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 1q9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFPGSVIRKL SHSEEVFAQY EVFTSMTIQL RGVIDVDALS DAFDALLETH DATA SEQUENCE PVLASHLEQS SDGGWNLVAD DLLHSGICVI DXXXXXXXXX XXXAELRLDQ DATA SEQUENCE SVSLLHLQLI LREGGAELTL YLHHCMADGH HGAVLVDELF SRYTDAVTTG DATA SEQUENCE DPGPITPQPT PLSMEAVLAQ RGIRKXXXXX AERFMSVMYA YXXXXXXXXX DATA SEQUENCE XXXXPGLPQA VPVTRLWLSK QQTSDLMAFG REHRLSLNAV VAAAILLTEW DATA SEQUENCE QLRNTPHVPI PYVYPVDLRF VLAPPVAPTE ATNLLGAASY LAEIGPNTDI DATA SEQUENCE VDLASDIVAT LRADLANGVI QQSGLHFGTA FEGTPPGLPP LVFCTDATSF DATA SEQUENCE PTMRTPPGLE IEDIKGQFYC SISVPLDLYS CAVYAGQLII EHHGHIAEPG DATA SEQUENCE KSLEAIRSLL CTVPSEYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.194 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 F N 3.249 123.197 119.950 -0.003 0.000 2.429 2 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 2 F C -1.756 174.050 175.800 0.011 0.000 1.109 2 F CA -1.904 56.098 58.000 0.004 0.000 1.232 2 F CB -0.153 38.851 39.000 0.006 0.000 1.157 2 F HN 0.098 nan 8.300 nan 0.000 0.564 3 P HA 0.115 nan 4.420 nan 0.000 0.262 3 P C 0.622 178.004 177.300 0.137 0.000 1.182 3 P CA 1.038 64.200 63.100 0.102 0.000 0.761 3 P CB 0.806 32.548 31.700 0.070 0.000 0.795 4 G N 2.168 111.043 108.800 0.124 0.000 2.284 4 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G C 0.281 175.231 174.900 0.083 0.000 1.009 4 G CA 0.223 45.394 45.100 0.118 0.000 0.625 4 G HN 0.850 nan 8.290 nan 0.000 0.501 5 S N 0.134 115.884 115.700 0.083 0.000 2.601 5 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 5 S C 0.326 174.939 174.600 0.021 0.000 1.305 5 S CA -0.211 58.021 58.200 0.054 0.000 1.022 5 S CB 2.321 65.564 63.200 0.072 0.000 0.940 5 S HN 1.010 nan 8.310 nan 0.000 0.525 6 V N 3.410 123.329 119.914 0.009 0.000 2.470 6 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 6 V C 1.230 177.322 176.094 -0.004 0.000 1.040 6 V CA -0.126 62.169 62.300 -0.008 0.000 1.008 6 V CB 0.042 31.863 31.823 -0.004 0.000 0.990 6 V HN 0.914 nan 8.190 nan 0.000 0.477 7 I N 4.332 124.892 120.570 -0.016 0.000 2.206 7 I HA 0.080 4.250 4.170 -0.000 0.000 0.239 7 I C 1.143 177.259 176.117 -0.002 0.000 1.078 7 I CA 0.998 62.294 61.300 -0.007 0.000 1.367 7 I CB 0.030 38.019 38.000 -0.019 0.000 1.078 7 I HN 0.713 nan 8.210 nan 0.000 0.413 8 R N 0.819 121.316 120.500 -0.005 0.000 2.739 8 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 8 R C -1.481 174.824 176.300 0.008 0.000 1.044 8 R CA -0.779 55.323 56.100 0.004 0.000 0.885 8 R CB 1.360 31.664 30.300 0.007 0.000 1.260 8 R HN -0.172 nan 8.270 nan 0.000 0.477 9 K N 1.973 122.383 120.400 0.016 0.000 2.202 9 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 9 K C -0.225 176.392 176.600 0.028 0.000 1.010 9 K CA -0.444 55.859 56.287 0.028 0.000 0.940 9 K CB 0.718 33.230 32.500 0.021 0.000 0.983 9 K HN 0.443 nan 8.250 nan 0.000 0.475 10 L N 2.356 123.606 121.223 0.045 0.000 2.417 10 L HA 0.127 4.467 4.340 -0.000 0.000 0.268 10 L C 0.480 177.348 176.870 -0.005 0.000 1.158 10 L CA -0.349 54.505 54.840 0.023 0.000 0.819 10 L CB 1.333 43.405 42.059 0.021 0.000 1.112 10 L HN 0.757 nan 8.230 nan 0.000 0.458 11 S N -0.316 115.387 115.700 0.005 0.000 2.601 11 S HA 0.109 4.579 4.470 -0.000 0.000 0.271 11 S C 0.954 175.548 174.600 -0.011 0.000 1.305 11 S CA -0.488 57.727 58.200 0.024 0.000 1.022 11 S CB 0.783 64.011 63.200 0.047 0.000 0.940 11 S HN 0.620 nan 8.310 nan 0.000 0.525 12 H N 1.655 120.721 119.070 -0.008 0.000 2.431 12 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 12 H C 2.376 177.638 175.328 -0.110 0.000 1.115 12 H CA 2.060 58.096 56.048 -0.020 0.000 1.277 12 H CB -0.353 29.406 29.762 -0.004 0.000 1.372 12 H HN 0.710 nan 8.280 nan 0.000 0.516 13 S N 0.091 115.732 115.700 -0.097 0.000 2.402 13 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 13 S C 1.766 176.222 174.600 -0.240 0.000 1.021 13 S CA 1.207 59.143 58.200 -0.440 0.000 0.974 13 S CB 0.043 62.989 63.200 -0.424 0.000 0.800 13 S HN 0.578 nan 8.310 nan 0.000 0.484 14 E N 0.554 120.730 120.200 -0.040 0.000 2.230 14 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 14 E C 1.977 178.571 176.600 -0.011 0.000 0.987 14 E CA 0.682 57.160 56.400 0.130 0.000 0.841 14 E CB -0.129 29.640 29.700 0.116 0.000 0.783 14 E HN 0.661 nan 8.360 nan 0.000 0.481 15 E N 0.951 121.087 120.200 -0.107 0.000 2.219 15 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 15 E C 2.163 178.630 176.600 -0.220 0.000 0.998 15 E CA 1.020 57.322 56.400 -0.164 0.000 0.818 15 E CB -0.099 29.587 29.700 -0.024 0.000 0.741 15 E HN 0.100 nan 8.360 nan 0.000 0.477 16 V N 0.866 120.581 119.914 -0.332 0.000 2.282 16 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 16 V C 1.967 177.776 176.094 -0.476 0.000 1.057 16 V CA 2.023 64.069 62.300 -0.424 0.000 1.032 16 V CB -0.730 30.665 31.823 -0.714 0.000 0.645 16 V HN 0.245 nan 8.190 nan 0.000 0.447 17 F N 0.667 120.468 119.950 -0.248 0.000 2.365 17 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 17 F C 2.330 178.028 175.800 -0.170 0.000 1.090 17 F CA 0.988 58.789 58.000 -0.330 0.000 1.408 17 F CB -0.696 38.101 39.000 -0.339 0.000 1.060 17 F HN 0.116 nan 8.300 nan 0.000 0.534 18 A N -0.234 122.474 122.820 -0.188 0.000 1.903 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.213 18 A C 2.139 179.408 177.584 -0.525 0.000 1.185 18 A CA 0.937 52.595 52.037 -0.632 0.000 0.628 18 A CB -0.736 17.316 19.000 -1.580 0.000 0.830 18 A HN 0.394 nan 8.150 nan 0.000 0.446 19 Q N -1.866 117.785 119.800 -0.248 0.000 2.291 19 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 19 Q C 0.114 176.057 176.000 -0.094 0.000 0.976 19 Q CA 1.434 57.244 55.803 0.012 0.000 0.875 19 Q CB -0.093 28.721 28.738 0.128 0.000 0.927 19 Q HN 0.743 nan 8.270 nan 0.000 0.450 20 Y N 0.297 120.546 120.300 -0.085 0.000 2.716 20 Y HA 0.260 4.810 4.550 -0.000 0.000 0.260 20 Y C -0.485 175.415 175.900 -0.000 0.000 1.141 20 Y CA -0.619 57.461 58.100 -0.034 0.000 1.168 20 Y CB 0.578 38.989 38.460 -0.082 0.000 1.189 20 Y HN 0.036 nan 8.280 nan 0.000 0.549 21 E N 0.439 120.719 120.200 0.133 0.000 2.165 21 E HA -0.189 4.161 4.350 -0.000 0.000 0.203 21 E C -0.540 176.202 176.600 0.237 0.000 1.335 21 E CA 0.430 56.984 56.400 0.258 0.000 0.708 21 E CB -0.884 28.993 29.700 0.295 0.000 1.105 21 E HN 0.100 nan 8.360 nan 0.000 0.346 22 V N 1.391 121.267 119.914 -0.064 0.000 2.508 22 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 22 V C 0.267 176.143 176.094 -0.363 0.000 1.041 22 V CA 0.585 62.767 62.300 -0.196 0.000 1.016 22 V CB 0.042 31.558 31.823 -0.512 0.000 0.984 22 V HN 0.120 nan 8.190 nan 0.000 0.478 23 F N 1.957 121.850 119.950 -0.094 0.000 2.563 23 F HA 0.620 5.147 4.527 -0.000 0.000 0.316 23 F C 0.474 176.426 175.800 0.254 0.000 1.076 23 F CA -0.479 57.534 58.000 0.022 0.000 0.921 23 F CB 2.433 41.532 39.000 0.165 0.000 1.209 23 F HN 0.340 nan 8.300 nan 0.000 0.462 24 T N 1.211 116.001 114.554 0.395 0.000 2.829 24 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 24 T C -0.711 174.135 174.700 0.243 0.000 0.999 24 T CA -0.847 61.495 62.100 0.405 0.000 0.983 24 T CB 1.474 70.494 68.868 0.253 0.000 0.968 24 T HN 0.591 nan 8.240 nan 0.000 0.446 25 S N 2.040 117.833 115.700 0.154 0.000 2.566 25 S HA 0.861 5.330 4.470 -0.000 0.000 0.298 25 S C -0.858 173.683 174.600 -0.097 0.000 1.083 25 S CA -0.990 57.123 58.200 -0.144 0.000 0.978 25 S CB 1.791 64.796 63.200 -0.324 0.000 1.073 25 S HN 0.555 nan 8.310 nan 0.000 0.491 26 M N 2.149 121.647 119.600 -0.170 0.000 2.183 26 M HA 0.476 4.956 4.480 -0.000 0.000 0.277 26 M C -1.503 174.704 176.300 -0.155 0.000 0.995 26 M CA 0.038 55.270 55.300 -0.113 0.000 0.969 26 M CB 1.842 34.411 32.600 -0.051 0.000 1.659 26 M HN 0.829 nan 8.290 nan 0.000 0.462 27 T N 5.811 120.286 114.554 -0.131 0.000 2.792 27 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 27 T C -0.637 174.014 174.700 -0.082 0.000 0.990 27 T CA -0.312 61.729 62.100 -0.099 0.000 0.960 27 T CB 0.568 69.394 68.868 -0.070 0.000 0.939 27 T HN 0.477 nan 8.240 nan 0.000 0.439 28 I N 3.335 123.884 120.570 -0.035 0.000 2.330 28 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 28 I C 0.121 176.253 176.117 0.026 0.000 1.001 28 I CA -0.679 60.625 61.300 0.007 0.000 1.193 28 I CB 1.573 39.665 38.000 0.154 0.000 1.345 28 I HN 0.399 nan 8.210 nan 0.000 0.461 29 Q N 6.759 126.566 119.800 0.012 0.000 2.293 29 Q HA 0.507 4.847 4.340 -0.000 0.000 0.263 29 Q C -1.325 174.698 176.000 0.040 0.000 1.002 29 Q CA 0.419 56.229 55.803 0.012 0.000 0.910 29 Q CB 0.609 29.344 28.738 -0.005 0.000 1.185 29 Q HN 0.606 nan 8.270 nan 0.000 0.401 30 L N 3.350 124.594 121.223 0.035 0.000 2.304 30 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 30 L C -0.176 176.716 176.870 0.037 0.000 1.010 30 L CA -1.199 53.672 54.840 0.051 0.000 0.813 30 L CB 1.800 43.888 42.059 0.047 0.000 1.315 30 L HN 0.583 nan 8.230 nan 0.000 0.445 31 R N 0.309 120.838 120.500 0.048 0.000 2.531 31 R HA 0.628 4.968 4.340 -0.000 0.000 0.293 31 R C -0.754 175.575 176.300 0.048 0.000 1.124 31 R CA 0.185 56.308 56.100 0.039 0.000 0.945 31 R CB 1.543 31.865 30.300 0.037 0.000 1.195 31 R HN 0.880 nan 8.270 nan 0.000 0.433 32 G N 1.168 109.992 108.800 0.041 0.000 2.302 32 G HA2 0.015 3.975 3.960 -0.000 0.000 0.276 32 G HA3 0.015 3.975 3.960 -0.000 0.000 0.276 32 G C -1.734 173.195 174.900 0.048 0.000 1.316 32 G CA -0.478 44.651 45.100 0.049 0.000 0.988 32 G HN 0.379 nan 8.290 nan 0.000 0.479 33 V N 0.771 120.722 119.914 0.061 0.000 2.348 33 V HA 0.463 4.583 4.120 -0.000 0.000 0.270 33 V C 0.087 176.239 176.094 0.097 0.000 1.037 33 V CA -0.344 61.994 62.300 0.063 0.000 0.872 33 V CB 0.964 32.821 31.823 0.056 0.000 1.002 33 V HN 0.532 nan 8.190 nan 0.000 0.464 34 I N 4.444 125.055 120.570 0.069 0.000 2.294 34 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 34 I C 0.731 176.917 176.117 0.114 0.000 1.098 34 I CA 0.072 61.414 61.300 0.070 0.000 1.277 34 I CB 0.647 38.623 38.000 -0.039 0.000 1.434 34 I HN 0.523 nan 8.210 nan 0.000 0.498 35 D N 6.925 127.469 120.400 0.240 0.000 2.597 35 D HA 0.005 4.645 4.640 -0.000 0.000 0.228 35 D C 1.351 177.763 176.300 0.187 0.000 1.120 35 D CA 0.158 54.265 54.000 0.179 0.000 1.083 35 D CB 0.426 41.308 40.800 0.136 0.000 1.116 35 D HN 0.313 nan 8.370 nan 0.000 0.487 36 V N 2.640 122.611 119.914 0.095 0.000 2.280 36 V HA -0.360 3.759 4.120 -0.000 0.000 0.258 36 V C 1.950 178.090 176.094 0.078 0.000 1.081 36 V CA 2.187 64.520 62.300 0.056 0.000 1.070 36 V CB -0.392 31.443 31.823 0.021 0.000 0.666 36 V HN 0.452 nan 8.190 nan 0.000 0.450 37 D N -0.005 120.438 120.400 0.072 0.000 2.104 37 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 37 D C 2.212 178.562 176.300 0.083 0.000 0.994 37 D CA 1.848 55.886 54.000 0.063 0.000 0.830 37 D CB -0.389 40.437 40.800 0.044 0.000 0.959 37 D HN 0.508 nan 8.370 nan 0.000 0.452 38 A N 1.029 123.911 122.820 0.103 0.000 1.930 38 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 38 A C 2.153 179.867 177.584 0.217 0.000 1.175 38 A CA 0.657 52.754 52.037 0.101 0.000 0.627 38 A CB -0.604 18.395 19.000 -0.002 0.000 0.815 38 A HN 0.258 nan 8.150 nan 0.000 0.443 39 L N -0.226 121.190 121.223 0.321 0.000 2.046 39 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 39 L C 2.459 179.417 176.870 0.147 0.000 1.077 39 L CA 2.482 57.467 54.840 0.242 0.000 0.747 39 L CB -0.846 41.193 42.059 -0.033 0.000 0.896 39 L HN 0.438 nan 8.230 nan 0.000 0.432 40 S N -0.356 115.418 115.700 0.123 0.000 2.399 40 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 40 S C 1.505 176.202 174.600 0.162 0.000 1.022 40 S CA 1.333 59.621 58.200 0.148 0.000 0.983 40 S CB -0.151 63.112 63.200 0.106 0.000 0.803 40 S HN 0.507 nan 8.310 nan 0.000 0.480 41 D N 1.352 121.824 120.400 0.120 0.000 2.144 41 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 41 D C 2.187 178.542 176.300 0.091 0.000 0.978 41 D CA 1.225 55.275 54.000 0.083 0.000 0.833 41 D CB -0.533 40.302 40.800 0.058 0.000 0.961 41 D HN 0.485 nan 8.370 nan 0.000 0.470 42 A N 0.653 123.554 122.820 0.135 0.000 1.877 42 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 42 A C 2.086 179.766 177.584 0.159 0.000 1.186 42 A CA 0.947 53.069 52.037 0.142 0.000 0.620 42 A CB -0.965 18.151 19.000 0.192 0.000 0.822 42 A HN 0.215 nan 8.150 nan 0.000 0.443 43 F N 1.429 121.396 119.950 0.029 0.000 2.134 43 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 43 F C 1.807 177.619 175.800 0.020 0.000 1.097 43 F CA 1.960 59.974 58.000 0.023 0.000 1.264 43 F CB -0.296 38.711 39.000 0.010 0.000 1.001 43 F HN 0.260 nan 8.300 nan 0.000 0.479 44 D N 0.317 120.683 120.400 -0.056 0.000 2.117 44 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 44 D C 2.384 178.594 176.300 -0.151 0.000 0.987 44 D CA 1.439 55.341 54.000 -0.163 0.000 0.829 44 D CB -0.555 40.217 40.800 -0.046 0.000 0.961 44 D HN 0.390 nan 8.370 nan 0.000 0.460 45 A N 0.971 123.748 122.820 -0.071 0.000 1.902 45 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 45 A C 2.247 179.777 177.584 -0.091 0.000 1.181 45 A CA 0.932 52.931 52.037 -0.063 0.000 0.623 45 A CB -0.771 18.219 19.000 -0.016 0.000 0.818 45 A HN 0.234 nan 8.150 nan 0.000 0.443 46 L N -0.387 120.797 121.223 -0.065 0.000 1.989 46 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 46 L C 2.365 179.174 176.870 -0.101 0.000 1.071 46 L CA 1.822 56.645 54.840 -0.029 0.000 0.749 46 L CB -0.348 41.750 42.059 0.066 0.000 0.890 46 L HN 0.408 nan 8.230 nan 0.000 0.431 47 L N -0.575 120.510 121.223 -0.230 0.000 2.129 47 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 47 L C 2.419 179.184 176.870 -0.175 0.000 1.087 47 L CA 1.544 56.241 54.840 -0.239 0.000 0.757 47 L CB -0.371 41.443 42.059 -0.409 0.000 0.896 47 L HN 0.441 nan 8.230 nan 0.000 0.434 48 E N -1.393 118.701 120.200 -0.177 0.000 2.358 48 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 48 E C 1.771 178.260 176.600 -0.185 0.000 1.010 48 E CA 1.173 57.480 56.400 -0.155 0.000 0.856 48 E CB 0.164 29.787 29.700 -0.129 0.000 0.795 48 E HN 0.435 nan 8.360 nan 0.000 0.504 49 T N -0.326 114.059 114.554 -0.281 0.000 3.054 49 T HA -0.002 4.348 4.350 -0.000 0.000 0.259 49 T C 0.379 174.693 174.700 -0.645 0.000 1.092 49 T CA 0.610 62.425 62.100 -0.475 0.000 1.121 49 T CB 0.153 68.634 68.868 -0.644 0.000 0.912 49 T HN 0.155 nan 8.240 nan 0.000 0.489 50 H N 0.665 119.708 119.070 -0.045 0.000 2.439 50 H HA 0.225 4.781 4.556 -0.000 0.000 0.230 50 H C -2.052 173.246 175.328 -0.051 0.000 1.420 50 H CA -2.182 53.849 56.048 -0.028 0.000 1.305 50 H CB 0.622 30.385 29.762 0.001 0.000 1.667 50 H HN 0.187 nan 8.280 nan 0.000 0.515 51 P HA -0.125 nan 4.420 nan 0.000 0.227 51 P C 1.359 178.651 177.300 -0.014 0.000 1.145 51 P CA 0.495 63.575 63.100 -0.032 0.000 0.769 51 P CB 0.264 31.933 31.700 -0.052 0.000 0.769 52 V N 0.095 120.020 119.914 0.018 0.000 2.453 52 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 52 V C 2.699 178.785 176.094 -0.014 0.000 1.048 52 V CA 1.243 63.544 62.300 0.002 0.000 1.049 52 V CB -1.272 30.559 31.823 0.013 0.000 0.672 52 V HN 0.042 nan 8.190 nan 0.000 0.457 53 L N 0.783 122.004 121.223 -0.002 0.000 2.351 53 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 53 L C 1.865 178.726 176.870 -0.016 0.000 1.127 53 L CA 1.129 55.961 54.840 -0.014 0.000 0.786 53 L CB -0.636 41.423 42.059 0.000 0.000 0.914 53 L HN 0.360 nan 8.230 nan 0.000 0.443 54 A N -0.039 122.764 122.820 -0.029 0.000 3.135 54 A HA 0.394 4.713 4.320 -0.000 0.000 0.253 54 A C 0.622 178.225 177.584 0.031 0.000 1.638 54 A CA 0.244 52.265 52.037 -0.027 0.000 1.295 54 A CB -0.464 18.483 19.000 -0.089 0.000 1.106 54 A HN 0.396 nan 8.150 nan 0.000 0.648 55 S N -0.436 115.291 115.700 0.045 0.000 2.880 55 S HA 0.832 5.302 4.470 -0.000 0.000 0.308 55 S C -0.583 174.069 174.600 0.087 0.000 1.195 55 S CA -0.358 57.860 58.200 0.030 0.000 0.866 55 S CB 1.336 64.488 63.200 -0.080 0.000 1.254 55 S HN 0.921 nan 8.310 nan 0.000 0.571 56 H N -1.096 117.981 119.070 0.012 0.000 2.960 56 H HA 0.655 5.211 4.556 -0.000 0.000 0.323 56 H C -1.874 173.453 175.328 -0.002 0.000 1.326 56 H CA -1.048 55.000 56.048 -0.000 0.000 1.124 56 H CB 0.593 30.380 29.762 0.041 0.000 1.853 56 H HN 0.619 nan 8.280 nan 0.000 0.536 57 L N 0.740 122.042 121.223 0.132 0.000 2.331 57 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 57 L C -0.250 176.826 176.870 0.343 0.000 1.022 57 L CA -0.495 54.437 54.840 0.153 0.000 0.812 57 L CB 1.773 43.879 42.059 0.078 0.000 1.257 57 L HN 0.585 nan 8.230 nan 0.000 0.435 58 E N 2.021 122.400 120.200 0.297 0.000 2.260 58 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 58 E C -1.395 175.243 176.600 0.064 0.000 0.887 58 E CA -0.709 55.812 56.400 0.202 0.000 0.777 58 E CB 2.016 31.803 29.700 0.145 0.000 1.205 58 E HN 0.488 nan 8.360 nan 0.000 0.414 59 Q N 1.663 121.339 119.800 -0.207 0.000 2.286 59 Q HA 0.221 4.561 4.340 -0.000 0.000 0.265 59 Q C 0.088 175.891 176.000 -0.328 0.000 1.080 59 Q CA -0.407 55.022 55.803 -0.624 0.000 0.906 59 Q CB 0.459 28.547 28.738 -1.084 0.000 1.227 59 Q HN 0.419 nan 8.270 nan 0.000 0.409 60 S N 2.596 118.148 115.700 -0.247 0.000 2.589 60 S HA 0.041 4.511 4.470 -0.000 0.000 0.265 60 S C 0.830 175.337 174.600 -0.156 0.000 1.342 60 S CA -0.126 57.987 58.200 -0.145 0.000 1.005 60 S CB 1.228 64.372 63.200 -0.093 0.000 0.909 60 S HN 0.649 nan 8.310 nan 0.000 0.555 61 S N 0.975 116.614 115.700 -0.100 0.000 2.400 61 S HA -0.089 4.381 4.470 -0.000 0.000 0.232 61 S C 0.744 175.293 174.600 -0.085 0.000 1.025 61 S CA 1.239 59.387 58.200 -0.086 0.000 0.993 61 S CB -0.566 62.601 63.200 -0.056 0.000 0.808 61 S HN 0.834 nan 8.310 nan 0.000 0.478 62 D N 1.086 121.440 120.400 -0.076 0.000 2.494 62 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 62 D C 1.488 177.740 176.300 -0.080 0.000 1.223 62 D CA 0.643 54.607 54.000 -0.059 0.000 0.865 62 D CB -0.696 40.082 40.800 -0.037 0.000 0.974 62 D HN 0.430 nan 8.370 nan 0.000 0.491 63 G N 0.412 109.138 108.800 -0.123 0.000 2.494 63 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 63 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 63 G C 0.856 175.620 174.900 -0.227 0.000 1.025 63 G CA 0.532 45.538 45.100 -0.156 0.000 0.638 63 G HN 0.684 nan 8.290 nan 0.000 0.544 64 G N -1.340 107.361 108.800 -0.165 0.000 2.621 64 G HA2 0.429 4.389 3.960 -0.000 0.000 0.271 64 G HA3 0.429 4.389 3.960 -0.000 0.000 0.271 64 G C -0.442 174.335 174.900 -0.206 0.000 1.236 64 G CA -0.317 44.712 45.100 -0.118 0.000 0.958 64 G HN 0.380 nan 8.290 nan 0.000 0.512 65 W N -0.227 121.034 121.300 -0.065 0.000 2.529 65 W HA 0.431 5.090 4.660 -0.000 0.000 0.321 65 W C -0.112 176.374 176.519 -0.054 0.000 1.047 65 W CA -0.742 56.573 57.345 -0.050 0.000 1.216 65 W CB 1.447 30.878 29.460 -0.047 0.000 1.357 65 W HN 0.215 nan 8.180 nan 0.000 0.489 66 N N 2.500 121.311 118.700 0.184 0.000 2.430 66 N HA 0.374 5.114 4.740 -0.000 0.000 0.292 66 N C -1.420 174.120 175.510 0.050 0.000 1.051 66 N CA -0.728 52.371 53.050 0.081 0.000 0.917 66 N CB 1.836 40.340 38.487 0.029 0.000 1.164 66 N HN 0.363 nan 8.380 nan 0.000 0.484 67 L N 3.178 124.395 121.223 -0.010 0.000 2.255 67 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 67 L C -0.940 175.852 176.870 -0.130 0.000 1.046 67 L CA -0.444 54.349 54.840 -0.078 0.000 0.816 67 L CB 0.725 42.748 42.059 -0.060 0.000 1.197 67 L HN 0.181 nan 8.230 nan 0.000 0.427 68 V N 4.974 124.716 119.914 -0.287 0.000 2.472 68 V HA 0.719 4.839 4.120 -0.000 0.000 0.290 68 V C 0.573 176.466 176.094 -0.335 0.000 1.037 68 V CA -0.552 61.556 62.300 -0.321 0.000 0.908 68 V CB 1.400 32.979 31.823 -0.407 0.000 0.985 68 V HN 0.919 nan 8.190 nan 0.000 0.454 69 A N 3.530 126.278 122.820 -0.121 0.000 2.340 69 A HA 0.583 4.903 4.320 -0.000 0.000 0.268 69 A C -0.212 177.401 177.584 0.049 0.000 1.100 69 A CA -0.313 51.702 52.037 -0.038 0.000 0.803 69 A CB 0.270 19.274 19.000 0.007 0.000 1.043 69 A HN 0.857 nan 8.150 nan 0.000 0.488 70 D N -0.603 119.851 120.400 0.089 0.000 2.668 70 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 70 D C -0.922 175.425 176.300 0.078 0.000 1.150 70 D CA -0.166 53.938 54.000 0.173 0.000 1.090 70 D CB 0.851 41.846 40.800 0.324 0.000 1.244 70 D HN 0.693 nan 8.370 nan 0.000 0.636 71 D N 0.032 120.484 120.400 0.087 0.000 2.272 71 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 71 D C 0.654 176.828 176.300 -0.211 0.000 0.990 71 D CA -0.499 53.484 54.000 -0.028 0.000 0.931 71 D CB 2.006 42.828 40.800 0.036 0.000 1.195 71 D HN 0.022 nan 8.370 nan 0.000 0.477 72 L N 0.324 121.426 121.223 -0.202 0.000 2.567 72 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 72 L C 1.983 178.713 176.870 -0.234 0.000 1.119 72 L CA 0.186 54.865 54.840 -0.269 0.000 0.871 72 L CB -0.553 41.391 42.059 -0.192 0.000 1.036 72 L HN 0.349 nan 8.230 nan 0.000 0.459 73 L N -0.025 121.110 121.223 -0.146 0.000 2.362 73 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 73 L C 2.456 179.326 176.870 -0.001 0.000 1.134 73 L CA 1.775 56.580 54.840 -0.057 0.000 0.807 73 L CB -0.523 41.528 42.059 -0.014 0.000 0.927 73 L HN 0.585 nan 8.230 nan 0.000 0.447 74 H N -3.832 115.251 119.070 0.020 0.000 2.516 74 H HA 0.329 4.885 4.556 -0.000 0.000 0.284 74 H C 0.870 176.237 175.328 0.065 0.000 0.999 74 H CA 0.188 56.259 56.048 0.039 0.000 1.303 74 H CB -0.752 29.032 29.762 0.037 0.000 1.452 74 H HN 0.161 nan 8.280 nan 0.000 0.530 75 S N 0.977 116.540 115.700 -0.227 0.000 2.443 75 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 75 S C 0.371 175.079 174.600 0.179 0.000 1.206 75 S CA 0.099 58.334 58.200 0.059 0.000 1.074 75 S CB 0.340 63.462 63.200 -0.131 0.000 0.963 75 S HN 0.823 nan 8.310 nan 0.000 0.501 76 G N 2.057 111.049 108.800 0.320 0.000 2.694 76 G HA2 0.636 4.595 3.960 -0.000 0.000 0.290 76 G HA3 0.636 4.595 3.960 -0.000 0.000 0.290 76 G C -0.240 174.817 174.900 0.262 0.000 1.386 76 G CA -1.091 44.206 45.100 0.328 0.000 0.872 76 G HN 0.721 nan 8.290 nan 0.000 0.475 77 I N -2.275 118.371 120.570 0.127 0.000 3.327 77 I HA 0.548 4.718 4.170 -0.000 0.000 0.280 77 I C 0.064 176.156 176.117 -0.042 0.000 1.207 77 I CA -0.684 60.542 61.300 -0.123 0.000 1.280 77 I CB 1.166 39.085 38.000 -0.135 0.000 1.417 77 I HN 0.472 nan 8.210 nan 0.000 0.639 78 C N 4.973 124.226 119.300 -0.079 0.000 2.654 78 C HA 0.655 5.115 4.460 -0.000 0.000 0.315 78 C C -0.203 174.756 174.990 -0.051 0.000 1.054 78 C CA -0.393 58.600 59.018 -0.040 0.000 1.419 78 C CB -0.498 27.221 27.740 -0.034 0.000 1.889 78 C HN 0.637 nan 8.230 nan 0.000 0.447 79 V N 7.121 127.012 119.914 -0.037 0.000 2.546 79 V HA 0.539 4.659 4.120 -0.000 0.000 0.284 79 V C 0.347 176.424 176.094 -0.028 0.000 1.050 79 V CA 0.042 62.320 62.300 -0.036 0.000 0.981 79 V CB 1.292 33.099 31.823 -0.026 0.000 0.990 79 V HN 0.786 nan 8.190 nan 0.000 0.474 80 I N 2.518 123.071 120.570 -0.028 0.000 2.969 80 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 80 I C -0.720 175.386 176.117 -0.018 0.000 1.149 80 I CA -0.584 60.702 61.300 -0.022 0.000 1.008 80 I CB 2.505 40.491 38.000 -0.024 0.000 1.232 80 I HN 0.557 nan 8.210 nan 0.000 0.435 95 E N -0.573 119.603 120.200 -0.040 0.000 2.291 95 E HA -0.155 4.195 4.350 -0.000 0.000 0.181 95 E C -1.074 175.456 176.600 -0.117 0.000 1.480 95 E CA 1.362 57.723 56.400 -0.064 0.000 0.674 95 E CB -1.393 28.279 29.700 -0.048 0.000 1.108 95 E HN 1.253 nan 8.360 nan 0.000 0.357 96 L N 0.039 121.172 121.223 -0.151 0.000 3.490 96 L HA 0.229 4.568 4.340 -0.000 0.000 0.238 96 L C -1.553 175.158 176.870 -0.265 0.000 0.998 96 L CA -0.093 54.591 54.840 -0.259 0.000 1.044 96 L CB 1.126 42.955 42.059 -0.383 0.000 1.618 96 L HN 0.248 nan 8.230 nan 0.000 0.438 97 R N 5.121 125.441 120.500 -0.300 0.000 2.422 97 R HA 0.627 4.967 4.340 -0.000 0.000 0.307 97 R C -1.680 174.434 176.300 -0.310 0.000 1.004 97 R CA -0.665 55.289 56.100 -0.244 0.000 0.882 97 R CB 0.762 30.977 30.300 -0.143 0.000 1.164 97 R HN 0.745 nan 8.270 nan 0.000 0.489 98 L N 3.694 124.672 121.223 -0.407 0.000 2.331 98 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 98 L C -0.135 176.583 176.870 -0.252 0.000 1.106 98 L CA -0.117 54.400 54.840 -0.538 0.000 0.824 98 L CB 0.883 42.236 42.059 -1.177 0.000 1.142 98 L HN 0.526 nan 8.230 nan 0.000 0.443 99 D N 1.704 122.131 120.400 0.044 0.000 2.736 99 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 99 D C 0.447 176.970 176.300 0.371 0.000 1.304 99 D CA -0.455 53.661 54.000 0.193 0.000 0.934 99 D CB 1.536 42.396 40.800 0.100 0.000 1.382 99 D HN 0.504 nan 8.370 nan 0.000 0.571 100 Q N 1.082 121.138 119.800 0.427 0.000 2.045 100 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 100 Q C 1.742 177.863 176.000 0.202 0.000 0.991 100 Q CA 2.188 58.144 55.803 0.255 0.000 0.851 100 Q CB -0.118 28.689 28.738 0.115 0.000 0.911 100 Q HN 0.639 nan 8.270 nan 0.000 0.418 101 S N -0.475 115.348 115.700 0.206 0.000 2.465 101 S HA -0.088 4.382 4.470 -0.000 0.000 0.241 101 S C 1.768 176.372 174.600 0.006 0.000 1.000 101 S CA 1.127 59.428 58.200 0.169 0.000 0.964 101 S CB -0.136 63.138 63.200 0.123 0.000 0.763 101 S HN 0.130 nan 8.310 nan 0.000 0.512 102 V N -0.422 119.528 119.914 0.059 0.000 2.784 102 V HA 0.335 4.455 4.120 -0.000 0.000 0.231 102 V C 1.077 177.219 176.094 0.079 0.000 1.128 102 V CA 0.780 63.065 62.300 -0.024 0.000 1.178 102 V CB 0.134 31.964 31.823 0.011 0.000 0.943 102 V HN 0.514 nan 8.190 nan 0.000 0.500 103 S N -1.514 114.289 115.700 0.172 0.000 2.599 103 S HA 0.663 5.133 4.470 -0.000 0.000 0.287 103 S C -0.487 174.233 174.600 0.200 0.000 1.105 103 S CA -0.566 57.723 58.200 0.147 0.000 0.899 103 S CB 1.872 65.077 63.200 0.008 0.000 1.100 103 S HN 0.237 nan 8.310 nan 0.000 0.482 104 L N 1.903 123.187 121.223 0.101 0.000 2.966 104 L HA 0.536 4.876 4.340 -0.000 0.000 0.262 104 L C -0.814 176.124 176.870 0.114 0.000 1.165 104 L CA 0.021 54.907 54.840 0.077 0.000 0.978 104 L CB 0.872 42.894 42.059 -0.063 0.000 1.337 104 L HN 0.418 nan 8.230 nan 0.000 0.563 105 L N -0.261 120.988 121.223 0.042 0.000 2.455 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 105 L C -1.506 175.315 176.870 -0.082 0.000 0.968 105 L CA -0.129 54.772 54.840 0.102 0.000 0.827 105 L CB 1.750 43.894 42.059 0.141 0.000 1.317 105 L HN -0.075 nan 8.230 nan 0.000 0.407 106 H N 5.089 124.345 119.070 0.311 0.000 2.966 106 H HA 0.481 5.037 4.556 -0.000 0.000 0.347 106 H C -1.590 173.797 175.328 0.099 0.000 1.048 106 H CA -0.630 55.529 56.048 0.185 0.000 1.295 106 H CB 2.522 32.320 29.762 0.060 0.000 1.744 106 H HN 0.525 nan 8.280 nan 0.000 0.513 107 L N 3.514 124.667 121.223 -0.116 0.000 2.277 107 L HA 0.285 4.624 4.340 -0.000 0.000 0.284 107 L C -0.065 176.684 176.870 -0.201 0.000 1.028 107 L CA -0.127 54.495 54.840 -0.363 0.000 0.835 107 L CB 1.191 42.533 42.059 -1.194 0.000 1.215 107 L HN 0.586 nan 8.230 nan 0.000 0.425 108 Q N 4.550 124.330 119.800 -0.035 0.000 2.372 108 Q HA 0.412 4.751 4.340 -0.000 0.000 0.259 108 Q C -1.633 174.333 176.000 -0.057 0.000 0.993 108 Q CA -0.786 55.006 55.803 -0.018 0.000 0.854 108 Q CB 1.494 30.290 28.738 0.097 0.000 1.231 108 Q HN 0.682 nan 8.270 nan 0.000 0.462 109 L N 6.330 127.501 121.223 -0.087 0.000 2.280 109 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 109 L C -1.324 175.512 176.870 -0.057 0.000 1.023 109 L CA -0.197 54.589 54.840 -0.091 0.000 0.819 109 L CB 1.189 43.175 42.059 -0.122 0.000 1.212 109 L HN 0.627 nan 8.230 nan 0.000 0.420 110 I N 6.591 127.135 120.570 -0.043 0.000 2.359 110 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 110 I C -0.356 175.745 176.117 -0.026 0.000 1.018 110 I CA -0.626 60.658 61.300 -0.027 0.000 1.173 110 I CB 1.010 39.002 38.000 -0.014 0.000 1.326 110 I HN 0.478 nan 8.210 nan 0.000 0.462 111 L N 6.643 127.851 121.223 -0.024 0.000 2.490 111 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 111 L C 0.628 177.492 176.870 -0.011 0.000 1.201 111 L CA 0.143 54.972 54.840 -0.018 0.000 0.869 111 L CB -0.015 42.035 42.059 -0.013 0.000 1.123 111 L HN 0.610 nan 8.230 nan 0.000 0.484 112 R N 1.384 121.879 120.500 -0.008 0.000 3.288 112 R HA 0.348 4.688 4.340 -0.000 0.000 0.245 112 R C 0.670 176.969 176.300 -0.002 0.000 1.436 112 R CA -0.829 55.268 56.100 -0.005 0.000 1.036 112 R CB 0.088 30.384 30.300 -0.006 0.000 1.500 112 R HN 0.436 nan 8.270 nan 0.000 0.493 113 E N 0.517 120.716 120.200 -0.001 0.000 1.949 113 E HA -0.109 4.240 4.350 -0.000 0.000 0.205 113 E C 1.705 178.308 176.600 0.005 0.000 0.957 113 E CA 1.786 58.186 56.400 0.001 0.000 0.886 113 E CB -0.792 28.908 29.700 -0.001 0.000 0.824 113 E HN 0.758 nan 8.360 nan 0.000 0.555 114 G N 0.372 109.176 108.800 0.006 0.000 2.414 114 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 114 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 114 G C 0.733 175.642 174.900 0.015 0.000 1.188 114 G CA 1.049 46.156 45.100 0.011 0.000 0.783 114 G HN 0.429 nan 8.290 nan 0.000 0.537 115 G N -1.539 107.268 108.800 0.012 0.000 2.658 115 G HA2 0.707 4.667 3.960 -0.000 0.000 0.292 115 G HA3 0.707 4.667 3.960 -0.000 0.000 0.292 115 G C -0.693 174.208 174.900 0.002 0.000 1.320 115 G CA 0.140 45.248 45.100 0.013 0.000 0.933 115 G HN 0.554 nan 8.290 nan 0.000 0.476 116 A N -0.493 122.323 122.820 -0.007 0.000 2.420 116 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 116 A C -0.294 177.278 177.584 -0.020 0.000 1.228 116 A CA -0.611 51.414 52.037 -0.019 0.000 0.933 116 A CB 0.892 19.871 19.000 -0.036 0.000 1.428 116 A HN 0.561 nan 8.150 nan 0.000 0.493 117 E N -0.306 119.877 120.200 -0.028 0.000 2.185 117 E HA 0.426 4.776 4.350 -0.000 0.000 0.261 117 E C -1.735 174.836 176.600 -0.048 0.000 0.879 117 E CA -0.597 55.788 56.400 -0.026 0.000 0.756 117 E CB 1.929 31.620 29.700 -0.015 0.000 1.152 117 E HN 0.370 nan 8.360 nan 0.000 0.416 118 L N 2.772 123.962 121.223 -0.056 0.000 2.289 118 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 118 L C -0.841 175.983 176.870 -0.077 0.000 1.049 118 L CA 0.211 54.992 54.840 -0.098 0.000 0.804 118 L CB 1.515 43.485 42.059 -0.148 0.000 1.195 118 L HN 0.422 nan 8.230 nan 0.000 0.428 119 T N 5.878 120.375 114.554 -0.094 0.000 2.937 119 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 119 T C -1.089 173.515 174.700 -0.160 0.000 0.991 119 T CA -0.330 61.682 62.100 -0.147 0.000 0.990 119 T CB 1.279 70.061 68.868 -0.143 0.000 0.991 119 T HN 0.474 nan 8.240 nan 0.000 0.440 120 L N 3.854 124.959 121.223 -0.196 0.000 2.307 120 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 120 L C -1.621 175.145 176.870 -0.174 0.000 1.023 120 L CA -0.535 54.259 54.840 -0.077 0.000 0.810 120 L CB 0.675 42.748 42.059 0.022 0.000 1.231 120 L HN 0.606 nan 8.230 nan 0.000 0.423 121 Y N 5.528 125.892 120.300 0.106 0.000 2.335 121 Y HA 0.665 5.215 4.550 -0.000 0.000 0.338 121 Y C -0.648 175.390 175.900 0.230 0.000 0.977 121 Y CA -0.624 57.578 58.100 0.171 0.000 1.114 121 Y CB 1.833 40.394 38.460 0.169 0.000 1.182 121 Y HN 0.437 nan 8.280 nan 0.000 0.463 122 L N 3.448 124.866 121.223 0.324 0.000 2.438 122 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 122 L C -0.974 175.872 176.870 -0.040 0.000 0.972 122 L CA -0.738 54.181 54.840 0.132 0.000 0.831 122 L CB 1.215 43.286 42.059 0.020 0.000 1.273 122 L HN 0.704 nan 8.230 nan 0.000 0.405 123 H N 2.907 121.761 119.070 -0.359 0.000 2.886 123 H HA 0.087 4.643 4.556 -0.000 0.000 0.329 123 H C 1.000 176.083 175.328 -0.408 0.000 1.044 123 H CA 0.703 56.342 56.048 -0.681 0.000 1.456 123 H CB 0.651 29.924 29.762 -0.814 0.000 1.464 123 H HN 0.622 nan 8.280 nan 0.000 0.573 124 H N 4.105 122.740 119.070 -0.725 0.000 2.543 124 H HA -0.143 4.413 4.556 -0.000 0.000 0.286 124 H C 1.941 176.726 175.328 -0.906 0.000 1.037 124 H CA 1.381 56.946 56.048 -0.805 0.000 1.250 124 H CB -0.252 28.866 29.762 -1.073 0.000 1.373 124 H HN 0.778 nan 8.280 nan 0.000 0.580 125 C N -0.571 118.635 119.300 -0.158 0.000 2.522 125 C HA 0.118 4.578 4.460 -0.000 0.000 0.271 125 C C 2.010 176.936 174.990 -0.106 0.000 1.425 125 C CA -0.218 58.796 59.018 -0.007 0.000 1.751 125 C CB -0.761 27.072 27.740 0.155 0.000 1.775 125 C HN 0.327 nan 8.230 nan 0.000 0.557 126 M N 0.809 120.287 119.600 -0.203 0.000 2.337 126 M HA 0.395 4.875 4.480 -0.000 0.000 0.256 126 M C 0.535 176.544 176.300 -0.485 0.000 1.075 126 M CA 0.648 55.794 55.300 -0.258 0.000 1.024 126 M CB 0.046 32.511 32.600 -0.225 0.000 1.429 126 M HN 0.578 nan 8.290 nan 0.000 0.497 127 A N 1.059 123.578 122.820 -0.501 0.000 2.585 127 A HA 0.488 4.808 4.320 -0.000 0.000 0.299 127 A C -1.412 175.868 177.584 -0.507 0.000 1.047 127 A CA -1.042 50.640 52.037 -0.592 0.000 0.723 127 A CB 0.756 19.242 19.000 -0.855 0.000 1.275 127 A HN 0.316 nan 8.150 nan 0.000 0.408 128 D N 0.728 120.988 120.400 -0.233 0.000 2.511 128 D HA 0.543 5.183 4.640 -0.000 0.000 0.276 128 D C 1.431 177.677 176.300 -0.089 0.000 1.220 128 D CA 0.172 54.069 54.000 -0.171 0.000 1.077 128 D CB 0.074 40.962 40.800 0.147 0.000 1.126 128 D HN 0.654 nan 8.370 nan 0.000 0.583 129 G N -1.258 107.579 108.800 0.062 0.000 2.476 129 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 129 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 129 G C 1.437 176.408 174.900 0.119 0.000 1.164 129 G CA 1.580 46.745 45.100 0.108 0.000 0.768 129 G HN 0.673 nan 8.290 nan 0.000 0.560 130 H N -0.110 118.986 119.070 0.043 0.000 2.299 130 H HA -0.102 4.454 4.556 -0.000 0.000 0.302 130 H C 2.331 177.686 175.328 0.044 0.000 1.078 130 H CA 1.897 57.962 56.048 0.028 0.000 1.323 130 H CB -0.631 29.169 29.762 0.064 0.000 1.381 130 H HN 0.376 nan 8.280 nan 0.000 0.498 131 H N -0.022 118.957 119.070 -0.150 0.000 2.319 131 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 131 H C 2.302 177.525 175.328 -0.174 0.000 1.092 131 H CA 1.861 57.773 56.048 -0.227 0.000 1.302 131 H CB -0.833 28.830 29.762 -0.165 0.000 1.373 131 H HN 0.536 nan 8.280 nan 0.000 0.497 132 G N 0.019 108.850 108.800 0.052 0.000 2.421 132 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 132 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 132 G C 2.045 177.011 174.900 0.110 0.000 1.171 132 G CA 1.586 46.704 45.100 0.030 0.000 0.775 132 G HN 0.620 nan 8.290 nan 0.000 0.543 133 A N 0.163 123.020 122.820 0.061 0.000 1.917 133 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 133 A C 2.609 180.211 177.584 0.029 0.000 1.182 133 A CA 2.006 54.020 52.037 -0.038 0.000 0.633 133 A CB -0.757 18.004 19.000 -0.398 0.000 0.819 133 A HN 0.294 nan 8.150 nan 0.000 0.448 134 V N 0.022 119.917 119.914 -0.033 0.000 2.392 134 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 134 V C 2.563 178.697 176.094 0.067 0.000 1.059 134 V CA 2.010 64.291 62.300 -0.032 0.000 1.051 134 V CB -0.731 30.986 31.823 -0.177 0.000 0.658 134 V HN 0.576 nan 8.190 nan 0.000 0.455 135 L N -0.650 120.627 121.223 0.089 0.000 2.005 135 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 135 L C 2.499 179.502 176.870 0.222 0.000 1.072 135 L CA 1.281 56.195 54.840 0.124 0.000 0.744 135 L CB -0.804 41.304 42.059 0.082 0.000 0.895 135 L HN 0.170 nan 8.230 nan 0.000 0.433 136 V N 0.396 120.477 119.914 0.278 0.000 2.324 136 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 136 V C 2.161 178.524 176.094 0.448 0.000 1.060 136 V CA 2.359 64.889 62.300 0.384 0.000 1.042 136 V CB -0.667 31.449 31.823 0.489 0.000 0.650 136 V HN 0.568 nan 8.190 nan 0.000 0.450 137 D N -0.452 120.166 120.400 0.364 0.000 2.149 137 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 137 D C 2.185 178.647 176.300 0.271 0.000 0.972 137 D CA 1.334 55.506 54.000 0.287 0.000 0.835 137 D CB -0.087 40.825 40.800 0.186 0.000 0.966 137 D HN 0.551 nan 8.370 nan 0.000 0.476 138 E N -0.542 119.798 120.200 0.232 0.000 2.051 138 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 138 E C 2.132 178.876 176.600 0.240 0.000 0.991 138 E CA 0.841 57.366 56.400 0.209 0.000 0.799 138 E CB -0.195 29.628 29.700 0.205 0.000 0.748 138 E HN 0.322 nan 8.360 nan 0.000 0.449 139 L N 0.321 121.708 121.223 0.273 0.000 1.978 139 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 139 L C 2.127 179.148 176.870 0.250 0.000 1.075 139 L CA 1.969 56.952 54.840 0.239 0.000 0.767 139 L CB -0.773 41.413 42.059 0.212 0.000 0.890 139 L HN 0.173 nan 8.230 nan 0.000 0.434 140 F N -0.626 119.416 119.950 0.153 0.000 2.269 140 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 140 F C 2.917 178.830 175.800 0.189 0.000 1.082 140 F CA 1.512 59.617 58.000 0.175 0.000 1.360 140 F CB -0.870 38.210 39.000 0.134 0.000 1.041 140 F HN 0.290 nan 8.300 nan 0.000 0.512 141 S N 0.255 116.158 115.700 0.338 0.000 2.383 141 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 141 S C 2.185 176.888 174.600 0.173 0.000 1.026 141 S CA 1.017 59.348 58.200 0.218 0.000 0.981 141 S CB -0.108 63.191 63.200 0.165 0.000 0.818 141 S HN 0.364 nan 8.310 nan 0.000 0.472 142 R N -1.063 119.545 120.500 0.179 0.000 2.119 142 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 142 R C 2.194 178.576 176.300 0.137 0.000 1.088 142 R CA 1.204 57.382 56.100 0.130 0.000 0.984 142 R CB -0.595 29.776 30.300 0.120 0.000 0.884 142 R HN 0.561 nan 8.270 nan 0.000 0.447 143 Y N 2.332 122.664 120.300 0.054 0.000 2.145 143 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 143 Y C 2.206 178.131 175.900 0.043 0.000 1.145 143 Y CA 1.787 59.899 58.100 0.020 0.000 1.148 143 Y CB -0.515 37.917 38.460 -0.046 0.000 0.981 143 Y HN -0.127 nan 8.280 nan 0.000 0.507 144 T N 0.427 115.003 114.554 0.037 0.000 2.720 144 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 144 T C 1.328 175.977 174.700 -0.086 0.000 1.037 144 T CA 1.754 63.825 62.100 -0.048 0.000 1.144 144 T CB -0.353 68.573 68.868 0.097 0.000 0.864 144 T HN 0.424 nan 8.240 nan 0.000 0.444 145 D N 0.802 121.186 120.400 -0.027 0.000 2.317 145 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 145 D C 2.141 178.405 176.300 -0.060 0.000 0.966 145 D CA 0.652 54.636 54.000 -0.027 0.000 0.876 145 D CB -0.097 40.709 40.800 0.009 0.000 0.927 145 D HN 0.434 nan 8.370 nan 0.000 0.519 146 A N 0.270 123.029 122.820 -0.102 0.000 1.975 146 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 146 A C 2.369 179.849 177.584 -0.174 0.000 1.170 146 A CA 0.501 52.473 52.037 -0.108 0.000 0.656 146 A CB -0.117 18.843 19.000 -0.067 0.000 0.821 146 A HN 0.104 nan 8.150 nan 0.000 0.449 147 V N -0.895 118.832 119.914 -0.312 0.000 2.500 147 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 147 V C 2.655 178.657 176.094 -0.154 0.000 1.039 147 V CA 2.220 64.349 62.300 -0.285 0.000 1.053 147 V CB -0.807 30.734 31.823 -0.469 0.000 0.695 147 V HN 0.523 nan 8.190 nan 0.000 0.463 148 T N -0.033 114.441 114.554 -0.133 0.000 2.708 148 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 148 T C 0.920 175.589 174.700 -0.052 0.000 1.037 148 T CA 1.595 63.653 62.100 -0.071 0.000 1.146 148 T CB -0.056 68.783 68.868 -0.048 0.000 0.865 148 T HN 0.520 nan 8.240 nan 0.000 0.435 149 T N -0.681 113.841 114.554 -0.053 0.000 2.927 149 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 149 T C 1.329 176.006 174.700 -0.039 0.000 1.040 149 T CA -0.359 61.719 62.100 -0.036 0.000 1.010 149 T CB 1.677 70.531 68.868 -0.024 0.000 1.177 149 T HN 0.126 nan 8.240 nan 0.000 0.546 150 G N -0.303 108.481 108.800 -0.027 0.000 2.920 150 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 150 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 150 G C -0.002 174.887 174.900 -0.018 0.000 1.159 150 G CA 0.057 45.143 45.100 -0.023 0.000 0.784 150 G HN 0.647 nan 8.290 nan 0.000 0.535 151 D N -0.553 119.836 120.400 -0.018 0.000 2.278 151 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 151 D C -1.625 174.669 176.300 -0.010 0.000 1.052 151 D CA -2.370 51.623 54.000 -0.012 0.000 0.834 151 D CB 2.617 43.411 40.800 -0.010 0.000 1.194 151 D HN -0.117 nan 8.370 nan 0.000 0.481 152 P HA 0.193 nan 4.420 nan 0.000 0.249 152 P C 0.262 177.572 177.300 0.016 0.000 1.241 152 P CA 0.200 63.308 63.100 0.013 0.000 0.781 152 P CB 0.020 31.736 31.700 0.028 0.000 1.088 153 G N 1.140 109.943 108.800 0.005 0.000 2.619 153 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 153 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 153 G C -3.157 171.740 174.900 -0.005 0.000 1.256 153 G CA -0.898 44.205 45.100 0.005 0.000 0.826 153 G HN 0.006 nan 8.290 nan 0.000 0.619 154 P HA 0.478 nan 4.420 nan 0.000 0.272 154 P C -0.180 177.101 177.300 -0.030 0.000 1.223 154 P CA -0.059 63.030 63.100 -0.019 0.000 0.784 154 P CB 0.776 32.467 31.700 -0.015 0.000 0.923 155 I N 1.775 122.320 120.570 -0.042 0.000 2.382 155 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 155 I C -0.065 176.011 176.117 -0.069 0.000 1.002 155 I CA -0.261 61.000 61.300 -0.065 0.000 1.135 155 I CB 1.675 39.632 38.000 -0.072 0.000 1.288 155 I HN 0.170 nan 8.210 nan 0.000 0.448 156 T N 6.829 121.333 114.554 -0.083 0.000 2.912 156 T HA 0.325 4.675 4.350 -0.000 0.000 0.326 156 T C -2.458 172.179 174.700 -0.104 0.000 1.080 156 T CA -1.297 60.759 62.100 -0.074 0.000 1.000 156 T CB 1.075 69.910 68.868 -0.054 0.000 1.008 156 T HN 0.350 nan 8.240 nan 0.000 0.473 157 P HA 0.139 nan 4.420 nan 0.000 0.267 157 P C -0.665 176.589 177.300 -0.077 0.000 1.205 157 P CA -0.332 62.701 63.100 -0.112 0.000 0.765 157 P CB 0.897 32.545 31.700 -0.087 0.000 0.828 158 Q N 3.885 123.643 119.800 -0.071 0.000 2.226 158 Q HA 0.476 4.816 4.340 -0.000 0.000 0.256 158 Q C -1.855 174.151 176.000 0.010 0.000 0.962 158 Q CA -1.923 53.872 55.803 -0.013 0.000 0.887 158 Q CB 0.548 29.306 28.738 0.034 0.000 1.282 158 Q HN 0.444 nan 8.270 nan 0.000 0.449 159 P HA 0.028 nan 4.420 nan 0.000 0.275 159 P C -0.650 176.668 177.300 0.029 0.000 1.266 159 P CA -0.428 62.681 63.100 0.015 0.000 0.793 159 P CB 0.261 31.966 31.700 0.008 0.000 1.074 160 T N 2.853 117.421 114.554 0.023 0.000 2.758 160 T HA 0.110 4.460 4.350 -0.000 0.000 0.281 160 T C -1.835 172.884 174.700 0.031 0.000 0.963 160 T CA -0.403 61.713 62.100 0.027 0.000 1.201 160 T CB -1.164 67.714 68.868 0.017 0.000 0.906 160 T HN 0.382 nan 8.240 nan 0.000 0.528 161 P HA 0.097 nan 4.420 nan 0.000 0.266 161 P C 0.038 177.360 177.300 0.036 0.000 1.193 161 P CA -0.262 62.867 63.100 0.048 0.000 0.770 161 P CB 0.566 32.329 31.700 0.106 0.000 0.836 162 L N 1.292 122.531 121.223 0.025 0.000 2.436 162 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 162 L C 1.376 178.265 176.870 0.032 0.000 1.168 162 L CA -0.340 54.514 54.840 0.023 0.000 0.815 162 L CB 0.153 42.220 42.059 0.013 0.000 1.109 162 L HN 0.455 nan 8.230 nan 0.000 0.462 163 S N 1.345 117.064 115.700 0.031 0.000 2.652 163 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 163 S C 0.867 175.487 174.600 0.033 0.000 1.243 163 S CA -0.761 57.461 58.200 0.037 0.000 0.999 163 S CB 1.295 64.515 63.200 0.034 0.000 0.973 163 S HN 0.795 nan 8.310 nan 0.000 0.544 164 M N 1.192 120.814 119.600 0.036 0.000 2.082 164 M HA -0.168 4.311 4.480 -0.000 0.000 0.258 164 M C 1.961 178.275 176.300 0.023 0.000 1.069 164 M CA 2.008 57.328 55.300 0.033 0.000 1.102 164 M CB -0.498 32.124 32.600 0.037 0.000 1.336 164 M HN 0.882 nan 8.290 nan 0.000 0.404 165 E N 0.377 120.589 120.200 0.020 0.000 2.333 165 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 165 E C 1.713 178.326 176.600 0.022 0.000 1.007 165 E CA 1.251 57.664 56.400 0.022 0.000 0.845 165 E CB -0.707 29.012 29.700 0.030 0.000 0.766 165 E HN 0.665 nan 8.360 nan 0.000 0.507 166 A N 1.570 124.404 122.820 0.023 0.000 1.874 166 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 166 A C 2.565 180.157 177.584 0.013 0.000 1.189 166 A CA 0.842 52.891 52.037 0.019 0.000 0.615 166 A CB -0.602 18.410 19.000 0.020 0.000 0.830 166 A HN 0.127 nan 8.150 nan 0.000 0.443 167 V N 0.571 120.492 119.914 0.012 0.000 2.392 167 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 167 V C 2.551 178.647 176.094 0.004 0.000 1.059 167 V CA 1.955 64.258 62.300 0.005 0.000 1.051 167 V CB -0.728 31.097 31.823 0.004 0.000 0.658 167 V HN 0.545 nan 8.190 nan 0.000 0.455 168 L N -0.210 121.019 121.223 0.009 0.000 2.072 168 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 168 L C 2.780 179.654 176.870 0.006 0.000 1.079 168 L CA 1.449 56.293 54.840 0.008 0.000 0.752 168 L CB -0.943 41.123 42.059 0.011 0.000 0.906 168 L HN 0.350 nan 8.230 nan 0.000 0.436 169 A N -0.122 122.703 122.820 0.008 0.000 1.908 169 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 169 A C 2.218 179.805 177.584 0.005 0.000 1.181 169 A CA 1.678 53.719 52.037 0.007 0.000 0.627 169 A CB -0.553 18.453 19.000 0.010 0.000 0.818 169 A HN 0.495 nan 8.150 nan 0.000 0.445 170 Q N -0.592 119.210 119.800 0.004 0.000 2.135 170 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 170 Q C 1.186 177.186 176.000 0.000 0.000 0.981 170 Q CA 1.100 56.904 55.803 0.001 0.000 0.856 170 Q CB -0.081 28.657 28.738 -0.001 0.000 0.902 170 Q HN 0.610 nan 8.270 nan 0.000 0.425 171 R N -1.190 119.310 120.500 0.000 0.000 2.523 171 R HA 0.228 4.567 4.340 -0.000 0.000 0.229 171 R C 1.627 177.928 176.300 0.001 0.000 1.265 171 R CA 0.185 56.285 56.100 -0.000 0.000 1.081 171 R CB -0.181 30.119 30.300 -0.001 0.000 1.540 171 R HN 0.119 nan 8.270 nan 0.000 0.560 172 G N 0.857 109.658 108.800 0.001 0.000 2.414 172 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 172 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 172 G C 0.339 175.240 174.900 0.002 0.000 1.188 172 G CA 0.220 45.320 45.100 0.001 0.000 0.783 172 G HN 0.479 nan 8.290 nan 0.000 0.537 173 I N 2.564 123.135 120.570 0.002 0.000 3.398 173 I HA -0.197 3.973 4.170 -0.000 0.000 0.341 173 I C 1.923 178.041 176.117 0.003 0.000 1.242 173 I CA 0.062 61.364 61.300 0.003 0.000 1.442 173 I CB 0.110 38.113 38.000 0.004 0.000 1.342 173 I HN 0.315 nan 8.210 nan 0.000 0.488 174 R N 5.369 125.870 120.500 0.002 0.000 2.062 174 R HA 0.340 4.680 4.340 -0.000 0.000 0.218 174 R C 0.767 177.066 176.300 -0.002 0.000 1.161 174 R CA 0.460 56.560 56.100 0.000 0.000 0.994 174 R CB -0.015 30.285 30.300 -0.001 0.000 0.888 174 R HN 0.534 nan 8.270 nan 0.000 0.442 182 E N -0.019 120.101 120.200 -0.133 0.000 2.510 182 E HA -0.067 4.283 4.350 -0.000 0.000 0.202 182 E C 1.595 178.156 176.600 -0.064 0.000 1.072 182 E CA 1.138 57.494 56.400 -0.072 0.000 0.883 182 E CB -0.026 29.635 29.700 -0.065 0.000 0.818 182 E HN 0.491 nan 8.360 nan 0.000 0.548 183 R N -1.262 119.164 120.500 -0.124 0.000 2.513 183 R HA 0.139 4.479 4.340 -0.000 0.000 0.245 183 R C 0.717 177.135 176.300 0.197 0.000 0.908 183 R CA -0.190 55.894 56.100 -0.026 0.000 1.023 183 R CB 0.369 30.611 30.300 -0.097 0.000 1.338 183 R HN 0.137 nan 8.270 nan 0.000 0.575 184 F N 0.370 120.321 119.950 0.002 0.000 2.692 184 F HA 0.117 4.644 4.527 -0.000 0.000 0.303 184 F C 1.582 177.400 175.800 0.031 0.000 1.114 184 F CA -0.619 57.381 58.000 0.000 0.000 1.361 184 F CB 0.493 39.491 39.000 -0.003 0.000 1.063 184 F HN -0.027 nan 8.300 nan 0.000 0.550 185 M N -0.002 119.721 119.600 0.205 0.000 2.319 185 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 185 M C 2.529 178.914 176.300 0.142 0.000 1.068 185 M CA 1.271 56.661 55.300 0.151 0.000 1.118 185 M CB -0.975 31.685 32.600 0.100 0.000 1.395 185 M HN 0.159 nan 8.290 nan 0.000 0.435 186 S N -0.289 115.494 115.700 0.138 0.000 2.387 186 S HA -0.030 4.439 4.470 -0.000 0.000 0.226 186 S C 1.619 176.320 174.600 0.169 0.000 1.026 186 S CA 0.833 59.114 58.200 0.135 0.000 0.972 186 S CB -0.798 62.475 63.200 0.121 0.000 0.814 186 S HN 0.284 nan 8.310 nan 0.000 0.477 187 V N 2.397 122.396 119.914 0.141 0.000 3.573 187 V HA 0.201 4.321 4.120 -0.000 0.000 0.270 187 V C 0.869 177.053 176.094 0.150 0.000 1.221 187 V CA 0.260 62.633 62.300 0.121 0.000 1.163 187 V CB -1.152 30.604 31.823 -0.111 0.000 0.847 187 V HN 0.493 nan 8.190 nan 0.000 0.468 188 M N 0.459 120.170 119.600 0.184 0.000 2.303 188 M HA 0.116 4.596 4.480 -0.000 0.000 0.350 188 M C 0.584 177.100 176.300 0.360 0.000 1.518 188 M CA 0.426 55.883 55.300 0.262 0.000 1.070 188 M CB -0.985 31.779 32.600 0.273 0.000 1.910 188 M HN 0.422 nan 8.290 nan 0.000 0.458 189 Y N -0.681 119.665 120.300 0.076 0.000 3.875 189 Y HA -0.234 4.316 4.550 -0.000 0.000 0.216 189 Y C 0.627 176.575 175.900 0.079 0.000 1.148 189 Y CA 0.846 58.987 58.100 0.069 0.000 1.629 189 Y CB -2.130 36.361 38.460 0.052 0.000 1.506 189 Y HN 0.763 nan 8.280 nan 0.000 0.629 190 A N -2.057 120.897 122.820 0.224 0.000 2.387 190 A HA 0.817 5.137 4.320 -0.000 0.000 0.303 190 A C -0.301 177.468 177.584 0.309 0.000 1.145 190 A CA -0.354 51.810 52.037 0.211 0.000 0.801 190 A CB 1.211 20.369 19.000 0.262 0.000 1.342 190 A HN 0.420 nan 8.150 nan 0.000 0.440 206 G N 1.865 110.705 108.800 0.067 0.000 2.631 206 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 206 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 206 G C 0.385 175.332 174.900 0.079 0.000 1.302 206 G CA -0.857 44.284 45.100 0.068 0.000 1.002 206 G HN 0.585 nan 8.290 nan 0.000 0.519 207 L N -1.127 120.133 121.223 0.062 0.000 2.742 207 L HA 0.166 4.506 4.340 -0.000 0.000 0.297 207 L C -2.386 174.527 176.870 0.073 0.000 1.238 207 L CA -0.753 54.118 54.840 0.053 0.000 0.895 207 L CB -1.038 41.036 42.059 0.026 0.000 1.166 207 L HN 0.102 nan 8.230 nan 0.000 0.494 208 P HA 0.307 nan 4.420 nan 0.000 0.285 208 P C -0.969 176.419 177.300 0.146 0.000 1.259 208 P CA -0.298 62.880 63.100 0.130 0.000 0.794 208 P CB 1.181 32.953 31.700 0.121 0.000 0.940 209 Q N 1.307 121.214 119.800 0.177 0.000 2.353 209 Q HA 0.573 4.913 4.340 -0.000 0.000 0.268 209 Q C -0.298 175.761 176.000 0.099 0.000 1.045 209 Q CA -0.926 54.971 55.803 0.157 0.000 0.811 209 Q CB 2.564 31.375 28.738 0.121 0.000 1.305 209 Q HN 0.512 nan 8.270 nan 0.000 0.447 210 A N 1.775 124.545 122.820 -0.083 0.000 2.613 210 A HA 0.180 4.500 4.320 -0.000 0.000 0.230 210 A C 0.087 177.531 177.584 -0.233 0.000 1.051 210 A CA 0.008 51.696 52.037 -0.581 0.000 0.754 210 A CB 0.158 18.809 19.000 -0.582 0.000 0.979 210 A HN 0.437 nan 8.150 nan 0.000 0.510 211 V N 5.003 124.766 119.914 -0.252 0.000 2.439 211 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 211 V C -1.908 174.067 176.094 -0.198 0.000 1.039 211 V CA -1.496 60.683 62.300 -0.202 0.000 0.913 211 V CB 1.295 33.108 31.823 -0.016 0.000 0.983 211 V HN 0.879 nan 8.190 nan 0.000 0.460 212 P HA 0.095 nan 4.420 nan 0.000 0.265 212 P C -0.869 176.327 177.300 -0.173 0.000 1.193 212 P CA 0.216 63.221 63.100 -0.160 0.000 0.765 212 P CB 0.923 32.551 31.700 -0.120 0.000 0.823 213 V N 3.850 123.658 119.914 -0.177 0.000 2.447 213 V HA 0.235 4.354 4.120 -0.000 0.000 0.292 213 V C 0.340 176.309 176.094 -0.210 0.000 1.021 213 V CA -0.358 61.773 62.300 -0.283 0.000 0.850 213 V CB 1.843 33.469 31.823 -0.329 0.000 1.005 213 V HN 0.494 nan 8.190 nan 0.000 0.426 214 T N 5.043 119.478 114.554 -0.197 0.000 2.909 214 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 214 T C -0.186 174.467 174.700 -0.079 0.000 1.002 214 T CA -0.457 61.584 62.100 -0.098 0.000 1.074 214 T CB 1.242 70.076 68.868 -0.057 0.000 0.984 214 T HN 0.700 nan 8.240 nan 0.000 0.495 215 R N 2.321 122.814 120.500 -0.012 0.000 2.522 215 R HA 0.583 4.923 4.340 -0.000 0.000 0.283 215 R C -1.911 174.454 176.300 0.108 0.000 1.074 215 R CA -0.576 55.535 56.100 0.019 0.000 0.925 215 R CB 0.891 31.201 30.300 0.017 0.000 1.205 215 R HN 0.548 nan 8.270 nan 0.000 0.436 216 L N 4.076 125.354 121.223 0.091 0.000 2.365 216 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 216 L C -0.752 176.213 176.870 0.158 0.000 1.000 216 L CA -0.809 54.127 54.840 0.160 0.000 0.819 216 L CB 1.512 43.632 42.059 0.101 0.000 1.284 216 L HN 0.573 nan 8.230 nan 0.000 0.418 217 W N 2.528 123.831 121.300 0.006 0.000 2.615 217 W HA 0.754 5.414 4.660 -0.000 0.000 0.423 217 W C -0.566 175.963 176.519 0.016 0.000 1.666 217 W CA -0.370 56.984 57.345 0.014 0.000 1.717 217 W CB 0.701 30.167 29.460 0.009 0.000 1.696 217 W HN 0.138 nan 8.180 nan 0.000 0.701 218 L N 1.211 122.629 121.223 0.325 0.000 2.482 218 L HA 0.277 4.616 4.340 -0.000 0.000 0.263 218 L C -0.116 176.875 176.870 0.201 0.000 0.957 218 L CA -0.998 53.953 54.840 0.184 0.000 0.836 218 L CB 2.044 44.162 42.059 0.099 0.000 1.324 218 L HN 0.460 nan 8.230 nan 0.000 0.406 219 S N 1.013 116.792 115.700 0.131 0.000 2.568 219 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 219 S C 0.871 175.533 174.600 0.103 0.000 1.338 219 S CA -0.491 57.773 58.200 0.107 0.000 1.045 219 S CB 1.105 64.344 63.200 0.065 0.000 0.873 219 S HN 0.680 nan 8.310 nan 0.000 0.516 220 K N 0.783 121.244 120.400 0.101 0.000 2.189 220 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 220 K C 2.306 178.943 176.600 0.061 0.000 1.046 220 K CA 1.714 58.053 56.287 0.086 0.000 0.928 220 K CB -0.142 32.402 32.500 0.072 0.000 0.720 220 K HN 0.497 nan 8.250 nan 0.000 0.458 221 Q N 0.738 120.570 119.800 0.052 0.000 2.008 221 Q HA -0.097 4.243 4.340 -0.000 0.000 0.196 221 Q C 2.098 178.121 176.000 0.038 0.000 0.973 221 Q CA 1.449 57.276 55.803 0.040 0.000 0.826 221 Q CB -0.218 28.539 28.738 0.032 0.000 0.894 221 Q HN 0.388 nan 8.270 nan 0.000 0.439 222 Q N -0.340 119.484 119.800 0.039 0.000 2.217 222 Q HA -0.164 4.175 4.340 -0.000 0.000 0.209 222 Q C 1.914 177.931 176.000 0.028 0.000 0.988 222 Q CA 1.815 57.636 55.803 0.029 0.000 0.878 222 Q CB -0.104 28.652 28.738 0.031 0.000 0.909 222 Q HN 0.379 nan 8.270 nan 0.000 0.424 223 T N -0.040 114.539 114.554 0.042 0.000 2.639 223 T HA -0.114 4.236 4.350 -0.000 0.000 0.261 223 T C 2.048 176.769 174.700 0.035 0.000 1.053 223 T CA 1.334 63.457 62.100 0.037 0.000 1.158 223 T CB -0.330 68.568 68.868 0.049 0.000 0.863 223 T HN 0.195 nan 8.240 nan 0.000 0.413 224 S N 1.478 117.200 115.700 0.037 0.000 2.407 224 S HA -0.188 4.281 4.470 -0.000 0.000 0.235 224 S C 1.771 176.397 174.600 0.045 0.000 1.036 224 S CA 1.466 59.688 58.200 0.036 0.000 1.013 224 S CB -0.542 62.678 63.200 0.033 0.000 0.820 224 S HN 0.457 nan 8.310 nan 0.000 0.476 225 D N 0.577 121.003 120.400 0.042 0.000 2.123 225 D HA 0.005 4.644 4.640 -0.000 0.000 0.200 225 D C 1.791 178.135 176.300 0.073 0.000 0.976 225 D CA 0.441 54.471 54.000 0.050 0.000 0.831 225 D CB -0.232 40.584 40.800 0.026 0.000 0.974 225 D HN 0.164 nan 8.370 nan 0.000 0.469 226 L N 0.005 121.256 121.223 0.046 0.000 2.156 226 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 226 L C 1.956 178.901 176.870 0.125 0.000 1.095 226 L CA 1.340 56.216 54.840 0.060 0.000 0.770 226 L CB -0.275 41.787 42.059 0.006 0.000 0.914 226 L HN 0.073 nan 8.230 nan 0.000 0.439 227 M N -1.535 118.112 119.600 0.078 0.000 2.099 227 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 227 M C 2.323 178.665 176.300 0.071 0.000 1.067 227 M CA 1.663 57.000 55.300 0.061 0.000 1.124 227 M CB -0.564 32.055 32.600 0.032 0.000 1.353 227 M HN 0.371 nan 8.290 nan 0.000 0.410 228 A N 0.271 123.139 122.820 0.079 0.000 1.917 228 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 228 A C 1.998 179.644 177.584 0.103 0.000 1.182 228 A CA 1.706 53.786 52.037 0.071 0.000 0.633 228 A CB -1.172 17.872 19.000 0.074 0.000 0.819 228 A HN 0.563 nan 8.150 nan 0.000 0.448 229 F N 1.157 121.117 119.950 0.018 0.000 2.269 229 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 229 F C 2.097 177.941 175.800 0.074 0.000 1.082 229 F CA 1.028 59.059 58.000 0.052 0.000 1.360 229 F CB -0.545 38.454 39.000 -0.002 0.000 1.041 229 F HN 0.198 nan 8.300 nan 0.000 0.512 230 G N 1.295 110.136 108.800 0.070 0.000 2.575 230 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 230 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 230 G C 1.454 176.294 174.900 -0.099 0.000 1.262 230 G CA 0.682 45.764 45.100 -0.030 0.000 0.807 230 G HN 0.482 nan 8.290 nan 0.000 0.567 231 R N 0.979 121.441 120.500 -0.064 0.000 2.366 231 R HA 0.123 4.463 4.340 -0.000 0.000 0.201 231 R C 1.302 177.532 176.300 -0.117 0.000 1.057 231 R CA 1.003 57.057 56.100 -0.077 0.000 1.086 231 R CB -0.132 30.136 30.300 -0.053 0.000 0.914 231 R HN 0.474 nan 8.270 nan 0.000 0.476 232 E N 0.617 120.712 120.200 -0.175 0.000 2.496 232 E HA 0.003 4.353 4.350 -0.000 0.000 0.200 232 E C -0.342 175.919 176.600 -0.565 0.000 1.016 232 E CA -0.125 56.103 56.400 -0.286 0.000 0.962 232 E CB 0.360 29.917 29.700 -0.238 0.000 1.071 232 E HN 0.490 nan 8.360 nan 0.000 0.457 233 H N 0.168 119.071 119.070 -0.278 0.000 3.427 233 H HA 0.169 4.725 4.556 -0.000 0.000 0.262 233 H C -0.502 174.717 175.328 -0.182 0.000 1.148 233 H CA -0.130 55.758 56.048 -0.268 0.000 1.048 233 H CB 0.369 29.858 29.762 -0.455 0.000 2.325 233 H HN 0.121 nan 8.280 nan 0.000 0.768 234 R N 0.978 121.433 120.500 -0.075 0.000 3.264 234 R HA -0.156 4.184 4.340 -0.000 0.000 0.251 234 R C -0.685 175.581 176.300 -0.056 0.000 0.971 234 R CA 0.625 56.688 56.100 -0.061 0.000 0.658 234 R CB -1.798 28.472 30.300 -0.050 0.000 1.095 234 R HN 0.230 nan 8.270 nan 0.000 0.443 235 L N -1.179 120.005 121.223 -0.066 0.000 2.357 235 L HA 0.656 4.996 4.340 -0.000 0.000 0.244 235 L C 0.205 177.039 176.870 -0.061 0.000 1.115 235 L CA -0.975 53.823 54.840 -0.069 0.000 0.919 235 L CB 2.269 44.276 42.059 -0.087 0.000 1.532 235 L HN 0.275 nan 8.230 nan 0.000 0.416 236 S N -1.317 114.348 115.700 -0.058 0.000 2.595 236 S HA 0.511 4.981 4.470 -0.000 0.000 0.281 236 S C 0.539 175.116 174.600 -0.038 0.000 1.117 236 S CA -0.868 57.304 58.200 -0.047 0.000 0.873 236 S CB 1.675 64.841 63.200 -0.057 0.000 1.108 236 S HN 0.579 nan 8.310 nan 0.000 0.477 237 L N 1.327 122.534 121.223 -0.027 0.000 1.997 237 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 237 L C 2.459 179.303 176.870 -0.043 0.000 1.074 237 L CA 1.821 56.648 54.840 -0.022 0.000 0.763 237 L CB -0.790 41.257 42.059 -0.020 0.000 0.890 237 L HN 0.735 nan 8.230 nan 0.000 0.434 238 N N 0.049 118.718 118.700 -0.052 0.000 2.061 238 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 238 N C 1.836 177.287 175.510 -0.098 0.000 1.030 238 N CA 1.690 54.701 53.050 -0.065 0.000 0.856 238 N CB -0.364 38.087 38.487 -0.059 0.000 1.023 238 N HN 0.403 nan 8.380 nan 0.000 0.424 239 A N 1.444 124.202 122.820 -0.103 0.000 1.883 239 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 239 A C 2.658 180.163 177.584 -0.132 0.000 1.186 239 A CA 1.668 53.626 52.037 -0.132 0.000 0.624 239 A CB -0.860 18.072 19.000 -0.113 0.000 0.822 239 A HN 0.125 nan 8.150 nan 0.000 0.444 240 V N -0.386 119.474 119.914 -0.090 0.000 2.244 240 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 240 V C 2.516 178.540 176.094 -0.116 0.000 1.042 240 V CA 1.868 64.121 62.300 -0.077 0.000 1.006 240 V CB -1.203 30.619 31.823 -0.003 0.000 0.641 240 V HN 0.338 nan 8.190 nan 0.000 0.446 241 V N 0.689 120.541 119.914 -0.104 0.000 2.313 241 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 241 V C 2.749 178.732 176.094 -0.184 0.000 1.070 241 V CA 2.454 64.681 62.300 -0.122 0.000 1.057 241 V CB -1.331 30.440 31.823 -0.086 0.000 0.653 241 V HN 0.596 nan 8.190 nan 0.000 0.450 242 A N -0.474 122.223 122.820 -0.205 0.000 1.902 242 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 242 A C 2.434 179.791 177.584 -0.377 0.000 1.181 242 A CA 2.088 53.929 52.037 -0.327 0.000 0.623 242 A CB -0.756 18.056 19.000 -0.313 0.000 0.818 242 A HN 0.615 nan 8.150 nan 0.000 0.443 243 A N 0.092 122.750 122.820 -0.269 0.000 1.865 243 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 243 A C 2.563 180.021 177.584 -0.211 0.000 1.191 243 A CA 2.418 54.322 52.037 -0.222 0.000 0.623 243 A CB -1.267 17.636 19.000 -0.162 0.000 0.826 243 A HN 1.159 nan 8.150 nan 0.000 0.444 244 A N -0.137 122.568 122.820 -0.192 0.000 1.892 244 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 244 A C 2.158 179.611 177.584 -0.218 0.000 1.188 244 A CA 1.816 53.749 52.037 -0.174 0.000 0.631 244 A CB -0.727 18.179 19.000 -0.156 0.000 0.822 244 A HN 0.537 nan 8.150 nan 0.000 0.447 245 I N -0.655 119.727 120.570 -0.314 0.000 2.142 245 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 245 I C 2.430 178.312 176.117 -0.391 0.000 1.078 245 I CA 1.287 62.305 61.300 -0.470 0.000 1.343 245 I CB -0.356 37.244 38.000 -0.666 0.000 1.046 245 I HN 0.291 nan 8.210 nan 0.000 0.405 246 L N 0.083 121.082 121.223 -0.372 0.000 2.083 246 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 246 L C 2.505 179.298 176.870 -0.128 0.000 1.083 246 L CA 1.208 55.883 54.840 -0.275 0.000 0.752 246 L CB -0.446 41.427 42.059 -0.310 0.000 0.899 246 L HN 0.273 nan 8.230 nan 0.000 0.433 247 L N -0.938 120.219 121.223 -0.110 0.000 1.976 247 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 247 L C 2.644 179.548 176.870 0.056 0.000 1.071 247 L CA 1.827 56.660 54.840 -0.011 0.000 0.746 247 L CB -1.009 41.032 42.059 -0.030 0.000 0.890 247 L HN 0.231 nan 8.230 nan 0.000 0.432 248 T N -0.855 113.689 114.554 -0.017 0.000 2.685 248 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 248 T C 1.777 176.493 174.700 0.026 0.000 1.034 248 T CA 1.363 63.461 62.100 -0.004 0.000 1.149 248 T CB -0.233 68.607 68.868 -0.046 0.000 0.860 248 T HN 0.277 nan 8.240 nan 0.000 0.449 249 E N -0.228 119.978 120.200 0.010 0.000 2.118 249 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 249 E C 1.777 178.444 176.600 0.111 0.000 0.992 249 E CA 0.951 57.384 56.400 0.054 0.000 0.804 249 E CB -0.291 29.422 29.700 0.023 0.000 0.741 249 E HN 0.694 nan 8.360 nan 0.000 0.458 250 W N 1.976 123.241 121.300 -0.059 0.000 2.409 250 W HA -0.103 4.557 4.660 -0.000 0.000 0.299 250 W C 2.074 178.576 176.519 -0.029 0.000 1.203 250 W CA 1.045 58.361 57.345 -0.047 0.000 1.298 250 W CB -0.128 29.294 29.460 -0.063 0.000 1.127 250 W HN -0.005 nan 8.180 nan 0.000 0.528 251 Q N 0.074 119.862 119.800 -0.021 0.000 2.297 251 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 251 Q C 1.918 177.814 176.000 -0.172 0.000 0.981 251 Q CA 1.413 57.115 55.803 -0.168 0.000 0.876 251 Q CB -0.368 28.352 28.738 -0.029 0.000 0.921 251 Q HN 0.445 nan 8.270 nan 0.000 0.446 252 L N -1.236 119.927 121.223 -0.100 0.000 2.701 252 L HA 0.148 4.488 4.340 -0.000 0.000 0.238 252 L C 1.871 178.698 176.870 -0.072 0.000 1.106 252 L CA -0.051 54.748 54.840 -0.068 0.000 0.898 252 L CB 0.167 42.225 42.059 -0.002 0.000 1.188 252 L HN -0.033 nan 8.230 nan 0.000 0.508 253 R N 0.533 120.975 120.500 -0.097 0.000 2.280 253 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 253 R C 0.331 176.566 176.300 -0.107 0.000 1.043 253 R CA 0.129 56.189 56.100 -0.068 0.000 1.006 253 R CB -0.066 30.221 30.300 -0.022 0.000 0.885 253 R HN 0.289 nan 8.270 nan 0.000 0.467 254 N N 0.400 118.989 118.700 -0.184 0.000 2.678 254 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 254 N C -1.089 174.337 175.510 -0.141 0.000 1.119 254 N CA 1.816 54.763 53.050 -0.172 0.000 0.718 254 N CB -1.090 37.338 38.487 -0.098 0.000 1.060 254 N HN 0.173 nan 8.380 nan 0.000 0.552 255 T N 0.726 115.182 114.554 -0.164 0.000 2.985 255 T HA 0.328 4.678 4.350 -0.000 0.000 0.315 255 T C -2.441 172.270 174.700 0.018 0.000 1.001 255 T CA -0.904 61.170 62.100 -0.042 0.000 1.016 255 T CB 3.321 72.207 68.868 0.029 0.000 0.993 255 T HN -0.045 nan 8.240 nan 0.000 0.454 256 P HA 0.200 nan 4.420 nan 0.000 0.276 256 P C 0.554 178.176 177.300 0.537 0.000 1.244 256 P CA -0.027 63.319 63.100 0.409 0.000 0.801 256 P CB 0.583 32.447 31.700 0.273 0.000 1.006 257 H N -1.469 117.898 119.070 0.495 0.000 3.580 257 H HA -0.164 4.392 4.556 -0.000 0.000 0.224 257 H C -0.107 175.347 175.328 0.210 0.000 1.047 257 H CA 1.248 57.437 56.048 0.235 0.000 1.204 257 H CB -1.423 28.451 29.762 0.187 0.000 1.193 257 H HN 0.330 nan 8.280 nan 0.000 0.319 258 V N 1.235 121.370 119.914 0.368 0.000 2.427 258 V HA 0.384 4.504 4.120 -0.000 0.000 0.268 258 V C -1.579 174.522 176.094 0.010 0.000 1.046 258 V CA -1.203 61.225 62.300 0.214 0.000 0.970 258 V CB 1.223 33.164 31.823 0.196 0.000 1.001 258 V HN 0.051 nan 8.190 nan 0.000 0.476 259 P HA 0.227 nan 4.420 nan 0.000 0.270 259 P C -0.514 176.648 177.300 -0.229 0.000 1.227 259 P CA -0.017 62.909 63.100 -0.289 0.000 0.788 259 P CB 1.016 32.450 31.700 -0.444 0.000 0.926 260 I N 2.152 122.589 120.570 -0.223 0.000 2.437 260 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 260 I C -2.144 173.849 176.117 -0.207 0.000 1.028 260 I CA -2.674 58.525 61.300 -0.168 0.000 1.142 260 I CB 1.981 39.928 38.000 -0.088 0.000 1.266 260 I HN 0.121 nan 8.210 nan 0.000 0.461 261 P HA -0.025 nan 4.420 nan 0.000 0.267 261 P C -1.368 175.916 177.300 -0.027 0.000 1.209 261 P CA 0.279 63.077 63.100 -0.504 0.000 0.763 261 P CB 0.648 31.673 31.700 -1.125 0.000 0.816 262 Y N 4.506 124.876 120.300 0.117 0.000 2.468 262 Y HA 0.550 5.100 4.550 -0.000 0.000 0.342 262 Y C -1.152 174.907 175.900 0.264 0.000 1.021 262 Y CA -1.390 56.806 58.100 0.160 0.000 1.079 262 Y CB 1.776 40.382 38.460 0.243 0.000 1.226 262 Y HN 0.171 nan 8.280 nan 0.000 0.460 263 V N 7.039 126.797 119.914 -0.258 0.000 2.851 263 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 263 V C -1.496 174.521 176.094 -0.129 0.000 1.129 263 V CA -1.027 61.142 62.300 -0.218 0.000 0.932 263 V CB 1.619 33.347 31.823 -0.158 0.000 1.024 263 V HN 0.744 nan 8.190 nan 0.000 0.426 264 Y N 3.223 123.272 120.300 -0.419 0.000 2.615 264 Y HA 0.898 5.448 4.550 -0.000 0.000 0.341 264 Y C -2.992 172.485 175.900 -0.705 0.000 1.089 264 Y CA -2.950 54.847 58.100 -0.506 0.000 1.049 264 Y CB 2.054 40.234 38.460 -0.468 0.000 1.296 264 Y HN 0.419 nan 8.280 nan 0.000 0.470 265 P HA 0.227 nan 4.420 nan 0.000 0.277 265 P C -1.007 176.038 177.300 -0.426 0.000 1.240 265 P CA -0.265 62.309 63.100 -0.878 0.000 0.798 265 P CB 2.358 33.518 31.700 -0.900 0.000 0.979 266 V N 2.524 122.281 119.914 -0.263 0.000 2.462 266 V HA 0.115 4.235 4.120 -0.000 0.000 0.288 266 V C -0.131 175.953 176.094 -0.016 0.000 1.020 266 V CA -0.528 61.686 62.300 -0.143 0.000 0.857 266 V CB 1.337 33.051 31.823 -0.181 0.000 1.013 266 V HN 0.507 nan 8.190 nan 0.000 0.431 267 D N 4.208 124.648 120.400 0.067 0.000 2.346 267 D HA 0.127 4.767 4.640 -0.000 0.000 0.267 267 D C 1.144 177.525 176.300 0.135 0.000 1.320 267 D CA 0.191 54.278 54.000 0.144 0.000 0.951 267 D CB 1.058 42.041 40.800 0.306 0.000 1.079 267 D HN 0.500 nan 8.370 nan 0.000 0.509 268 L N 3.567 124.821 121.223 0.052 0.000 2.633 268 L HA -0.071 4.269 4.340 -0.000 0.000 0.235 268 L C 2.284 179.124 176.870 -0.049 0.000 1.163 268 L CA 0.369 55.222 54.840 0.022 0.000 0.859 268 L CB -0.121 41.948 42.059 0.016 0.000 0.973 268 L HN 0.282 nan 8.230 nan 0.000 0.451 269 R N -0.029 120.360 120.500 -0.186 0.000 2.096 269 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 269 R C 1.528 177.536 176.300 -0.487 0.000 1.127 269 R CA 1.416 57.258 56.100 -0.431 0.000 0.968 269 R CB -0.142 29.730 30.300 -0.713 0.000 0.861 269 R HN 0.308 nan 8.270 nan 0.000 0.440 270 F N -1.460 118.483 119.950 -0.013 0.000 2.695 270 F HA 0.140 4.667 4.527 -0.000 0.000 0.303 270 F C 1.661 177.450 175.800 -0.020 0.000 1.091 270 F CA -0.204 57.785 58.000 -0.019 0.000 1.300 270 F CB 0.038 39.016 39.000 -0.037 0.000 1.071 270 F HN -0.247 nan 8.300 nan 0.000 0.578 271 V N 0.270 120.265 119.914 0.135 0.000 2.391 271 V HA 0.033 4.153 4.120 -0.000 0.000 0.237 271 V C 1.466 177.581 176.094 0.035 0.000 1.046 271 V CA 0.189 62.535 62.300 0.077 0.000 1.053 271 V CB -0.200 31.657 31.823 0.058 0.000 0.704 271 V HN 0.028 nan 8.190 nan 0.000 0.475 272 L N 0.043 121.274 121.223 0.012 0.000 2.473 272 L HA 0.143 4.483 4.340 -0.000 0.000 0.280 272 L C 1.427 178.296 176.870 -0.001 0.000 1.266 272 L CA 0.395 55.235 54.840 0.001 0.000 0.824 272 L CB -0.343 41.709 42.059 -0.011 0.000 1.091 272 L HN 0.380 nan 8.230 nan 0.000 0.534 273 A N 2.275 125.094 122.820 -0.003 0.000 2.145 273 A HA 0.018 4.338 4.320 -0.000 0.000 0.524 273 A C -1.904 175.676 177.584 -0.007 0.000 1.425 273 A CA -0.016 52.019 52.037 -0.003 0.000 1.539 273 A CB -1.803 17.195 19.000 -0.003 0.000 1.231 273 A HN 0.696 nan 8.150 nan 0.000 0.628 274 P HA 0.025 nan 4.420 nan 0.000 0.255 274 P C -2.410 174.876 177.300 -0.024 0.000 1.151 274 P CA -0.369 62.723 63.100 -0.012 0.000 0.767 274 P CB -0.795 30.898 31.700 -0.012 0.000 0.736 275 P HA -0.072 nan 4.420 nan 0.000 0.269 275 P C -0.180 177.075 177.300 -0.076 0.000 1.205 275 P CA 0.324 63.389 63.100 -0.057 0.000 0.780 275 P CB 0.452 32.125 31.700 -0.044 0.000 0.858 276 V N 1.178 121.020 119.914 -0.120 0.000 2.581 276 V HA 0.559 4.678 4.120 -0.000 0.000 0.303 276 V C 0.605 176.608 176.094 -0.152 0.000 1.041 276 V CA -0.838 61.394 62.300 -0.113 0.000 0.907 276 V CB 1.499 33.262 31.823 -0.101 0.000 0.994 276 V HN 0.776 nan 8.190 nan 0.000 0.442 277 A N 6.045 128.790 122.820 -0.126 0.000 2.302 277 A HA 0.664 4.984 4.320 -0.000 0.000 0.285 277 A C -1.056 176.410 177.584 -0.197 0.000 1.105 277 A CA -1.458 50.493 52.037 -0.142 0.000 0.816 277 A CB 0.422 19.356 19.000 -0.110 0.000 1.067 277 A HN 0.667 nan 8.150 nan 0.000 0.489 278 P HA -0.230 nan 4.420 nan 0.000 0.216 278 P C 1.178 178.131 177.300 -0.579 0.000 1.154 278 P CA 2.587 65.432 63.100 -0.425 0.000 0.865 278 P CB -0.192 31.076 31.700 -0.719 0.000 0.789 279 T N -4.171 110.020 114.554 -0.604 0.000 3.086 279 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 279 T C 1.728 176.194 174.700 -0.389 0.000 1.074 279 T CA 0.044 61.594 62.100 -0.916 0.000 0.988 279 T CB -0.422 68.100 68.868 -0.577 0.000 0.988 279 T HN 0.190 nan 8.240 nan 0.000 0.530 280 E N 1.234 121.291 120.200 -0.237 0.000 2.152 280 E HA 0.160 4.510 4.350 -0.000 0.000 0.192 280 E C 0.764 177.330 176.600 -0.057 0.000 0.983 280 E CA 0.582 56.917 56.400 -0.109 0.000 0.818 280 E CB 0.048 29.693 29.700 -0.091 0.000 0.758 280 E HN 0.694 nan 8.360 nan 0.000 0.467 281 A N -0.505 122.282 122.820 -0.054 0.000 2.384 281 A HA 0.442 4.762 4.320 -0.000 0.000 0.312 281 A C 0.633 178.305 177.584 0.147 0.000 1.113 281 A CA -0.402 51.652 52.037 0.028 0.000 0.779 281 A CB 1.642 20.652 19.000 0.017 0.000 1.307 281 A HN 0.092 nan 8.150 nan 0.000 0.436 282 T N 1.011 115.642 114.554 0.128 0.000 2.643 282 T HA 0.018 4.368 4.350 -0.000 0.000 0.256 282 T C 0.519 175.272 174.700 0.089 0.000 1.061 282 T CA 1.181 63.343 62.100 0.104 0.000 1.163 282 T CB -0.200 68.688 68.868 0.033 0.000 0.865 282 T HN 0.635 nan 8.240 nan 0.000 0.407 283 N N 1.126 119.886 118.700 0.100 0.000 2.461 283 N HA 0.408 5.148 4.740 -0.000 0.000 0.284 283 N C -1.550 174.050 175.510 0.150 0.000 1.049 283 N CA -0.280 52.858 53.050 0.147 0.000 0.889 283 N CB 2.192 40.813 38.487 0.224 0.000 1.365 283 N HN 0.065 nan 8.380 nan 0.000 0.499 284 L N 3.521 124.831 121.223 0.145 0.000 3.059 284 L HA 0.451 4.791 4.340 -0.000 0.000 0.298 284 L C -1.358 175.589 176.870 0.129 0.000 1.304 284 L CA -0.039 54.868 54.840 0.112 0.000 0.855 284 L CB 0.207 42.298 42.059 0.054 0.000 1.266 284 L HN 0.403 nan 8.230 nan 0.000 0.572 285 L N 0.762 122.100 121.223 0.191 0.000 2.276 285 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 285 L C 0.935 177.907 176.870 0.171 0.000 1.024 285 L CA -0.611 54.334 54.840 0.175 0.000 0.826 285 L CB 1.318 43.525 42.059 0.246 0.000 1.211 285 L HN 0.360 nan 8.230 nan 0.000 0.422 286 G N 2.168 111.012 108.800 0.074 0.000 2.572 286 G HA2 0.553 4.513 3.960 -0.000 0.000 0.261 286 G HA3 0.553 4.513 3.960 -0.000 0.000 0.261 286 G C -0.472 174.415 174.900 -0.021 0.000 1.197 286 G CA -0.290 44.838 45.100 0.046 0.000 0.870 286 G HN 0.685 nan 8.290 nan 0.000 0.548 287 A N -0.171 122.635 122.820 -0.022 0.000 2.303 287 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 287 A C 0.217 177.670 177.584 -0.218 0.000 1.192 287 A CA -0.116 51.874 52.037 -0.078 0.000 0.821 287 A CB 1.152 20.189 19.000 0.062 0.000 1.188 287 A HN 1.677 nan 8.150 nan 0.000 0.492 288 A N 2.611 125.168 122.820 -0.438 0.000 2.260 288 A HA 0.655 4.975 4.320 -0.000 0.000 0.314 288 A C 0.561 177.941 177.584 -0.340 0.000 1.257 288 A CA 0.014 51.760 52.037 -0.484 0.000 0.871 288 A CB 0.134 18.594 19.000 -0.900 0.000 1.166 288 A HN 1.615 nan 8.150 nan 0.000 0.522 289 S N 1.451 117.019 115.700 -0.221 0.000 2.672 289 S HA 0.743 5.213 4.470 -0.000 0.000 0.276 289 S C -0.773 173.897 174.600 0.117 0.000 1.207 289 S CA -0.462 57.615 58.200 -0.205 0.000 1.002 289 S CB 1.030 63.820 63.200 -0.682 0.000 0.998 289 S HN 1.385 nan 8.310 nan 0.000 0.542 290 Y N 0.798 121.200 120.300 0.170 0.000 2.246 290 Y HA 0.371 4.921 4.550 -0.000 0.000 0.315 290 Y C -1.891 174.233 175.900 0.375 0.000 1.251 290 Y CA -0.947 57.312 58.100 0.264 0.000 1.212 290 Y CB 0.564 39.197 38.460 0.287 0.000 1.277 290 Y HN 0.815 nan 8.280 nan 0.000 0.398 291 L N 6.574 127.663 121.223 -0.224 0.000 2.385 291 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 291 L C 0.044 176.507 176.870 -0.679 0.000 1.125 291 L CA 0.010 54.669 54.840 -0.302 0.000 0.890 291 L CB -0.137 41.841 42.059 -0.135 0.000 1.251 291 L HN 0.708 nan 8.230 nan 0.000 0.445 292 A N 4.865 127.352 122.820 -0.555 0.000 2.409 292 A HA 0.437 4.757 4.320 -0.000 0.000 0.262 292 A C 0.046 177.449 177.584 -0.301 0.000 1.113 292 A CA -0.342 51.462 52.037 -0.388 0.000 0.790 292 A CB 0.034 18.997 19.000 -0.063 0.000 1.046 292 A HN 0.736 nan 8.150 nan 0.000 0.496 293 E N 2.858 122.889 120.200 -0.281 0.000 2.489 293 E HA 0.320 4.670 4.350 -0.000 0.000 0.232 293 E C -1.124 175.241 176.600 -0.392 0.000 0.990 293 E CA -0.007 56.204 56.400 -0.315 0.000 0.768 293 E CB 0.979 30.530 29.700 -0.248 0.000 1.270 293 E HN 0.639 nan 8.360 nan 0.000 0.423 294 I N 1.905 122.146 120.570 -0.548 0.000 2.342 294 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 294 I C 0.877 176.225 176.117 -1.282 0.000 1.010 294 I CA -0.367 60.497 61.300 -0.727 0.000 1.308 294 I CB 1.258 38.892 38.000 -0.610 0.000 1.400 294 I HN 0.393 nan 8.210 nan 0.000 0.488 295 G N 5.958 114.204 108.800 -0.923 0.000 2.820 295 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 295 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 295 G C -1.950 172.591 174.900 -0.598 0.000 1.323 295 G CA -0.942 43.633 45.100 -0.876 0.000 1.055 295 G HN 0.421 nan 8.290 nan 0.000 0.520 296 P HA -0.023 nan 4.420 nan 0.000 0.230 296 P C 0.474 177.819 177.300 0.074 0.000 1.158 296 P CA 0.734 63.965 63.100 0.218 0.000 0.769 296 P CB 0.461 32.324 31.700 0.270 0.000 0.807 297 N N -1.129 117.561 118.700 -0.017 0.000 2.250 297 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 297 N C 0.181 175.667 175.510 -0.039 0.000 1.116 297 N CA 0.327 53.368 53.050 -0.014 0.000 0.881 297 N CB -0.176 38.303 38.487 -0.013 0.000 1.006 297 N HN 0.025 nan 8.380 nan 0.000 0.491 298 T N 1.882 116.376 114.554 -0.100 0.000 2.867 298 T HA -0.104 4.246 4.350 -0.000 0.000 0.290 298 T C 0.042 174.717 174.700 -0.041 0.000 1.025 298 T CA 0.787 62.825 62.100 -0.103 0.000 1.146 298 T CB 0.315 69.071 68.868 -0.187 0.000 1.024 298 T HN 0.151 nan 8.240 nan 0.000 0.519 299 D N 2.144 122.537 120.400 -0.012 0.000 2.175 299 D HA 0.266 4.906 4.640 -0.000 0.000 0.248 299 D C 1.333 177.640 176.300 0.011 0.000 1.047 299 D CA -0.788 53.237 54.000 0.041 0.000 0.883 299 D CB 0.524 41.379 40.800 0.092 0.000 1.180 299 D HN 0.192 nan 8.370 nan 0.000 0.438 300 I N 3.217 123.791 120.570 0.007 0.000 2.053 300 I HA -0.279 3.891 4.170 -0.000 0.000 0.236 300 I C 2.170 178.238 176.117 -0.081 0.000 1.038 300 I CA 1.193 62.454 61.300 -0.065 0.000 1.304 300 I CB -0.740 37.187 38.000 -0.122 0.000 1.023 300 I HN 0.466 nan 8.210 nan 0.000 0.395 301 V N 0.844 120.693 119.914 -0.108 0.000 2.324 301 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 301 V C 2.161 178.222 176.094 -0.056 0.000 1.060 301 V CA 2.183 64.400 62.300 -0.138 0.000 1.042 301 V CB -0.911 30.783 31.823 -0.215 0.000 0.650 301 V HN 0.353 nan 8.190 nan 0.000 0.450 302 D N -0.251 120.143 120.400 -0.010 0.000 2.106 302 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 302 D C 1.916 178.204 176.300 -0.020 0.000 0.997 302 D CA 1.445 55.443 54.000 -0.003 0.000 0.834 302 D CB -0.240 40.564 40.800 0.007 0.000 0.956 302 D HN 0.326 nan 8.370 nan 0.000 0.448 303 L N 0.429 121.631 121.223 -0.035 0.000 2.005 303 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 303 L C 2.085 178.902 176.870 -0.088 0.000 1.072 303 L CA 1.940 56.758 54.840 -0.036 0.000 0.744 303 L CB -0.982 41.043 42.059 -0.057 0.000 0.895 303 L HN 0.037 nan 8.230 nan 0.000 0.433 304 A N -1.300 121.453 122.820 -0.112 0.000 1.873 304 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 304 A C 2.421 179.922 177.584 -0.137 0.000 1.193 304 A CA 2.471 54.423 52.037 -0.142 0.000 0.629 304 A CB -1.212 17.714 19.000 -0.124 0.000 0.826 304 A HN 0.544 nan 8.150 nan 0.000 0.447 305 S N -0.684 114.959 115.700 -0.095 0.000 2.382 305 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 305 S C 1.787 176.345 174.600 -0.070 0.000 1.027 305 S CA 1.461 59.618 58.200 -0.072 0.000 0.991 305 S CB -0.425 62.751 63.200 -0.040 0.000 0.823 305 S HN 0.741 nan 8.310 nan 0.000 0.469 306 D N 1.303 121.669 120.400 -0.057 0.000 2.117 306 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 306 D C 1.749 177.975 176.300 -0.123 0.000 0.987 306 D CA 0.972 54.961 54.000 -0.019 0.000 0.829 306 D CB -0.206 40.640 40.800 0.076 0.000 0.961 306 D HN 0.360 nan 8.370 nan 0.000 0.460 307 I N -0.224 120.135 120.570 -0.351 0.000 2.099 307 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 307 I C 2.447 178.402 176.117 -0.270 0.000 1.066 307 I CA 0.749 61.660 61.300 -0.647 0.000 1.324 307 I CB -0.529 37.063 38.000 -0.679 0.000 1.037 307 I HN -0.028 nan 8.210 nan 0.000 0.401 308 V N 1.301 121.104 119.914 -0.185 0.000 2.380 308 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 308 V C 2.699 178.763 176.094 -0.051 0.000 1.063 308 V CA 2.148 64.391 62.300 -0.095 0.000 1.055 308 V CB -1.177 30.595 31.823 -0.085 0.000 0.657 308 V HN 0.540 nan 8.190 nan 0.000 0.455 309 A N -0.363 122.428 122.820 -0.049 0.000 1.873 309 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 309 A C 2.401 179.989 177.584 0.006 0.000 1.186 309 A CA 2.291 54.318 52.037 -0.016 0.000 0.616 309 A CB -1.065 17.931 19.000 -0.006 0.000 0.823 309 A HN 0.482 nan 8.150 nan 0.000 0.442 310 T N 0.437 115.002 114.554 0.019 0.000 2.737 310 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 310 T C 1.789 176.518 174.700 0.049 0.000 1.040 310 T CA 1.615 63.754 62.100 0.066 0.000 1.142 310 T CB -0.436 68.529 68.868 0.162 0.000 0.861 310 T HN 0.313 nan 8.240 nan 0.000 0.456 311 L N 1.487 122.734 121.223 0.039 0.000 1.970 311 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 311 L C 2.460 179.334 176.870 0.007 0.000 1.071 311 L CA 1.768 56.627 54.840 0.032 0.000 0.751 311 L CB -0.600 41.498 42.059 0.066 0.000 0.889 311 L HN 0.086 nan 8.230 nan 0.000 0.432 312 R N -0.542 119.961 120.500 0.005 0.000 2.117 312 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 312 R C 2.198 178.499 176.300 0.002 0.000 1.143 312 R CA 1.386 57.486 56.100 -0.001 0.000 0.968 312 R CB -0.725 29.572 30.300 -0.005 0.000 0.863 312 R HN 0.576 nan 8.270 nan 0.000 0.444 313 A N 1.308 124.134 122.820 0.009 0.000 1.898 313 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 313 A C 1.559 179.146 177.584 0.005 0.000 1.181 313 A CA 1.643 53.687 52.037 0.011 0.000 0.620 313 A CB -0.271 18.742 19.000 0.022 0.000 0.819 313 A HN 0.160 nan 8.150 nan 0.000 0.442 314 D N 0.136 120.537 120.400 0.003 0.000 2.117 314 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 314 D C 2.010 178.300 176.300 -0.015 0.000 0.982 314 D CA 0.954 54.948 54.000 -0.010 0.000 0.828 314 D CB -0.337 40.449 40.800 -0.024 0.000 0.967 314 D HN 0.438 nan 8.370 nan 0.000 0.464 315 L N 0.802 122.016 121.223 -0.015 0.000 2.017 315 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 315 L C 2.559 179.425 176.870 -0.006 0.000 1.073 315 L CA 1.224 56.056 54.840 -0.013 0.000 0.745 315 L CB -0.498 41.555 42.059 -0.010 0.000 0.894 315 L HN -0.019 nan 8.230 nan 0.000 0.432 316 A N 0.152 122.970 122.820 -0.004 0.000 2.024 316 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 316 A C 1.802 179.385 177.584 -0.001 0.000 1.164 316 A CA 2.059 54.096 52.037 -0.001 0.000 0.643 316 A CB -0.749 18.251 19.000 0.000 0.000 0.806 316 A HN 0.606 nan 8.150 nan 0.000 0.451 317 N N -1.459 117.240 118.700 -0.002 0.000 2.280 317 N HA 0.298 5.038 4.740 -0.000 0.000 0.192 317 N C 0.920 176.428 175.510 -0.004 0.000 1.109 317 N CA 0.335 53.384 53.050 -0.002 0.000 0.855 317 N CB 0.276 38.762 38.487 -0.001 0.000 0.974 317 N HN 0.554 nan 8.380 nan 0.000 0.482 318 G N 0.712 109.508 108.800 -0.006 0.000 2.168 318 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 318 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 318 G C 0.885 175.778 174.900 -0.011 0.000 0.997 318 G CA 0.463 45.559 45.100 -0.007 0.000 0.708 318 G HN 0.188 nan 8.290 nan 0.000 0.520 319 V N 0.480 120.384 119.914 -0.016 0.000 2.261 319 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 319 V C 2.829 178.904 176.094 -0.031 0.000 1.047 319 V CA 2.346 64.631 62.300 -0.024 0.000 1.015 319 V CB -0.484 31.321 31.823 -0.030 0.000 0.642 319 V HN 0.584 nan 8.190 nan 0.000 0.446 320 I N -0.321 120.226 120.570 -0.039 0.000 2.226 320 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 320 I C 2.651 178.754 176.117 -0.022 0.000 1.100 320 I CA 1.542 62.814 61.300 -0.046 0.000 1.374 320 I CB -0.396 37.564 38.000 -0.066 0.000 1.057 320 I HN 0.353 nan 8.210 nan 0.000 0.413 321 Q N 0.412 120.204 119.800 -0.013 0.000 2.050 321 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 321 Q C 2.161 178.162 176.000 0.002 0.000 0.980 321 Q CA 1.333 57.135 55.803 -0.002 0.000 0.840 321 Q CB -0.196 28.542 28.738 -0.001 0.000 0.898 321 Q HN 0.468 nan 8.270 nan 0.000 0.424 322 Q N 0.308 120.107 119.800 -0.002 0.000 2.389 322 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 322 Q C 0.302 176.304 176.000 0.002 0.000 0.944 322 Q CA 0.461 56.264 55.803 0.000 0.000 0.908 322 Q CB 0.284 29.021 28.738 -0.002 0.000 1.002 322 Q HN 0.363 nan 8.270 nan 0.000 0.493 323 S N -0.375 115.324 115.700 -0.002 0.000 2.528 323 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 323 S C 1.115 175.728 174.600 0.022 0.000 1.297 323 S CA -0.162 58.039 58.200 0.001 0.000 1.052 323 S CB 1.476 64.665 63.200 -0.018 0.000 0.917 323 S HN 0.243 nan 8.310 nan 0.000 0.492 324 G N 2.587 111.407 108.800 0.034 0.000 2.708 324 G HA2 0.060 4.020 3.960 -0.000 0.000 0.210 324 G HA3 0.060 4.020 3.960 -0.000 0.000 0.210 324 G C 0.405 175.383 174.900 0.130 0.000 1.141 324 G CA -0.335 44.804 45.100 0.065 0.000 0.788 324 G HN 0.744 nan 8.290 nan 0.000 0.531 325 L N 2.432 123.710 121.223 0.092 0.000 2.513 325 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 325 L C 0.546 177.514 176.870 0.163 0.000 1.187 325 L CA -0.377 54.521 54.840 0.097 0.000 0.895 325 L CB 0.350 42.412 42.059 0.005 0.000 1.147 325 L HN 0.414 nan 8.230 nan 0.000 0.483 326 H N 2.678 121.797 119.070 0.081 0.000 2.771 326 H HA 0.134 4.690 4.556 -0.000 0.000 0.367 326 H C 0.020 175.479 175.328 0.218 0.000 1.172 326 H CA -1.033 55.096 56.048 0.134 0.000 1.186 326 H CB 1.082 30.919 29.762 0.126 0.000 1.790 326 H HN 0.484 nan 8.280 nan 0.000 0.556 327 F N 1.811 121.809 119.950 0.079 0.000 2.699 327 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 327 F C 2.072 177.869 175.800 -0.005 0.000 1.154 327 F CA 0.801 58.824 58.000 0.039 0.000 1.457 327 F CB -0.590 38.483 39.000 0.122 0.000 1.106 327 F HN 0.826 nan 8.300 nan 0.000 0.585 328 G N -0.510 108.327 108.800 0.061 0.000 2.448 328 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 328 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 328 G C 1.691 176.347 174.900 -0.408 0.000 1.127 328 G CA 1.364 46.414 45.100 -0.083 0.000 0.766 328 G HN 0.435 nan 8.290 nan 0.000 0.552 329 T N -0.648 113.551 114.554 -0.592 0.000 2.918 329 T HA 0.017 4.367 4.350 -0.000 0.000 0.271 329 T C 2.438 176.824 174.700 -0.524 0.000 1.104 329 T CA 1.639 63.474 62.100 -0.442 0.000 1.114 329 T CB -0.343 68.353 68.868 -0.287 0.000 0.855 329 T HN 0.397 nan 8.240 nan 0.000 0.518 330 A N 1.242 123.532 122.820 -0.883 0.000 1.948 330 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 330 A C 1.759 178.563 177.584 -1.301 0.000 1.177 330 A CA 1.228 52.211 52.037 -1.757 0.000 0.636 330 A CB -1.156 16.679 19.000 -1.941 0.000 0.815 330 A HN 0.601 nan 8.150 nan 0.000 0.449 331 F N 0.252 119.684 119.950 -0.862 0.000 2.816 331 F HA 0.070 4.596 4.527 -0.000 0.000 0.302 331 F C 1.404 176.740 175.800 -0.774 0.000 1.178 331 F CA 0.827 58.362 58.000 -0.775 0.000 1.421 331 F CB -0.009 38.502 39.000 -0.814 0.000 1.114 331 F HN 0.328 nan 8.300 nan 0.000 0.573 332 E N -0.512 119.413 120.200 -0.457 0.000 2.569 332 E HA 0.265 4.615 4.350 -0.000 0.000 0.205 332 E C 1.567 178.090 176.600 -0.129 0.000 1.006 332 E CA 0.070 56.309 56.400 -0.269 0.000 0.985 332 E CB 0.148 29.750 29.700 -0.165 0.000 1.060 332 E HN 0.334 nan 8.360 nan 0.000 0.460 333 G N 1.661 110.348 108.800 -0.189 0.000 2.627 333 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.312 333 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.312 333 G C 0.179 175.169 174.900 0.150 0.000 1.299 333 G CA 0.422 45.513 45.100 -0.016 0.000 0.989 333 G HN 0.266 nan 8.290 nan 0.000 0.547 334 T N 4.101 118.738 114.554 0.138 0.000 2.795 334 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 334 T C -1.371 173.382 174.700 0.088 0.000 0.980 334 T CA -0.197 61.982 62.100 0.132 0.000 1.012 334 T CB 1.831 70.751 68.868 0.087 0.000 0.936 334 T HN 0.699 nan 8.240 nan 0.000 0.457 335 P HA 0.336 nan 4.420 nan 0.000 0.275 335 P C -2.687 174.636 177.300 0.039 0.000 1.266 335 P CA -1.498 61.651 63.100 0.082 0.000 0.793 335 P CB -0.368 31.400 31.700 0.113 0.000 1.074 336 P HA 0.056 nan 4.420 nan 0.000 0.268 336 P C 0.502 177.666 177.300 -0.227 0.000 1.205 336 P CA 0.648 63.724 63.100 -0.040 0.000 0.771 336 P CB -0.060 31.699 31.700 0.099 0.000 0.858 337 G N 1.695 110.131 108.800 -0.608 0.000 2.333 337 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.296 337 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.296 337 G C -0.488 174.244 174.900 -0.279 0.000 1.059 337 G CA -0.100 44.456 45.100 -0.906 0.000 1.050 337 G HN 0.568 nan 8.290 nan 0.000 0.508 338 L N 0.141 121.258 121.223 -0.176 0.000 2.592 338 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 338 L C -2.069 174.739 176.870 -0.104 0.000 0.926 338 L CA -1.971 52.804 54.840 -0.108 0.000 0.885 338 L CB 2.812 44.832 42.059 -0.065 0.000 1.380 338 L HN 0.083 nan 8.230 nan 0.000 0.415 339 P HA 0.166 nan 4.420 nan 0.000 0.270 339 P C -2.681 174.568 177.300 -0.084 0.000 1.223 339 P CA -1.238 61.804 63.100 -0.097 0.000 0.785 339 P CB -0.377 31.245 31.700 -0.130 0.000 0.923 340 P HA 0.041 nan 4.420 nan 0.000 0.258 340 P C -0.217 177.080 177.300 -0.006 0.000 1.187 340 P CA 0.379 63.486 63.100 0.012 0.000 0.767 340 P CB -0.041 31.685 31.700 0.044 0.000 0.770 341 L N 4.832 126.059 121.223 0.006 0.000 2.439 341 L HA 0.121 4.461 4.340 -0.000 0.000 0.269 341 L C 0.201 177.070 176.870 -0.002 0.000 1.179 341 L CA 0.295 55.088 54.840 -0.078 0.000 0.828 341 L CB 0.713 42.687 42.059 -0.141 0.000 1.106 341 L HN 0.140 nan 8.230 nan 0.000 0.467 342 V N 4.011 123.908 119.914 -0.028 0.000 2.334 342 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 342 V C -0.404 175.799 176.094 0.182 0.000 1.016 342 V CA -0.511 61.893 62.300 0.172 0.000 0.832 342 V CB 0.693 32.611 31.823 0.159 0.000 0.999 342 V HN 0.365 nan 8.190 nan 0.000 0.439 343 F N 3.602 123.779 119.950 0.379 0.000 2.420 343 F HA 0.651 5.178 4.527 -0.000 0.000 0.342 343 F C 0.243 176.334 175.800 0.486 0.000 1.113 343 F CA -0.366 57.871 58.000 0.395 0.000 1.059 343 F CB 1.579 40.690 39.000 0.185 0.000 1.128 343 F HN 0.529 nan 8.300 nan 0.000 0.475 344 C N 2.882 122.603 119.300 0.702 0.000 2.551 344 C HA 0.699 5.158 4.460 -0.000 0.000 0.332 344 C C -0.699 174.555 174.990 0.439 0.000 1.139 344 C CA -0.239 59.114 59.018 0.559 0.000 1.328 344 C CB 0.477 28.511 27.740 0.491 0.000 1.903 344 C HN 0.883 nan 8.230 nan 0.000 0.459 345 T N 4.493 119.285 114.554 0.396 0.000 2.771 345 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 345 T C -0.530 174.274 174.700 0.174 0.000 0.982 345 T CA -0.126 62.135 62.100 0.268 0.000 0.978 345 T CB 0.965 70.064 68.868 0.385 0.000 0.930 345 T HN 0.674 nan 8.240 nan 0.000 0.447 346 D N 2.617 123.075 120.400 0.096 0.000 2.741 346 D HA 0.384 5.023 4.640 -0.000 0.000 0.233 346 D C 0.632 176.959 176.300 0.046 0.000 1.160 346 D CA -0.194 53.841 54.000 0.058 0.000 1.003 346 D CB 0.156 40.971 40.800 0.025 0.000 1.064 346 D HN 0.586 nan 8.370 nan 0.000 0.503 347 A N 1.490 124.357 122.820 0.079 0.000 2.734 347 A HA 0.153 4.472 4.320 -0.000 0.000 0.279 347 A C 0.975 178.584 177.584 0.042 0.000 1.386 347 A CA -0.670 51.408 52.037 0.069 0.000 0.987 347 A CB -0.774 18.299 19.000 0.122 0.000 1.041 347 A HN 0.341 nan 8.150 nan 0.000 0.569 348 T N -1.479 113.085 114.554 0.017 0.000 2.793 348 T HA 0.460 4.810 4.350 -0.000 0.000 0.289 348 T C 0.133 174.825 174.700 -0.013 0.000 0.956 348 T CA 0.579 62.684 62.100 0.009 0.000 1.177 348 T CB 0.571 69.432 68.868 -0.012 0.000 0.897 348 T HN 0.530 nan 8.240 nan 0.000 0.533 349 S N 2.218 117.927 115.700 0.015 0.000 2.654 349 S HA 0.531 5.001 4.470 -0.000 0.000 0.267 349 S C -1.364 173.293 174.600 0.094 0.000 1.151 349 S CA -0.873 57.300 58.200 -0.045 0.000 0.873 349 S CB -0.192 62.880 63.200 -0.214 0.000 1.181 349 S HN 1.042 nan 8.310 nan 0.000 0.489 350 F N -0.089 119.867 119.950 0.010 0.000 2.916 350 F HA -0.080 4.447 4.527 -0.000 0.000 0.333 350 F C -2.328 173.430 175.800 -0.069 0.000 0.931 350 F CA 0.342 58.333 58.000 -0.015 0.000 1.314 350 F CB -1.055 37.958 39.000 0.022 0.000 1.438 350 F HN 0.490 nan 8.300 nan 0.000 0.627 351 P HA 0.583 nan 4.420 nan 0.000 0.293 351 P C 0.125 177.425 177.300 0.001 0.000 1.303 351 P CA 0.131 63.224 63.100 -0.011 0.000 0.972 351 P CB 1.839 33.511 31.700 -0.046 0.000 1.377 352 T N -2.536 112.009 114.554 -0.016 0.000 4.386 352 T HA -0.246 4.104 4.350 -0.000 0.000 0.320 352 T C 0.345 175.051 174.700 0.011 0.000 0.916 352 T CA 1.128 63.228 62.100 -0.000 0.000 2.028 352 T CB -2.223 66.649 68.868 0.006 0.000 1.935 352 T HN 0.591 nan 8.240 nan 0.000 0.894 353 M N 2.372 121.965 119.600 -0.013 0.000 2.156 353 M HA 0.265 4.745 4.480 -0.000 0.000 0.345 353 M C 0.505 176.794 176.300 -0.018 0.000 1.398 353 M CA -0.332 54.941 55.300 -0.047 0.000 1.148 353 M CB 0.411 32.892 32.600 -0.198 0.000 1.663 353 M HN 0.103 nan 8.290 nan 0.000 0.464 354 R N 3.051 123.592 120.500 0.068 0.000 2.583 354 R HA 0.132 4.472 4.340 -0.000 0.000 0.274 354 R C -0.370 176.065 176.300 0.224 0.000 0.998 354 R CA 0.647 56.824 56.100 0.129 0.000 1.081 354 R CB -0.289 30.099 30.300 0.147 0.000 0.940 354 R HN 0.710 nan 8.270 nan 0.000 0.413 355 T N 0.629 115.303 114.554 0.200 0.000 3.237 355 T HA 0.319 4.669 4.350 -0.000 0.000 0.319 355 T C -2.374 172.435 174.700 0.182 0.000 1.037 355 T CA -1.804 60.459 62.100 0.272 0.000 1.048 355 T CB 1.955 70.965 68.868 0.235 0.000 1.081 355 T HN 0.363 nan 8.240 nan 0.000 0.455 356 P HA 0.215 nan 4.420 nan 0.000 0.271 356 P C -2.477 174.872 177.300 0.082 0.000 1.238 356 P CA -0.997 62.150 63.100 0.077 0.000 0.794 356 P CB -0.570 31.128 31.700 -0.004 0.000 0.959 357 P HA 0.042 nan 4.420 nan 0.000 0.267 357 P C 0.829 178.161 177.300 0.054 0.000 1.209 357 P CA 0.935 64.063 63.100 0.047 0.000 0.763 357 P CB 0.072 31.789 31.700 0.029 0.000 0.816 358 G N 2.424 111.259 108.800 0.059 0.000 2.259 358 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 358 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 358 G C -0.345 174.602 174.900 0.078 0.000 1.001 358 G CA -0.325 44.811 45.100 0.060 0.000 0.627 358 G HN 0.544 nan 8.290 nan 0.000 0.501 359 L N 0.774 122.060 121.223 0.105 0.000 2.334 359 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 359 L C -0.482 176.460 176.870 0.120 0.000 1.013 359 L CA -0.743 54.173 54.840 0.127 0.000 0.816 359 L CB 1.935 44.111 42.059 0.195 0.000 1.278 359 L HN 0.258 nan 8.230 nan 0.000 0.431 360 E N 2.894 123.160 120.200 0.109 0.000 2.352 360 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 360 E C -1.362 175.300 176.600 0.104 0.000 0.930 360 E CA -0.533 55.926 56.400 0.099 0.000 0.765 360 E CB 2.673 32.418 29.700 0.074 0.000 1.219 360 E HN 0.402 nan 8.360 nan 0.000 0.434 361 I N 2.981 123.614 120.570 0.103 0.000 2.416 361 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 361 I C 0.939 177.145 176.117 0.148 0.000 1.051 361 I CA 0.014 61.383 61.300 0.115 0.000 1.375 361 I CB 0.776 38.826 38.000 0.083 0.000 1.407 361 I HN 0.553 nan 8.210 nan 0.000 0.516 362 E N 2.990 123.266 120.200 0.127 0.000 2.340 362 E HA 0.123 4.473 4.350 -0.000 0.000 0.198 362 E C -0.380 176.284 176.600 0.107 0.000 0.961 362 E CA 0.492 56.964 56.400 0.120 0.000 0.905 362 E CB 0.487 30.216 29.700 0.049 0.000 0.884 362 E HN 0.602 nan 8.360 nan 0.000 0.491 363 D N -0.836 119.592 120.400 0.048 0.000 2.663 363 D HA 0.354 4.994 4.640 -0.000 0.000 0.233 363 D C -1.488 174.744 176.300 -0.113 0.000 1.240 363 D CA -0.476 53.432 54.000 -0.154 0.000 0.774 363 D CB 1.447 42.175 40.800 -0.121 0.000 1.443 363 D HN -0.164 nan 8.370 nan 0.000 0.441 364 I N 2.533 122.967 120.570 -0.226 0.000 2.503 364 I HA 0.267 4.437 4.170 -0.000 0.000 0.282 364 I C -0.507 175.551 176.117 -0.098 0.000 1.059 364 I CA -0.571 60.661 61.300 -0.113 0.000 1.081 364 I CB 1.372 39.362 38.000 -0.016 0.000 1.210 364 I HN 0.041 nan 8.210 nan 0.000 0.450 365 K N 4.309 124.665 120.400 -0.074 0.000 2.207 365 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 365 K C -0.008 176.571 176.600 -0.035 0.000 0.941 365 K CA -0.659 55.604 56.287 -0.041 0.000 0.825 365 K CB 2.578 35.064 32.500 -0.023 0.000 1.119 365 K HN 0.629 nan 8.250 nan 0.000 0.430 366 G N 1.259 110.051 108.800 -0.013 0.000 2.452 366 G HA2 0.455 4.415 3.960 -0.000 0.000 0.324 366 G HA3 0.455 4.415 3.960 -0.000 0.000 0.324 366 G C -1.389 173.472 174.900 -0.065 0.000 1.214 366 G CA -0.227 44.853 45.100 -0.034 0.000 0.947 366 G HN 0.515 nan 8.290 nan 0.000 0.478 367 Q N 0.576 120.305 119.800 -0.119 0.000 2.482 367 Q HA 0.557 4.897 4.340 -0.000 0.000 0.286 367 Q C -1.600 174.351 176.000 -0.083 0.000 1.007 367 Q CA -0.757 54.968 55.803 -0.130 0.000 0.801 367 Q CB 2.082 30.820 28.738 0.000 0.000 1.455 367 Q HN 0.478 nan 8.270 nan 0.000 0.398 368 F N 0.774 120.851 119.950 0.211 0.000 2.450 368 F HA 0.477 5.004 4.527 -0.000 0.000 0.328 368 F C -0.323 175.602 175.800 0.208 0.000 1.068 368 F CA -0.694 57.475 58.000 0.282 0.000 1.007 368 F CB 1.146 40.309 39.000 0.271 0.000 1.251 368 F HN 0.533 nan 8.300 nan 0.000 0.492 369 Y N 0.812 121.373 120.300 0.435 0.000 2.658 369 Y HA 0.230 4.780 4.550 -0.000 0.000 0.273 369 Y C 0.268 176.326 175.900 0.264 0.000 0.992 369 Y CA -1.454 56.822 58.100 0.292 0.000 1.105 369 Y CB 0.129 38.726 38.460 0.230 0.000 1.188 369 Y HN 0.617 nan 8.280 nan 0.000 0.616 370 C N -0.229 119.288 119.300 0.363 0.000 2.758 370 C HA 0.535 4.995 4.460 -0.000 0.000 0.371 370 C C 1.296 176.447 174.990 0.269 0.000 1.342 370 C CA -0.724 58.463 59.018 0.282 0.000 2.257 370 C CB 0.128 28.014 27.740 0.242 0.000 2.621 370 C HN 0.676 nan 8.230 nan 0.000 0.730 371 S N 1.897 117.743 115.700 0.243 0.000 2.562 371 S HA 0.348 4.818 4.470 -0.000 0.000 0.281 371 S C 0.243 174.962 174.600 0.197 0.000 1.333 371 S CA -0.554 57.761 58.200 0.191 0.000 1.052 371 S CB 0.104 63.387 63.200 0.139 0.000 0.884 371 S HN 0.650 nan 8.310 nan 0.000 0.506 372 I N 2.616 123.280 120.570 0.156 0.000 3.160 372 I HA -0.169 4.001 4.170 -0.000 0.000 0.311 372 I C 1.602 177.790 176.117 0.119 0.000 1.218 372 I CA 2.118 63.494 61.300 0.127 0.000 1.440 372 I CB -0.410 37.615 38.000 0.042 0.000 1.310 372 I HN 1.506 nan 8.210 nan 0.000 0.575 373 S N 1.832 117.587 115.700 0.091 0.000 3.315 373 S HA -0.135 4.335 4.470 -0.000 0.000 0.283 373 S C -0.269 174.457 174.600 0.209 0.000 1.279 373 S CA 0.594 58.855 58.200 0.103 0.000 0.984 373 S CB -2.232 61.004 63.200 0.061 0.000 1.184 373 S HN 0.365 nan 8.310 nan 0.000 0.653 374 V N 4.115 124.205 119.914 0.294 0.000 2.405 374 V HA 0.392 4.512 4.120 -0.000 0.000 0.264 374 V C -1.209 175.010 176.094 0.208 0.000 1.048 374 V CA -0.924 61.575 62.300 0.333 0.000 0.966 374 V CB 0.888 32.919 31.823 0.347 0.000 1.015 374 V HN 0.441 nan 8.190 nan 0.000 0.477 375 P HA 0.076 nan 4.420 nan 0.000 0.235 375 P C -0.492 176.776 177.300 -0.053 0.000 1.765 375 P CA -0.225 62.911 63.100 0.060 0.000 1.034 375 P CB 0.257 31.992 31.700 0.059 0.000 1.984 376 L N 2.165 123.351 121.223 -0.062 0.000 2.315 376 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 376 L C -0.310 176.492 176.870 -0.114 0.000 1.088 376 L CA -0.029 54.682 54.840 -0.216 0.000 0.899 376 L CB 0.112 42.026 42.059 -0.242 0.000 1.277 376 L HN -0.055 nan 8.230 nan 0.000 0.431 377 D N 4.881 125.242 120.400 -0.064 0.000 2.443 377 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 377 D C -1.313 175.060 176.300 0.122 0.000 1.097 377 D CA -0.076 53.971 54.000 0.079 0.000 0.865 377 D CB 1.030 41.924 40.800 0.156 0.000 1.034 377 D HN 0.478 nan 8.370 nan 0.000 0.511 378 L N 4.092 125.387 121.223 0.119 0.000 2.422 378 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 378 L C -1.770 175.173 176.870 0.122 0.000 0.984 378 L CA -0.621 54.315 54.840 0.159 0.000 0.819 378 L CB 1.867 43.959 42.059 0.055 0.000 1.330 378 L HN 0.143 nan 8.230 nan 0.000 0.410 379 Y N 2.104 122.525 120.300 0.201 0.000 2.488 379 Y HA 0.801 5.351 4.550 -0.000 0.000 0.325 379 Y C 0.338 176.370 175.900 0.221 0.000 1.204 379 Y CA 0.123 58.291 58.100 0.113 0.000 1.229 379 Y CB 2.175 40.627 38.460 -0.015 0.000 1.274 379 Y HN 0.678 nan 8.280 nan 0.000 0.493 380 S N 0.665 116.578 115.700 0.355 0.000 2.552 380 S HA 0.762 5.232 4.470 -0.000 0.000 0.272 380 S C -1.334 173.364 174.600 0.164 0.000 1.150 380 S CA -0.607 57.753 58.200 0.267 0.000 0.849 380 S CB 0.402 63.783 63.200 0.301 0.000 1.113 380 S HN 1.128 nan 8.310 nan 0.000 0.458 381 C N 1.403 120.767 119.300 0.107 0.000 3.241 381 C HA 1.085 5.545 4.460 -0.000 0.000 0.312 381 C C -0.339 174.659 174.990 0.014 0.000 1.350 381 C CA 0.013 59.051 59.018 0.034 0.000 1.415 381 C CB 0.570 28.317 27.740 0.013 0.000 1.770 381 C HN 2.100 nan 8.230 nan 0.000 0.466 382 A N 0.340 123.140 122.820 -0.032 0.000 2.590 382 A HA 0.677 4.996 4.320 -0.000 0.000 0.294 382 A C -1.656 175.895 177.584 -0.055 0.000 1.046 382 A CA -0.362 51.662 52.037 -0.022 0.000 0.684 382 A CB 0.681 19.691 19.000 0.016 0.000 1.279 382 A HN 1.798 nan 8.150 nan 0.000 0.415 383 V N 2.235 122.137 119.914 -0.021 0.000 2.294 383 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 383 V C -0.725 175.381 176.094 0.020 0.000 1.027 383 V CA -0.216 62.074 62.300 -0.016 0.000 0.823 383 V CB 0.403 32.218 31.823 -0.013 0.000 1.030 383 V HN 0.771 nan 8.190 nan 0.000 0.457 384 Y N 3.923 124.166 120.300 -0.097 0.000 2.320 384 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 384 Y C 0.908 176.867 175.900 0.099 0.000 1.055 384 Y CA 0.039 58.133 58.100 -0.011 0.000 1.143 384 Y CB 1.354 39.766 38.460 -0.080 0.000 1.193 384 Y HN 0.866 nan 8.280 nan 0.000 0.477 385 A N 4.142 126.802 122.820 -0.266 0.000 2.704 385 A HA -0.121 4.199 4.320 -0.000 0.000 0.299 385 A C 1.398 179.019 177.584 0.061 0.000 1.507 385 A CA 1.469 53.462 52.037 -0.074 0.000 0.776 385 A CB -2.269 16.794 19.000 0.105 0.000 1.027 385 A HN 2.360 nan 8.150 nan 0.000 0.475 386 G N -2.106 106.711 108.800 0.028 0.000 2.198 386 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.260 386 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.260 386 G C -0.213 174.744 174.900 0.094 0.000 1.025 386 G CA 0.880 46.008 45.100 0.047 0.000 0.769 386 G HN 1.643 nan 8.290 nan 0.000 0.507 387 Q N -0.992 118.888 119.800 0.133 0.000 2.304 387 Q HA 0.603 4.943 4.340 -0.000 0.000 0.270 387 Q C -0.334 175.689 176.000 0.040 0.000 1.035 387 Q CA -1.134 54.769 55.803 0.167 0.000 0.781 387 Q CB 2.509 31.490 28.738 0.404 0.000 1.261 387 Q HN 0.321 nan 8.270 nan 0.000 0.444 388 L N 3.404 124.633 121.223 0.010 0.000 2.426 388 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 388 L C -1.182 175.584 176.870 -0.174 0.000 1.169 388 L CA 0.531 55.333 54.840 -0.063 0.000 0.836 388 L CB 0.421 42.462 42.059 -0.030 0.000 1.112 388 L HN 0.591 nan 8.230 nan 0.000 0.465 389 I N 6.384 126.796 120.570 -0.263 0.000 2.439 389 I HA 0.361 4.530 4.170 -0.000 0.000 0.285 389 I C -0.449 175.549 176.117 -0.199 0.000 1.021 389 I CA -0.392 60.659 61.300 -0.415 0.000 1.091 389 I CB 1.476 39.039 38.000 -0.728 0.000 1.242 389 I HN 0.535 nan 8.210 nan 0.000 0.439 390 I N 5.750 126.247 120.570 -0.121 0.000 2.488 390 I HA 0.412 4.582 4.170 -0.000 0.000 0.299 390 I C -0.018 176.098 176.117 -0.002 0.000 0.984 390 I CA -0.329 60.960 61.300 -0.018 0.000 1.250 390 I CB 1.292 39.306 38.000 0.023 0.000 1.389 390 I HN 0.575 nan 8.210 nan 0.000 0.488 391 E N 3.123 123.363 120.200 0.067 0.000 2.366 391 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 391 E C -1.457 175.197 176.600 0.091 0.000 0.923 391 E CA -0.863 55.553 56.400 0.027 0.000 0.761 391 E CB 2.651 32.341 29.700 -0.016 0.000 1.231 391 E HN 0.409 nan 8.360 nan 0.000 0.443 392 H N 1.702 120.668 119.070 -0.174 0.000 2.744 392 H HA 0.343 4.899 4.556 -0.000 0.000 0.339 392 H C -1.298 173.847 175.328 -0.306 0.000 1.004 392 H CA -0.307 55.593 56.048 -0.248 0.000 1.257 392 H CB 0.661 30.258 29.762 -0.276 0.000 1.552 392 H HN 0.497 nan 8.280 nan 0.000 0.522 393 H N 2.069 121.210 119.070 0.119 0.000 2.573 393 H HA 0.546 5.102 4.556 -0.000 0.000 0.351 393 H C 0.404 175.693 175.328 -0.065 0.000 1.163 393 H CA -0.061 55.995 56.048 0.013 0.000 1.205 393 H CB 2.124 31.952 29.762 0.110 0.000 1.605 393 H HN 0.958 nan 8.280 nan 0.000 0.525 394 G N 1.146 109.923 108.800 -0.040 0.000 2.587 394 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 394 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 394 G C -1.121 173.638 174.900 -0.236 0.000 1.236 394 G CA -1.049 43.953 45.100 -0.162 0.000 0.820 394 G HN 0.720 nan 8.290 nan 0.000 0.645 395 H N 0.427 119.480 119.070 -0.029 0.000 3.232 395 H HA 0.402 4.958 4.556 -0.000 0.000 0.254 395 H C 1.033 176.323 175.328 -0.064 0.000 1.213 395 H CA 1.236 57.260 56.048 -0.040 0.000 1.503 395 H CB -0.480 29.277 29.762 -0.007 0.000 1.563 395 H HN 0.746 nan 8.280 nan 0.000 0.490 396 I N -1.084 119.471 120.570 -0.025 0.000 2.865 396 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 396 I C -0.346 175.734 176.117 -0.061 0.000 1.140 396 I CA -1.509 59.753 61.300 -0.064 0.000 1.021 396 I CB 2.084 39.977 38.000 -0.178 0.000 1.233 396 I HN 0.266 nan 8.210 nan 0.000 0.427 397 A N 3.283 126.082 122.820 -0.034 0.000 2.401 397 A HA 0.479 4.798 4.320 -0.000 0.000 0.259 397 A C 0.307 177.873 177.584 -0.031 0.000 1.103 397 A CA -0.010 52.013 52.037 -0.024 0.000 0.789 397 A CB 0.014 19.010 19.000 -0.007 0.000 1.035 397 A HN 0.886 nan 8.150 nan 0.000 0.491 398 E N 0.451 120.635 120.200 -0.027 0.000 2.246 398 E HA -0.162 4.188 4.350 -0.000 0.000 0.211 398 E C -1.997 174.582 176.600 -0.035 0.000 1.278 398 E CA 0.864 57.253 56.400 -0.018 0.000 0.694 398 E CB -2.010 27.690 29.700 0.001 0.000 1.166 398 E HN 0.574 nan 8.360 nan 0.000 0.370 399 P HA -0.166 nan 4.420 nan 0.000 0.216 399 P C 1.413 178.688 177.300 -0.041 0.000 1.157 399 P CA 2.097 65.111 63.100 -0.142 0.000 0.880 399 P CB 0.100 31.715 31.700 -0.142 0.000 0.791 400 G N -1.197 107.602 108.800 -0.002 0.000 3.181 400 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 400 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 400 G C 1.297 176.234 174.900 0.061 0.000 1.182 400 G CA -0.055 45.070 45.100 0.041 0.000 0.791 400 G HN 0.245 nan 8.290 nan 0.000 0.537 401 K N 1.274 121.712 120.400 0.062 0.000 1.967 401 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 401 K C 2.874 179.532 176.600 0.097 0.000 1.044 401 K CA 1.769 58.095 56.287 0.065 0.000 0.942 401 K CB -0.236 32.296 32.500 0.053 0.000 0.726 401 K HN 0.315 nan 8.250 nan 0.000 0.440 402 S N 1.029 116.824 115.700 0.158 0.000 2.382 402 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 402 S C 2.053 176.765 174.600 0.185 0.000 1.027 402 S CA 1.137 59.453 58.200 0.192 0.000 0.991 402 S CB -0.573 62.826 63.200 0.333 0.000 0.823 402 S HN 0.295 nan 8.310 nan 0.000 0.469 403 L N 1.649 123.009 121.223 0.229 0.000 2.127 403 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 403 L C 2.660 179.589 176.870 0.098 0.000 1.089 403 L CA 1.836 56.785 54.840 0.181 0.000 0.757 403 L CB -0.566 41.597 42.059 0.174 0.000 0.899 403 L HN 0.307 nan 8.230 nan 0.000 0.434 404 E N -0.852 119.396 120.200 0.080 0.000 2.076 404 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 404 E C 2.168 178.788 176.600 0.033 0.000 0.979 404 E CA 1.104 57.534 56.400 0.050 0.000 0.807 404 E CB -0.184 29.541 29.700 0.042 0.000 0.761 404 E HN 0.405 nan 8.360 nan 0.000 0.454 405 A N 0.757 123.598 122.820 0.036 0.000 1.908 405 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 405 A C 2.310 179.892 177.584 -0.003 0.000 1.181 405 A CA 1.660 53.707 52.037 0.016 0.000 0.627 405 A CB -0.764 18.248 19.000 0.021 0.000 0.818 405 A HN 0.352 nan 8.150 nan 0.000 0.445 406 I N -1.515 119.053 120.570 -0.003 0.000 2.315 406 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 406 I C 2.744 178.843 176.117 -0.030 0.000 1.117 406 I CA 0.795 62.072 61.300 -0.039 0.000 1.404 406 I CB -0.370 37.597 38.000 -0.055 0.000 1.071 406 I HN 0.252 nan 8.210 nan 0.000 0.419 407 R N 0.746 121.246 120.500 -0.000 0.000 2.088 407 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 407 R C 2.468 178.762 176.300 -0.010 0.000 1.136 407 R CA 2.034 58.137 56.100 0.005 0.000 0.926 407 R CB -0.873 29.444 30.300 0.028 0.000 0.837 407 R HN 0.177 nan 8.270 nan 0.000 0.429 408 S N 0.615 116.310 115.700 -0.009 0.000 2.419 408 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 408 S C 1.786 176.362 174.600 -0.040 0.000 1.016 408 S CA 0.684 58.873 58.200 -0.018 0.000 0.974 408 S CB -0.193 63.001 63.200 -0.010 0.000 0.786 408 S HN 0.229 nan 8.310 nan 0.000 0.492 409 L N 1.290 122.484 121.223 -0.049 0.000 2.141 409 L HA 0.174 4.514 4.340 -0.000 0.000 0.209 409 L C 1.663 178.464 176.870 -0.115 0.000 1.094 409 L CA 1.558 56.352 54.840 -0.076 0.000 0.763 409 L CB -0.461 41.555 42.059 -0.073 0.000 0.908 409 L HN 0.338 nan 8.230 nan 0.000 0.437 410 L N -1.787 119.376 121.223 -0.101 0.000 2.554 410 L HA -0.101 4.239 4.340 -0.000 0.000 0.226 410 L C 1.649 178.446 176.870 -0.122 0.000 1.137 410 L CA 0.086 54.852 54.840 -0.124 0.000 0.863 410 L CB -0.318 41.690 42.059 -0.085 0.000 0.985 410 L HN 0.344 nan 8.230 nan 0.000 0.451 411 C N -2.100 117.143 119.300 -0.094 0.000 3.065 411 C HA 0.099 4.559 4.460 -0.000 0.000 0.285 411 C C 2.486 177.423 174.990 -0.089 0.000 1.257 411 C CA -0.078 58.896 59.018 -0.074 0.000 1.691 411 C CB 0.054 27.772 27.740 -0.035 0.000 2.089 411 C HN 0.403 nan 8.230 nan 0.000 0.630 412 T N 1.225 115.714 114.554 -0.109 0.000 2.925 412 T HA -0.044 4.306 4.350 -0.000 0.000 0.245 412 T C 2.015 176.620 174.700 -0.159 0.000 1.025 412 T CA 1.169 63.209 62.100 -0.099 0.000 1.149 412 T CB -0.229 68.595 68.868 -0.073 0.000 0.866 412 T HN 0.229 nan 8.240 nan 0.000 0.437 413 V N 3.570 123.322 119.914 -0.270 0.000 2.317 413 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 413 V C -0.154 175.520 176.094 -0.700 0.000 1.065 413 V CA 1.923 63.928 62.300 -0.491 0.000 1.049 413 V CB -1.863 29.524 31.823 -0.726 0.000 0.651 413 V HN 0.448 nan 8.190 nan 0.000 0.450 414 P HA -0.127 nan 4.420 nan 0.000 0.217 414 P C 1.903 179.166 177.300 -0.062 0.000 1.150 414 P CA 2.228 65.098 63.100 -0.382 0.000 0.832 414 P CB -0.023 31.563 31.700 -0.190 0.000 0.787 415 S N 0.992 116.656 115.700 -0.060 0.000 2.327 415 S HA -0.085 4.385 4.470 -0.000 0.000 0.213 415 S C 1.045 175.675 174.600 0.050 0.000 1.032 415 S CA 0.136 58.343 58.200 0.012 0.000 0.960 415 S CB -1.299 61.899 63.200 -0.003 0.000 0.900 415 S HN 0.297 nan 8.310 nan 0.000 0.469 416 E N 0.245 120.464 120.200 0.032 0.000 2.042 416 E HA 0.360 4.710 4.350 -0.000 0.000 0.260 416 E C -0.405 176.276 176.600 0.135 0.000 0.975 416 E CA -0.784 55.655 56.400 0.065 0.000 0.799 416 E CB 0.472 30.191 29.700 0.032 0.000 1.131 416 E HN 0.518 nan 8.360 nan 0.000 0.423 417 Y N 2.897 123.214 120.300 0.029 0.000 2.589 417 Y HA 0.373 4.923 4.550 -0.000 0.000 0.271 417 Y C 0.924 176.870 175.900 0.077 0.000 1.107 417 Y CA 0.170 58.308 58.100 0.063 0.000 1.273 417 Y CB 0.355 38.931 38.460 0.192 0.000 1.266 417 Y HN 0.512 nan 8.280 nan 0.000 0.504 418 G N 0.000 108.785 108.800 -0.024 0.000 5.446 418 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 418 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 418 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925