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 1k8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.025 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 T N 0.227 114.765 114.554 -0.027 0.000 2.883 3 T HA 0.730 5.080 4.350 -0.001 0.000 0.296 3 T C 0.912 175.609 174.700 -0.004 0.000 1.117 3 T CA -1.023 61.074 62.100 -0.004 0.000 1.006 3 T CB 1.262 70.122 68.868 -0.014 0.000 1.191 3 T HN 0.321 nan 8.240 nan 0.000 0.508 4 L N -0.110 121.129 121.223 0.027 0.000 2.209 4 L HA 0.364 4.704 4.340 -0.001 0.000 0.207 4 L C 0.436 177.314 176.870 0.014 0.000 1.094 4 L CA 0.565 55.414 54.840 0.015 0.000 0.790 4 L CB -0.202 41.869 42.059 0.021 0.000 0.932 4 L HN 0.421 nan 8.230 nan 0.000 0.447 5 L N -0.927 120.327 121.223 0.051 0.000 2.303 5 L HA 0.347 4.687 4.340 -0.001 0.000 0.266 5 L C -0.190 176.581 176.870 -0.165 0.000 1.011 5 L CA -0.920 53.927 54.840 0.011 0.000 0.818 5 L CB 1.225 43.372 42.059 0.147 0.000 1.326 5 L HN -0.074 nan 8.230 nan 0.000 0.435 6 N N 1.654 120.218 118.700 -0.225 0.000 2.452 6 N HA 0.122 4.861 4.740 -0.001 0.000 0.266 6 N C -2.054 173.082 175.510 -0.622 0.000 1.175 6 N CA -1.361 51.489 53.050 -0.334 0.000 0.945 6 N CB 1.364 39.684 38.487 -0.278 0.000 1.063 6 N HN 0.271 nan 8.380 nan 0.000 0.472 7 P HA 0.088 nan 4.420 nan 0.000 0.241 7 P C -0.771 176.161 177.300 -0.613 0.000 1.191 7 P CA 0.760 63.283 63.100 -0.960 0.000 0.771 7 P CB 0.081 31.347 31.700 -0.724 0.000 0.929 8 Y N -1.383 118.645 120.300 -0.454 0.000 2.487 8 Y HA 0.511 5.060 4.550 -0.001 0.000 0.337 8 Y C -0.017 175.520 175.900 -0.606 0.000 1.076 8 Y CA -0.884 57.020 58.100 -0.327 0.000 1.115 8 Y CB 1.208 39.552 38.460 -0.192 0.000 1.235 8 Y HN -0.305 nan 8.280 nan 0.000 0.468 9 F N 1.861 121.837 119.950 0.043 0.000 2.443 9 F HA 0.513 5.039 4.527 -0.000 0.000 0.369 9 F C 0.797 176.448 175.800 -0.248 0.000 1.090 9 F CA -0.371 57.458 58.000 -0.284 0.000 1.129 9 F CB 0.875 39.856 39.000 -0.032 0.000 1.367 9 F HN 0.769 nan 8.300 nan 0.000 0.465 10 G N 2.728 111.322 108.800 -0.342 0.000 2.556 10 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.283 10 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.283 10 G C 1.187 176.060 174.900 -0.044 0.000 1.177 10 G CA 0.518 45.607 45.100 -0.018 0.000 0.978 10 G HN 0.671 nan 8.290 nan 0.000 0.554 11 E N 0.354 120.427 120.200 -0.213 0.000 2.478 11 E HA 0.238 4.588 4.350 -0.001 0.000 0.194 11 E C 0.406 176.913 176.600 -0.155 0.000 1.045 11 E CA 0.123 56.309 56.400 -0.358 0.000 0.868 11 E CB -0.012 29.361 29.700 -0.544 0.000 0.885 11 E HN 0.428 nan 8.360 nan 0.000 0.505 12 F N 0.782 120.968 119.950 0.394 0.000 2.397 12 F HA 0.576 5.103 4.527 -0.000 0.000 0.331 12 F C 1.283 177.316 175.800 0.389 0.000 1.090 12 F CA 0.294 58.527 58.000 0.390 0.000 1.065 12 F CB 1.889 41.066 39.000 0.296 0.000 1.184 12 F HN 0.132 nan 8.300 nan 0.000 0.499 13 G N 0.618 109.652 108.800 0.390 0.000 2.456 13 G HA2 0.420 4.380 3.960 -0.001 0.000 0.204 13 G HA3 0.420 4.380 3.960 -0.001 0.000 0.204 13 G C -0.064 174.638 174.900 -0.330 0.000 1.193 13 G CA -0.099 45.032 45.100 0.052 0.000 1.220 13 G HN 1.869 nan 8.290 nan 0.000 0.565 14 G N -1.164 107.042 108.800 -0.990 0.000 2.698 14 G HA2 0.309 4.268 3.960 -0.001 0.000 0.225 14 G HA3 0.309 4.268 3.960 -0.001 0.000 0.225 14 G C -0.058 174.633 174.900 -0.349 0.000 1.345 14 G CA 0.537 45.072 45.100 -0.943 0.000 0.871 14 G HN 1.653 nan 8.290 nan 0.000 0.540 15 M N 0.034 119.387 119.600 -0.412 0.000 2.720 15 M HA 0.317 4.797 4.480 -0.001 0.000 0.250 15 M C -1.076 175.067 176.300 -0.261 0.000 1.280 15 M CA -0.114 55.059 55.300 -0.212 0.000 0.579 15 M CB 1.287 33.802 32.600 -0.142 0.000 1.469 15 M HN 0.412 nan 8.290 nan 0.000 0.416 16 Y N 1.712 122.010 120.300 -0.003 0.000 2.735 16 Y HA 0.356 4.906 4.550 -0.000 0.000 0.354 16 Y C 0.469 176.381 175.900 0.020 0.000 1.288 16 Y CA -0.679 57.437 58.100 0.025 0.000 1.836 16 Y CB -0.181 38.310 38.460 0.051 0.000 1.920 16 Y HN 0.335 nan 8.280 nan 0.000 0.438 17 V N -1.368 118.591 119.914 0.075 0.000 3.001 17 V HA 0.755 4.874 4.120 -0.001 0.000 0.314 17 V C -2.605 173.507 176.094 0.030 0.000 1.099 17 V CA -3.315 59.020 62.300 0.058 0.000 0.989 17 V CB 1.690 33.533 31.823 0.034 0.000 1.040 17 V HN 0.082 nan 8.190 nan 0.000 0.434 18 P HA 0.157 nan 4.420 nan 0.000 0.268 18 P C 0.422 177.706 177.300 -0.027 0.000 1.208 18 P CA 0.102 63.208 63.100 0.010 0.000 0.777 18 P CB 0.520 32.227 31.700 0.011 0.000 0.875 19 Q N 2.198 121.982 119.800 -0.025 0.000 2.197 19 Q HA -0.186 4.154 4.340 -0.001 0.000 0.207 19 Q C 1.603 177.558 176.000 -0.076 0.000 0.984 19 Q CA 1.547 57.323 55.803 -0.045 0.000 0.869 19 Q CB -0.872 27.849 28.738 -0.028 0.000 0.906 19 Q HN 0.557 nan 8.270 nan 0.000 0.426 20 I N -0.718 119.810 120.570 -0.070 0.000 2.700 20 I HA -0.205 3.965 4.170 -0.001 0.000 0.261 20 I C 1.153 177.136 176.117 -0.223 0.000 1.219 20 I CA 0.809 62.053 61.300 -0.093 0.000 1.463 20 I CB 0.167 38.143 38.000 -0.041 0.000 1.092 20 I HN 0.272 nan 8.210 nan 0.000 0.452 21 L N -0.370 120.709 121.223 -0.240 0.000 2.529 21 L HA -0.011 4.329 4.340 -0.001 0.000 0.223 21 L C 2.243 178.881 176.870 -0.387 0.000 1.113 21 L CA -0.135 54.463 54.840 -0.404 0.000 0.861 21 L CB -0.118 41.803 42.059 -0.230 0.000 1.012 21 L HN 0.218 nan 8.230 nan 0.000 0.461 22 M N 0.134 119.589 119.600 -0.241 0.000 2.108 22 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 22 M C -0.251 175.917 176.300 -0.220 0.000 1.066 22 M CA 1.982 57.173 55.300 -0.183 0.000 1.107 22 M CB -1.997 30.532 32.600 -0.118 0.000 1.356 22 M HN 0.024 nan 8.290 nan 0.000 0.406 23 P HA -0.066 nan 4.420 nan 0.000 0.217 23 P C 1.326 178.444 177.300 -0.304 0.000 1.150 23 P CA 1.878 64.841 63.100 -0.229 0.000 0.832 23 P CB -0.178 31.416 31.700 -0.176 0.000 0.787 24 A N -0.627 121.801 122.820 -0.652 0.000 1.902 24 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 24 A C 2.181 179.654 177.584 -0.185 0.000 1.181 24 A CA 1.458 53.116 52.037 -0.632 0.000 0.623 24 A CB -1.631 16.473 19.000 -1.494 0.000 0.818 24 A HN 0.120 nan 8.150 nan 0.000 0.443 25 L N -0.815 120.313 121.223 -0.159 0.000 2.109 25 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 25 L C 2.303 179.138 176.870 -0.058 0.000 1.086 25 L CA 1.539 56.371 54.840 -0.014 0.000 0.760 25 L CB -0.633 41.423 42.059 -0.004 0.000 0.910 25 L HN 0.493 nan 8.230 nan 0.000 0.437 26 N N -0.601 118.058 118.700 -0.068 0.000 2.142 26 N HA -0.238 4.502 4.740 -0.001 0.000 0.186 26 N C 1.872 177.365 175.510 -0.028 0.000 1.023 26 N CA 0.805 53.830 53.050 -0.043 0.000 0.852 26 N CB -0.042 38.420 38.487 -0.042 0.000 0.998 26 N HN 0.344 nan 8.380 nan 0.000 0.424 27 Q N 0.928 120.717 119.800 -0.019 0.000 2.061 27 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 27 Q C 2.147 178.162 176.000 0.025 0.000 0.984 27 Q CA 1.265 57.080 55.803 0.019 0.000 0.846 27 Q CB -0.103 28.672 28.738 0.060 0.000 0.902 27 Q HN 0.298 nan 8.270 nan 0.000 0.421 28 L N 1.351 122.597 121.223 0.038 0.000 2.012 28 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 28 L C 2.265 179.095 176.870 -0.067 0.000 1.073 28 L CA 2.297 57.141 54.840 0.007 0.000 0.748 28 L CB -0.727 41.337 42.059 0.008 0.000 0.891 28 L HN 0.362 nan 8.230 nan 0.000 0.431 29 E N -0.747 119.391 120.200 -0.103 0.000 2.085 29 E HA -0.320 4.030 4.350 -0.001 0.000 0.194 29 E C 2.057 178.659 176.600 0.003 0.000 0.994 29 E CA 1.425 57.771 56.400 -0.090 0.000 0.801 29 E CB -0.041 29.606 29.700 -0.090 0.000 0.743 29 E HN 0.617 nan 8.360 nan 0.000 0.453 30 E N 0.470 120.663 120.200 -0.011 0.000 2.077 30 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 30 E C 1.726 178.306 176.600 -0.033 0.000 0.989 30 E CA 1.548 57.938 56.400 -0.016 0.000 0.800 30 E CB -0.323 29.369 29.700 -0.014 0.000 0.746 30 E HN 0.320 nan 8.360 nan 0.000 0.452 31 A N -0.026 122.780 122.820 -0.024 0.000 1.898 31 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 31 A C 2.191 179.717 177.584 -0.097 0.000 1.181 31 A CA 1.400 53.405 52.037 -0.052 0.000 0.620 31 A CB -0.991 17.992 19.000 -0.028 0.000 0.819 31 A HN 0.478 nan 8.150 nan 0.000 0.442 32 F N 0.906 120.727 119.950 -0.214 0.000 2.102 32 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 32 F C 2.216 177.878 175.800 -0.230 0.000 1.105 32 F CA 1.959 59.800 58.000 -0.265 0.000 1.239 32 F CB -0.513 38.311 39.000 -0.293 0.000 0.991 32 F HN 0.020 nan 8.300 nan 0.000 0.474 33 V N -0.446 119.315 119.914 -0.256 0.000 2.332 33 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 33 V C 2.708 178.616 176.094 -0.310 0.000 1.055 33 V CA 2.051 64.157 62.300 -0.323 0.000 1.038 33 V CB -1.177 30.574 31.823 -0.119 0.000 0.651 33 V HN 0.541 nan 8.190 nan 0.000 0.450 34 S N -0.093 115.470 115.700 -0.228 0.000 2.348 34 S HA -0.214 4.256 4.470 -0.001 0.000 0.221 34 S C 2.164 176.604 174.600 -0.267 0.000 1.033 34 S CA 1.771 59.856 58.200 -0.192 0.000 1.010 34 S CB -0.412 62.707 63.200 -0.134 0.000 0.891 34 S HN 0.621 nan 8.310 nan 0.000 0.442 35 A N 1.158 123.725 122.820 -0.421 0.000 1.940 35 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 35 A C 2.197 179.466 177.584 -0.524 0.000 1.176 35 A CA 1.606 53.232 52.037 -0.685 0.000 0.631 35 A CB -0.749 17.404 19.000 -1.412 0.000 0.814 35 A HN 0.582 nan 8.150 nan 0.000 0.446 36 Q N 0.013 119.492 119.800 -0.535 0.000 2.226 36 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 36 Q C 1.555 177.454 176.000 -0.168 0.000 0.975 36 Q CA 1.821 57.407 55.803 -0.362 0.000 0.866 36 Q CB -0.260 28.119 28.738 -0.597 0.000 0.915 36 Q HN 0.961 nan 8.270 nan 0.000 0.440 37 K N -0.063 120.237 120.400 -0.166 0.000 2.372 37 K HA 0.139 4.459 4.320 -0.001 0.000 0.200 37 K C -0.108 176.468 176.600 -0.040 0.000 1.022 37 K CA -0.097 56.140 56.287 -0.084 0.000 1.125 37 K CB 0.519 32.966 32.500 -0.089 0.000 0.855 37 K HN -0.214 nan 8.250 nan 0.000 0.524 38 D N 2.773 123.156 120.400 -0.029 0.000 2.412 38 D HA 0.129 4.769 4.640 -0.001 0.000 0.224 38 D C -1.455 174.905 176.300 0.100 0.000 1.093 38 D CA -2.667 51.352 54.000 0.031 0.000 0.850 38 D CB 1.710 42.531 40.800 0.035 0.000 1.046 38 D HN -0.060 nan 8.370 nan 0.000 0.507 39 P HA -0.157 nan 4.420 nan 0.000 0.219 39 P C 0.683 178.034 177.300 0.085 0.000 1.146 39 P CA 1.052 64.197 63.100 0.074 0.000 0.808 39 P CB 0.594 32.319 31.700 0.042 0.000 0.779 40 E N -1.019 119.233 120.200 0.086 0.000 2.107 40 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 40 E C 1.939 178.595 176.600 0.094 0.000 0.982 40 E CA 0.643 57.086 56.400 0.070 0.000 0.809 40 E CB -0.627 29.108 29.700 0.059 0.000 0.756 40 E HN 0.206 nan 8.360 nan 0.000 0.459 41 F N 2.104 122.058 119.950 0.006 0.000 2.146 41 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 41 F C 2.251 178.082 175.800 0.053 0.000 1.096 41 F CA 1.294 59.298 58.000 0.008 0.000 1.275 41 F CB 0.090 39.084 39.000 -0.010 0.000 1.008 41 F HN -0.119 nan 8.300 nan 0.000 0.480 42 Q N 0.723 120.700 119.800 0.296 0.000 2.096 42 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 42 Q C 2.529 178.579 176.000 0.082 0.000 0.982 42 Q CA 1.673 57.615 55.803 0.232 0.000 0.850 42 Q CB -1.300 27.555 28.738 0.195 0.000 0.901 42 Q HN 0.546 nan 8.270 nan 0.000 0.422 43 A N 0.756 123.601 122.820 0.041 0.000 1.933 43 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 43 A C 2.115 179.676 177.584 -0.039 0.000 1.175 43 A CA 1.748 53.784 52.037 -0.002 0.000 0.628 43 A CB -0.555 18.447 19.000 0.002 0.000 0.814 43 A HN 0.442 nan 8.150 nan 0.000 0.444 44 Q N -1.862 117.891 119.800 -0.077 0.000 2.079 44 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 44 Q C 1.839 177.774 176.000 -0.108 0.000 0.974 44 Q CA 1.693 57.424 55.803 -0.121 0.000 0.840 44 Q CB -0.280 28.345 28.738 -0.189 0.000 0.898 44 Q HN 0.585 nan 8.270 nan 0.000 0.430 45 F N 0.746 120.464 119.950 -0.388 0.000 2.146 45 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 45 F C 2.000 177.686 175.800 -0.189 0.000 1.096 45 F CA 1.254 59.031 58.000 -0.372 0.000 1.275 45 F CB -0.931 37.780 39.000 -0.480 0.000 1.008 45 F HN 0.161 nan 8.300 nan 0.000 0.480 46 A N -0.176 122.558 122.820 -0.143 0.000 1.902 46 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 46 A C 1.977 179.481 177.584 -0.133 0.000 1.181 46 A CA 2.017 53.935 52.037 -0.198 0.000 0.623 46 A CB -1.267 17.670 19.000 -0.106 0.000 0.818 46 A HN 0.475 nan 8.150 nan 0.000 0.443 47 D N -0.222 120.129 120.400 -0.082 0.000 2.097 47 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 47 D C 1.844 178.122 176.300 -0.037 0.000 0.989 47 D CA 1.421 55.389 54.000 -0.054 0.000 0.827 47 D CB -0.199 40.572 40.800 -0.047 0.000 0.966 47 D HN 0.424 nan 8.370 nan 0.000 0.456 48 L N -0.133 121.071 121.223 -0.032 0.000 2.017 48 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 48 L C 2.691 179.596 176.870 0.058 0.000 1.073 48 L CA 0.640 55.495 54.840 0.026 0.000 0.745 48 L CB -0.498 41.573 42.059 0.020 0.000 0.894 48 L HN 0.192 nan 8.230 nan 0.000 0.432 49 L N 0.010 121.196 121.223 -0.062 0.000 2.013 49 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 49 L C 2.751 179.588 176.870 -0.056 0.000 1.073 49 L CA 1.683 56.458 54.840 -0.108 0.000 0.753 49 L CB -0.488 41.376 42.059 -0.326 0.000 0.890 49 L HN 0.303 nan 8.230 nan 0.000 0.432 50 K N -0.019 120.343 120.400 -0.064 0.000 1.991 50 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 50 K C 1.750 178.337 176.600 -0.021 0.000 1.045 50 K CA 1.466 57.727 56.287 -0.044 0.000 0.937 50 K CB 0.040 32.511 32.500 -0.048 0.000 0.720 50 K HN 0.256 nan 8.250 nan 0.000 0.438 51 N N -0.650 118.049 118.700 -0.002 0.000 2.463 51 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 51 N C 1.077 176.611 175.510 0.041 0.000 1.078 51 N CA 0.676 53.731 53.050 0.009 0.000 0.902 51 N CB 0.247 38.739 38.487 0.008 0.000 0.970 51 N HN 0.316 nan 8.380 nan 0.000 0.451 52 Y N 0.578 120.828 120.300 -0.084 0.000 2.576 52 Y HA 0.410 4.959 4.550 -0.000 0.000 0.282 52 Y C 2.103 177.924 175.900 -0.132 0.000 1.139 52 Y CA 0.563 58.589 58.100 -0.122 0.000 1.265 52 Y CB -0.286 38.116 38.460 -0.097 0.000 1.376 52 Y HN -0.062 nan 8.280 nan 0.000 0.511 53 A N -0.291 122.494 122.820 -0.058 0.000 2.072 53 A HA 0.359 4.679 4.320 -0.001 0.000 0.216 53 A C 1.704 179.260 177.584 -0.047 0.000 1.156 53 A CA 1.084 53.085 52.037 -0.060 0.000 0.701 53 A CB -1.043 18.010 19.000 0.089 0.000 0.816 53 A HN 1.080 nan 8.150 nan 0.000 0.458 54 G N -0.880 107.889 108.800 -0.051 0.000 2.131 54 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.201 54 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.201 54 G C 0.077 174.965 174.900 -0.020 0.000 1.000 54 G CA -0.049 45.028 45.100 -0.037 0.000 0.680 54 G HN 0.532 nan 8.290 nan 0.000 0.514 55 R N 0.688 121.173 120.500 -0.026 0.000 2.500 55 R HA 0.472 4.812 4.340 -0.001 0.000 0.275 55 R C -2.050 174.232 176.300 -0.030 0.000 1.051 55 R CA -1.282 54.801 56.100 -0.028 0.000 1.088 55 R CB 0.920 31.189 30.300 -0.053 0.000 1.063 55 R HN 0.222 nan 8.270 nan 0.000 0.511 56 P HA 0.038 nan 4.420 nan 0.000 0.277 56 P C -0.413 176.888 177.300 0.002 0.000 1.240 56 P CA -0.293 62.800 63.100 -0.012 0.000 0.798 56 P CB 0.883 32.577 31.700 -0.010 0.000 0.979 57 T N -1.172 113.390 114.554 0.013 0.000 2.899 57 T HA 0.582 4.931 4.350 -0.001 0.000 0.284 57 T C 0.500 175.218 174.700 0.031 0.000 1.004 57 T CA -0.769 61.346 62.100 0.025 0.000 1.043 57 T CB 0.593 69.483 68.868 0.037 0.000 1.013 57 T HN 0.539 nan 8.240 nan 0.000 0.518 58 A N 1.120 123.962 122.820 0.037 0.000 2.346 58 A HA 0.578 4.897 4.320 -0.001 0.000 0.252 58 A C -0.245 177.380 177.584 0.067 0.000 1.089 58 A CA -0.691 51.374 52.037 0.047 0.000 0.797 58 A CB -0.060 18.967 19.000 0.046 0.000 1.047 58 A HN 0.887 nan 8.150 nan 0.000 0.494 59 L N 1.387 122.662 121.223 0.088 0.000 2.353 59 L HA 0.437 4.777 4.340 -0.001 0.000 0.270 59 L C -0.233 176.771 176.870 0.223 0.000 1.003 59 L CA 0.269 55.190 54.840 0.135 0.000 0.862 59 L CB 1.189 43.291 42.059 0.072 0.000 1.221 59 L HN 0.606 nan 8.230 nan 0.000 0.430 60 T N 4.072 118.740 114.554 0.191 0.000 2.771 60 T HA 0.256 4.605 4.350 -0.001 0.000 0.291 60 T C -0.103 174.633 174.700 0.059 0.000 0.954 60 T CA -0.322 61.855 62.100 0.127 0.000 1.045 60 T CB 0.755 69.655 68.868 0.054 0.000 0.917 60 T HN 0.441 nan 8.240 nan 0.000 0.484 61 K N 2.250 122.587 120.400 -0.104 0.000 2.234 61 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 61 K C -0.889 175.549 176.600 -0.270 0.000 1.039 61 K CA -0.589 55.377 56.287 -0.534 0.000 0.928 61 K CB 0.330 32.425 32.500 -0.676 0.000 1.039 61 K HN 0.606 nan 8.250 nan 0.000 0.470 62 C N 5.439 124.583 119.300 -0.259 0.000 2.146 62 C HA 0.213 4.673 4.460 -0.001 0.000 0.338 62 C C 1.192 176.097 174.990 -0.142 0.000 1.074 62 C CA -0.628 58.304 59.018 -0.144 0.000 1.527 62 C CB -0.278 27.404 27.740 -0.096 0.000 1.915 62 C HN 0.939 nan 8.230 nan 0.000 0.453 63 Q N 1.181 120.909 119.800 -0.119 0.000 2.137 63 Q HA -0.099 4.241 4.340 -0.001 0.000 0.198 63 Q C 1.649 177.603 176.000 -0.077 0.000 0.960 63 Q CA 1.109 56.852 55.803 -0.100 0.000 0.847 63 Q CB 0.120 28.809 28.738 -0.081 0.000 0.915 63 Q HN 0.686 nan 8.270 nan 0.000 0.448 64 N N 1.638 120.304 118.700 -0.056 0.000 2.084 64 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 64 N C 1.872 177.315 175.510 -0.113 0.000 1.030 64 N CA 1.160 54.182 53.050 -0.046 0.000 0.849 64 N CB -0.383 38.118 38.487 0.024 0.000 1.012 64 N HN 0.340 nan 8.380 nan 0.000 0.423 65 I N 0.892 121.395 120.570 -0.112 0.000 2.335 65 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 65 I C 1.310 177.337 176.117 -0.152 0.000 1.129 65 I CA 1.662 62.861 61.300 -0.168 0.000 1.402 65 I CB -0.217 37.725 38.000 -0.096 0.000 1.069 65 I HN 0.151 nan 8.210 nan 0.000 0.424 66 T N -1.035 113.450 114.554 -0.115 0.000 3.105 66 T HA 0.517 4.867 4.350 -0.001 0.000 0.253 66 T C 0.831 175.479 174.700 -0.087 0.000 1.047 66 T CA 0.070 62.112 62.100 -0.097 0.000 0.944 66 T CB -0.323 68.494 68.868 -0.085 0.000 1.016 66 T HN 0.388 nan 8.240 nan 0.000 0.544 67 A N 0.674 123.438 122.820 -0.093 0.000 2.565 67 A HA 0.505 4.825 4.320 -0.001 0.000 0.237 67 A C 1.734 179.278 177.584 -0.066 0.000 1.053 67 A CA 0.418 52.411 52.037 -0.073 0.000 0.755 67 A CB -1.075 17.883 19.000 -0.070 0.000 0.980 67 A HN 1.554 nan 8.150 nan 0.000 0.506 68 G N 1.268 110.038 108.800 -0.050 0.000 2.176 68 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.253 68 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.253 68 G C 0.524 175.399 174.900 -0.041 0.000 0.979 68 G CA 1.197 46.272 45.100 -0.043 0.000 0.641 68 G HN 2.380 nan 8.290 nan 0.000 0.530 69 T N -3.500 111.027 114.554 -0.045 0.000 2.888 69 T HA 0.723 5.073 4.350 -0.001 0.000 0.288 69 T C 0.604 175.283 174.700 -0.036 0.000 1.063 69 T CA -0.605 61.471 62.100 -0.041 0.000 1.010 69 T CB 1.746 70.585 68.868 -0.049 0.000 1.214 69 T HN 0.106 nan 8.240 nan 0.000 0.533 70 R N 0.074 120.555 120.500 -0.031 0.000 2.515 70 R HA 0.244 4.584 4.340 -0.001 0.000 0.294 70 R C -0.133 176.152 176.300 -0.024 0.000 1.021 70 R CA -0.217 55.869 56.100 -0.024 0.000 1.081 70 R CB 0.188 30.477 30.300 -0.019 0.000 1.263 70 R HN 0.565 nan 8.270 nan 0.000 0.557 71 T N 0.881 115.416 114.554 -0.032 0.000 2.806 71 T HA 0.197 4.546 4.350 -0.001 0.000 0.290 71 T C 0.061 174.741 174.700 -0.034 0.000 0.966 71 T CA 0.211 62.293 62.100 -0.030 0.000 1.060 71 T CB 1.869 70.713 68.868 -0.040 0.000 0.927 71 T HN -0.097 nan 8.240 nan 0.000 0.485 72 T N 4.104 118.649 114.554 -0.016 0.000 2.770 72 T HA 0.531 4.881 4.350 -0.001 0.000 0.283 72 T C -0.822 173.869 174.700 -0.015 0.000 0.988 72 T CA -0.528 61.554 62.100 -0.030 0.000 0.957 72 T CB 0.672 69.556 68.868 0.027 0.000 0.930 72 T HN 0.307 nan 8.240 nan 0.000 0.443 73 L N 4.633 125.797 121.223 -0.098 0.000 2.341 73 L HA 0.674 5.014 4.340 -0.001 0.000 0.278 73 L C -1.757 175.019 176.870 -0.157 0.000 1.005 73 L CA -0.609 54.197 54.840 -0.056 0.000 0.818 73 L CB 0.921 42.949 42.059 -0.052 0.000 1.259 73 L HN 0.574 nan 8.230 nan 0.000 0.418 74 Y N 4.631 124.930 120.300 -0.001 0.000 2.446 74 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 74 Y C -0.673 175.235 175.900 0.013 0.000 0.984 74 Y CA -0.640 57.465 58.100 0.008 0.000 1.058 74 Y CB 2.059 40.528 38.460 0.014 0.000 1.220 74 Y HN 0.386 nan 8.280 nan 0.000 0.455 75 L N 3.584 124.912 121.223 0.176 0.000 2.325 75 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 75 L C -0.594 176.347 176.870 0.118 0.000 1.004 75 L CA -1.203 53.704 54.840 0.112 0.000 0.823 75 L CB 1.565 43.661 42.059 0.061 0.000 1.236 75 L HN 0.394 nan 8.230 nan 0.000 0.415 76 K N 3.932 124.393 120.400 0.102 0.000 2.349 76 K HA 0.146 4.465 4.320 -0.001 0.000 0.289 76 K C 0.035 176.678 176.600 0.071 0.000 1.064 76 K CA -0.119 56.222 56.287 0.090 0.000 0.947 76 K CB 0.437 32.990 32.500 0.089 0.000 1.007 76 K HN 0.268 nan 8.250 nan 0.000 0.478 77 R N 4.410 124.950 120.500 0.066 0.000 4.556 77 R HA 0.033 4.372 4.340 -0.001 0.000 0.197 77 R C -0.159 176.174 176.300 0.055 0.000 1.791 77 R CA -0.066 56.067 56.100 0.055 0.000 1.526 77 R CB -0.078 30.251 30.300 0.048 0.000 1.410 77 R HN 0.635 nan 8.270 nan 0.000 0.826 78 E N 0.988 121.226 120.200 0.064 0.000 2.418 78 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 78 E C 1.021 177.668 176.600 0.077 0.000 1.026 78 E CA 0.593 57.042 56.400 0.082 0.000 0.862 78 E CB 0.192 29.961 29.700 0.114 0.000 0.799 78 E HN 0.520 nan 8.360 nan 0.000 0.518 79 D N 0.124 120.562 120.400 0.063 0.000 2.310 79 D HA -0.149 4.491 4.640 -0.001 0.000 0.212 79 D C 1.611 177.934 176.300 0.039 0.000 0.965 79 D CA 0.404 54.436 54.000 0.054 0.000 0.879 79 D CB -0.185 40.642 40.800 0.045 0.000 0.921 79 D HN 0.253 nan 8.370 nan 0.000 0.510 80 L N -0.164 121.081 121.223 0.037 0.000 2.592 80 L HA 0.177 4.517 4.340 -0.001 0.000 0.227 80 L C 0.797 177.684 176.870 0.028 0.000 1.127 80 L CA -0.483 54.374 54.840 0.028 0.000 0.884 80 L CB 0.027 42.101 42.059 0.025 0.000 1.065 80 L HN 0.008 nan 8.230 nan 0.000 0.457 81 L N 0.049 121.293 121.223 0.035 0.000 2.439 81 L HA 0.086 4.425 4.340 -0.001 0.000 0.269 81 L C 0.550 177.438 176.870 0.029 0.000 1.179 81 L CA -0.022 54.840 54.840 0.037 0.000 0.828 81 L CB 0.289 42.378 42.059 0.050 0.000 1.106 81 L HN 0.051 nan 8.230 nan 0.000 0.467 82 H N 3.242 122.264 119.070 -0.080 0.000 3.070 82 H HA 0.370 4.926 4.556 -0.001 0.000 0.313 82 H C 1.016 176.297 175.328 -0.078 0.000 0.997 82 H CA 0.818 56.787 56.048 -0.132 0.000 1.438 82 H CB 0.274 29.861 29.762 -0.291 0.000 1.455 82 H HN 0.763 nan 8.280 nan 0.000 0.575 83 G N 2.526 111.018 108.800 -0.513 0.000 2.232 83 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.226 83 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.226 83 G C 1.230 176.035 174.900 -0.158 0.000 0.996 83 G CA 0.562 45.425 45.100 -0.394 0.000 0.626 83 G HN 1.816 nan 8.290 nan 0.000 0.509 84 G N -0.923 107.824 108.800 -0.087 0.000 2.176 84 G HA2 0.343 4.303 3.960 -0.001 0.000 0.253 84 G HA3 0.343 4.303 3.960 -0.001 0.000 0.253 84 G C 0.629 175.541 174.900 0.020 0.000 0.979 84 G CA 1.213 46.302 45.100 -0.018 0.000 0.641 84 G HN 2.535 nan 8.290 nan 0.000 0.530 85 A N -1.088 121.741 122.820 0.015 0.000 2.602 85 A HA 0.731 5.051 4.320 -0.001 0.000 0.290 85 A C 0.816 178.436 177.584 0.061 0.000 1.114 85 A CA 0.555 52.640 52.037 0.079 0.000 0.683 85 A CB 0.150 19.188 19.000 0.063 0.000 1.281 85 A HN 1.108 nan 8.150 nan 0.000 0.416 86 H N 0.627 119.717 119.070 0.034 0.000 2.521 86 H HA -0.044 4.512 4.556 -0.001 0.000 0.286 86 H C 0.801 176.169 175.328 0.067 0.000 1.034 86 H CA 1.415 57.492 56.048 0.048 0.000 1.278 86 H CB -0.152 29.636 29.762 0.043 0.000 1.386 86 H HN 0.585 nan 8.280 nan 0.000 0.567 87 K N 0.760 120.757 120.400 -0.671 0.000 2.127 87 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 87 K C 2.037 178.580 176.600 -0.095 0.000 1.047 87 K CA 1.644 57.690 56.287 -0.402 0.000 0.927 87 K CB -0.716 31.641 32.500 -0.239 0.000 0.716 87 K HN 0.399 nan 8.250 nan 0.000 0.450 88 T N 2.090 116.616 114.554 -0.048 0.000 2.759 88 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 88 T C 1.609 176.379 174.700 0.117 0.000 1.042 88 T CA 1.248 63.374 62.100 0.043 0.000 1.140 88 T CB -0.209 68.686 68.868 0.046 0.000 0.864 88 T HN 0.241 nan 8.240 nan 0.000 0.455 89 N N 1.883 120.656 118.700 0.122 0.000 2.021 89 N HA -0.187 4.552 4.740 -0.001 0.000 0.198 89 N C 2.094 177.793 175.510 0.315 0.000 1.041 89 N CA 2.013 55.178 53.050 0.192 0.000 0.862 89 N CB -0.577 38.020 38.487 0.183 0.000 1.048 89 N HN 0.669 nan 8.380 nan 0.000 0.427 90 Q N 0.966 120.933 119.800 0.278 0.000 2.230 90 Q HA -0.009 4.331 4.340 -0.001 0.000 0.202 90 Q C 1.931 178.070 176.000 0.232 0.000 0.963 90 Q CA 1.225 57.229 55.803 0.336 0.000 0.866 90 Q CB -0.522 28.404 28.738 0.314 0.000 0.931 90 Q HN 0.320 nan 8.270 nan 0.000 0.452 91 V N -1.306 118.706 119.914 0.164 0.000 2.515 91 V HA -0.142 3.977 4.120 -0.001 0.000 0.250 91 V C 2.153 178.287 176.094 0.067 0.000 1.058 91 V CA 1.331 63.702 62.300 0.119 0.000 1.064 91 V CB -0.798 31.061 31.823 0.059 0.000 0.675 91 V HN 0.372 nan 8.190 nan 0.000 0.461 92 L N 1.254 122.532 121.223 0.090 0.000 2.046 92 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 92 L C 2.875 179.616 176.870 -0.215 0.000 1.077 92 L CA 1.782 56.650 54.840 0.046 0.000 0.747 92 L CB -1.222 40.968 42.059 0.219 0.000 0.896 92 L HN 0.495 nan 8.230 nan 0.000 0.432 93 G N -1.092 107.403 108.800 -0.509 0.000 2.421 93 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 93 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 93 G C 1.495 176.100 174.900 -0.492 0.000 1.171 93 G CA 0.231 44.421 45.100 -1.516 0.000 0.775 93 G HN 0.354 nan 8.290 nan 0.000 0.543 94 Q N 0.068 119.878 119.800 0.016 0.000 2.167 94 Q HA 0.014 4.354 4.340 -0.001 0.000 0.202 94 Q C 2.980 178.995 176.000 0.025 0.000 0.970 94 Q CA 0.985 56.894 55.803 0.176 0.000 0.855 94 Q CB -0.179 28.732 28.738 0.288 0.000 0.911 94 Q HN 0.497 nan 8.270 nan 0.000 0.438 95 A N 0.850 123.667 122.820 -0.005 0.000 1.898 95 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 95 A C 2.033 179.589 177.584 -0.046 0.000 1.181 95 A CA 0.870 52.900 52.037 -0.012 0.000 0.620 95 A CB -0.535 18.447 19.000 -0.030 0.000 0.819 95 A HN 0.269 nan 8.150 nan 0.000 0.442 96 L N -0.722 120.438 121.223 -0.106 0.000 2.141 96 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 96 L C 2.535 179.492 176.870 0.144 0.000 1.094 96 L CA 0.766 55.554 54.840 -0.085 0.000 0.763 96 L CB -0.422 41.394 42.059 -0.405 0.000 0.908 96 L HN 0.384 nan 8.230 nan 0.000 0.437 97 L N -0.540 120.781 121.223 0.163 0.000 2.056 97 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 97 L C 2.858 179.699 176.870 -0.048 0.000 1.078 97 L CA 1.103 56.005 54.840 0.104 0.000 0.749 97 L CB -0.512 41.571 42.059 0.041 0.000 0.901 97 L HN 0.249 nan 8.230 nan 0.000 0.433 98 A N 0.224 122.962 122.820 -0.138 0.000 1.883 98 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 98 A C 2.271 179.866 177.584 0.017 0.000 1.186 98 A CA 1.836 53.822 52.037 -0.085 0.000 0.624 98 A CB -0.361 18.644 19.000 0.008 0.000 0.822 98 A HN 0.330 nan 8.150 nan 0.000 0.444 99 K N -0.914 119.499 120.400 0.022 0.000 2.057 99 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 99 K C 2.350 178.976 176.600 0.045 0.000 1.049 99 K CA 1.359 57.664 56.287 0.031 0.000 0.931 99 K CB -0.203 32.304 32.500 0.012 0.000 0.714 99 K HN 0.458 nan 8.250 nan 0.000 0.440 100 R N 1.030 121.571 120.500 0.068 0.000 2.127 100 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 100 R C 1.740 178.065 176.300 0.042 0.000 1.134 100 R CA 1.371 57.515 56.100 0.073 0.000 0.975 100 R CB -0.026 30.336 30.300 0.103 0.000 0.865 100 R HN 0.185 nan 8.270 nan 0.000 0.447 101 M N -0.453 119.170 119.600 0.039 0.000 2.563 101 M HA 0.142 4.622 4.480 -0.001 0.000 0.231 101 M C 0.812 177.146 176.300 0.056 0.000 1.136 101 M CA 0.729 56.058 55.300 0.049 0.000 1.026 101 M CB 0.818 33.460 32.600 0.069 0.000 1.597 101 M HN 0.450 nan 8.290 nan 0.000 0.495 102 G N 1.496 110.325 108.800 0.048 0.000 2.179 102 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 102 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 102 G C -0.078 174.856 174.900 0.057 0.000 1.010 102 G CA 0.066 45.193 45.100 0.044 0.000 0.736 102 G HN 0.335 nan 8.290 nan 0.000 0.513 103 K N 0.291 120.737 120.400 0.077 0.000 2.144 103 K HA 0.592 4.912 4.320 -0.001 0.000 0.270 103 K C 1.270 177.920 176.600 0.082 0.000 1.005 103 K CA 0.187 56.537 56.287 0.106 0.000 0.932 103 K CB 1.513 34.116 32.500 0.171 0.000 1.021 103 K HN 0.491 nan 8.250 nan 0.000 0.462 104 S N -0.343 115.405 115.700 0.081 0.000 2.666 104 S HA 0.165 4.634 4.470 -0.001 0.000 0.239 104 S C -0.052 174.587 174.600 0.064 0.000 1.031 104 S CA -0.461 57.773 58.200 0.058 0.000 1.015 104 S CB 0.389 63.613 63.200 0.040 0.000 0.981 104 S HN 0.578 nan 8.310 nan 0.000 0.547 105 E N 0.978 121.235 120.200 0.096 0.000 2.288 105 E HA 0.580 4.930 4.350 -0.001 0.000 0.268 105 E C -1.408 175.270 176.600 0.130 0.000 0.885 105 E CA -0.949 55.507 56.400 0.094 0.000 0.767 105 E CB 1.741 31.497 29.700 0.094 0.000 1.220 105 E HN 0.098 nan 8.360 nan 0.000 0.427 106 I N 2.593 123.220 120.570 0.096 0.000 2.509 106 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 106 I C -0.426 175.734 176.117 0.072 0.000 1.020 106 I CA -0.681 60.679 61.300 0.099 0.000 1.088 106 I CB 1.532 39.576 38.000 0.073 0.000 1.267 106 I HN 0.509 nan 8.210 nan 0.000 0.430 107 I N 4.800 125.422 120.570 0.087 0.000 2.433 107 I HA 0.727 4.896 4.170 -0.001 0.000 0.292 107 I C -0.005 176.228 176.117 0.194 0.000 1.001 107 I CA -0.385 60.992 61.300 0.129 0.000 1.119 107 I CB 2.010 40.114 38.000 0.174 0.000 1.289 107 I HN 0.663 nan 8.210 nan 0.000 0.438 108 A N 5.365 128.295 122.820 0.184 0.000 2.539 108 A HA 0.777 5.097 4.320 -0.001 0.000 0.296 108 A C -1.149 176.607 177.584 0.287 0.000 1.073 108 A CA -0.592 51.587 52.037 0.237 0.000 0.700 108 A CB 1.869 20.907 19.000 0.063 0.000 1.296 108 A HN 0.645 nan 8.150 nan 0.000 0.405 109 E N 0.665 121.078 120.200 0.355 0.000 2.221 109 E HA 0.779 5.129 4.350 -0.001 0.000 0.268 109 E C -1.192 175.556 176.600 0.247 0.000 0.933 109 E CA -0.561 56.002 56.400 0.273 0.000 0.809 109 E CB 2.030 31.875 29.700 0.243 0.000 1.190 109 E HN 0.564 nan 8.360 nan 0.000 0.406 110 T N 0.743 115.389 114.554 0.153 0.000 2.942 110 T HA 0.562 4.912 4.350 -0.001 0.000 0.327 110 T C -0.034 174.707 174.700 0.068 0.000 1.360 110 T CA 0.065 62.237 62.100 0.120 0.000 1.055 110 T CB 1.244 70.174 68.868 0.103 0.000 1.261 110 T HN 0.527 nan 8.240 nan 0.000 0.485 111 G N 1.260 110.091 108.800 0.052 0.000 2.764 111 G HA2 0.429 4.389 3.960 -0.001 0.000 0.218 111 G HA3 0.429 4.389 3.960 -0.001 0.000 0.218 111 G C 1.563 176.479 174.900 0.027 0.000 1.304 111 G CA 0.659 45.781 45.100 0.035 0.000 0.847 111 G HN 0.922 nan 8.290 nan 0.000 0.610 112 A N -0.493 122.343 122.820 0.025 0.000 2.119 112 A HA 0.427 4.747 4.320 -0.001 0.000 0.216 112 A C 2.059 179.654 177.584 0.017 0.000 1.152 112 A CA 1.669 53.717 52.037 0.018 0.000 0.708 112 A CB -0.494 18.517 19.000 0.018 0.000 0.805 112 A HN 1.813 nan 8.150 nan 0.000 0.460 113 G N -1.420 107.395 108.800 0.024 0.000 2.232 113 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.226 113 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.226 113 G C 1.040 175.943 174.900 0.004 0.000 0.996 113 G CA 0.980 46.088 45.100 0.013 0.000 0.626 113 G HN 0.534 nan 8.290 nan 0.000 0.509 114 Q N 0.448 120.257 119.800 0.016 0.000 2.096 114 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 114 Q C 2.031 178.028 176.000 -0.005 0.000 0.982 114 Q CA 2.491 58.295 55.803 0.002 0.000 0.850 114 Q CB -0.570 28.176 28.738 0.014 0.000 0.901 114 Q HN 0.780 nan 8.270 nan 0.000 0.422 115 H N -1.313 117.723 119.070 -0.056 0.000 2.389 115 H HA -0.039 4.516 4.556 -0.001 0.000 0.299 115 H C 1.653 176.951 175.328 -0.050 0.000 1.081 115 H CA 1.279 57.286 56.048 -0.068 0.000 1.345 115 H CB -0.051 29.666 29.762 -0.074 0.000 1.393 115 H HN 0.451 nan 8.280 nan 0.000 0.520 116 G N 0.512 109.237 108.800 -0.125 0.000 2.446 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 116 G C 1.872 176.671 174.900 -0.168 0.000 1.168 116 G CA 1.101 46.111 45.100 -0.151 0.000 0.771 116 G HN 0.343 nan 8.290 nan 0.000 0.551 117 V N 1.441 121.282 119.914 -0.120 0.000 2.407 117 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 117 V C 3.279 179.298 176.094 -0.125 0.000 1.055 117 V CA 1.959 64.196 62.300 -0.105 0.000 1.049 117 V CB -0.740 31.036 31.823 -0.079 0.000 0.662 117 V HN 0.486 nan 8.190 nan 0.000 0.455 118 A N -0.480 122.244 122.820 -0.161 0.000 1.898 118 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 118 A C 2.483 179.974 177.584 -0.155 0.000 1.181 118 A CA 2.017 53.970 52.037 -0.141 0.000 0.620 118 A CB -0.583 18.341 19.000 -0.128 0.000 0.819 118 A HN 0.496 nan 8.150 nan 0.000 0.442 119 S N -0.017 115.506 115.700 -0.295 0.000 2.368 119 S HA -0.017 4.453 4.470 -0.001 0.000 0.224 119 S C 2.305 176.832 174.600 -0.121 0.000 1.029 119 S CA 1.125 59.181 58.200 -0.240 0.000 0.988 119 S CB -0.427 62.563 63.200 -0.349 0.000 0.838 119 S HN 0.777 nan 8.310 nan 0.000 0.462 120 A N 1.902 124.651 122.820 -0.118 0.000 1.902 120 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 120 A C 2.184 179.748 177.584 -0.035 0.000 1.181 120 A CA 1.626 53.618 52.037 -0.074 0.000 0.623 120 A CB -0.742 18.209 19.000 -0.081 0.000 0.818 120 A HN 0.539 nan 8.150 nan 0.000 0.443 121 L N -2.131 119.085 121.223 -0.013 0.000 2.156 121 L HA 0.214 4.554 4.340 -0.001 0.000 0.208 121 L C 2.364 179.284 176.870 0.084 0.000 1.095 121 L CA 1.957 56.839 54.840 0.070 0.000 0.770 121 L CB -1.097 41.035 42.059 0.121 0.000 0.914 121 L HN 0.157 nan 8.230 nan 0.000 0.439 122 A N -0.057 122.789 122.820 0.044 0.000 1.929 122 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 122 A C 2.412 179.977 177.584 -0.033 0.000 1.176 122 A CA 1.686 53.729 52.037 0.009 0.000 0.628 122 A CB -0.881 18.128 19.000 0.014 0.000 0.816 122 A HN 0.521 nan 8.150 nan 0.000 0.444 123 S N 0.045 115.731 115.700 -0.024 0.000 2.383 123 S HA -0.007 4.462 4.470 -0.001 0.000 0.227 123 S C 2.291 176.872 174.600 -0.032 0.000 1.026 123 S CA 1.083 59.268 58.200 -0.025 0.000 0.981 123 S CB -0.409 62.778 63.200 -0.022 0.000 0.818 123 S HN 0.772 nan 8.310 nan 0.000 0.472 124 A N 1.517 124.321 122.820 -0.026 0.000 1.877 124 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 124 A C 2.133 179.688 177.584 -0.048 0.000 1.186 124 A CA 1.404 53.426 52.037 -0.025 0.000 0.620 124 A CB -0.796 18.202 19.000 -0.003 0.000 0.822 124 A HN 0.415 nan 8.150 nan 0.000 0.443 125 L N -0.410 120.766 121.223 -0.079 0.000 2.046 125 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 125 L C 1.646 178.421 176.870 -0.158 0.000 1.077 125 L CA 1.755 56.489 54.840 -0.176 0.000 0.747 125 L CB -0.297 41.517 42.059 -0.409 0.000 0.896 125 L HN 0.373 nan 8.230 nan 0.000 0.432 126 L N -0.215 120.933 121.223 -0.126 0.000 2.728 126 L HA 0.334 4.674 4.340 -0.001 0.000 0.235 126 L C 1.120 177.955 176.870 -0.059 0.000 1.197 126 L CA 0.237 55.017 54.840 -0.099 0.000 0.992 126 L CB -0.814 41.187 42.059 -0.096 0.000 1.263 126 L HN 0.456 nan 8.230 nan 0.000 0.484 127 G N 1.257 110.027 108.800 -0.050 0.000 2.323 127 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.292 127 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.292 127 G C -0.157 174.733 174.900 -0.016 0.000 1.040 127 G CA 0.102 45.184 45.100 -0.031 0.000 0.942 127 G HN 0.308 nan 8.290 nan 0.000 0.506 128 L N -0.904 120.311 121.223 -0.014 0.000 2.329 128 L HA 0.533 4.873 4.340 -0.001 0.000 0.279 128 L C 0.632 177.503 176.870 0.002 0.000 1.014 128 L CA -1.085 53.757 54.840 0.004 0.000 0.814 128 L CB 1.891 43.959 42.059 0.014 0.000 1.257 128 L HN 0.115 nan 8.230 nan 0.000 0.424 129 K N 1.960 122.367 120.400 0.011 0.000 2.349 129 K HA 0.264 4.583 4.320 -0.001 0.000 0.288 129 K C -0.989 175.614 176.600 0.005 0.000 1.058 129 K CA -0.275 56.014 56.287 0.004 0.000 0.953 129 K CB 0.790 33.296 32.500 0.011 0.000 0.997 129 K HN 0.611 nan 8.250 nan 0.000 0.477 130 C N 6.108 125.398 119.300 -0.016 0.000 2.322 130 C HA 0.581 5.041 4.460 -0.001 0.000 0.324 130 C C -0.885 174.070 174.990 -0.058 0.000 1.284 130 C CA -0.751 58.250 59.018 -0.028 0.000 1.606 130 C CB -0.043 27.674 27.740 -0.039 0.000 2.251 130 C HN 1.011 nan 8.230 nan 0.000 0.502 131 R N 5.496 125.951 120.500 -0.075 0.000 2.480 131 R HA 0.828 5.168 4.340 -0.001 0.000 0.306 131 R C -1.601 174.566 176.300 -0.222 0.000 0.958 131 R CA -0.671 55.332 56.100 -0.162 0.000 0.861 131 R CB 0.981 31.172 30.300 -0.183 0.000 1.171 131 R HN 0.645 nan 8.270 nan 0.000 0.445 132 I N 2.977 123.389 120.570 -0.262 0.000 2.433 132 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 132 I C -0.899 175.037 176.117 -0.302 0.000 1.001 132 I CA -1.229 59.947 61.300 -0.207 0.000 1.119 132 I CB 1.562 39.501 38.000 -0.102 0.000 1.289 132 I HN 0.527 nan 8.210 nan 0.000 0.438 133 Y N 6.192 126.504 120.300 0.019 0.000 2.320 133 Y HA 0.625 5.175 4.550 -0.001 0.000 0.334 133 Y C 0.073 175.973 175.900 0.000 0.000 1.055 133 Y CA -0.538 57.562 58.100 0.000 0.000 1.143 133 Y CB 1.610 40.069 38.460 -0.002 0.000 1.193 133 Y HN 0.433 nan 8.280 nan 0.000 0.477 134 M N 2.292 121.965 119.600 0.121 0.000 2.271 134 M HA 0.561 5.041 4.480 -0.001 0.000 0.285 134 M C -0.293 176.018 176.300 0.019 0.000 1.059 134 M CA -0.645 54.690 55.300 0.058 0.000 0.940 134 M CB 1.497 34.112 32.600 0.026 0.000 1.636 134 M HN 0.796 nan 8.290 nan 0.000 0.460 135 G N 2.540 111.347 108.800 0.012 0.000 2.272 135 G HA2 0.326 4.286 3.960 -0.001 0.000 0.247 135 G HA3 0.326 4.286 3.960 -0.001 0.000 0.247 135 G C 0.857 175.742 174.900 -0.025 0.000 1.272 135 G CA 0.341 45.432 45.100 -0.016 0.000 0.921 135 G HN 1.111 nan 8.290 nan 0.000 0.495 136 A N 3.062 125.842 122.820 -0.068 0.000 1.971 136 A HA -0.177 4.143 4.320 -0.001 0.000 0.222 136 A C 2.371 179.979 177.584 0.040 0.000 1.182 136 A CA 2.009 54.038 52.037 -0.014 0.000 0.649 136 A CB -0.283 18.775 19.000 0.096 0.000 0.818 136 A HN 0.699 nan 8.150 nan 0.000 0.458 137 K N -0.828 119.594 120.400 0.038 0.000 2.097 137 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 137 K C 1.310 177.925 176.600 0.026 0.000 1.049 137 K CA 1.383 57.692 56.287 0.036 0.000 0.933 137 K CB -0.218 32.301 32.500 0.033 0.000 0.717 137 K HN 0.506 nan 8.250 nan 0.000 0.442 138 D N 0.397 120.808 120.400 0.019 0.000 2.194 138 D HA -0.078 4.562 4.640 -0.001 0.000 0.204 138 D C 1.999 178.307 176.300 0.013 0.000 0.964 138 D CA 0.659 54.669 54.000 0.016 0.000 0.846 138 D CB 0.041 40.851 40.800 0.016 0.000 0.962 138 D HN -0.083 nan 8.370 nan 0.000 0.490 139 V N 1.412 121.334 119.914 0.014 0.000 2.295 139 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 139 V C 2.525 178.628 176.094 0.016 0.000 1.049 139 V CA 1.821 64.130 62.300 0.015 0.000 1.024 139 V CB -0.406 31.426 31.823 0.015 0.000 0.648 139 V HN 0.109 nan 8.190 nan 0.000 0.447 140 E N 1.543 121.756 120.200 0.022 0.000 2.085 140 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 140 E C 2.109 178.711 176.600 0.003 0.000 0.994 140 E CA 1.639 58.049 56.400 0.017 0.000 0.801 140 E CB -0.248 29.468 29.700 0.026 0.000 0.743 140 E HN 0.736 nan 8.360 nan 0.000 0.453 141 R N -0.606 119.897 120.500 0.004 0.000 2.388 141 R HA 0.190 4.529 4.340 -0.001 0.000 0.247 141 R C 0.195 176.483 176.300 -0.020 0.000 0.931 141 R CA 0.039 56.135 56.100 -0.007 0.000 1.082 141 R CB 0.340 30.644 30.300 0.006 0.000 1.135 141 R HN 0.015 nan 8.270 nan 0.000 0.525 142 Q N 0.397 120.187 119.800 -0.017 0.000 2.227 142 Q HA 0.252 4.592 4.340 -0.001 0.000 0.332 142 Q C 0.179 176.169 176.000 -0.016 0.000 0.878 142 Q CA -0.121 55.670 55.803 -0.021 0.000 1.120 142 Q CB 1.582 30.316 28.738 -0.005 0.000 1.315 142 Q HN 0.155 nan 8.270 nan 0.000 0.414 143 S N 1.501 117.184 115.700 -0.028 0.000 2.380 143 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 143 S C -0.786 173.820 174.600 0.010 0.000 1.043 143 S CA 1.572 59.762 58.200 -0.016 0.000 1.038 143 S CB -0.796 62.373 63.200 -0.052 0.000 0.872 143 S HN 0.345 nan 8.310 nan 0.000 0.456 144 P HA -0.056 nan 4.420 nan 0.000 0.213 144 P C 1.162 178.498 177.300 0.060 0.000 1.170 144 P CA 1.009 64.116 63.100 0.012 0.000 0.898 144 P CB -0.117 31.555 31.700 -0.048 0.000 0.787 145 N N -0.859 117.854 118.700 0.022 0.000 2.223 145 N HA -0.094 4.646 4.740 -0.001 0.000 0.185 145 N C 1.706 177.232 175.510 0.026 0.000 1.016 145 N CA 0.857 53.917 53.050 0.016 0.000 0.863 145 N CB -0.951 37.536 38.487 -0.000 0.000 0.983 145 N HN 0.002 nan 8.380 nan 0.000 0.429 146 V N 0.720 120.661 119.914 0.045 0.000 2.307 146 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 146 V C 1.996 178.148 176.094 0.095 0.000 1.045 146 V CA 1.207 63.538 62.300 0.052 0.000 1.024 146 V CB -0.622 31.235 31.823 0.056 0.000 0.651 146 V HN 0.137 nan 8.190 nan 0.000 0.449 147 F N 1.226 121.158 119.950 -0.030 0.000 2.186 147 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 147 F C 2.547 178.333 175.800 -0.023 0.000 1.090 147 F CA 1.486 59.471 58.000 -0.025 0.000 1.307 147 F CB -0.332 38.653 39.000 -0.024 0.000 1.019 147 F HN -0.007 nan 8.300 nan 0.000 0.489 148 R N -0.472 120.025 120.500 -0.006 0.000 2.091 148 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 148 R C 2.286 178.506 176.300 -0.134 0.000 1.136 148 R CA 1.948 57.993 56.100 -0.093 0.000 0.959 148 R CB -0.521 29.763 30.300 -0.027 0.000 0.856 148 R HN 0.356 nan 8.270 nan 0.000 0.437 149 M N -0.169 119.375 119.600 -0.094 0.000 2.067 149 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 149 M C 2.327 178.552 176.300 -0.125 0.000 1.069 149 M CA 1.799 57.043 55.300 -0.094 0.000 1.117 149 M CB -0.250 32.309 32.600 -0.068 0.000 1.334 149 M HN 0.060 nan 8.290 nan 0.000 0.407 150 R N 0.221 120.630 120.500 -0.151 0.000 2.096 150 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 150 R C 2.100 178.249 176.300 -0.252 0.000 1.127 150 R CA 1.131 57.128 56.100 -0.172 0.000 0.968 150 R CB -0.453 29.765 30.300 -0.136 0.000 0.861 150 R HN 0.349 nan 8.270 nan 0.000 0.440 151 L N 0.112 121.090 121.223 -0.408 0.000 2.127 151 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 151 L C 1.982 178.735 176.870 -0.195 0.000 1.089 151 L CA 1.200 55.808 54.840 -0.387 0.000 0.757 151 L CB -0.127 41.658 42.059 -0.457 0.000 0.899 151 L HN 0.280 nan 8.230 nan 0.000 0.434 152 M N -1.145 118.364 119.600 -0.151 0.000 2.505 152 M HA 0.146 4.626 4.480 -0.001 0.000 0.230 152 M C 1.259 177.516 176.300 -0.072 0.000 1.153 152 M CA 0.644 55.892 55.300 -0.085 0.000 0.997 152 M CB 0.355 32.919 32.600 -0.060 0.000 1.606 152 M HN 0.379 nan 8.290 nan 0.000 0.481 153 G N 0.741 109.489 108.800 -0.088 0.000 2.176 153 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 153 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 153 G C 0.155 175.018 174.900 -0.062 0.000 0.979 153 G CA 0.106 45.166 45.100 -0.067 0.000 0.641 153 G HN 0.665 nan 8.290 nan 0.000 0.530 154 A N -0.115 122.662 122.820 -0.073 0.000 2.322 154 A HA 0.677 4.997 4.320 -0.001 0.000 0.269 154 A C 0.378 177.917 177.584 -0.074 0.000 1.094 154 A CA 0.354 52.348 52.037 -0.072 0.000 0.807 154 A CB 0.611 19.564 19.000 -0.079 0.000 1.047 154 A HN 0.601 nan 8.150 nan 0.000 0.487 155 E N 1.763 121.915 120.200 -0.080 0.000 2.130 155 E HA 0.449 4.799 4.350 -0.001 0.000 0.284 155 E C -1.317 175.214 176.600 -0.115 0.000 1.018 155 E CA -0.404 55.946 56.400 -0.084 0.000 0.817 155 E CB 0.812 30.463 29.700 -0.083 0.000 1.078 155 E HN 0.367 nan 8.360 nan 0.000 0.396 156 V N 6.940 126.802 119.914 -0.087 0.000 2.383 156 V HA 0.308 4.427 4.120 -0.001 0.000 0.275 156 V C 0.110 176.151 176.094 -0.089 0.000 1.036 156 V CA -0.433 61.812 62.300 -0.092 0.000 0.889 156 V CB 1.027 32.823 31.823 -0.046 0.000 0.985 156 V HN 0.628 nan 8.190 nan 0.000 0.459 157 I N 7.462 127.950 120.570 -0.136 0.000 2.382 157 I HA 0.374 4.544 4.170 -0.001 0.000 0.285 157 I C -2.480 173.635 176.117 -0.003 0.000 1.007 157 I CA -1.994 59.259 61.300 -0.078 0.000 1.142 157 I CB 2.062 39.968 38.000 -0.156 0.000 1.289 157 I HN 0.421 nan 8.210 nan 0.000 0.453 158 P HA 0.100 nan 4.420 nan 0.000 0.269 158 P C -0.796 176.344 177.300 -0.267 0.000 1.209 158 P CA -0.153 62.861 63.100 -0.143 0.000 0.776 158 P CB 0.812 32.415 31.700 -0.161 0.000 0.876 159 V N 4.224 123.967 119.914 -0.285 0.000 2.350 159 V HA 0.160 4.280 4.120 -0.001 0.000 0.285 159 V C 0.830 176.746 176.094 -0.297 0.000 1.014 159 V CA -0.261 61.898 62.300 -0.235 0.000 0.831 159 V CB 0.817 32.604 31.823 -0.061 0.000 1.000 159 V HN 0.675 nan 8.190 nan 0.000 0.433 160 H N 1.244 120.334 119.070 0.034 0.000 2.575 160 H HA 0.125 4.680 4.556 -0.001 0.000 0.267 160 H C 1.314 176.648 175.328 0.010 0.000 0.966 160 H CA 0.381 56.441 56.048 0.021 0.000 1.165 160 H CB 0.524 30.298 29.762 0.021 0.000 1.433 160 H HN 0.640 nan 8.280 nan 0.000 0.544 161 S N 0.349 116.096 115.700 0.079 0.000 2.572 161 S HA 0.380 4.850 4.470 -0.001 0.000 0.279 161 S C 1.331 175.943 174.600 0.020 0.000 1.341 161 S CA 0.050 58.276 58.200 0.043 0.000 1.043 161 S CB 1.678 64.888 63.200 0.017 0.000 0.887 161 S HN 0.630 nan 8.310 nan 0.000 0.516 162 G N 2.237 111.043 108.800 0.011 0.000 2.583 162 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.292 162 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.292 162 G C 0.927 175.825 174.900 -0.002 0.000 1.203 162 G CA 0.957 46.054 45.100 -0.006 0.000 0.987 162 G HN 2.054 nan 8.290 nan 0.000 0.554 163 S N 0.524 116.216 115.700 -0.014 0.000 2.593 163 S HA 0.482 4.952 4.470 -0.001 0.000 0.217 163 S C 1.718 176.322 174.600 0.006 0.000 0.966 163 S CA 1.392 59.587 58.200 -0.008 0.000 0.914 163 S CB 0.019 63.205 63.200 -0.024 0.000 0.776 163 S HN 2.620 nan 8.310 nan 0.000 0.523 164 A N 0.627 123.452 122.820 0.009 0.000 2.822 164 A HA -0.136 4.184 4.320 -0.001 0.000 0.287 164 A C 0.806 178.393 177.584 0.005 0.000 1.479 164 A CA 1.094 53.138 52.037 0.011 0.000 0.779 164 A CB -2.652 16.375 19.000 0.044 0.000 1.022 164 A HN 1.240 nan 8.150 nan 0.000 0.532 165 T N -4.862 109.691 114.554 -0.002 0.000 2.633 165 T HA 0.652 5.002 4.350 -0.001 0.000 0.262 165 T C 1.102 175.802 174.700 -0.000 0.000 0.920 165 T CA -0.074 62.027 62.100 0.001 0.000 1.062 165 T CB 0.233 69.100 68.868 -0.001 0.000 1.390 165 T HN 1.183 nan 8.240 nan 0.000 0.549 166 L N 1.528 122.754 121.223 0.005 0.000 2.013 166 L HA -0.059 4.281 4.340 -0.001 0.000 0.212 166 L C 2.705 179.564 176.870 -0.017 0.000 1.073 166 L CA 2.567 57.413 54.840 0.011 0.000 0.753 166 L CB -1.111 40.971 42.059 0.038 0.000 0.890 166 L HN 0.896 nan 8.230 nan 0.000 0.432 167 K N -1.408 118.974 120.400 -0.030 0.000 2.103 167 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 167 K C 1.567 178.168 176.600 0.003 0.000 1.048 167 K CA 1.846 58.117 56.287 -0.025 0.000 0.930 167 K CB -0.795 31.696 32.500 -0.015 0.000 0.716 167 K HN 0.427 nan 8.250 nan 0.000 0.444 168 D N 1.232 121.627 120.400 -0.010 0.000 2.224 168 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 168 D C 1.988 178.271 176.300 -0.028 0.000 0.965 168 D CA 1.307 55.300 54.000 -0.011 0.000 0.852 168 D CB 0.054 40.844 40.800 -0.016 0.000 0.947 168 D HN 0.475 nan 8.370 nan 0.000 0.494 169 A N 0.709 123.520 122.820 -0.015 0.000 1.929 169 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 169 A C 2.503 180.079 177.584 -0.014 0.000 1.176 169 A CA 0.662 52.705 52.037 0.011 0.000 0.628 169 A CB -0.760 18.278 19.000 0.062 0.000 0.816 169 A HN 0.283 nan 8.150 nan 0.000 0.444 170 C N 0.229 119.499 119.300 -0.050 0.000 2.429 170 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 170 C C 2.667 177.657 174.990 0.000 0.000 1.262 170 C CA 1.156 60.122 59.018 -0.087 0.000 1.733 170 C CB -1.338 26.082 27.740 -0.533 0.000 2.010 170 C HN 0.650 nan 8.230 nan 0.000 0.483 171 N N 0.949 119.649 118.700 -0.001 0.000 2.106 171 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 171 N C 1.685 177.134 175.510 -0.102 0.000 1.029 171 N CA 1.217 54.280 53.050 0.021 0.000 0.848 171 N CB -0.679 37.841 38.487 0.055 0.000 1.007 171 N HN 0.518 nan 8.380 nan 0.000 0.423 172 E N 1.274 121.352 120.200 -0.202 0.000 2.160 172 E HA -0.032 4.318 4.350 -0.001 0.000 0.195 172 E C 1.740 177.966 176.600 -0.622 0.000 0.991 172 E CA 1.152 57.289 56.400 -0.438 0.000 0.810 172 E CB -0.308 29.033 29.700 -0.598 0.000 0.742 172 E HN 0.337 nan 8.360 nan 0.000 0.466 173 A N 0.309 122.861 122.820 -0.447 0.000 1.873 173 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 173 A C 2.310 179.649 177.584 -0.407 0.000 1.186 173 A CA 1.414 53.228 52.037 -0.371 0.000 0.616 173 A CB -0.777 18.001 19.000 -0.371 0.000 0.823 173 A HN 0.324 nan 8.150 nan 0.000 0.442 174 L N -0.910 120.098 121.223 -0.357 0.000 2.042 174 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 174 L C 2.890 179.757 176.870 -0.005 0.000 1.076 174 L CA 1.583 56.341 54.840 -0.137 0.000 0.749 174 L CB -0.572 41.477 42.059 -0.016 0.000 0.893 174 L HN 0.378 nan 8.230 nan 0.000 0.432 175 R N -0.161 120.301 120.500 -0.063 0.000 2.080 175 R HA -0.215 4.125 4.340 -0.001 0.000 0.236 175 R C 2.099 178.406 176.300 0.012 0.000 1.137 175 R CA 1.842 57.923 56.100 -0.032 0.000 0.943 175 R CB -0.630 29.622 30.300 -0.080 0.000 0.846 175 R HN 0.371 nan 8.270 nan 0.000 0.431 176 D N 0.147 120.540 120.400 -0.010 0.000 2.092 176 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 176 D C 1.669 178.096 176.300 0.212 0.000 0.994 176 D CA 1.116 55.180 54.000 0.106 0.000 0.828 176 D CB -0.240 40.674 40.800 0.190 0.000 0.963 176 D HN 0.213 nan 8.370 nan 0.000 0.450 177 W N 1.583 122.879 121.300 -0.007 0.000 2.350 177 W HA -0.105 4.554 4.660 -0.000 0.000 0.289 177 W C 2.682 179.294 176.519 0.156 0.000 1.215 177 W CA 1.696 59.081 57.345 0.067 0.000 1.236 177 W CB -0.674 28.773 29.460 -0.022 0.000 1.130 177 W HN -0.081 nan 8.180 nan 0.000 0.541 178 S N -0.665 115.116 115.700 0.136 0.000 2.387 178 S HA -0.152 4.318 4.470 -0.001 0.000 0.230 178 S C 1.668 176.344 174.600 0.126 0.000 1.035 178 S CA 1.547 59.767 58.200 0.032 0.000 1.014 178 S CB -0.827 62.390 63.200 0.028 0.000 0.836 178 S HN 0.396 nan 8.310 nan 0.000 0.466 179 G N -0.119 108.748 108.800 0.113 0.000 4.044 179 G HA2 0.402 4.362 3.960 -0.001 0.000 0.297 179 G HA3 0.402 4.362 3.960 -0.001 0.000 0.297 179 G C 0.453 175.369 174.900 0.027 0.000 1.101 179 G CA 0.364 45.505 45.100 0.067 0.000 0.884 179 G HN 0.503 nan 8.290 nan 0.000 0.538 180 S N -1.313 114.419 115.700 0.053 0.000 2.760 180 S HA -0.005 4.465 4.470 -0.001 0.000 0.263 180 S C 1.532 176.158 174.600 0.043 0.000 1.007 180 S CA 0.143 58.365 58.200 0.036 0.000 1.358 180 S CB -0.854 62.431 63.200 0.141 0.000 1.228 180 S HN 0.475 nan 8.310 nan 0.000 0.684 181 Y N 2.174 122.455 120.300 -0.032 0.000 2.465 181 Y HA 0.156 4.705 4.550 -0.001 0.000 0.289 181 Y C 1.617 177.553 175.900 0.059 0.000 1.150 181 Y CA 1.209 59.280 58.100 -0.049 0.000 1.293 181 Y CB -0.882 37.169 38.460 -0.680 0.000 0.977 181 Y HN 0.316 nan 8.280 nan 0.000 0.556 182 E N 0.496 120.396 120.200 -0.501 0.000 2.110 182 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 182 E C 1.719 178.296 176.600 -0.038 0.000 0.988 182 E CA 1.971 58.193 56.400 -0.297 0.000 0.804 182 E CB -0.130 29.364 29.700 -0.343 0.000 0.745 182 E HN 0.746 nan 8.360 nan 0.000 0.458 183 T N -2.881 111.679 114.554 0.009 0.000 3.003 183 T HA 0.498 4.847 4.350 -0.001 0.000 0.261 183 T C 0.249 175.038 174.700 0.148 0.000 1.003 183 T CA -0.137 62.004 62.100 0.069 0.000 0.917 183 T CB 0.853 69.744 68.868 0.038 0.000 1.084 183 T HN 0.104 nan 8.240 nan 0.000 0.522 184 A N 1.262 124.222 122.820 0.233 0.000 2.365 184 A HA 0.721 5.041 4.320 -0.001 0.000 0.318 184 A C -1.203 176.696 177.584 0.525 0.000 1.091 184 A CA -0.756 51.474 52.037 0.321 0.000 0.763 184 A CB 1.001 20.182 19.000 0.301 0.000 1.248 184 A HN 0.565 nan 8.150 nan 0.000 0.442 185 H N 0.851 120.104 119.070 0.305 0.000 2.466 185 H HA 0.517 5.072 4.556 -0.001 0.000 0.338 185 H C -1.604 173.737 175.328 0.021 0.000 1.091 185 H CA -0.585 55.625 56.048 0.270 0.000 1.207 185 H CB 0.906 30.779 29.762 0.185 0.000 1.466 185 H HN 0.581 nan 8.280 nan 0.000 0.493 186 Y N 6.007 125.524 120.300 -1.305 0.000 2.452 186 Y HA 0.191 4.741 4.550 -0.001 0.000 0.348 186 Y C -0.470 174.780 175.900 -1.084 0.000 0.985 186 Y CA -1.101 56.261 58.100 -1.230 0.000 1.214 186 Y CB 0.311 37.682 38.460 -1.815 0.000 1.136 186 Y HN 0.772 nan 8.280 nan 0.000 0.523 187 M N 9.022 128.223 119.600 -0.665 0.000 2.923 187 M HA 0.255 4.735 4.480 -0.001 0.000 0.311 187 M C -1.204 174.738 176.300 -0.596 0.000 1.376 187 M CA -0.398 54.657 55.300 -0.407 0.000 1.468 187 M CB -0.247 32.346 32.600 -0.012 0.000 1.151 187 M HN 0.754 nan 8.290 nan 0.000 0.517 188 L N 3.122 123.641 121.223 -1.174 0.000 2.490 188 L HA 0.154 4.494 4.340 -0.001 0.000 0.274 188 L C 1.271 177.718 176.870 -0.705 0.000 1.201 188 L CA 0.265 54.396 54.840 -1.182 0.000 0.869 188 L CB 0.951 42.077 42.059 -1.556 0.000 1.123 188 L HN 0.818 nan 8.230 nan 0.000 0.484 189 G N 2.079 110.348 108.800 -0.885 0.000 2.985 189 G HA2 0.054 4.014 3.960 -0.001 0.000 0.209 189 G HA3 0.054 4.014 3.960 -0.001 0.000 0.209 189 G C 0.368 174.915 174.900 -0.587 0.000 1.165 189 G CA 0.523 44.883 45.100 -1.233 0.000 0.776 189 G HN 0.579 nan 8.290 nan 0.000 0.541 190 T N -1.824 112.462 114.554 -0.447 0.000 2.787 190 T HA 0.522 4.872 4.350 -0.001 0.000 0.297 190 T C -0.387 174.172 174.700 -0.234 0.000 1.221 190 T CA 0.215 62.121 62.100 -0.322 0.000 1.006 190 T CB 1.278 69.868 68.868 -0.463 0.000 1.328 190 T HN 0.200 nan 8.240 nan 0.000 0.509 191 A N 1.238 123.969 122.820 -0.148 0.000 2.958 191 A HA 0.678 4.998 4.320 -0.001 0.000 0.247 191 A C 0.617 178.146 177.584 -0.091 0.000 1.679 191 A CA 0.503 52.481 52.037 -0.098 0.000 1.345 191 A CB -1.619 17.345 19.000 -0.060 0.000 1.013 191 A HN 1.150 nan 8.150 nan 0.000 0.641 192 A N -0.971 121.777 122.820 -0.120 0.000 2.535 192 A HA 0.960 5.279 4.320 -0.001 0.000 0.296 192 A C 0.508 178.040 177.584 -0.088 0.000 1.248 192 A CA -0.053 51.967 52.037 -0.029 0.000 0.686 192 A CB 0.108 19.128 19.000 0.032 0.000 1.315 192 A HN 2.277 nan 8.150 nan 0.000 0.460 193 G N -1.387 107.363 108.800 -0.083 0.000 2.698 193 G HA2 0.071 4.030 3.960 -0.001 0.000 0.225 193 G HA3 0.071 4.030 3.960 -0.001 0.000 0.225 193 G C -3.034 171.748 174.900 -0.197 0.000 1.345 193 G CA -0.220 44.564 45.100 -0.527 0.000 0.871 193 G HN 1.004 nan 8.290 nan 0.000 0.540 194 P HA 0.263 nan 4.420 nan 0.000 0.274 194 P C -0.184 177.167 177.300 0.086 0.000 1.231 194 P CA -0.038 63.067 63.100 0.010 0.000 0.790 194 P CB 0.735 32.453 31.700 0.030 0.000 0.951 195 H N 4.270 123.305 119.070 -0.058 0.000 2.972 195 H HA 0.047 4.602 4.556 -0.001 0.000 0.343 195 H C -1.399 173.853 175.328 -0.127 0.000 1.054 195 H CA -0.686 55.302 56.048 -0.101 0.000 1.412 195 H CB 0.315 29.984 29.762 -0.156 0.000 1.385 195 H HN 0.261 nan 8.280 nan 0.000 0.600 196 P HA -0.041 nan 4.420 nan 0.000 0.257 196 P C 0.357 177.266 177.300 -0.652 0.000 1.325 196 P CA 0.358 62.793 63.100 -1.109 0.000 0.850 196 P CB 0.000 31.061 31.700 -1.065 0.000 1.324 197 Y N 1.665 121.757 120.300 -0.347 0.000 2.128 197 Y HA -0.120 4.430 4.550 -0.001 0.000 0.284 197 Y C -0.200 175.541 175.900 -0.265 0.000 1.154 197 Y CA 2.109 60.016 58.100 -0.322 0.000 1.149 197 Y CB -2.468 35.810 38.460 -0.304 0.000 0.976 197 Y HN 0.178 nan 8.280 nan 0.000 0.505 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 1.548 178.831 177.300 -0.029 0.000 1.150 198 P CA 2.341 65.438 63.100 -0.004 0.000 0.837 198 P CB -0.062 31.700 31.700 0.103 0.000 0.786 199 T N -0.799 113.747 114.554 -0.013 0.000 2.770 199 T HA -0.048 4.301 4.350 -0.001 0.000 0.263 199 T C 1.773 176.250 174.700 -0.371 0.000 1.039 199 T CA 0.949 63.017 62.100 -0.052 0.000 1.142 199 T CB -0.818 68.043 68.868 -0.011 0.000 0.868 199 T HN 0.038 nan 8.240 nan 0.000 0.435 200 I N 0.896 121.025 120.570 -0.735 0.000 2.179 200 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 200 I C 2.459 178.163 176.117 -0.689 0.000 1.088 200 I CA 1.034 61.617 61.300 -1.194 0.000 1.357 200 I CB -0.402 36.884 38.000 -1.189 0.000 1.051 200 I HN 0.083 nan 8.210 nan 0.000 0.409 201 V N 0.889 120.612 119.914 -0.319 0.000 2.343 201 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 201 V C 2.612 178.702 176.094 -0.007 0.000 1.051 201 V CA 1.990 64.237 62.300 -0.089 0.000 1.036 201 V CB -0.878 30.913 31.823 -0.053 0.000 0.654 201 V HN 0.442 nan 8.190 nan 0.000 0.451 202 R N 0.165 120.638 120.500 -0.046 0.000 2.073 202 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 202 R C 2.284 178.643 176.300 0.099 0.000 1.134 202 R CA 1.802 57.917 56.100 0.024 0.000 0.952 202 R CB -0.235 30.070 30.300 0.008 0.000 0.850 202 R HN 0.452 nan 8.270 nan 0.000 0.433 203 E N 0.017 120.259 120.200 0.071 0.000 2.153 203 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 203 E C 1.575 178.447 176.600 0.453 0.000 0.988 203 E CA 0.906 57.438 56.400 0.219 0.000 0.811 203 E CB -0.123 29.747 29.700 0.283 0.000 0.746 203 E HN 0.352 nan 8.360 nan 0.000 0.466 204 F N 0.329 120.432 119.950 0.255 0.000 2.797 204 F HA 0.100 4.627 4.527 -0.001 0.000 0.302 204 F C 1.786 177.767 175.800 0.301 0.000 1.130 204 F CA 0.386 58.603 58.000 0.362 0.000 1.387 204 F CB 0.224 39.383 39.000 0.265 0.000 1.107 204 F HN -0.050 nan 8.300 nan 0.000 0.577 205 Q N -0.513 119.508 119.800 0.367 0.000 2.185 205 Q HA 0.095 4.435 4.340 -0.001 0.000 0.234 205 Q C 2.044 178.157 176.000 0.187 0.000 0.819 205 Q CA 0.012 55.967 55.803 0.252 0.000 0.961 205 Q CB 0.308 29.170 28.738 0.208 0.000 1.140 205 Q HN 0.488 nan 8.270 nan 0.000 0.492 206 R N 0.923 121.541 120.500 0.197 0.000 2.293 206 R HA -0.045 4.295 4.340 -0.001 0.000 0.219 206 R C 1.925 178.282 176.300 0.095 0.000 1.091 206 R CA 1.118 57.301 56.100 0.138 0.000 1.004 206 R CB -0.408 29.977 30.300 0.140 0.000 0.865 206 R HN 0.078 nan 8.270 nan 0.000 0.469 207 M N 0.184 119.842 119.600 0.097 0.000 2.374 207 M HA -0.029 4.451 4.480 -0.001 0.000 0.264 207 M C 1.654 177.977 176.300 0.038 0.000 1.067 207 M CA 1.452 56.776 55.300 0.040 0.000 1.103 207 M CB -0.705 31.892 32.600 -0.005 0.000 1.402 207 M HN 0.221 nan 8.290 nan 0.000 0.444 208 I N 1.569 122.181 120.570 0.070 0.000 2.142 208 I HA -0.186 3.983 4.170 -0.001 0.000 0.240 208 I C 2.809 178.978 176.117 0.087 0.000 1.078 208 I CA 1.642 62.989 61.300 0.079 0.000 1.343 208 I CB -1.072 36.983 38.000 0.091 0.000 1.046 208 I HN 0.437 nan 8.210 nan 0.000 0.405 209 G N 0.085 108.937 108.800 0.086 0.000 2.403 209 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 209 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 209 G C 1.488 176.301 174.900 -0.145 0.000 1.154 209 G CA 0.394 45.530 45.100 0.060 0.000 0.784 209 G HN 0.415 nan 8.290 nan 0.000 0.538 210 E N 0.526 120.659 120.200 -0.112 0.000 2.077 210 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 210 E C 2.366 178.921 176.600 -0.075 0.000 0.989 210 E CA 1.121 57.445 56.400 -0.127 0.000 0.800 210 E CB -0.118 29.545 29.700 -0.062 0.000 0.746 210 E HN 0.544 nan 8.360 nan 0.000 0.452 211 E N 0.244 120.429 120.200 -0.024 0.000 2.047 211 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 211 E C 2.210 178.821 176.600 0.019 0.000 0.987 211 E CA 1.473 57.871 56.400 -0.003 0.000 0.799 211 E CB -0.062 29.644 29.700 0.010 0.000 0.752 211 E HN 0.166 nan 8.360 nan 0.000 0.449 212 T N 1.342 115.934 114.554 0.063 0.000 2.720 212 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 212 T C 1.809 176.606 174.700 0.161 0.000 1.037 212 T CA 1.589 63.768 62.100 0.132 0.000 1.144 212 T CB -0.149 68.879 68.868 0.267 0.000 0.864 212 T HN 0.136 nan 8.240 nan 0.000 0.444 213 K N 1.092 121.562 120.400 0.117 0.000 2.002 213 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 213 K C 2.559 179.182 176.600 0.039 0.000 1.048 213 K CA 1.348 57.696 56.287 0.102 0.000 0.930 213 K CB -0.390 31.991 32.500 -0.198 0.000 0.714 213 K HN 0.267 nan 8.250 nan 0.000 0.438 214 A N 1.060 123.875 122.820 -0.008 0.000 1.908 214 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 214 A C 2.057 179.633 177.584 -0.013 0.000 1.181 214 A CA 1.727 53.758 52.037 -0.011 0.000 0.627 214 A CB -0.582 18.407 19.000 -0.018 0.000 0.818 214 A HN 0.531 nan 8.150 nan 0.000 0.445 215 Q N -1.336 118.455 119.800 -0.016 0.000 2.079 215 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 215 Q C 2.044 177.983 176.000 -0.102 0.000 0.974 215 Q CA 1.417 57.195 55.803 -0.042 0.000 0.840 215 Q CB -0.276 28.443 28.738 -0.033 0.000 0.898 215 Q HN 0.660 nan 8.270 nan 0.000 0.430 216 I N 0.492 120.992 120.570 -0.117 0.000 2.315 216 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 216 I C 1.798 177.852 176.117 -0.104 0.000 1.117 216 I CA 1.112 62.290 61.300 -0.204 0.000 1.404 216 I CB 0.019 37.926 38.000 -0.155 0.000 1.071 216 I HN 0.160 nan 8.210 nan 0.000 0.419 217 L N -0.069 121.133 121.223 -0.034 0.000 2.046 217 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 217 L C 2.196 179.056 176.870 -0.017 0.000 1.077 217 L CA 1.815 56.648 54.840 -0.012 0.000 0.747 217 L CB -0.765 41.297 42.059 0.007 0.000 0.896 217 L HN 0.314 nan 8.230 nan 0.000 0.432 218 D N 0.295 120.681 120.400 -0.024 0.000 2.097 218 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 218 D C 2.103 178.398 176.300 -0.009 0.000 0.989 218 D CA 1.534 55.526 54.000 -0.013 0.000 0.827 218 D CB 0.170 40.963 40.800 -0.011 0.000 0.966 218 D HN 0.124 nan 8.370 nan 0.000 0.456 219 K N -0.682 119.701 120.400 -0.030 0.000 2.243 219 K HA 0.034 4.354 4.320 -0.001 0.000 0.201 219 K C 1.524 178.140 176.600 0.026 0.000 1.051 219 K CA 0.769 57.059 56.287 0.004 0.000 0.970 219 K CB 0.306 32.804 32.500 -0.004 0.000 0.755 219 K HN 0.132 nan 8.250 nan 0.000 0.465 220 E N -0.995 119.197 120.200 -0.013 0.000 2.485 220 E HA 0.076 4.426 4.350 -0.001 0.000 0.213 220 E C 0.849 177.456 176.600 0.012 0.000 0.923 220 E CA 0.530 56.941 56.400 0.018 0.000 1.054 220 E CB 1.371 31.076 29.700 0.008 0.000 1.077 220 E HN 0.356 nan 8.360 nan 0.000 0.509 221 G N 2.933 111.734 108.800 0.001 0.000 2.143 221 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.248 221 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.248 221 G C 0.287 175.193 174.900 0.010 0.000 0.991 221 G CA 0.942 46.047 45.100 0.007 0.000 0.689 221 G HN 0.344 nan 8.290 nan 0.000 0.522 222 R N -1.833 118.671 120.500 0.007 0.000 2.728 222 R HA 0.699 5.039 4.340 -0.001 0.000 0.274 222 R C -0.688 175.620 176.300 0.014 0.000 1.030 222 R CA -1.272 54.836 56.100 0.014 0.000 0.876 222 R CB 0.600 30.907 30.300 0.012 0.000 1.259 222 R HN 0.188 nan 8.270 nan 0.000 0.468 223 L N 0.614 121.854 121.223 0.028 0.000 2.456 223 L HA 0.502 4.842 4.340 -0.001 0.000 0.257 223 L C -1.982 174.867 176.870 -0.035 0.000 1.162 223 L CA -2.270 52.591 54.840 0.035 0.000 0.808 223 L CB 0.659 42.767 42.059 0.082 0.000 1.136 223 L HN 0.456 nan 8.230 nan 0.000 0.466 224 P HA 0.052 nan 4.420 nan 0.000 0.272 224 P C -0.356 176.868 177.300 -0.126 0.000 1.230 224 P CA -0.272 62.749 63.100 -0.133 0.000 0.788 224 P CB 0.607 32.166 31.700 -0.235 0.000 0.949 225 D N -0.149 120.200 120.400 -0.085 0.000 2.234 225 D HA 0.112 4.751 4.640 -0.001 0.000 0.205 225 D C 0.476 176.710 176.300 -0.110 0.000 0.962 225 D CA 1.154 55.108 54.000 -0.075 0.000 0.855 225 D CB 0.285 41.059 40.800 -0.044 0.000 0.951 225 D HN 0.399 nan 8.370 nan 0.000 0.500 226 A N 0.004 122.748 122.820 -0.128 0.000 2.594 226 A HA 0.503 4.822 4.320 -0.001 0.000 0.296 226 A C -1.129 176.363 177.584 -0.154 0.000 1.061 226 A CA -0.744 51.203 52.037 -0.151 0.000 0.689 226 A CB 1.498 20.445 19.000 -0.089 0.000 1.280 226 A HN -0.051 nan 8.150 nan 0.000 0.406 227 V N -0.539 119.271 119.914 -0.173 0.000 2.604 227 V HA 0.916 5.036 4.120 -0.001 0.000 0.305 227 V C -0.839 175.298 176.094 0.071 0.000 1.043 227 V CA -0.709 61.547 62.300 -0.074 0.000 0.888 227 V CB 1.030 32.773 31.823 -0.133 0.000 0.995 227 V HN 0.670 nan 8.190 nan 0.000 0.429 228 I N 3.905 124.543 120.570 0.114 0.000 2.465 228 I HA 0.932 5.101 4.170 -0.001 0.000 0.291 228 I C 0.248 176.439 176.117 0.124 0.000 1.014 228 I CA -0.441 60.944 61.300 0.141 0.000 1.093 228 I CB 1.952 40.023 38.000 0.118 0.000 1.267 228 I HN 1.092 nan 8.210 nan 0.000 0.431 229 A N 3.825 126.705 122.820 0.099 0.000 2.549 229 A HA 0.730 5.050 4.320 -0.001 0.000 0.297 229 A C -0.411 177.142 177.584 -0.052 0.000 1.061 229 A CA -0.758 51.264 52.037 -0.025 0.000 0.690 229 A CB 1.024 19.919 19.000 -0.175 0.000 1.287 229 A HN 0.959 nan 8.150 nan 0.000 0.402 230 C N 0.436 119.700 119.300 -0.059 0.000 2.656 230 C HA 0.751 5.210 4.460 -0.001 0.000 0.391 230 C C 0.144 175.058 174.990 -0.126 0.000 1.300 230 C CA -0.525 58.458 59.018 -0.058 0.000 2.302 230 C CB -0.184 27.534 27.740 -0.037 0.000 2.655 230 C HN 0.691 nan 8.230 nan 0.000 0.656 231 V N 3.705 123.548 119.914 -0.117 0.000 2.380 231 V HA 0.553 4.672 4.120 -0.001 0.000 0.286 231 V C 0.854 176.890 176.094 -0.096 0.000 1.015 231 V CA 0.682 62.894 62.300 -0.147 0.000 0.834 231 V CB 0.726 32.451 31.823 -0.164 0.000 1.009 231 V HN 1.272 nan 8.190 nan 0.000 0.428 232 G N 3.206 111.965 108.800 -0.067 0.000 2.641 232 G HA2 0.249 4.209 3.960 -0.001 0.000 0.211 232 G HA3 0.249 4.209 3.960 -0.001 0.000 0.211 232 G C 1.190 176.142 174.900 0.087 0.000 1.190 232 G CA 0.975 46.070 45.100 -0.007 0.000 0.842 232 G HN 0.811 nan 8.290 nan 0.000 0.585 233 G N -1.441 107.367 108.800 0.014 0.000 2.748 233 G HA2 0.408 4.368 3.960 -0.001 0.000 0.204 233 G HA3 0.408 4.368 3.960 -0.001 0.000 0.204 233 G C 1.016 175.912 174.900 -0.008 0.000 1.095 233 G CA 0.862 45.940 45.100 -0.036 0.000 0.775 233 G HN 1.603 nan 8.290 nan 0.000 0.531 234 G N 0.146 108.931 108.800 -0.025 0.000 2.227 234 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.168 234 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.168 234 G C 1.536 176.515 174.900 0.132 0.000 1.006 234 G CA 1.024 46.169 45.100 0.075 0.000 0.684 234 G HN 1.168 nan 8.290 nan 0.000 0.489 235 S N 1.517 117.240 115.700 0.039 0.000 2.355 235 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 235 S C 2.061 176.686 174.600 0.042 0.000 1.031 235 S CA 2.012 60.254 58.200 0.069 0.000 0.993 235 S CB -0.617 62.652 63.200 0.115 0.000 0.859 235 S HN 1.117 nan 8.310 nan 0.000 0.453 236 N N 2.792 121.422 118.700 -0.116 0.000 2.244 236 N HA 0.074 4.813 4.740 -0.001 0.000 0.183 236 N C 1.744 177.088 175.510 -0.276 0.000 1.016 236 N CA 1.227 54.051 53.050 -0.377 0.000 0.866 236 N CB -0.624 37.241 38.487 -1.036 0.000 0.980 236 N HN 0.510 nan 8.380 nan 0.000 0.430 237 A N 0.753 123.384 122.820 -0.315 0.000 1.855 237 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 237 A C 2.240 179.432 177.584 -0.654 0.000 1.191 237 A CA 1.243 52.915 52.037 -0.608 0.000 0.613 237 A CB -0.922 17.695 19.000 -0.639 0.000 0.829 237 A HN 0.342 nan 8.150 nan 0.000 0.442 238 I N 0.298 120.774 120.570 -0.158 0.000 2.454 238 I HA -0.096 4.074 4.170 -0.001 0.000 0.254 238 I C 2.263 178.379 176.117 -0.002 0.000 1.156 238 I CA 1.227 62.482 61.300 -0.076 0.000 1.433 238 I CB -0.484 37.433 38.000 -0.138 0.000 1.082 238 I HN 0.254 nan 8.210 nan 0.000 0.432 239 G N 0.101 108.894 108.800 -0.012 0.000 2.421 239 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.216 239 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.216 239 G C 1.611 176.565 174.900 0.090 0.000 1.171 239 G CA 1.109 46.245 45.100 0.060 0.000 0.775 239 G HN 0.401 nan 8.290 nan 0.000 0.543 240 M N -0.107 119.525 119.600 0.054 0.000 2.156 240 M HA 0.214 4.694 4.480 -0.001 0.000 0.264 240 M C 2.011 178.593 176.300 0.471 0.000 1.067 240 M CA 1.054 56.477 55.300 0.206 0.000 1.131 240 M CB -0.452 32.232 32.600 0.139 0.000 1.368 240 M HN 0.101 nan 8.290 nan 0.000 0.416 241 F N 0.698 120.780 119.950 0.221 0.000 2.146 241 F HA 0.091 4.618 4.527 -0.001 0.000 0.298 241 F C 2.561 178.493 175.800 0.220 0.000 1.096 241 F CA 0.643 58.790 58.000 0.245 0.000 1.275 241 F CB -2.073 37.031 39.000 0.173 0.000 1.008 241 F HN 0.286 nan 8.300 nan 0.000 0.480 242 A N 0.547 123.568 122.820 0.335 0.000 1.883 242 A HA -0.380 3.939 4.320 -0.001 0.000 0.222 242 A C 2.003 179.655 177.584 0.114 0.000 1.339 242 A CA 2.687 54.840 52.037 0.193 0.000 0.692 242 A CB -1.489 17.591 19.000 0.135 0.000 0.845 242 A HN 0.350 nan 8.150 nan 0.000 0.467 243 D N -2.296 118.099 120.400 -0.007 0.000 2.351 243 D HA -0.045 4.595 4.640 -0.001 0.000 0.216 243 D C 1.091 177.238 176.300 -0.255 0.000 0.968 243 D CA 0.827 54.718 54.000 -0.183 0.000 0.899 243 D CB -0.168 40.420 40.800 -0.354 0.000 0.907 243 D HN 0.456 nan 8.370 nan 0.000 0.514 244 F N -0.597 119.404 119.950 0.084 0.000 2.721 244 F HA 0.307 4.834 4.527 -0.000 0.000 0.301 244 F C 1.809 177.628 175.800 0.031 0.000 1.096 244 F CA -0.253 57.776 58.000 0.048 0.000 1.308 244 F CB -0.085 38.937 39.000 0.038 0.000 1.086 244 F HN -0.039 nan 8.300 nan 0.000 0.587 245 I N 0.495 121.188 120.570 0.205 0.000 2.151 245 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 245 I C 1.652 177.832 176.117 0.106 0.000 1.080 245 I CA 1.416 62.799 61.300 0.138 0.000 1.339 245 I CB -0.339 37.749 38.000 0.147 0.000 1.039 245 I HN 0.125 nan 8.210 nan 0.000 0.409 246 N N 0.458 119.217 118.700 0.099 0.000 2.521 246 N HA -0.052 4.688 4.740 -0.001 0.000 0.188 246 N C -0.165 175.390 175.510 0.075 0.000 1.146 246 N CA 0.705 53.801 53.050 0.077 0.000 0.893 246 N CB -0.249 38.276 38.487 0.064 0.000 0.975 246 N HN 0.311 nan 8.380 nan 0.000 0.451 247 D N 0.380 120.842 120.400 0.104 0.000 2.524 247 D HA 0.035 4.675 4.640 -0.001 0.000 0.222 247 D C 1.257 177.598 176.300 0.067 0.000 1.142 247 D CA 0.044 54.107 54.000 0.105 0.000 0.973 247 D CB 0.620 41.535 40.800 0.192 0.000 1.025 247 D HN 0.231 nan 8.370 nan 0.000 0.519 248 T N -1.777 112.801 114.554 0.041 0.000 2.822 248 T HA -0.236 4.114 4.350 -0.001 0.000 0.270 248 T C 1.854 176.552 174.700 -0.004 0.000 1.064 248 T CA 1.462 63.571 62.100 0.015 0.000 1.131 248 T CB -0.077 68.799 68.868 0.014 0.000 0.858 248 T HN 0.232 nan 8.240 nan 0.000 0.483 249 S N 0.238 115.940 115.700 0.003 0.000 2.561 249 S HA 0.180 4.649 4.470 -0.001 0.000 0.225 249 S C 0.582 175.158 174.600 -0.040 0.000 0.977 249 S CA -0.408 57.784 58.200 -0.014 0.000 0.926 249 S CB -0.466 62.733 63.200 -0.003 0.000 0.769 249 S HN 0.386 nan 8.310 nan 0.000 0.533 250 V N 2.473 122.359 119.914 -0.048 0.000 2.364 250 V HA 0.618 4.738 4.120 -0.001 0.000 0.272 250 V C 1.016 177.015 176.094 -0.159 0.000 1.036 250 V CA -0.505 61.723 62.300 -0.120 0.000 0.880 250 V CB 0.508 32.239 31.823 -0.152 0.000 0.991 250 V HN 0.435 nan 8.190 nan 0.000 0.460 251 G N 5.207 113.903 108.800 -0.173 0.000 2.442 251 G HA2 0.513 4.473 3.960 -0.001 0.000 0.249 251 G HA3 0.513 4.473 3.960 -0.001 0.000 0.249 251 G C -0.598 174.117 174.900 -0.308 0.000 1.263 251 G CA -0.446 44.534 45.100 -0.199 0.000 0.846 251 G HN 0.637 nan 8.290 nan 0.000 0.555 252 L N 2.545 123.505 121.223 -0.439 0.000 2.319 252 L HA 0.476 4.816 4.340 -0.001 0.000 0.281 252 L C -0.330 176.129 176.870 -0.686 0.000 1.005 252 L CA -0.480 53.853 54.840 -0.845 0.000 0.828 252 L CB 1.579 42.861 42.059 -1.294 0.000 1.227 252 L HN 0.317 nan 8.230 nan 0.000 0.415 253 I N 2.634 122.968 120.570 -0.394 0.000 2.410 253 I HA 0.442 4.612 4.170 -0.001 0.000 0.286 253 I C 0.478 176.578 176.117 -0.029 0.000 1.009 253 I CA -0.392 60.756 61.300 -0.253 0.000 1.111 253 I CB 1.958 39.872 38.000 -0.142 0.000 1.262 253 I HN 0.616 nan 8.210 nan 0.000 0.443 254 G N 5.550 114.186 108.800 -0.274 0.000 2.356 254 G HA2 0.587 4.547 3.960 -0.001 0.000 0.322 254 G HA3 0.587 4.547 3.960 -0.001 0.000 0.322 254 G C -0.775 174.109 174.900 -0.026 0.000 1.125 254 G CA -0.337 44.729 45.100 -0.058 0.000 0.885 254 G HN 0.333 nan 8.290 nan 0.000 0.467 255 V N 2.819 122.733 119.914 -0.001 0.000 2.350 255 V HA 0.314 4.434 4.120 -0.001 0.000 0.285 255 V C 0.030 176.131 176.094 0.011 0.000 1.014 255 V CA -0.765 61.534 62.300 -0.001 0.000 0.831 255 V CB 1.113 32.951 31.823 0.025 0.000 1.000 255 V HN 0.786 nan 8.190 nan 0.000 0.433 256 E N 6.264 126.483 120.200 0.031 0.000 2.283 256 E HA 0.364 4.713 4.350 -0.001 0.000 0.271 256 E C -2.466 174.127 176.600 -0.012 0.000 1.031 256 E CA -1.989 54.410 56.400 -0.001 0.000 0.868 256 E CB 1.646 31.369 29.700 0.039 0.000 1.094 256 E HN 0.431 nan 8.360 nan 0.000 0.401 257 P HA 0.021 nan 4.420 nan 0.000 0.276 257 P C 0.079 177.410 177.300 0.052 0.000 1.243 257 P CA 0.031 63.070 63.100 -0.101 0.000 0.768 257 P CB 1.064 32.593 31.700 -0.286 0.000 0.856 258 G N 2.527 111.397 108.800 0.117 0.000 2.880 258 G HA2 0.257 4.217 3.960 -0.001 0.000 0.209 258 G HA3 0.257 4.217 3.960 -0.001 0.000 0.209 258 G C 0.953 175.938 174.900 0.142 0.000 1.157 258 G CA 0.519 45.670 45.100 0.086 0.000 0.779 258 G HN 0.817 nan 8.290 nan 0.000 0.539 259 G N 0.694 109.567 108.800 0.121 0.000 2.611 259 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.301 259 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.301 259 G C 0.833 175.833 174.900 0.166 0.000 1.233 259 G CA 0.491 45.666 45.100 0.124 0.000 0.993 259 G HN 0.383 nan 8.290 nan 0.000 0.553 260 H N 2.454 121.721 119.070 0.329 0.000 2.547 260 H HA 0.388 4.944 4.556 -0.000 0.000 0.266 260 H C 1.522 176.913 175.328 0.104 0.000 0.988 260 H CA 1.543 57.689 56.048 0.163 0.000 1.147 260 H CB -0.239 29.557 29.762 0.056 0.000 1.365 260 H HN 1.808 nan 8.280 nan 0.000 0.589 261 G N 0.268 109.188 108.800 0.200 0.000 2.801 261 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.648 261 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.648 261 G C 0.469 175.414 174.900 0.074 0.000 1.415 261 G CA -0.532 44.632 45.100 0.106 0.000 0.887 261 G HN -0.021 nan 8.290 nan 0.000 0.627 262 I N 1.673 122.203 120.570 -0.066 0.000 2.113 262 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 262 I C 2.917 179.008 176.117 -0.044 0.000 1.064 262 I CA 2.484 63.644 61.300 -0.234 0.000 1.320 262 I CB -0.811 36.846 38.000 -0.572 0.000 1.028 262 I HN 0.880 nan 8.210 nan 0.000 0.406 263 E N 1.239 121.422 120.200 -0.028 0.000 2.331 263 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 263 E C 1.710 178.339 176.600 0.048 0.000 1.008 263 E CA 1.843 58.252 56.400 0.014 0.000 0.843 263 E CB -1.109 28.597 29.700 0.009 0.000 0.761 263 E HN 0.637 nan 8.360 nan 0.000 0.507 264 T N -3.512 111.086 114.554 0.074 0.000 3.088 264 T HA 0.290 4.640 4.350 -0.001 0.000 0.259 264 T C 1.647 176.396 174.700 0.080 0.000 1.122 264 T CA 0.922 63.065 62.100 0.072 0.000 1.095 264 T CB -0.233 68.690 68.868 0.092 0.000 0.930 264 T HN 0.387 nan 8.240 nan 0.000 0.508 265 G N 1.459 110.343 108.800 0.140 0.000 2.184 265 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 265 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 265 G C -0.036 174.853 174.900 -0.018 0.000 0.975 265 G CA 0.255 45.413 45.100 0.096 0.000 0.642 265 G HN 0.650 nan 8.290 nan 0.000 0.536 266 E N 0.952 121.199 120.200 0.078 0.000 2.026 266 E HA 0.496 4.846 4.350 -0.001 0.000 0.253 266 E C 0.375 177.117 176.600 0.236 0.000 1.056 266 E CA -0.101 56.342 56.400 0.072 0.000 0.927 266 E CB 0.111 29.849 29.700 0.063 0.000 1.172 266 E HN 0.887 nan 8.360 nan 0.000 0.445 267 H N -1.664 117.496 119.070 0.151 0.000 3.015 267 H HA 0.692 5.247 4.556 -0.001 0.000 0.282 267 H C 0.033 175.388 175.328 0.046 0.000 1.508 267 H CA -1.278 54.829 56.048 0.098 0.000 1.209 267 H CB 1.098 30.878 29.762 0.030 0.000 1.869 267 H HN 0.145 nan 8.280 nan 0.000 0.591 268 G N -1.074 107.879 108.800 0.254 0.000 4.849 268 G HA2 0.535 4.495 3.960 -0.001 0.000 0.247 268 G HA3 0.535 4.495 3.960 -0.001 0.000 0.247 268 G C -0.682 174.330 174.900 0.187 0.000 1.128 268 G CA -0.004 45.172 45.100 0.125 0.000 0.864 268 G HN 0.849 nan 8.290 nan 0.000 0.567 269 A N 1.789 124.855 122.820 0.411 0.000 3.165 269 A HA 0.680 4.999 4.320 -0.001 0.000 0.331 269 A C -0.975 176.731 177.584 0.204 0.000 1.034 269 A CA -1.224 50.934 52.037 0.203 0.000 0.906 269 A CB 1.012 20.086 19.000 0.124 0.000 1.054 269 A HN 0.184 nan 8.150 nan 0.000 0.484 270 P HA -0.186 nan 4.420 nan 0.000 0.217 270 P C 1.666 178.965 177.300 -0.002 0.000 1.150 270 P CA 0.597 63.745 63.100 0.079 0.000 0.832 270 P CB 0.282 31.996 31.700 0.022 0.000 0.787 271 L N -0.616 120.568 121.223 -0.066 0.000 2.012 271 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 271 L C 2.293 179.060 176.870 -0.172 0.000 1.073 271 L CA 1.867 56.602 54.840 -0.175 0.000 0.748 271 L CB -0.270 41.601 42.059 -0.313 0.000 0.891 271 L HN -0.096 nan 8.230 nan 0.000 0.431 272 K N -1.766 118.529 120.400 -0.174 0.000 2.352 272 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 272 K C 0.889 177.102 176.600 -0.644 0.000 1.038 272 K CA 0.582 56.652 56.287 -0.362 0.000 1.023 272 K CB 0.295 32.566 32.500 -0.381 0.000 0.840 272 K HN 0.487 nan 8.250 nan 0.000 0.519 273 H N -1.179 117.877 119.070 -0.023 0.000 3.052 273 H HA 0.261 4.817 4.556 -0.000 0.000 0.257 273 H C 0.839 176.217 175.328 0.084 0.000 1.193 273 H CA 0.003 56.052 56.048 0.001 0.000 1.072 273 H CB 1.066 30.749 29.762 -0.131 0.000 1.685 273 H HN 0.075 nan 8.280 nan 0.000 0.630 274 G N 0.655 109.525 108.800 0.117 0.000 2.773 274 G HA2 0.491 4.450 3.960 -0.001 0.000 0.186 274 G HA3 0.491 4.450 3.960 -0.001 0.000 0.186 274 G C -0.475 174.463 174.900 0.063 0.000 1.411 274 G CA -0.566 44.595 45.100 0.103 0.000 1.054 274 G HN 0.165 nan 8.290 nan 0.000 0.579 275 R N -1.529 119.001 120.500 0.050 0.000 2.566 275 R HA 0.450 4.790 4.340 -0.001 0.000 0.271 275 R C -1.221 175.117 176.300 0.064 0.000 1.071 275 R CA -0.592 55.540 56.100 0.053 0.000 0.915 275 R CB 2.091 32.417 30.300 0.043 0.000 1.228 275 R HN 0.361 nan 8.270 nan 0.000 0.449 276 V N 3.298 123.269 119.914 0.095 0.000 2.673 276 V HA 0.427 4.547 4.120 -0.001 0.000 0.303 276 V C 0.921 177.066 176.094 0.084 0.000 1.046 276 V CA 1.034 63.412 62.300 0.131 0.000 1.126 276 V CB 0.935 32.879 31.823 0.200 0.000 0.934 276 V HN 0.948 nan 8.190 nan 0.000 0.487 277 G N 4.141 112.989 108.800 0.081 0.000 2.827 277 G HA2 0.738 4.698 3.960 -0.001 0.000 0.296 277 G HA3 0.738 4.698 3.960 -0.001 0.000 0.296 277 G C -1.394 173.519 174.900 0.023 0.000 1.362 277 G CA -0.779 44.346 45.100 0.042 0.000 0.809 277 G HN 0.539 nan 8.290 nan 0.000 0.522 278 I N 0.817 121.381 120.570 -0.009 0.000 2.439 278 I HA 0.469 4.639 4.170 -0.001 0.000 0.283 278 I C -1.446 174.734 176.117 0.106 0.000 1.023 278 I CA -0.577 60.667 61.300 -0.093 0.000 1.100 278 I CB 1.730 39.533 38.000 -0.328 0.000 1.238 278 I HN 0.535 nan 8.210 nan 0.000 0.445 279 Y N 6.909 127.218 120.300 0.014 0.000 2.641 279 Y HA 0.336 4.885 4.550 -0.001 0.000 0.333 279 Y C -0.227 175.821 175.900 0.247 0.000 1.174 279 Y CA -1.576 56.583 58.100 0.098 0.000 1.057 279 Y CB 1.139 39.629 38.460 0.051 0.000 1.322 279 Y HN 0.444 nan 8.280 nan 0.000 0.457 280 F N 3.788 123.144 119.950 -0.990 0.000 3.090 280 F HA -0.119 4.407 4.527 -0.000 0.000 0.282 280 F C 1.043 176.744 175.800 -0.165 0.000 0.923 280 F CA 2.156 59.730 58.000 -0.710 0.000 0.977 280 F CB -0.970 37.589 39.000 -0.735 0.000 0.954 280 F HN 1.525 nan 8.300 nan 0.000 0.695 281 G N 0.810 109.583 108.800 -0.045 0.000 2.168 281 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.263 281 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.263 281 G C 0.276 175.275 174.900 0.166 0.000 0.977 281 G CA 0.760 45.881 45.100 0.036 0.000 0.659 281 G HN 1.467 nan 8.290 nan 0.000 0.533 282 M N -2.265 117.441 119.600 0.176 0.000 2.575 282 M HA 0.749 5.229 4.480 -0.001 0.000 0.284 282 M C -0.714 175.675 176.300 0.149 0.000 1.253 282 M CA -1.215 54.232 55.300 0.246 0.000 0.861 282 M CB 1.831 34.532 32.600 0.168 0.000 1.733 282 M HN -0.016 nan 8.290 nan 0.000 0.462 283 K N 1.646 122.159 120.400 0.190 0.000 2.264 283 K HA 0.805 5.125 4.320 -0.001 0.000 0.277 283 K C -1.491 175.301 176.600 0.319 0.000 1.067 283 K CA -0.086 56.283 56.287 0.137 0.000 0.900 283 K CB 0.961 33.577 32.500 0.193 0.000 1.124 283 K HN 0.860 nan 8.250 nan 0.000 0.469 284 A N 5.000 127.977 122.820 0.262 0.000 2.586 284 A HA 0.538 4.858 4.320 -0.001 0.000 0.290 284 A C -2.972 174.704 177.584 0.153 0.000 1.086 284 A CA -1.448 50.739 52.037 0.249 0.000 0.665 284 A CB 1.325 20.430 19.000 0.174 0.000 1.279 284 A HN 0.531 nan 8.150 nan 0.000 0.423 285 P HA 0.400 nan 4.420 nan 0.000 0.268 285 P C -0.714 176.601 177.300 0.026 0.000 1.204 285 P CA 0.474 63.591 63.100 0.028 0.000 0.768 285 P CB 0.369 32.032 31.700 -0.061 0.000 0.842 286 M N 2.242 121.857 119.600 0.026 0.000 2.593 286 M HA 0.442 4.921 4.480 -0.001 0.000 0.290 286 M C -0.552 175.741 176.300 -0.012 0.000 1.244 286 M CA -0.816 54.483 55.300 -0.001 0.000 0.857 286 M CB 1.952 34.559 32.600 0.012 0.000 1.738 286 M HN 0.163 nan 8.290 nan 0.000 0.461 287 M N 3.099 122.669 119.600 -0.050 0.000 2.077 287 M HA 0.337 4.817 4.480 -0.001 0.000 0.348 287 M C -0.326 175.928 176.300 -0.077 0.000 1.252 287 M CA 0.231 55.498 55.300 -0.055 0.000 1.096 287 M CB 0.096 32.641 32.600 -0.092 0.000 1.568 287 M HN 0.639 nan 8.290 nan 0.000 0.456 288 Q N 1.390 121.157 119.800 -0.054 0.000 2.534 288 Q HA 0.639 4.979 4.340 -0.001 0.000 0.290 288 Q C -0.658 175.316 176.000 -0.044 0.000 0.991 288 Q CA -1.042 54.722 55.803 -0.065 0.000 0.783 288 Q CB 1.143 29.845 28.738 -0.060 0.000 1.470 288 Q HN 0.599 nan 8.270 nan 0.000 0.406 289 T N -1.954 112.571 114.554 -0.049 0.000 2.754 289 T HA 0.481 4.831 4.350 -0.001 0.000 0.286 289 T C 1.215 175.903 174.700 -0.020 0.000 0.997 289 T CA -0.018 62.062 62.100 -0.033 0.000 0.982 289 T CB 0.835 69.681 68.868 -0.037 0.000 1.027 289 T HN 0.796 nan 8.240 nan 0.000 0.529 290 A N 0.080 122.893 122.820 -0.012 0.000 2.019 290 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 290 A C 1.927 179.506 177.584 -0.007 0.000 1.164 290 A CA 1.404 53.439 52.037 -0.004 0.000 0.644 290 A CB -0.911 18.089 19.000 0.000 0.000 0.805 290 A HN 0.854 nan 8.150 nan 0.000 0.449 291 D N -1.571 118.820 120.400 -0.014 0.000 2.347 291 D HA 0.218 4.858 4.640 -0.001 0.000 0.215 291 D C 1.392 177.680 176.300 -0.021 0.000 0.976 291 D CA 1.291 55.282 54.000 -0.016 0.000 0.884 291 D CB 0.145 40.934 40.800 -0.019 0.000 0.915 291 D HN 0.578 nan 8.370 nan 0.000 0.526 292 G N 0.083 108.866 108.800 -0.028 0.000 2.148 292 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.203 292 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.203 292 G C 0.082 174.945 174.900 -0.062 0.000 0.993 292 G CA -0.413 44.666 45.100 -0.035 0.000 0.661 292 G HN 0.164 nan 8.290 nan 0.000 0.518 293 Q N 0.457 120.215 119.800 -0.070 0.000 2.235 293 Q HA 0.489 4.828 4.340 -0.001 0.000 0.250 293 Q C 0.717 176.634 176.000 -0.138 0.000 0.909 293 Q CA -0.524 55.218 55.803 -0.102 0.000 0.910 293 Q CB 1.513 30.202 28.738 -0.081 0.000 1.223 293 Q HN 0.340 nan 8.270 nan 0.000 0.432 294 I N 2.102 122.540 120.570 -0.219 0.000 2.496 294 I HA 0.106 4.275 4.170 -0.001 0.000 0.285 294 I C 0.857 176.852 176.117 -0.204 0.000 1.080 294 I CA 0.309 61.444 61.300 -0.274 0.000 1.404 294 I CB 0.064 37.736 38.000 -0.546 0.000 1.403 294 I HN 0.479 nan 8.210 nan 0.000 0.539 295 E N 4.700 124.803 120.200 -0.161 0.000 2.264 295 E HA 0.416 4.766 4.350 -0.001 0.000 0.260 295 E C -0.602 175.924 176.600 -0.124 0.000 0.961 295 E CA -0.840 55.486 56.400 -0.124 0.000 0.834 295 E CB 1.516 31.156 29.700 -0.101 0.000 1.230 295 E HN 0.481 nan 8.360 nan 0.000 0.412 296 E N 0.355 120.500 120.200 -0.092 0.000 2.318 296 E HA 0.287 4.637 4.350 -0.001 0.000 0.265 296 E C -0.799 175.759 176.600 -0.069 0.000 1.069 296 E CA -0.337 56.019 56.400 -0.074 0.000 0.893 296 E CB 1.280 30.959 29.700 -0.035 0.000 1.076 296 E HN 0.125 nan 8.360 nan 0.000 0.414 297 S N 0.902 116.566 115.700 -0.061 0.000 2.508 297 S HA 0.244 4.713 4.470 -0.001 0.000 0.284 297 S C -1.277 173.313 174.600 -0.018 0.000 1.192 297 S CA -0.541 57.626 58.200 -0.055 0.000 1.070 297 S CB 0.333 63.498 63.200 -0.058 0.000 1.004 297 S HN 0.389 nan 8.310 nan 0.000 0.493 298 Y N 2.387 122.633 120.300 -0.089 0.000 2.387 298 Y HA 0.697 5.247 4.550 -0.001 0.000 0.336 298 Y C -0.148 175.706 175.900 -0.076 0.000 1.067 298 Y CA -0.412 57.639 58.100 -0.081 0.000 1.114 298 Y CB 1.397 39.800 38.460 -0.096 0.000 1.208 298 Y HN 0.593 nan 8.280 nan 0.000 0.458 299 S N 5.521 120.256 115.700 -1.608 0.000 2.565 299 S HA 0.243 4.713 4.470 -0.001 0.000 0.274 299 S C 0.116 174.142 174.600 -0.957 0.000 1.144 299 S CA -0.605 56.903 58.200 -1.155 0.000 0.849 299 S CB 0.708 63.628 63.200 -0.467 0.000 1.103 299 S HN 0.991 nan 8.310 nan 0.000 0.455 300 I N 2.547 122.828 120.570 -0.483 0.000 2.567 300 I HA 0.040 4.210 4.170 -0.001 0.000 0.257 300 I C 0.742 176.799 176.117 -0.100 0.000 1.184 300 I CA 1.189 62.398 61.300 -0.152 0.000 1.451 300 I CB -0.026 37.963 38.000 -0.018 0.000 1.089 300 I HN 0.526 nan 8.210 nan 0.000 0.441 301 S N 0.239 115.881 115.700 -0.097 0.000 2.410 301 S HA 0.502 4.972 4.470 -0.001 0.000 0.304 301 S C 1.028 175.572 174.600 -0.094 0.000 1.095 301 S CA -0.073 58.100 58.200 -0.045 0.000 1.089 301 S CB 1.484 64.703 63.200 0.031 0.000 0.968 301 S HN 0.387 nan 8.310 nan 0.000 0.480 302 A N 4.403 127.191 122.820 -0.053 0.000 2.070 302 A HA 0.104 4.424 4.320 -0.001 0.000 0.220 302 A C 1.979 179.547 177.584 -0.028 0.000 1.159 302 A CA 1.510 53.522 52.037 -0.042 0.000 0.656 302 A CB -0.900 18.092 19.000 -0.012 0.000 0.800 302 A HN 0.950 nan 8.150 nan 0.000 0.453 303 G N -0.762 108.028 108.800 -0.017 0.000 2.534 303 G HA2 0.106 4.066 3.960 -0.001 0.000 0.217 303 G HA3 0.106 4.066 3.960 -0.001 0.000 0.217 303 G C 1.019 175.909 174.900 -0.017 0.000 1.128 303 G CA 0.429 45.529 45.100 -0.000 0.000 0.784 303 G HN 0.454 nan 8.290 nan 0.000 0.542 304 L N 1.688 122.872 121.223 -0.066 0.000 2.783 304 L HA 0.176 4.515 4.340 -0.001 0.000 0.236 304 L C 1.348 178.186 176.870 -0.054 0.000 1.225 304 L CA -0.146 54.642 54.840 -0.086 0.000 1.026 304 L CB 0.343 42.276 42.059 -0.210 0.000 1.314 304 L HN 0.173 nan 8.230 nan 0.000 0.489 305 D N -0.233 120.156 120.400 -0.018 0.000 2.347 305 D HA -0.193 4.447 4.640 -0.001 0.000 0.215 305 D C 0.845 177.175 176.300 0.050 0.000 0.976 305 D CA -0.122 53.875 54.000 -0.005 0.000 0.884 305 D CB -0.102 40.695 40.800 -0.005 0.000 0.915 305 D HN 0.103 nan 8.370 nan 0.000 0.526 306 F N 3.694 123.605 119.950 -0.066 0.000 2.546 306 F HA 0.087 4.614 4.527 -0.001 0.000 0.388 306 F C -1.372 174.408 175.800 -0.034 0.000 1.051 306 F CA -2.395 55.569 58.000 -0.061 0.000 1.130 306 F CB 0.668 39.634 39.000 -0.056 0.000 1.044 306 F HN -0.136 nan 8.300 nan 0.000 0.553 307 P HA -0.055 nan 4.420 nan 0.000 0.251 307 P C 0.047 177.128 177.300 -0.366 0.000 1.251 307 P CA 0.624 63.523 63.100 -0.335 0.000 0.763 307 P CB 0.353 31.894 31.700 -0.264 0.000 1.067 308 S N -1.706 113.644 115.700 -0.583 0.000 3.144 308 S HA 0.656 5.125 4.470 -0.001 0.000 0.325 308 S C -1.450 173.195 174.600 0.074 0.000 1.161 308 S CA -0.579 57.467 58.200 -0.257 0.000 0.920 308 S CB 1.404 64.453 63.200 -0.252 0.000 1.340 308 S HN -0.119 nan 8.310 nan 0.000 0.681 309 V N 0.379 120.425 119.914 0.220 0.000 3.147 309 V HA 0.696 4.816 4.120 -0.001 0.000 0.299 309 V C 0.123 176.347 176.094 0.217 0.000 1.302 309 V CA 0.051 62.491 62.300 0.233 0.000 1.015 309 V CB 1.325 33.160 31.823 0.020 0.000 1.086 309 V HN 1.204 nan 8.190 nan 0.000 0.437 310 G N 5.107 114.023 108.800 0.193 0.000 2.391 310 G HA2 0.285 4.245 3.960 -0.001 0.000 0.234 310 G HA3 0.285 4.245 3.960 -0.001 0.000 0.234 310 G C -1.165 173.737 174.900 0.002 0.000 1.284 310 G CA 0.016 45.175 45.100 0.099 0.000 0.873 310 G HN 0.702 nan 8.290 nan 0.000 0.549 311 P HA -0.176 nan 4.420 nan 0.000 0.220 311 P C 1.362 178.575 177.300 -0.145 0.000 1.148 311 P CA 1.098 64.221 63.100 0.039 0.000 0.803 311 P CB 0.274 32.144 31.700 0.283 0.000 0.782 312 Q N -0.664 118.771 119.800 -0.609 0.000 2.224 312 Q HA -0.179 4.161 4.340 -0.001 0.000 0.203 312 Q C 2.027 177.857 176.000 -0.283 0.000 0.970 312 Q CA 1.248 56.563 55.803 -0.812 0.000 0.865 312 Q CB -0.407 27.561 28.738 -1.283 0.000 0.922 312 Q HN 0.380 nan 8.270 nan 0.000 0.445 313 H N -0.881 118.106 119.070 -0.138 0.000 2.363 313 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 313 H C 1.967 177.130 175.328 -0.276 0.000 1.074 313 H CA 1.243 57.239 56.048 -0.086 0.000 1.354 313 H CB 0.045 29.705 29.762 -0.170 0.000 1.397 313 H HN 0.399 nan 8.280 nan 0.000 0.516 314 A N 0.437 123.069 122.820 -0.312 0.000 1.940 314 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 314 A C 2.091 179.444 177.584 -0.385 0.000 1.176 314 A CA 1.728 53.364 52.037 -0.669 0.000 0.631 314 A CB -0.857 17.290 19.000 -1.422 0.000 0.814 314 A HN 0.586 nan 8.150 nan 0.000 0.446 315 Y N 0.279 120.517 120.300 -0.103 0.000 2.184 315 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 315 Y C 1.892 177.914 175.900 0.203 0.000 1.129 315 Y CA 1.499 59.776 58.100 0.295 0.000 1.144 315 Y CB -0.358 38.360 38.460 0.429 0.000 0.995 315 Y HN 0.188 nan 8.280 nan 0.000 0.513 316 L N 0.449 121.682 121.223 0.018 0.000 2.131 316 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 316 L C 2.222 179.121 176.870 0.048 0.000 1.092 316 L CA 1.779 56.616 54.840 -0.006 0.000 0.759 316 L CB -0.646 41.533 42.059 0.199 0.000 0.903 316 L HN 0.311 nan 8.230 nan 0.000 0.435 317 N N -0.175 118.599 118.700 0.123 0.000 2.171 317 N HA -0.180 4.560 4.740 -0.001 0.000 0.184 317 N C 2.063 177.599 175.510 0.044 0.000 1.021 317 N CA 1.530 54.667 53.050 0.145 0.000 0.854 317 N CB -0.047 38.455 38.487 0.024 0.000 0.994 317 N HN 0.301 nan 8.380 nan 0.000 0.426 318 S N 0.760 116.479 115.700 0.032 0.000 2.370 318 S HA -0.181 4.288 4.470 -0.001 0.000 0.226 318 S C 2.007 176.606 174.600 -0.003 0.000 1.033 318 S CA 1.391 59.638 58.200 0.078 0.000 1.011 318 S CB -1.030 62.324 63.200 0.256 0.000 0.852 318 S HN 0.581 nan 8.310 nan 0.000 0.457 319 I N -2.222 118.274 120.570 -0.123 0.000 3.684 319 I HA 0.487 4.657 4.170 -0.001 0.000 0.304 319 I C 1.547 177.623 176.117 -0.069 0.000 1.278 319 I CA 0.326 61.553 61.300 -0.122 0.000 1.272 319 I CB -0.771 37.078 38.000 -0.252 0.000 1.029 319 I HN 0.451 nan 8.210 nan 0.000 0.458 320 G N 2.425 111.199 108.800 -0.044 0.000 2.159 320 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.256 320 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.256 320 G C 0.980 175.855 174.900 -0.041 0.000 0.977 320 G CA 0.599 45.684 45.100 -0.025 0.000 0.652 320 G HN 0.508 nan 8.290 nan 0.000 0.531 321 R N 0.741 121.207 120.500 -0.056 0.000 2.115 321 R HA 0.534 4.873 4.340 -0.001 0.000 0.226 321 R C 1.346 177.583 176.300 -0.104 0.000 1.100 321 R CA 2.207 58.269 56.100 -0.064 0.000 0.980 321 R CB -0.244 30.027 30.300 -0.048 0.000 0.875 321 R HN 1.165 nan 8.270 nan 0.000 0.445 322 A N -0.063 122.713 122.820 -0.072 0.000 2.374 322 A HA 0.564 4.883 4.320 -0.001 0.000 0.317 322 A C -1.517 175.958 177.584 -0.181 0.000 1.094 322 A CA -0.879 51.036 52.037 -0.203 0.000 0.765 322 A CB 1.191 20.107 19.000 -0.141 0.000 1.268 322 A HN 0.267 nan 8.150 nan 0.000 0.438 323 D N 0.402 120.567 120.400 -0.392 0.000 2.248 323 D HA 0.530 5.170 4.640 -0.001 0.000 0.246 323 D C -1.550 174.437 176.300 -0.521 0.000 1.027 323 D CA 0.420 54.264 54.000 -0.259 0.000 0.853 323 D CB 1.554 42.253 40.800 -0.168 0.000 1.243 323 D HN 0.421 nan 8.370 nan 0.000 0.462 324 Y N 0.061 120.327 120.300 -0.058 0.000 2.409 324 Y HA 0.425 4.974 4.550 -0.000 0.000 0.343 324 Y C 0.483 176.331 175.900 -0.087 0.000 0.973 324 Y CA -0.877 57.182 58.100 -0.068 0.000 1.064 324 Y CB 1.871 40.300 38.460 -0.052 0.000 1.207 324 Y HN 0.139 nan 8.280 nan 0.000 0.452 325 V N -0.962 118.940 119.914 -0.020 0.000 3.156 325 V HA 0.961 5.081 4.120 -0.001 0.000 0.311 325 V C -0.514 175.588 176.094 0.013 0.000 1.208 325 V CA -1.046 61.228 62.300 -0.044 0.000 1.063 325 V CB 1.683 33.358 31.823 -0.246 0.000 1.098 325 V HN 0.744 nan 8.190 nan 0.000 0.452 326 S N 0.405 116.136 115.700 0.052 0.000 2.599 326 S HA 0.875 5.344 4.470 -0.001 0.000 0.287 326 S C -1.210 173.456 174.600 0.110 0.000 1.105 326 S CA -0.733 57.514 58.200 0.079 0.000 0.899 326 S CB 2.014 65.253 63.200 0.064 0.000 1.100 326 S HN 0.867 nan 8.310 nan 0.000 0.482 327 I N 2.519 123.186 120.570 0.162 0.000 2.533 327 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 327 I C 0.679 176.894 176.117 0.162 0.000 1.056 327 I CA -0.161 61.236 61.300 0.162 0.000 1.057 327 I CB 2.093 40.200 38.000 0.177 0.000 1.240 327 I HN 1.081 nan 8.210 nan 0.000 0.423 328 T N 0.745 115.348 114.554 0.082 0.000 2.788 328 T HA 0.195 4.545 4.350 -0.001 0.000 0.287 328 T C 0.894 175.608 174.700 0.024 0.000 1.007 328 T CA -0.410 61.740 62.100 0.082 0.000 1.005 328 T CB 1.173 70.088 68.868 0.079 0.000 1.012 328 T HN 0.447 nan 8.240 nan 0.000 0.530 329 D N 0.528 120.966 120.400 0.064 0.000 2.116 329 D HA -0.102 4.537 4.640 -0.001 0.000 0.193 329 D C 1.716 178.013 176.300 -0.005 0.000 0.998 329 D CA 1.372 55.388 54.000 0.027 0.000 0.836 329 D CB -0.358 40.501 40.800 0.099 0.000 0.951 329 D HN 0.604 nan 8.370 nan 0.000 0.449 330 D N 0.479 120.902 120.400 0.038 0.000 2.144 330 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 330 D C 1.968 178.267 176.300 -0.001 0.000 0.984 330 D CA 0.698 54.714 54.000 0.027 0.000 0.834 330 D CB -0.204 40.624 40.800 0.047 0.000 0.955 330 D HN 0.388 nan 8.370 nan 0.000 0.465 331 E N 0.425 120.616 120.200 -0.015 0.000 2.106 331 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 331 E C 2.048 178.608 176.600 -0.067 0.000 0.984 331 E CA 0.946 57.332 56.400 -0.024 0.000 0.806 331 E CB -0.009 29.685 29.700 -0.011 0.000 0.750 331 E HN 0.188 nan 8.360 nan 0.000 0.458 332 A N 0.945 123.659 122.820 -0.177 0.000 1.930 332 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 332 A C 2.141 179.688 177.584 -0.062 0.000 1.175 332 A CA 0.794 52.674 52.037 -0.261 0.000 0.627 332 A CB -0.452 18.102 19.000 -0.742 0.000 0.815 332 A HN 0.121 nan 8.150 nan 0.000 0.443 333 L N -0.656 120.541 121.223 -0.043 0.000 2.056 333 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 333 L C 2.752 179.680 176.870 0.097 0.000 1.078 333 L CA 1.576 56.424 54.840 0.013 0.000 0.749 333 L CB -0.361 41.690 42.059 -0.013 0.000 0.901 333 L HN 0.493 nan 8.230 nan 0.000 0.433 334 E N 0.648 120.883 120.200 0.058 0.000 2.072 334 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 334 E C 2.128 178.780 176.600 0.087 0.000 0.985 334 E CA 1.372 57.813 56.400 0.069 0.000 0.801 334 E CB 0.121 29.844 29.700 0.038 0.000 0.750 334 E HN 0.424 nan 8.360 nan 0.000 0.452 335 A N 0.623 123.486 122.820 0.072 0.000 1.933 335 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 335 A C 2.077 179.722 177.584 0.102 0.000 1.175 335 A CA 1.236 53.313 52.037 0.067 0.000 0.628 335 A CB -0.926 18.100 19.000 0.043 0.000 0.814 335 A HN 0.425 nan 8.150 nan 0.000 0.444 336 F N 0.889 120.837 119.950 -0.004 0.000 2.069 336 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 336 F C 2.184 177.990 175.800 0.011 0.000 1.113 336 F CA 2.267 60.272 58.000 0.008 0.000 1.214 336 F CB -0.142 38.862 39.000 0.006 0.000 0.978 336 F HN 0.106 nan 8.300 nan 0.000 0.474 337 K N -0.595 119.965 120.400 0.267 0.000 2.097 337 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 337 K C 2.007 178.616 176.600 0.015 0.000 1.050 337 K CA 1.775 58.140 56.287 0.131 0.000 0.938 337 K CB -0.599 31.989 32.500 0.147 0.000 0.718 337 K HN 0.271 nan 8.250 nan 0.000 0.442 338 T N 2.097 116.688 114.554 0.062 0.000 2.708 338 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 338 T C 1.771 176.531 174.700 0.101 0.000 1.037 338 T CA 1.043 63.223 62.100 0.134 0.000 1.146 338 T CB -0.194 68.748 68.868 0.124 0.000 0.865 338 T HN 0.060 nan 8.240 nan 0.000 0.435 339 L N 0.716 121.931 121.223 -0.013 0.000 2.046 339 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 339 L C 2.569 179.368 176.870 -0.117 0.000 1.077 339 L CA 1.504 56.309 54.840 -0.058 0.000 0.747 339 L CB -0.831 41.163 42.059 -0.108 0.000 0.896 339 L HN 0.336 nan 8.230 nan 0.000 0.432 340 C N -0.810 118.360 119.300 -0.216 0.000 2.413 340 C HA -0.165 4.294 4.460 -0.001 0.000 0.276 340 C C 2.898 177.792 174.990 -0.160 0.000 1.236 340 C CA 1.155 60.044 59.018 -0.216 0.000 1.735 340 C CB -1.014 26.574 27.740 -0.254 0.000 2.031 340 C HN 0.575 nan 8.230 nan 0.000 0.474 341 R N 0.032 120.416 120.500 -0.193 0.000 2.090 341 R HA -0.034 4.306 4.340 -0.001 0.000 0.228 341 R C 2.033 178.096 176.300 -0.395 0.000 1.110 341 R CA 1.588 57.502 56.100 -0.312 0.000 0.973 341 R CB -0.594 29.444 30.300 -0.437 0.000 0.869 341 R HN 0.653 nan 8.270 nan 0.000 0.440 342 H N -0.927 118.111 119.070 -0.054 0.000 2.582 342 H HA 0.238 4.794 4.556 -0.001 0.000 0.269 342 H C 0.520 175.817 175.328 -0.051 0.000 0.962 342 H CA 0.514 56.533 56.048 -0.048 0.000 1.230 342 H CB 0.886 30.620 29.762 -0.045 0.000 1.445 342 H HN 0.213 nan 8.280 nan 0.000 0.528 343 E N -0.266 119.950 120.200 0.028 0.000 2.641 343 E HA 0.142 4.492 4.350 -0.001 0.000 0.224 343 E C 1.024 177.605 176.600 -0.032 0.000 0.951 343 E CA 0.316 56.714 56.400 -0.003 0.000 1.102 343 E CB 1.185 30.880 29.700 -0.009 0.000 1.091 343 E HN 0.446 nan 8.360 nan 0.000 0.507 344 G N 2.335 111.102 108.800 -0.055 0.000 2.249 344 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.273 344 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.273 344 G C 0.169 175.032 174.900 -0.062 0.000 1.036 344 G CA 0.603 45.667 45.100 -0.060 0.000 0.824 344 G HN 0.249 nan 8.290 nan 0.000 0.504 345 I N -0.016 120.504 120.570 -0.083 0.000 2.466 345 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 345 I C 0.307 176.329 176.117 -0.158 0.000 1.026 345 I CA -1.095 60.154 61.300 -0.085 0.000 1.078 345 I CB 1.872 39.838 38.000 -0.058 0.000 1.249 345 I HN -0.055 nan 8.210 nan 0.000 0.429 346 I N 8.403 128.882 120.570 -0.152 0.000 2.291 346 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 346 I C -2.158 173.863 176.117 -0.161 0.000 1.050 346 I CA -1.688 59.453 61.300 -0.265 0.000 1.245 346 I CB 0.785 38.708 38.000 -0.127 0.000 1.405 346 I HN 0.239 nan 8.210 nan 0.000 0.478 347 P HA 0.252 nan 4.420 nan 0.000 0.281 347 P C -0.500 176.920 177.300 0.200 0.000 1.249 347 P CA -0.407 62.689 63.100 -0.006 0.000 0.810 347 P CB 1.452 33.142 31.700 -0.016 0.000 1.008 348 A N 2.856 125.791 122.820 0.191 0.000 2.445 348 A HA 0.101 4.421 4.320 -0.001 0.000 0.242 348 A C 1.696 179.438 177.584 0.265 0.000 1.075 348 A CA -0.295 51.875 52.037 0.223 0.000 0.777 348 A CB -0.636 18.453 19.000 0.149 0.000 1.013 348 A HN 0.650 nan 8.150 nan 0.000 0.493 349 L N 0.743 122.104 121.223 0.230 0.000 2.265 349 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 349 L C 2.200 179.229 176.870 0.264 0.000 1.117 349 L CA 1.397 56.356 54.840 0.199 0.000 0.782 349 L CB -0.377 41.723 42.059 0.070 0.000 0.914 349 L HN 0.848 nan 8.230 nan 0.000 0.441 350 E N -0.296 120.017 120.200 0.187 0.000 2.028 350 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 350 E C 2.302 179.013 176.600 0.184 0.000 0.988 350 E CA 1.539 58.023 56.400 0.140 0.000 0.799 350 E CB -0.218 29.520 29.700 0.063 0.000 0.755 350 E HN 0.261 nan 8.360 nan 0.000 0.447 351 S N 0.509 116.296 115.700 0.145 0.000 2.400 351 S HA -0.146 4.324 4.470 -0.001 0.000 0.232 351 S C 2.044 176.731 174.600 0.145 0.000 1.025 351 S CA 1.076 59.345 58.200 0.116 0.000 0.993 351 S CB -0.311 62.944 63.200 0.092 0.000 0.808 351 S HN 0.117 nan 8.310 nan 0.000 0.478 352 S N 0.863 116.674 115.700 0.184 0.000 2.419 352 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 352 S C 1.542 176.195 174.600 0.087 0.000 1.019 352 S CA 1.197 59.483 58.200 0.143 0.000 0.982 352 S CB -0.344 62.970 63.200 0.191 0.000 0.789 352 S HN 0.605 nan 8.310 nan 0.000 0.490 353 H N 1.239 120.350 119.070 0.069 0.000 2.357 353 H HA 0.157 4.713 4.556 -0.000 0.000 0.301 353 H C 2.324 177.696 175.328 0.072 0.000 1.082 353 H CA 1.290 57.373 56.048 0.060 0.000 1.342 353 H CB -0.419 29.363 29.762 0.033 0.000 1.389 353 H HN 0.404 nan 8.280 nan 0.000 0.511 354 A N 0.615 123.547 122.820 0.186 0.000 1.877 354 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 354 A C 2.258 179.917 177.584 0.126 0.000 1.186 354 A CA 1.487 53.604 52.037 0.133 0.000 0.620 354 A CB -0.809 18.243 19.000 0.086 0.000 0.822 354 A HN 0.341 nan 8.150 nan 0.000 0.443 355 L N -0.040 121.241 121.223 0.096 0.000 2.012 355 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 355 L C 2.667 179.571 176.870 0.056 0.000 1.073 355 L CA 2.305 57.184 54.840 0.066 0.000 0.748 355 L CB -0.901 41.189 42.059 0.050 0.000 0.891 355 L HN 0.357 nan 8.230 nan 0.000 0.431 356 A N -1.443 121.412 122.820 0.059 0.000 1.940 356 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 356 A C 2.295 179.910 177.584 0.052 0.000 1.176 356 A CA 1.968 54.028 52.037 0.037 0.000 0.631 356 A CB -1.074 17.931 19.000 0.008 0.000 0.814 356 A HN 0.743 nan 8.150 nan 0.000 0.446 357 H N -0.337 118.747 119.070 0.023 0.000 2.389 357 H HA 0.142 4.698 4.556 -0.000 0.000 0.299 357 H C 2.162 177.495 175.328 0.009 0.000 1.081 357 H CA 1.580 57.641 56.048 0.021 0.000 1.345 357 H CB -0.209 29.572 29.762 0.031 0.000 1.393 357 H HN 0.391 nan 8.280 nan 0.000 0.520 358 A N 0.681 123.504 122.820 0.004 0.000 1.902 358 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 358 A C 2.472 180.001 177.584 -0.091 0.000 1.181 358 A CA 1.484 53.495 52.037 -0.042 0.000 0.623 358 A CB -0.893 18.117 19.000 0.018 0.000 0.818 358 A HN 0.476 nan 8.150 nan 0.000 0.443 359 L N -0.696 120.489 121.223 -0.064 0.000 2.079 359 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 359 L C 2.659 179.470 176.870 -0.097 0.000 1.081 359 L CA 1.995 56.795 54.840 -0.066 0.000 0.752 359 L CB -0.462 41.573 42.059 -0.040 0.000 0.896 359 L HN 0.487 nan 8.230 nan 0.000 0.433 360 K N 0.383 120.698 120.400 -0.141 0.000 2.057 360 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 360 K C 2.210 178.696 176.600 -0.191 0.000 1.050 360 K CA 1.308 57.497 56.287 -0.163 0.000 0.935 360 K CB -0.031 32.347 32.500 -0.202 0.000 0.715 360 K HN 0.179 nan 8.250 nan 0.000 0.439 361 M N 0.384 119.821 119.600 -0.271 0.000 2.149 361 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 361 M C 2.414 178.648 176.300 -0.110 0.000 1.064 361 M CA 1.705 56.889 55.300 -0.194 0.000 1.102 361 M CB -0.244 32.247 32.600 -0.182 0.000 1.369 361 M HN 0.330 nan 8.290 nan 0.000 0.408 362 M N 0.214 119.755 119.600 -0.098 0.000 2.081 362 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 362 M C 2.182 178.443 176.300 -0.064 0.000 1.075 362 M CA 1.823 57.081 55.300 -0.071 0.000 1.133 362 M CB -0.111 32.448 32.600 -0.068 0.000 1.330 362 M HN 0.063 nan 8.290 nan 0.000 0.414 363 R N 0.072 120.531 120.500 -0.068 0.000 2.096 363 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 363 R C 1.997 178.269 176.300 -0.048 0.000 1.127 363 R CA 1.746 57.812 56.100 -0.056 0.000 0.968 363 R CB -0.359 29.909 30.300 -0.053 0.000 0.861 363 R HN 0.578 nan 8.270 nan 0.000 0.440 364 E N 0.392 120.559 120.200 -0.055 0.000 2.150 364 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 364 E C 0.265 176.844 176.600 -0.036 0.000 0.985 364 E CA 0.835 57.209 56.400 -0.043 0.000 0.814 364 E CB 0.281 29.953 29.700 -0.048 0.000 0.752 364 E HN 0.359 nan 8.360 nan 0.000 0.466 365 Q N -0.105 119.671 119.800 -0.040 0.000 3.230 365 Q HA 0.123 4.463 4.340 -0.001 0.000 0.303 365 Q C -2.172 173.808 176.000 -0.034 0.000 0.884 365 Q CA -1.163 54.621 55.803 -0.032 0.000 0.859 365 Q CB 1.390 30.110 28.738 -0.030 0.000 1.432 365 Q HN 0.083 nan 8.270 nan 0.000 0.403 366 P HA -0.162 nan 4.420 nan 0.000 0.223 366 P C 0.323 177.605 177.300 -0.029 0.000 1.144 366 P CA 1.203 64.282 63.100 -0.035 0.000 0.783 366 P CB 0.553 32.233 31.700 -0.034 0.000 0.771 367 E N -0.635 119.551 120.200 -0.025 0.000 2.481 367 E HA 0.100 4.449 4.350 -0.001 0.000 0.198 367 E C 0.652 177.240 176.600 -0.019 0.000 1.027 367 E CA -0.027 56.361 56.400 -0.020 0.000 0.900 367 E CB -0.160 29.530 29.700 -0.017 0.000 0.993 367 E HN 0.222 nan 8.360 nan 0.000 0.482 368 K N 1.718 122.105 120.400 -0.022 0.000 2.312 368 K HA 0.063 4.382 4.320 -0.001 0.000 0.287 368 K C -0.336 176.253 176.600 -0.019 0.000 1.062 368 K CA -0.185 56.090 56.287 -0.020 0.000 0.934 368 K CB 0.504 32.990 32.500 -0.023 0.000 1.027 368 K HN -0.051 nan 8.250 nan 0.000 0.478 369 E N 4.883 125.074 120.200 -0.014 0.000 2.217 369 E HA -0.022 4.328 4.350 -0.001 0.000 0.279 369 E C -1.140 175.453 176.600 -0.011 0.000 1.068 369 E CA -0.121 56.272 56.400 -0.011 0.000 0.882 369 E CB 0.546 30.242 29.700 -0.007 0.000 1.039 369 E HN 0.603 nan 8.360 nan 0.000 0.418 370 Q N 3.648 123.442 119.800 -0.009 0.000 2.353 370 Q HA 0.377 4.717 4.340 -0.001 0.000 0.275 370 Q C -1.695 174.307 176.000 0.004 0.000 1.029 370 Q CA -1.085 54.713 55.803 -0.008 0.000 0.848 370 Q CB 1.232 29.959 28.738 -0.018 0.000 1.390 370 Q HN 0.455 nan 8.270 nan 0.000 0.401 371 L N 3.531 124.760 121.223 0.010 0.000 2.295 371 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 371 L C -1.788 175.097 176.870 0.025 0.000 1.018 371 L CA -0.364 54.501 54.840 0.041 0.000 0.841 371 L CB 0.947 43.033 42.059 0.044 0.000 1.218 371 L HN 0.723 nan 8.230 nan 0.000 0.424 372 L N 5.231 126.484 121.223 0.050 0.000 2.330 372 L HA 0.760 5.099 4.340 -0.001 0.000 0.271 372 L C -0.797 176.124 176.870 0.084 0.000 1.013 372 L CA -1.129 53.731 54.840 0.033 0.000 0.816 372 L CB 2.138 44.209 42.059 0.020 0.000 1.287 372 L HN 0.199 nan 8.230 nan 0.000 0.435 373 V N 2.480 122.421 119.914 0.046 0.000 2.531 373 V HA 0.394 4.514 4.120 -0.001 0.000 0.301 373 V C -0.276 175.859 176.094 0.069 0.000 1.034 373 V CA -0.610 61.738 62.300 0.080 0.000 0.865 373 V CB 2.369 34.214 31.823 0.037 0.000 0.995 373 V HN 0.423 nan 8.190 nan 0.000 0.424 374 V N 3.907 123.871 119.914 0.084 0.000 2.435 374 V HA 0.379 4.499 4.120 -0.001 0.000 0.290 374 V C 0.162 176.298 176.094 0.070 0.000 1.030 374 V CA -0.701 61.643 62.300 0.073 0.000 0.881 374 V CB 1.893 33.754 31.823 0.064 0.000 0.983 374 V HN 0.896 nan 8.190 nan 0.000 0.445 375 N N 4.082 122.816 118.700 0.056 0.000 2.402 375 N HA 0.143 4.883 4.740 -0.001 0.000 0.252 375 N C -0.570 174.953 175.510 0.021 0.000 1.118 375 N CA -0.280 52.791 53.050 0.035 0.000 0.945 375 N CB 0.737 39.221 38.487 -0.006 0.000 1.147 375 N HN 0.555 nan 8.380 nan 0.000 0.495 376 L N 3.982 125.227 121.223 0.037 0.000 2.395 376 L HA 0.164 4.503 4.340 -0.001 0.000 0.268 376 L C 1.449 178.341 176.870 0.036 0.000 1.223 376 L CA 0.205 55.068 54.840 0.039 0.000 1.093 376 L CB -0.652 41.433 42.059 0.043 0.000 1.349 376 L HN 0.692 nan 8.230 nan 0.000 0.427 377 S N 1.319 117.023 115.700 0.007 0.000 2.402 377 S HA 0.039 4.508 4.470 -0.001 0.000 0.233 377 S C 0.936 175.616 174.600 0.133 0.000 1.030 377 S CA 0.654 58.855 58.200 0.002 0.000 1.003 377 S CB -0.450 62.665 63.200 -0.141 0.000 0.813 377 S HN 0.699 nan 8.310 nan 0.000 0.477 378 G N 0.558 109.423 108.800 0.107 0.000 2.608 378 G HA2 0.574 4.533 3.960 -0.001 0.000 0.291 378 G HA3 0.574 4.533 3.960 -0.001 0.000 0.291 378 G C -1.389 173.564 174.900 0.089 0.000 1.425 378 G CA -1.292 43.874 45.100 0.110 0.000 0.787 378 G HN 0.503 nan 8.290 nan 0.000 0.484 379 R N -1.029 119.518 120.500 0.079 0.000 2.500 379 R HA 0.650 4.989 4.340 -0.001 0.000 0.277 379 R C 0.525 176.894 176.300 0.116 0.000 1.026 379 R CA -0.185 55.961 56.100 0.076 0.000 1.058 379 R CB 1.558 31.890 30.300 0.054 0.000 1.078 379 R HN 0.678 nan 8.270 nan 0.000 0.509 380 G N 0.742 109.634 108.800 0.153 0.000 3.820 380 G HA2 0.000 3.960 3.960 -0.001 0.000 0.293 380 G HA3 0.000 3.960 3.960 -0.001 0.000 0.293 380 G C 0.116 175.175 174.900 0.264 0.000 1.152 380 G CA -0.380 44.883 45.100 0.271 0.000 0.921 380 G HN 0.694 nan 8.290 nan 0.000 0.544 381 D N 1.747 122.249 120.400 0.170 0.000 2.144 381 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 381 D C 2.433 178.840 176.300 0.179 0.000 0.984 381 D CA 1.036 55.134 54.000 0.164 0.000 0.834 381 D CB 0.140 41.007 40.800 0.113 0.000 0.955 381 D HN 0.612 nan 8.370 nan 0.000 0.465 382 K N 0.660 121.144 120.400 0.139 0.000 2.360 382 K HA -0.117 4.203 4.320 -0.001 0.000 0.201 382 K C 0.689 177.364 176.600 0.125 0.000 1.046 382 K CA 1.161 57.512 56.287 0.107 0.000 0.945 382 K CB 0.131 32.672 32.500 0.068 0.000 0.750 382 K HN -0.023 nan 8.250 nan 0.000 0.464 383 D N 0.761 121.254 120.400 0.155 0.000 2.349 383 D HA 0.066 4.705 4.640 -0.001 0.000 0.214 383 D C 1.644 177.999 176.300 0.093 0.000 1.063 383 D CA -0.007 54.045 54.000 0.086 0.000 0.847 383 D CB 0.277 41.080 40.800 0.005 0.000 0.933 383 D HN 0.130 nan 8.370 nan 0.000 0.513 384 I N 0.638 121.344 120.570 0.226 0.000 2.194 384 I HA -0.263 3.907 4.170 -0.001 0.000 0.246 384 I C 2.042 178.276 176.117 0.194 0.000 1.093 384 I CA 1.149 62.586 61.300 0.227 0.000 1.355 384 I CB -0.956 37.189 38.000 0.242 0.000 1.046 384 I HN -0.052 nan 8.210 nan 0.000 0.413 385 F N 1.361 121.340 119.950 0.049 0.000 2.084 385 F HA -0.154 4.372 4.527 -0.000 0.000 0.296 385 F C 2.767 178.585 175.800 0.030 0.000 1.111 385 F CA 1.680 59.695 58.000 0.025 0.000 1.224 385 F CB -1.407 37.585 39.000 -0.014 0.000 0.991 385 F HN -0.003 nan 8.300 nan 0.000 0.471 386 T N 0.016 114.691 114.554 0.201 0.000 2.624 386 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 386 T C 2.218 176.929 174.700 0.020 0.000 1.041 386 T CA 1.867 64.016 62.100 0.081 0.000 1.159 386 T CB -0.756 68.123 68.868 0.018 0.000 0.863 386 T HN 0.026 nan 8.240 nan 0.000 0.434 387 V N 1.108 120.981 119.914 -0.067 0.000 2.407 387 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 387 V C 2.362 178.453 176.094 -0.006 0.000 1.055 387 V CA 1.657 63.876 62.300 -0.136 0.000 1.049 387 V CB -0.764 30.844 31.823 -0.359 0.000 0.662 387 V HN 0.590 nan 8.190 nan 0.000 0.455 388 H N 1.197 120.231 119.070 -0.059 0.000 2.265 388 H HA -0.203 4.353 4.556 -0.001 0.000 0.295 388 H C 2.192 177.497 175.328 -0.039 0.000 1.084 388 H CA 2.404 58.416 56.048 -0.061 0.000 1.261 388 H CB -0.359 29.324 29.762 -0.132 0.000 1.360 388 H HN 0.472 nan 8.280 nan 0.000 0.487 389 D N 0.550 121.081 120.400 0.219 0.000 2.116 389 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 389 D C 2.548 178.898 176.300 0.083 0.000 0.998 389 D CA 1.480 55.567 54.000 0.144 0.000 0.836 389 D CB -0.405 40.453 40.800 0.097 0.000 0.951 389 D HN 0.467 nan 8.370 nan 0.000 0.449 390 I N 1.102 121.704 120.570 0.054 0.000 2.208 390 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 390 I C 1.454 177.580 176.117 0.015 0.000 1.097 390 I CA 0.460 61.778 61.300 0.031 0.000 1.363 390 I CB -0.329 37.682 38.000 0.017 0.000 1.051 390 I HN -0.072 nan 8.210 nan 0.000 0.413 391 L N 1.123 122.343 121.223 -0.005 0.000 2.474 391 L HA 0.259 4.599 4.340 -0.001 0.000 0.259 391 L C 0.691 177.545 176.870 -0.028 0.000 1.232 391 L CA 0.260 55.084 54.840 -0.027 0.000 0.821 391 L CB -0.103 41.919 42.059 -0.063 0.000 1.108 391 L HN 0.364 nan 8.230 nan 0.000 0.495 392 K N 0.000 120.382 120.400 -0.030 0.000 2.780 392 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 392 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 392 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543