.000 0.460 172 I N 0.503 121.054 120.570 -0.032 0.000 2.179 172 I HA -0.246 3.919 4.170 -0.008 0.000 0.242 172 I C 2.409 178.502 176.117 -0.041 0.000 1.088 172 I CA 0.554 61.834 61.300 -0.033 0.000 1.357 172 I CB -0.141 37.850 38.000 -0.014 0.000 1.051 172 I HN 0.004 nan 8.210 nan 0.000 0.409 173 L N 1.159 122.361 121.223 -0.036 0.000 2.017 173 L HA -0.086 4.249 4.340 -0.008 0.000 0.208 173 L C 2.355 179.201 176.870 -0.041 0.000 1.073 173 L CA 2.327 57.144 54.840 -0.039 0.000 0.745 173 L CB -1.343 40.697 42.059 -0.032 0.000 0.894 173 L HN 0.197 nan 8.230 nan 0.000 0.432 174 G N -1.175 107.602 108.800 -0.039 0.000 2.513 174 G HA2 -0.343 3.612 3.960 -0.008 0.000 0.219 174 G HA3 -0.343 3.612 3.960 -0.008 0.000 0.219 174 G C 1.472 176.345 174.900 -0.044 0.000 1.160 174 G CA 1.008 46.084 45.100 -0.040 0.000 0.767 174 G HN 0.592 nan 8.290 nan 0.000 0.571 175 Q N -0.254 119.515 119.800 -0.051 0.000 2.061 175 Q HA -0.048 4.287 4.340 -0.008 0.000 0.204 175 Q C 2.705 178.675 176.000 -0.050 0.000 0.984 175 Q CA 1.196 56.967 55.803 -0.054 0.000 0.846 175 Q CB -0.230 28.470 28.738 -0.064 0.000 0.902 175 Q HN 0.571 nan 8.270 nan 0.000 0.421 176 I N 0.656 121.193 120.570 -0.055 0.000 2.361 176 I HA -0.289 3.876 4.170 -0.008 0.000 0.251 176 I C 2.210 178.299 176.117 -0.047 0.000 1.133 176 I CA 1.180 62.445 61.300 -0.057 0.000 1.413 176 I CB -0.266 37.694 38.000 -0.066 0.000 1.073 176 I HN 0.274 nan 8.210 nan 0.000 0.424 177 Q N 0.220 119.995 119.800 -0.042 0.000 2.230 177 Q HA -0.159 4.176 4.340 -0.008 0.000 0.202 177 Q C 2.210 178.192 176.000 -0.031 0.000 0.963 177 Q CA 0.901 56.682 55.803 -0.035 0.000 0.866 177 Q CB -0.032 28.687 28.738 -0.032 0.000 0.931 177 Q HN 0.329 nan 8.270 nan 0.000 0.452 178 R N -0.423 120.058 120.500 -0.032 0.000 2.148 178 R HA -0.076 4.259 4.340 -0.008 0.000 0.227 178 R C 1.822 178.108 176.300 -0.023 0.000 1.103 178 R CA 0.815 56.898 56.100 -0.027 0.000 0.983 178 R CB 0.120 30.403 30.300 -0.029 0.000 0.874 178 R HN 0.074 nan 8.270 nan 0.000 0.451 179 V N -0.219 119.681 119.914 -0.025 0.000 2.502 179 V HA 0.027 4.142 4.120 -0.008 0.000 0.234 179 V C 0.209 176.290 176.094 -0.022 0.000 1.072 179 V CA 0.831 63.118 62.300 -0.020 0.000 1.094 179 V CB -0.167 31.644 31.823 -0.019 0.000 0.761 179 V HN 0.251 nan 8.190 nan 0.000 0.489 180 N N 0.794 119.477 118.700 -0.029 0.000 2.500 180 N HA 0.429 5.164 4.740 -0.008 0.000 0.236 180 N C 0.631 176.123 175.510 -0.030 0.000 1.022 180 N CA 0.351 53.383 53.050 -0.030 0.000 0.935 180 N CB 1.471 39.936 38.487 -0.038 0.000 1.147 180 N HN 0.388 nan 8.380 nan 0.000 0.512 181 A N 2.557 125.362 122.820 -0.025 0.000 2.168 181 A HA -0.147 4.168 4.320 -0.008 0.000 0.215 181 A C 1.844 179.414 177.584 -0.024 0.000 1.152 181 A CA 0.592 52.615 52.037 -0.024 0.000 0.716 181 A CB -0.239 18.749 19.000 -0.020 0.000 0.794 181 A HN 0.740 nan 8.150 nan 0.000 0.465 182 N N 0.359 119.044 118.700 -0.026 0.000 2.453 182 N HA -0.064 4.671 4.740 -0.008 0.000 0.183 182 N C 0.324 175.816 175.510 -0.029 0.000 1.041 182 N CA 0.475 53.509 53.050 -0.026 0.000 0.900 182 N CB -0.277 38.194 38.487 -0.026 0.000 0.961 182 N HN 0.315 nan 8.380 nan 0.000 0.443 183 I N 2.469 123.018 120.570 -0.034 0.000 2.452 183 I HA 0.025 4.190 4.170 -0.008 0.000 0.287 183 I C 1.350 177.448 176.117 -0.032 0.000 1.079 183 I CA 0.216 61.493 61.300 -0.038 0.000 1.387 183 I CB 0.834 38.806 38.000 -0.046 0.000 1.404 183 I HN 0.147 nan 8.210 nan 0.000 0.522 184 T N 0.590 115.126 114.554 -0.030 0.000 2.975 184 T HA 0.212 4.556 4.350 -0.008 0.000 0.257 184 T C 0.532 175.217 174.700 -0.025 0.000 1.003 184 T CA 0.145 62.230 62.100 -0.025 0.000 0.932 184 T CB 0.271 69.126 68.868 -0.021 0.000 1.087 184 T HN 0.639 nan 8.240 nan 0.000 0.512 185 S N 0.389 116.071 115.700 -0.029 0.000 2.611 185 S HA 0.686 5.151 4.470 -0.008 0.000 0.268 185 S C -1.965 172.614 174.600 -0.034 0.000 1.156 185 S CA -1.179 57.004 58.200 -0.028 0.000 0.817 185 S CB 1.064 64.251 63.200 -0.022 0.000 1.122 185 S HN 0.266 nan 8.310 nan 0.000 0.466 186 L N 1.937 123.141 121.223 -0.032 0.000 2.349 186 L HA 0.563 4.897 4.340 -0.008 0.000 0.278 186 L C -0.594 176.259 176.870 -0.029 0.000 0.996 186 L CA -1.201 53.615 54.840 -0.039 0.000 0.825 186 L CB 1.925 43.960 42.059 -0.040 0.000 1.243 186 L HN 0.610 nan 8.230 nan 0.000 0.412 187 V N 2.008 121.903 119.914 -0.033 0.000 2.673 187 V HA -0.057 4.058 4.120 -0.008 0.000 0.303 187 V C 0.662 176.749 176.094 -0.013 0.000 1.046 187 V CA -0.197 62.090 62.300 -0.020 0.000 1.126 187 V CB 0.776 32.586 31.823 -0.021 0.000 0.934 187 V HN 0.716 nan 8.190 nan 0.000 0.487 188 N N 4.914 123.616 118.700 0.004 0.000 2.406 188 N HA 0.067 4.802 4.740 -0.008 0.000 0.269 188 N C -0.586 174.947 175.510 0.037 0.000 1.210 188 N CA 0.020 53.081 53.050 0.019 0.000 0.966 188 N CB 0.400 38.902 38.487 0.024 0.000 1.293 188 N HN 0.442 nan 8.380 nan 0.000 0.491 189 V N 6.008 125.947 119.914 0.041 0.000 2.455 189 V HA 0.266 4.381 4.120 -0.008 0.000 0.273 189 V C -1.701 174.490 176.094 0.162 0.000 1.045 189 V CA -1.332 61.020 62.300 0.087 0.000 0.976 189 V CB 0.847 32.692 31.823 0.038 0.000 0.993 189 V HN 0.604 nan 8.190 nan 0.000 0.475 190 P HA 0.389 nan 4.420 nan 0.000 0.273 190 P C 0.684 178.104 177.300 0.201 0.000 1.250 190 P CA 1.046 64.235 63.100 0.149 0.000 0.793 190 P CB 0.523 32.285 31.700 0.103 0.000 1.011 191 G N 0.327 109.206 108.800 0.132 0.000 2.552 191 G HA2 0.009 3.964 3.960 -0.008 0.000 0.265 191 G HA3 0.009 3.964 3.960 -0.008 0.000 0.265 191 G C -0.583 174.423 174.900 0.177 0.000 1.234 191 G CA 0.159 45.315 45.100 0.094 0.000 0.944 191 G HN 1.009 nan 8.290 nan 0.000 0.568 192 S N -1.462 114.304 115.700 0.109 0.000 2.607 192 S HA 0.842 5.307 4.470 -0.008 0.000 0.273 192 S C -1.064 173.660 174.600 0.207 0.000 1.148 192 S CA -0.686 57.712 58.200 0.331 0.000 0.833 192 S CB 2.321 65.756 63.200 0.393 0.000 1.130 192 S HN 1.229 nan 8.310 nan 0.000 0.470 193 F N 0.858 120.978 119.950 0.284 0.000 2.613 193 F HA 0.524 5.046 4.527 -0.009 0.000 0.314 193 F C 0.307 175.739 175.800 -0.613 0.000 1.075 193 F CA -0.844 57.162 58.000 0.010 0.000 0.945 193 F CB 2.079 41.104 39.000 0.042 0.000 1.310 193 F HN 0.752 nan 8.300 nan 0.000 0.467 194 N N 2.123 120.513 118.700 -0.517 0.000 2.936 194 N HA 0.077 4.812 4.740 -0.008 0.000 0.243 194 N C -1.050 174.349 175.510 -0.186 0.000 1.149 194 N CA -0.134 52.525 53.050 -0.652 0.000 0.914 194 N CB 0.521 38.639 38.487 -0.616 0.000 1.179 194 N HN 0.707 nan 8.380 nan 0.000 0.502 195 E N 1.782 121.914 120.200 -0.114 0.000 2.290 195 E HA 0.144 4.489 4.350 -0.008 0.000 0.277 195 E C 0.361 176.906 176.600 -0.092 0.000 1.035 195 E CA 0.146 56.517 56.400 -0.047 0.000 0.873 195 E CB 0.292 29.996 29.700 0.007 0.000 1.029 195 E HN 0.564 nan 8.360 nan 0.000 0.419 196 N N 4.595 123.241 118.700 -0.090 0.000 2.389 196 N HA 0.321 5.056 4.740 -0.008 0.000 0.260 196 N C 0.395 175.843 175.510 -0.103 0.000 1.191 196 N CA 0.288 53.299 53.050 -0.065 0.000 0.885 196 N CB -0.431 38.073 38.487 0.029 0.000 1.162 196 N HN 0.622 nan 8.380 nan 0.000 0.512 197 M N -1.458 118.055 119.600 -0.145 0.000 7.319 197 M HA -0.220 4.255 4.480 -0.008 0.000 0.207 197 M C 0.785 176.920 176.300 -0.276 0.000 0.480 197 M CA 1.614 56.827 55.300 -0.146 0.000 1.311 197 M CB -0.997 31.606 32.600 0.005 0.000 0.421 197 M HN 2.056 nan 8.290 nan 0.000 0.201 198 A N -0.792 121.941 122.820 -0.146 0.000 2.734 198 A HA -0.161 4.154 4.320 -0.008 0.000 0.294 198 A C -0.845 176.633 177.584 -0.177 0.000 1.455 198 A CA 1.000 52.969 52.037 -0.114 0.000 0.730 198 A CB -2.452 16.498 19.000 -0.083 0.000 1.077 198 A HN 1.175 nan 8.150 nan 0.000 0.448 199 Y N 0.966 121.253 120.300 -0.022 0.000 2.802 199 Y HA 0.442 4.987 4.550 -0.009 0.000 0.330 199 Y C 1.326 177.213 175.900 -0.023 0.000 1.193 199 Y CA 0.341 58.424 58.100 -0.028 0.000 1.427 199 Y CB 0.724 39.154 38.460 -0.051 0.000 1.357 199 Y HN 0.697 nan 8.280 nan 0.000 0.501 200 T N -0.471 114.155 114.554 0.119 0.000 2.733 200 T HA 0.661 5.006 4.350 -0.008 0.000 0.294 200 T C -0.595 174.146 174.700 0.068 0.000 0.956 200 T CA -0.273 61.872 62.100 0.075 0.000 0.987 200 T CB 1.136 70.031 68.868 0.045 0.000 0.920 200 T HN 0.445 nan 8.240 nan 0.000 0.470 201 D N 1.339 121.768 120.400 0.050 0.000 2.738 201 D HA 0.499 5.134 4.640 -0.008 0.000 0.308 201 D C 0.032 176.340 176.300 0.013 0.000 1.311 201 D CA -0.382 53.641 54.000 0.038 0.000 0.799 201 D CB 0.928 41.746 40.800 0.030 0.000 1.332 201 D HN 0.688 nan 8.370 nan 0.000 0.441 202 G N 0.196 108.995 108.800 -0.001 0.000 4.178 202 G HA2 0.333 4.288 3.960 -0.008 0.000 0.287 202 G HA3 0.333 4.288 3.960 -0.008 0.000 0.287 202 G C -0.271 174.621 174.900 -0.013 0.000 1.293 202 G CA -0.241 44.860 45.100 0.002 0.000 1.393 202 G HN 0.243 nan 8.290 nan 0.000 0.623 203 S N -0.220 115.471 115.700 -0.015 0.000 2.546 203 S HA 0.191 4.656 4.470 -0.008 0.000 0.290 203 S C 0.354 174.928 174.600 -0.044 0.000 1.290 203 S CA -0.039 58.126 58.200 -0.059 0.000 1.069 203 S CB 1.701 64.827 63.200 -0.122 0.000 0.846 203 S HN 0.177 nan 8.310 nan 0.000 0.495 204 V N 4.284 124.149 119.914 -0.083 0.000 2.667 204 V HA 0.687 4.802 4.120 -0.008 0.000 0.308 204 V C -0.201 175.801 176.094 -0.153 0.000 1.048 204 V CA -0.559 61.677 62.300 -0.107 0.000 0.928 204 V CB 2.042 33.817 31.823 -0.080 0.000 1.004 204 V HN 0.735 nan 8.190 nan 0.000 0.444 205 V N 1.783 121.550 119.914 -0.245 0.000 2.876 205 V HA 0.912 5.027 4.120 -0.008 0.000 0.312 205 V C -0.543 175.376 176.094 -0.293 0.000 1.085 205 V CA -0.465 61.688 62.300 -0.245 0.000 0.945 205 V CB 1.949 33.646 31.823 -0.209 0.000 1.017 205 V HN 0.833 nan 8.190 nan 0.000 0.428 206 S N 2.560 118.158 115.700 -0.169 0.000 2.521 206 S HA 0.921 5.386 4.470 -0.008 0.000 0.295 206 S C -1.026 173.547 174.600 -0.046 0.000 1.098 206 S CA -0.382 57.742 58.200 -0.127 0.000 0.999 206 S CB 1.614 64.762 63.200 -0.086 0.000 1.034 206 S HN 1.402 nan 8.310 nan 0.000 0.483 207 V N 2.180 122.094 119.914 -0.001 0.000 2.971 207 V HA 0.932 5.047 4.120 -0.008 0.000 0.309 207 V C -0.255 176.023 176.094 0.308 0.000 1.130 207 V CA -0.776 61.649 62.300 0.207 0.000 0.964 207 V CB 1.509 33.563 31.823 0.386 0.000 1.029 207 V HN 1.149 nan 8.190 nan 0.000 0.427 208 A N 2.729 125.760 122.820 0.353 0.000 2.401 208 A HA 0.911 5.226 4.320 -0.008 0.000 0.310 208 A C -1.820 175.929 177.584 0.275 0.000 1.075 208 A CA -0.619 51.586 52.037 0.279 0.000 0.746 208 A CB 1.757 20.845 19.000 0.146 0.000 1.277 208 A HN 1.163 nan 8.150 nan 0.000 0.425 209 Y N 1.009 121.255 120.300 -0.091 0.000 2.462 209 Y HA 0.685 5.231 4.550 -0.007 0.000 0.346 209 Y C -0.346 175.511 175.900 -0.072 0.000 0.976 209 Y CA -0.324 57.601 58.100 -0.291 0.000 1.044 209 Y CB 1.986 39.852 38.460 -0.991 0.000 1.230 209 Y HN 1.145 nan 8.280 nan 0.000 0.455 210 A N 5.745 128.068 122.820 -0.828 0.000 2.488 210 A HA 0.650 4.965 4.320 -0.008 0.000 0.295 210 A C -2.605 174.510 177.584 -0.782 0.000 1.045 210 A CA -0.555 51.147 52.037 -0.558 0.000 0.703 210 A CB 1.363 20.281 19.000 -0.137 0.000 1.271 210 A HN 0.851 nan 8.150 nan 0.000 0.400 211 L N 2.099 123.032 121.223 -0.483 0.000 2.385 211 L HA 0.971 5.306 4.340 -0.008 0.000 0.273 211 L C 0.064 176.708 176.870 -0.377 0.000 0.990 211 L CA 0.686 55.336 54.840 -0.316 0.000 0.821 211 L CB 1.981 44.057 42.059 0.027 0.000 1.279 211 L HN 1.392 nan 8.230 nan 0.000 0.412 212 G N 4.189 112.640 108.800 -0.581 0.000 2.548 212 G HA2 0.436 4.391 3.960 -0.008 0.000 0.301 212 G HA3 0.436 4.391 3.960 -0.008 0.000 0.301 212 G C -1.725 173.040 174.900 -0.225 0.000 1.349 212 G CA -0.783 44.020 45.100 -0.496 0.000 0.792 212 G HN 0.580 nan 8.290 nan 0.000 0.481 213 I N 1.676 122.322 120.570 0.125 0.000 2.328 213 I HA 0.509 4.674 4.170 -0.008 0.000 0.287 213 I C 0.820 177.175 176.117 0.397 0.000 1.012 213 I CA -0.682 60.752 61.300 0.224 0.000 1.195 213 I CB 1.425 39.541 38.000 0.194 0.000 1.350 213 I HN 0.619 nan 8.210 nan 0.000 0.464 214 A N 6.225 129.271 122.820 0.376 0.000 2.425 214 A HA 0.118 4.433 4.320 -0.008 0.000 0.249 214 A C 0.530 178.205 177.584 0.151 0.000 1.084 214 A CA -0.343 51.871 52.037 0.295 0.000 0.781 214 A CB 0.220 19.368 19.000 0.246 0.000 1.019 214 A HN 0.854 nan 8.150 nan 0.000 0.490 215 N N 0.698 119.451 118.700 0.088 0.000 2.219 215 N HA 0.076 4.811 4.740 -0.008 0.000 0.263 215 N C 1.265 176.808 175.510 0.055 0.000 1.269 215 N CA 1.957 55.045 53.050 0.064 0.000 0.831 215 N CB 0.227 38.730 38.487 0.028 0.000 1.059 215 N HN 1.338 nan 8.380 nan 0.000 0.475 216 G N 2.484 111.315 108.800 0.052 0.000 2.317 216 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.227 216 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.227 216 G C 0.167 175.082 174.900 0.026 0.000 1.042 216 G CA 0.018 45.139 45.100 0.034 0.000 0.623 216 G HN 0.666 nan 8.290 nan 0.000 0.509 217 Q N 1.424 121.249 119.800 0.040 0.000 2.479 217 Q HA 0.445 4.780 4.340 -0.008 0.000 0.267 217 Q C 0.749 176.743 176.000 -0.010 0.000 1.071 217 Q CA 1.165 56.982 55.803 0.023 0.000 0.935 217 Q CB 0.574 29.341 28.738 0.048 0.000 1.295 217 Q HN 0.633 nan 8.270 nan 0.000 0.476 218 T N -1.621 112.905 114.554 -0.048 0.000 2.912 218 T HA 0.689 5.034 4.350 -0.008 0.000 0.288 218 T C -0.288 174.327 174.700 -0.143 0.000 1.030 218 T CA -0.826 61.218 62.100 -0.093 0.000 1.020 218 T CB 0.773 69.584 68.868 -0.095 0.000 1.056 218 T HN 0.412 nan 8.240 nan 0.000 0.480 219 I N 2.476 122.927 120.570 -0.198 0.000 2.354 219 I HA 0.383 4.548 4.170 -0.008 0.000 0.292 219 I C 0.040 176.007 176.117 -0.250 0.000 0.989 219 I CA -0.808 60.348 61.300 -0.239 0.000 1.188 219 I CB 1.602 39.431 38.000 -0.285 0.000 1.342 219 I HN 0.846 nan 8.210 nan 0.000 0.457 220 E N 6.399 126.443 120.200 -0.260 0.000 2.185 220 E HA 0.749 5.094 4.350 -0.008 0.000 0.261 220 E C -1.334 175.064 176.600 -0.338 0.000 0.879 220 E CA -0.907 55.334 56.400 -0.264 0.000 0.756 220 E CB 1.939 31.513 29.700 -0.211 0.000 1.152 220 E HN 0.591 nan 8.360 nan 0.000 0.416 221 A N 2.997 125.560 122.820 -0.429 0.000 2.312 221 A HA 0.662 4.977 4.320 -0.008 0.000 0.326 221 A C -0.193 177.105 177.584 -0.477 0.000 1.172 221 A CA -0.488 51.188 52.037 -0.601 0.000 0.821 221 A CB 1.588 19.981 19.000 -1.012 0.000 1.166 221 A HN 0.701 nan 8.150 nan 0.000 0.493 222 T N 0.444 114.693 114.554 -0.508 0.000 2.879 222 T HA 0.672 5.017 4.350 -0.008 0.000 0.290 222 T C -0.938 173.530 174.700 -0.387 0.000 0.993 222 T CA -0.402 61.513 62.100 -0.309 0.000 0.975 222 T CB 0.066 68.833 68.868 -0.167 0.000 0.981 222 T HN 0.300 nan 8.240 nan 0.000 0.439 223 F N 3.119 123.010 119.950 -0.099 0.000 2.379 223 F HA 0.437 4.959 4.527 -0.008 0.000 0.332 223 F C 1.731 177.509 175.800 -0.038 0.000 1.096 223 F CA -1.035 56.928 58.000 -0.063 0.000 1.105 223 F CB 1.077 40.041 39.000 -0.059 0.000 1.189 223 F HN 0.504 nan 8.300 nan 0.000 0.515 224 N N 0.465 119.250 118.700 0.141 0.000 2.396 224 N HA -0.060 4.675 4.740 -0.008 0.000 0.180 224 N C -0.056 175.503 175.510 0.083 0.000 1.028 224 N CA 0.826 53.925 53.050 0.081 0.000 0.893 224 N CB 0.073 38.598 38.487 0.063 0.000 0.967 224 N HN 0.558 nan 8.380 nan 0.000 0.440 225 Q N -0.684 119.183 119.800 0.113 0.000 2.421 225 Q HA 0.512 4.847 4.340 -0.008 0.000 0.280 225 Q C -0.955 175.067 176.000 0.037 0.000 1.085 225 Q CA -0.799 55.041 55.803 0.061 0.000 0.807 225 Q CB 2.282 31.047 28.738 0.044 0.000 1.405 225 Q HN 0.050 nan 8.270 nan 0.000 0.419 226 A N 1.206 124.026 122.820 0.001 0.000 2.567 226 A HA 0.211 4.526 4.320 -0.008 0.000 0.240 226 A C 0.052 177.577 177.584 -0.097 0.000 1.053 226 A CA -0.012 52.002 52.037 -0.038 0.000 0.755 226 A CB 0.023 19.005 19.000 -0.031 0.000 0.978 226 A HN 0.373 nan 8.150 nan 0.000 0.507 227 V N 3.775 123.578 119.914 -0.184 0.000 2.348 227 V HA 0.343 4.458 4.120 -0.008 0.000 0.270 227 V C 1.276 177.277 176.094 -0.154 0.000 1.037 227 V CA 0.730 62.876 62.300 -0.257 0.000 0.872 227 V CB 0.673 32.189 31.823 -0.512 0.000 1.002 227 V HN 1.155 nan 8.190 nan 0.000 0.464 228 T N -0.411 114.079 114.554 -0.106 0.000 3.058 228 T HA 0.194 4.539 4.350 -0.008 0.000 0.278 228 T C 0.570 175.236 174.700 -0.056 0.000 0.974 228 T CA 0.479 62.538 62.100 -0.070 0.000 0.893 228 T CB 0.496 69.335 68.868 -0.048 0.000 1.138 228 T HN 0.698 nan 8.240 nan 0.000 0.529 229 T N -0.176 114.340 114.554 -0.063 0.000 2.831 229 T HA 0.619 4.964 4.350 -0.008 0.000 0.287 229 T C -0.595 174.081 174.700 -0.039 0.000 1.070 229 T CA -0.541 61.534 62.100 -0.041 0.000 1.010 229 T CB 1.500 70.350 68.868 -0.030 0.000 1.264 229 T HN 0.089 nan 8.240 nan 0.000 0.532 230 S N 1.141 116.829 115.700 -0.020 0.000 2.544 230 S HA 0.467 4.932 4.470 -0.008 0.000 0.290 230 S C 0.102 174.701 174.600 -0.001 0.000 1.276 230 S CA -0.400 57.796 58.200 -0.006 0.000 1.075 230 S CB 0.061 63.262 63.200 0.001 0.000 0.849 230 S HN 0.929 nan 8.310 nan 0.000 0.494 231 T N 2.266 116.830 114.554 0.016 0.000 2.932 231 T HA 0.436 4.781 4.350 -0.008 0.000 0.318 231 T C -1.563 173.200 174.700 0.105 0.000 1.265 231 T CA -0.518 61.608 62.100 0.042 0.000 1.036 231 T CB 1.530 70.401 68.868 0.005 0.000 1.209 231 T HN 0.482 nan 8.240 nan 0.000 0.484 232 Q N 3.060 122.928 119.800 0.113 0.000 2.309 232 Q HA 0.682 5.017 4.340 -0.008 0.000 0.264 232 Q C -0.837 175.292 176.000 0.216 0.000 1.008 232 Q CA -0.959 54.909 55.803 0.108 0.000 0.853 232 Q CB 1.929 30.674 28.738 0.012 0.000 1.314 232 Q HN 0.727 nan 8.270 nan 0.000 0.448 233 W N -0.395 120.976 121.300 0.119 0.000 2.761 233 W HA 0.848 5.504 4.660 -0.008 0.000 0.340 233 W C -0.815 175.753 176.519 0.082 0.000 1.072 233 W CA -1.091 56.337 57.345 0.139 0.000 1.215 233 W CB 1.508 31.120 29.460 0.253 0.000 1.420 233 W HN 0.694 nan 8.180 nan 0.000 0.519 234 S N 1.772 117.593 115.700 0.201 0.000 2.575 234 S HA 0.720 5.185 4.470 -0.008 0.000 0.278 234 S C -1.316 173.372 174.600 0.147 0.000 1.139 234 S CA -0.277 57.934 58.200 0.019 0.000 0.954 234 S CB 1.150 64.304 63.200 -0.077 0.000 1.054 234 S HN 1.049 nan 8.310 nan 0.000 0.483 235 A N 5.709 128.640 122.820 0.185 0.000 3.082 235 A HA 0.643 4.958 4.320 -0.008 0.000 0.328 235 A C -3.019 174.687 177.584 0.204 0.000 1.089 235 A CA -1.422 50.760 52.037 0.241 0.000 0.802 235 A CB 0.272 19.468 19.000 0.326 0.000 1.138 235 A HN 0.572 nan 8.150 nan 0.000 0.474 236 P HA 0.195 nan 4.420 nan 0.000 0.265 236 P C -0.533 176.858 177.300 0.153 0.000 1.193 236 P CA 0.137 63.317 63.100 0.134 0.000 0.765 236 P CB 0.655 32.428 31.700 0.121 0.000 0.823 237 L N 4.102 125.391 121.223 0.109 0.000 2.316 237 L HA 0.401 4.735 4.340 -0.008 0.000 0.280 237 L C -0.638 176.268 176.870 0.060 0.000 1.006 237 L CA -0.254 54.624 54.840 0.063 0.000 0.836 237 L CB 0.450 42.508 42.059 -0.002 0.000 1.221 237 L HN 0.223 nan 8.230 nan 0.000 0.418 238 N N 3.277 122.010 118.700 0.056 0.000 2.498 238 N HA 0.648 5.383 4.740 -0.008 0.000 0.287 238 N C -1.262 174.272 175.510 0.040 0.000 1.097 238 N CA -0.638 52.430 53.050 0.030 0.000 0.973 238 N CB 1.973 40.459 38.487 -0.003 0.000 1.153 238 N HN 0.337 nan 8.380 nan 0.000 0.472 239 V N 0.812 120.720 119.914 -0.011 0.000 2.604 239 V HA 0.785 4.900 4.120 -0.008 0.000 0.305 239 V C -0.544 175.430 176.094 -0.200 0.000 1.043 239 V CA -0.851 61.390 62.300 -0.098 0.000 0.888 239 V CB 1.460 33.295 31.823 0.021 0.000 0.995 239 V HN 0.788 nan 8.190 nan 0.000 0.429 240 A N 5.768 128.406 122.820 -0.303 0.000 2.332 240 A HA 0.820 5.135 4.320 -0.008 0.000 0.300 240 A C -0.879 176.468 177.584 -0.394 0.000 1.153 240 A CA -0.470 51.392 52.037 -0.292 0.000 0.764 240 A CB 0.713 19.573 19.000 -0.233 0.000 1.174 240 A HN 0.604 nan 8.150 nan 0.000 0.467 241 I N 3.217 123.543 120.570 -0.408 0.000 2.353 241 I HA 0.471 4.636 4.170 -0.008 0.000 0.293 241 I C 0.707 176.509 176.117 -0.525 0.000 0.992 241 I CA 0.223 61.149 61.300 -0.622 0.000 1.268 241 I CB 0.981 38.441 38.000 -0.901 0.000 1.387 241 I HN 0.800 nan 8.210 nan 0.000 0.478 242 T N 2.986 117.169 114.554 -0.617 0.000 2.864 242 T HA 0.692 5.037 4.350 -0.008 0.000 0.289 242 T C -1.129 173.106 174.700 -0.774 0.000 1.082 242 T CA -0.745 61.052 62.100 -0.505 0.000 1.009 242 T CB 1.883 70.601 68.868 -0.250 0.000 1.234 242 T HN 0.259 nan 8.240 nan 0.000 0.526 243 Y N 0.035 120.254 120.300 -0.136 0.000 2.327 243 Y HA 0.487 5.032 4.550 -0.008 0.000 0.325 243 Y C 0.009 175.820 175.900 -0.148 0.000 0.999 243 Y CA -1.403 56.631 58.100 -0.110 0.000 1.195 243 Y CB 0.958 39.406 38.460 -0.019 0.000 1.132 243 Y HN 0.847 nan 8.280 nan 0.000 0.455 255 W N 2.920 124.274 121.300 0.090 0.000 2.391 255 W HA 0.661 5.316 4.660 -0.009 0.000 0.311 255 W C 1.082 177.685 176.519 0.140 0.000 1.087 255 W CA -0.786 56.612 57.345 0.088 0.000 1.209 255 W CB 1.972 31.457 29.460 0.041 0.000 1.273 255 W HN 0.478 nan 8.180 nan 0.000 0.482 256 M N 1.658 121.477 119.600 0.365 0.000 2.751 256 M HA 0.090 4.565 4.480 -0.008 0.000 0.252 256 M C 0.478 177.051 176.300 0.455 0.000 1.264 256 M CA 1.358 56.911 55.300 0.423 0.000 1.237 256 M CB 0.212 33.180 32.600 0.613 0.000 1.242 256 M HN 0.506 nan 8.290 nan 0.000 0.525 257 T N -0.128 114.764 114.554 0.565 0.000 0.541 257 T HA -0.106 4.239 4.350 -0.008 0.000 0.774 257 T C 0.102 175.212 174.700 0.683 0.000 0.992 257 T CA 0.350 62.873 62.100 0.704 0.000 4.077 257 T CB -0.867 68.307 68.868 0.510 0.000 2.303 257 T HN 0.757 nan 8.240 nan 0.000 0.398 258 G N 1.793 111.061 108.800 0.780 0.000 2.474 258 G HA2 0.348 4.303 3.960 -0.008 0.000 0.233 258 G HA3 0.348 4.303 3.960 -0.008 0.000 0.233 258 G C -0.125 175.017 174.900 0.403 0.000 1.278 258 G CA -0.033 45.460 45.100 0.655 0.000 0.861 258 G HN 0.771 nan 8.290 nan 0.000 0.567 259 D N 1.010 121.590 120.400 0.300 0.000 2.545 259 D HA 0.111 4.746 4.640 -0.008 0.000 0.227 259 D C 0.316 176.706 176.300 0.151 0.000 1.150 259 D CA -0.098 54.055 54.000 0.255 0.000 1.046 259 D CB -0.163 40.718 40.800 0.135 0.000 1.098 259 D HN 0.246 nan 8.370 nan 0.000 0.502 260 F N 2.003 121.975 119.950 0.037 0.000 2.623 260 F HA 0.003 4.525 4.527 -0.009 0.000 0.383 260 F C 0.261 175.992 175.800 -0.114 0.000 1.077 260 F CA 0.235 58.227 58.000 -0.015 0.000 1.268 260 F CB 0.229 39.218 39.000 -0.019 0.000 1.053 260 F HN 0.099 nan 8.300 nan 0.000 0.571 261 N N 3.524 121.743 118.700 -0.801 0.000 2.296 261 N HA 0.709 5.444 4.740 -0.008 0.000 0.294 261 N C -0.548 174.357 175.510 -1.007 0.000 1.033 261 N CA -0.639 51.999 53.050 -0.687 0.000 0.839 261 N CB 1.868 40.146 38.487 -0.349 0.000 1.395 261 N HN 0.791 nan 8.380 nan 0.000 0.479 262 G N -0.342 108.056 108.800 -0.672 0.000 2.727 262 G HA2 0.670 4.625 3.960 -0.008 0.000 0.289 262 G HA3 0.670 4.625 3.960 -0.008 0.000 0.289 262 G C -1.616 173.219 174.900 -0.109 0.000 1.418 262 G CA -0.403 44.462 45.100 -0.391 0.000 0.818 262 G HN 0.385 nan 8.290 nan 0.000 0.486 263 S N -1.385 114.305 115.700 -0.016 0.000 2.572 263 S HA 0.535 5.000 4.470 -0.008 0.000 0.274 263 S C -1.091 173.541 174.600 0.053 0.000 1.150 263 S CA -0.465 57.747 58.200 0.021 0.000 0.944 263 S CB 1.598 64.799 63.200 0.002 0.000 1.071 263 S HN 0.877 nan 8.310 nan 0.000 0.479 264 V N 4.109 124.065 119.914 0.070 0.000 2.333 264 V HA 0.357 4.472 4.120 -0.008 0.000 0.274 264 V C -0.076 176.060 176.094 0.070 0.000 1.028 264 V CA -0.841 61.505 62.300 0.076 0.000 0.851 264 V CB 1.062 32.943 31.823 0.096 0.000 1.000 264 V HN 0.872 nan 8.190 nan 0.000 0.456 265 D N 5.160 125.585 120.400 0.041 0.000 2.339 265 D HA 0.354 4.989 4.640 -0.008 0.000 0.256 265 D C -0.422 175.890 176.300 0.020 0.000 1.214 265 D CA 0.201 54.210 54.000 0.016 0.000 0.877 265 D CB 0.542 41.328 40.800 -0.022 0.000 1.111 265 D HN 0.487 nan 8.370 nan 0.000 0.478 266 I N 3.499 124.091 120.570 0.036 0.000 2.436 266 I HA 0.723 4.888 4.170 -0.008 0.000 0.289 266 I C 0.851 176.853 176.117 -0.193 0.000 1.010 266 I CA -0.480 60.860 61.300 0.066 0.000 1.098 266 I CB 1.811 39.950 38.000 0.232 0.000 1.266 266 I HN 0.537 nan 8.210 nan 0.000 0.434 267 G N 3.377 111.902 108.800 -0.459 0.000 2.336 267 G HA2 0.644 4.599 3.960 -0.008 0.000 0.286 267 G HA3 0.644 4.599 3.960 -0.008 0.000 0.286 267 G C -1.054 173.256 174.900 -0.983 0.000 1.269 267 G CA 0.046 44.237 45.100 -1.515 0.000 0.873 267 G HN 0.973 nan 8.290 nan 0.000 0.494 268 G N -1.513 106.566 108.800 -1.201 0.000 2.341 268 G HA2 0.713 4.668 3.960 -0.008 0.000 0.299 268 G HA3 0.713 4.668 3.960 -0.008 0.000 0.299 268 G C -0.867 173.897 174.900 -0.227 0.000 1.274 268 G CA 0.885 45.764 45.100 -0.370 0.000 0.853 268 G HN 2.026 nan 8.290 nan 0.000 0.493 269 S N -0.655 115.083 115.700 0.063 0.000 2.532 269 S HA 0.712 5.177 4.470 -0.008 0.000 0.299 269 S C -0.566 174.152 174.600 0.197 0.000 1.105 269 S CA -0.688 57.587 58.200 0.124 0.000 1.018 269 S CB 1.604 64.833 63.200 0.048 0.000 1.021 269 S HN 0.704 nan 8.310 nan 0.000 0.483 270 I N 2.755 123.448 120.570 0.206 0.000 2.301 270 I HA 0.265 4.430 4.170 -0.008 0.000 0.292 270 I C 0.552 176.704 176.117 0.059 0.000 1.046 270 I CA -0.202 61.173 61.300 0.125 0.000 1.282 270 I CB 1.202 39.241 38.000 0.065 0.000 1.409 270 I HN 0.649 nan 8.210 nan 0.000 0.484 271 T N 5.523 120.106 114.554 0.049 0.000 2.837 271 T HA 0.712 5.057 4.350 -0.008 0.000 0.285 271 T C -0.052 174.656 174.700 0.012 0.000 0.984 271 T CA -0.348 61.770 62.100 0.029 0.000 1.049 271 T CB 0.870 69.757 68.868 0.032 0.000 0.947 271 T HN 0.702 nan 8.240 nan 0.000 0.472 272 A N 0.000 122.823 122.820 0.005 0.000 2.254 272 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 272 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 272 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486