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 2wyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN AGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAINPHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 D N -0.556 119.808 120.400 -0.058 0.000 2.123 2 D HA -0.046 4.607 4.640 0.022 0.000 0.196 2 D C -0.230 175.806 176.300 -0.440 0.000 0.992 2 D CA 2.406 56.250 54.000 -0.261 0.000 0.833 2 D CB -0.158 40.463 40.800 -0.298 0.000 0.954 2 D HN 0.466 nan 8.370 nan 0.000 0.455 3 Y N 0.673 120.990 120.300 0.029 0.000 2.526 3 Y HA 0.262 4.825 4.550 0.021 0.000 0.328 3 Y C -0.469 175.467 175.900 0.059 0.000 0.995 3 Y CA -0.973 57.151 58.100 0.041 0.000 1.304 3 Y CB 1.072 39.560 38.460 0.046 0.000 1.096 3 Y HN -0.314 nan 8.280 nan 0.000 0.499 4 D N 5.105 125.596 120.400 0.153 0.000 2.453 4 D HA 0.282 4.935 4.640 0.022 0.000 0.223 4 D C -0.157 176.246 176.300 0.173 0.000 1.183 4 D CA 0.288 54.373 54.000 0.141 0.000 0.933 4 D CB 0.673 41.531 40.800 0.096 0.000 1.038 4 D HN 0.483 nan 8.370 nan 0.000 0.513 5 L N 1.272 122.627 121.223 0.220 0.000 2.358 5 L HA 0.530 4.884 4.340 0.022 0.000 0.268 5 L C 0.593 177.654 176.870 0.319 0.000 1.032 5 L CA -0.904 54.086 54.840 0.250 0.000 0.805 5 L CB 1.342 43.598 42.059 0.328 0.000 1.253 5 L HN -0.099 nan 8.230 nan 0.000 0.452 6 K N 1.077 121.674 120.400 0.329 0.000 2.427 6 K HA 0.495 4.829 4.320 0.022 0.000 0.252 6 K C -1.673 175.223 176.600 0.493 0.000 0.931 6 K CA -0.536 56.000 56.287 0.416 0.000 0.793 6 K CB 2.666 35.259 32.500 0.155 0.000 1.211 6 K HN 0.205 nan 8.250 nan 0.000 0.426 7 F N 1.614 121.814 119.950 0.415 0.000 2.445 7 F HA 0.476 5.015 4.527 0.020 0.000 0.348 7 F C -0.071 175.890 175.800 0.269 0.000 1.125 7 F CA -0.968 57.219 58.000 0.311 0.000 0.983 7 F CB 1.347 40.470 39.000 0.204 0.000 1.198 7 F HN 0.601 nan 8.300 nan 0.000 0.436 8 G N 6.868 116.008 108.800 0.567 0.000 2.389 8 G HA2 0.658 4.631 3.960 0.022 0.000 0.317 8 G HA3 0.658 4.631 3.960 0.022 0.000 0.317 8 G C -1.077 174.073 174.900 0.417 0.000 1.137 8 G CA -0.788 44.569 45.100 0.428 0.000 0.870 8 G HN 0.746 nan 8.290 nan 0.000 0.496 9 M N 0.526 120.333 119.600 0.344 0.000 2.534 9 M HA 0.401 4.894 4.480 0.022 0.000 0.280 9 M C -0.625 175.840 176.300 0.275 0.000 1.217 9 M CA -1.070 54.438 55.300 0.347 0.000 0.893 9 M CB 1.731 34.586 32.600 0.425 0.000 1.730 9 M HN 0.246 nan 8.290 nan 0.000 0.483 10 N N 0.916 119.763 118.700 0.247 0.000 2.216 10 N HA 0.098 4.851 4.740 0.022 0.000 0.183 10 N C 0.725 176.426 175.510 0.318 0.000 1.017 10 N CA 1.244 54.445 53.050 0.250 0.000 0.861 10 N CB -0.173 38.414 38.487 0.165 0.000 0.986 10 N HN 0.809 nan 8.380 nan 0.000 0.428 11 A N 0.461 123.433 122.820 0.254 0.000 2.483 11 A HA 0.481 4.815 4.320 0.022 0.000 0.238 11 A C 0.994 178.684 177.584 0.177 0.000 1.070 11 A CA 0.288 52.474 52.037 0.249 0.000 0.770 11 A CB -0.063 19.027 19.000 0.150 0.000 1.008 11 A HN 0.243 nan 8.150 nan 0.000 0.497 12 G N -0.642 108.211 108.800 0.088 0.000 2.537 12 G HA2 0.414 4.388 3.960 0.022 0.000 0.297 12 G HA3 0.414 4.388 3.960 0.022 0.000 0.297 12 G C 1.032 175.773 174.900 -0.265 0.000 1.310 12 G CA 0.429 45.482 45.100 -0.079 0.000 1.027 12 G HN 1.198 nan 8.290 nan 0.000 0.505 13 T N -2.737 111.525 114.554 -0.486 0.000 3.072 13 T HA -0.028 4.336 4.350 0.022 0.000 0.266 13 T C 1.741 176.177 174.700 -0.440 0.000 1.127 13 T CA 1.399 62.960 62.100 -0.898 0.000 1.107 13 T CB 0.037 68.466 68.868 -0.731 0.000 0.910 13 T HN 0.183 nan 8.240 nan 0.000 0.513 14 S N 1.592 117.149 115.700 -0.238 0.000 2.577 14 S HA 0.262 4.745 4.470 0.022 0.000 0.219 14 S C 0.910 175.442 174.600 -0.113 0.000 0.962 14 S CA -0.299 57.815 58.200 -0.143 0.000 0.921 14 S CB -0.043 63.080 63.200 -0.129 0.000 0.789 14 S HN 0.808 nan 8.310 nan 0.000 0.497 15 S N 1.412 117.062 115.700 -0.083 0.000 2.646 15 S HA 0.365 4.848 4.470 0.022 0.000 0.276 15 S C 0.862 175.393 174.600 -0.114 0.000 1.222 15 S CA -0.714 57.437 58.200 -0.082 0.000 1.014 15 S CB 0.651 63.843 63.200 -0.013 0.000 0.991 15 S HN 0.073 nan 8.310 nan 0.000 0.533 16 N N 1.529 120.062 118.700 -0.278 0.000 2.120 16 N HA -0.097 4.656 4.740 0.022 0.000 0.188 16 N C 1.480 176.787 175.510 -0.339 0.000 1.024 16 N CA 1.629 54.429 53.050 -0.416 0.000 0.852 16 N CB -0.699 37.263 38.487 -0.875 0.000 1.003 16 N HN 0.765 nan 8.380 nan 0.000 0.424 17 E N -0.028 120.004 120.200 -0.280 0.000 2.070 17 E HA -0.198 4.165 4.350 0.022 0.000 0.197 17 E C 1.776 178.388 176.600 0.020 0.000 1.004 17 E CA 1.061 57.287 56.400 -0.289 0.000 0.805 17 E CB -0.405 29.131 29.700 -0.273 0.000 0.744 17 E HN 0.463 nan 8.360 nan 0.000 0.451 18 Y N 1.265 121.532 120.300 -0.054 0.000 2.181 18 Y HA -0.224 4.340 4.550 0.023 0.000 0.288 18 Y C 2.222 178.115 175.900 -0.013 0.000 1.146 18 Y CA 1.857 59.940 58.100 -0.028 0.000 1.164 18 Y CB 0.063 38.501 38.460 -0.036 0.000 0.982 18 Y HN -0.121 nan 8.280 nan 0.000 0.515 19 K N -0.116 120.342 120.400 0.096 0.000 2.057 19 K HA -0.162 4.172 4.320 0.022 0.000 0.207 19 K C 2.222 178.915 176.600 0.154 0.000 1.049 19 K CA 1.216 57.559 56.287 0.092 0.000 0.931 19 K CB -0.374 32.181 32.500 0.092 0.000 0.714 19 K HN 0.367 nan 8.250 nan 0.000 0.440 20 A N 0.804 123.720 122.820 0.161 0.000 1.930 20 A HA -0.054 4.279 4.320 0.022 0.000 0.217 20 A C 2.281 180.060 177.584 0.324 0.000 1.175 20 A CA 1.684 53.937 52.037 0.360 0.000 0.627 20 A CB -0.724 18.500 19.000 0.373 0.000 0.815 20 A HN 0.454 nan 8.150 nan 0.000 0.443 21 A N -0.198 122.708 122.820 0.145 0.000 1.972 21 A HA -0.159 4.174 4.320 0.022 0.000 0.219 21 A C 1.901 179.449 177.584 -0.060 0.000 1.169 21 A CA 1.607 53.613 52.037 -0.051 0.000 0.635 21 A CB -0.468 18.190 19.000 -0.570 0.000 0.810 21 A HN 0.640 nan 8.150 nan 0.000 0.446 22 E N -0.921 119.170 120.200 -0.181 0.000 2.051 22 E HA -0.215 4.148 4.350 0.022 0.000 0.192 22 E C 2.058 178.633 176.600 -0.042 0.000 0.991 22 E CA 1.377 57.670 56.400 -0.178 0.000 0.799 22 E CB -0.269 29.305 29.700 -0.210 0.000 0.748 22 E HN 0.747 nan 8.360 nan 0.000 0.449 23 M N 0.423 120.041 119.600 0.029 0.000 2.080 23 M HA -0.208 4.285 4.480 0.022 0.000 0.260 23 M C 2.187 178.536 176.300 0.082 0.000 1.068 23 M CA 1.536 56.847 55.300 0.018 0.000 1.109 23 M CB -0.191 32.406 32.600 -0.006 0.000 1.342 23 M HN 0.124 nan 8.290 nan 0.000 0.405 24 F N 1.194 121.153 119.950 0.015 0.000 2.095 24 F HA -0.179 4.361 4.527 0.021 0.000 0.298 24 F C 2.257 178.039 175.800 -0.030 0.000 1.104 24 F CA 1.972 59.981 58.000 0.016 0.000 1.232 24 F CB -0.911 38.164 39.000 0.125 0.000 0.987 24 F HN 0.226 nan 8.300 nan 0.000 0.475 25 A N 0.007 122.756 122.820 -0.118 0.000 1.933 25 A HA -0.225 4.109 4.320 0.022 0.000 0.218 25 A C 2.334 179.809 177.584 -0.182 0.000 1.175 25 A CA 1.861 53.757 52.037 -0.234 0.000 0.628 25 A CB -0.853 18.085 19.000 -0.103 0.000 0.814 25 A HN 0.514 nan 8.150 nan 0.000 0.444 26 K N -0.307 120.024 120.400 -0.116 0.000 2.057 26 K HA -0.167 4.167 4.320 0.022 0.000 0.206 26 K C 2.075 178.616 176.600 -0.099 0.000 1.050 26 K CA 1.538 57.771 56.287 -0.091 0.000 0.935 26 K CB -0.160 32.298 32.500 -0.071 0.000 0.715 26 K HN 0.614 nan 8.250 nan 0.000 0.439 27 E N 0.066 120.201 120.200 -0.107 0.000 2.072 27 E HA -0.146 4.217 4.350 0.022 0.000 0.191 27 E C 1.826 178.349 176.600 -0.128 0.000 0.985 27 E CA 1.124 57.467 56.400 -0.095 0.000 0.801 27 E CB 0.164 29.827 29.700 -0.062 0.000 0.750 27 E HN 0.125 nan 8.360 nan 0.000 0.452 28 V N 1.501 121.275 119.914 -0.232 0.000 2.343 28 V HA -0.258 3.875 4.120 0.022 0.000 0.247 28 V C 2.515 178.528 176.094 -0.135 0.000 1.051 28 V CA 2.144 64.302 62.300 -0.238 0.000 1.036 28 V CB -0.538 31.017 31.823 -0.445 0.000 0.654 28 V HN 0.282 nan 8.190 nan 0.000 0.451 29 K N 0.150 120.478 120.400 -0.119 0.000 2.032 29 K HA -0.286 4.047 4.320 0.022 0.000 0.209 29 K C 2.187 178.762 176.600 -0.042 0.000 1.048 29 K CA 2.186 58.437 56.287 -0.060 0.000 0.927 29 K CB -0.094 32.376 32.500 -0.049 0.000 0.712 29 K HN 0.494 nan 8.250 nan 0.000 0.441 30 E N 0.629 120.799 120.200 -0.051 0.000 2.047 30 E HA -0.140 4.223 4.350 0.022 0.000 0.191 30 E C 1.617 178.199 176.600 -0.031 0.000 0.987 30 E CA 1.423 57.802 56.400 -0.036 0.000 0.799 30 E CB 0.122 29.799 29.700 -0.040 0.000 0.752 30 E HN 0.060 nan 8.360 nan 0.000 0.449 31 K N 0.240 120.616 120.400 -0.040 0.000 2.288 31 K HA 0.027 4.360 4.320 0.022 0.000 0.201 31 K C 2.019 178.604 176.600 -0.024 0.000 1.048 31 K CA 1.097 57.366 56.287 -0.031 0.000 0.956 31 K CB -0.192 32.288 32.500 -0.033 0.000 0.746 31 K HN 0.271 nan 8.250 nan 0.000 0.461 32 S N 0.782 116.467 115.700 -0.025 0.000 2.631 32 S HA -0.005 4.478 4.470 0.022 0.000 0.217 32 S C 0.270 174.875 174.600 0.008 0.000 0.958 32 S CA -0.181 58.014 58.200 -0.009 0.000 0.920 32 S CB -0.041 63.155 63.200 -0.006 0.000 0.776 32 S HN 0.166 nan 8.310 nan 0.000 0.517 33 Q N -0.068 119.732 119.800 0.000 0.000 2.475 33 Q HA -0.214 4.139 4.340 0.022 0.000 0.280 33 Q C 1.011 177.020 176.000 0.014 0.000 1.234 33 Q CA 0.854 56.661 55.803 0.006 0.000 0.873 33 Q CB -2.531 26.212 28.738 0.009 0.000 1.256 33 Q HN 1.374 nan 8.270 nan 0.000 0.475 34 G N -0.599 108.210 108.800 0.014 0.000 2.184 34 G HA2 -0.397 3.577 3.960 0.022 0.000 0.264 34 G HA3 -0.397 3.577 3.960 0.022 0.000 0.264 34 G C 0.903 175.833 174.900 0.050 0.000 0.975 34 G CA 0.842 45.956 45.100 0.023 0.000 0.642 34 G HN 0.437 nan 8.290 nan 0.000 0.536 35 K N -0.558 119.887 120.400 0.074 0.000 2.155 35 K HA 0.201 4.535 4.320 0.022 0.000 0.203 35 K C 1.002 177.738 176.600 0.227 0.000 1.052 35 K CA 0.877 57.251 56.287 0.145 0.000 0.948 35 K CB 0.216 32.826 32.500 0.182 0.000 0.728 35 K HN 0.520 nan 8.250 nan 0.000 0.448 36 I N 1.498 122.158 120.570 0.150 0.000 2.406 36 I HA 0.161 4.344 4.170 0.022 0.000 0.290 36 I C -0.724 175.443 176.117 0.083 0.000 0.999 36 I CA -0.545 60.846 61.300 0.151 0.000 1.124 36 I CB 1.895 39.936 38.000 0.069 0.000 1.289 36 I HN -0.038 nan 8.210 nan 0.000 0.441 37 E N 6.817 127.081 120.200 0.106 0.000 2.199 37 E HA 0.545 4.909 4.350 0.022 0.000 0.265 37 E C -1.041 175.626 176.600 0.111 0.000 0.882 37 E CA -0.641 55.802 56.400 0.071 0.000 0.759 37 E CB 2.853 32.593 29.700 0.067 0.000 1.148 37 E HN 0.459 nan 8.360 nan 0.000 0.412 38 I N 2.474 123.091 120.570 0.078 0.000 2.328 38 I HA 0.189 4.373 4.170 0.022 0.000 0.287 38 I C -0.138 176.061 176.117 0.136 0.000 1.012 38 I CA -0.346 61.046 61.300 0.153 0.000 1.195 38 I CB 1.398 39.449 38.000 0.085 0.000 1.350 38 I HN 0.318 nan 8.210 nan 0.000 0.464 39 S N 6.815 122.634 115.700 0.199 0.000 2.585 39 S HA 0.595 5.079 4.470 0.022 0.000 0.277 39 S C -0.156 174.511 174.600 0.113 0.000 1.241 39 S CA -0.613 57.650 58.200 0.105 0.000 1.041 39 S CB 1.210 64.480 63.200 0.117 0.000 0.987 39 S HN 0.356 nan 8.310 nan 0.000 0.512 40 L N 2.634 123.780 121.223 -0.129 0.000 2.309 40 L HA 0.466 4.819 4.340 0.022 0.000 0.282 40 L C -1.302 175.387 176.870 -0.302 0.000 1.036 40 L CA -0.602 54.200 54.840 -0.064 0.000 0.806 40 L CB 0.732 42.730 42.059 -0.103 0.000 1.220 40 L HN 0.712 nan 8.230 nan 0.000 0.429 41 Y N 3.122 123.537 120.300 0.192 0.000 2.748 41 Y HA 0.286 4.848 4.550 0.019 0.000 0.359 41 Y C -2.173 173.834 175.900 0.178 0.000 1.030 41 Y CA -1.970 56.232 58.100 0.170 0.000 1.169 41 Y CB 0.654 39.206 38.460 0.154 0.000 1.127 41 Y HN 0.391 nan 8.280 nan 0.000 0.644 42 P HA 0.142 nan 4.420 nan 0.000 0.282 42 P C 0.063 177.453 177.300 0.149 0.000 1.287 42 P CA -0.234 62.986 63.100 0.199 0.000 0.792 42 P CB 1.224 32.997 31.700 0.122 0.000 1.163 43 S N -1.841 113.939 115.700 0.134 0.000 3.635 43 S HA -0.156 4.327 4.470 0.022 0.000 0.328 43 S C 0.550 175.229 174.600 0.132 0.000 1.135 43 S CA 1.073 59.337 58.200 0.106 0.000 0.942 43 S CB -2.572 60.643 63.200 0.025 0.000 0.930 43 S HN 0.581 nan 8.310 nan 0.000 0.512 44 S N -1.485 114.320 115.700 0.174 0.000 3.476 44 S HA -0.324 4.160 4.470 0.022 0.000 0.309 44 S C 1.270 175.950 174.600 0.133 0.000 1.222 44 S CA 1.397 59.693 58.200 0.160 0.000 0.922 44 S CB -1.296 61.999 63.200 0.159 0.000 1.023 44 S HN 0.822 nan 8.310 nan 0.000 0.591 45 Q N 0.049 119.937 119.800 0.146 0.000 2.197 45 Q HA -0.070 4.283 4.340 0.022 0.000 0.207 45 Q C 1.794 177.863 176.000 0.114 0.000 0.984 45 Q CA 1.541 57.426 55.803 0.137 0.000 0.869 45 Q CB -0.204 28.650 28.738 0.194 0.000 0.906 45 Q HN 0.721 nan 8.270 nan 0.000 0.426 46 L N -0.882 120.411 121.223 0.117 0.000 2.592 46 L HA 0.250 4.603 4.340 0.022 0.000 0.227 46 L C 0.803 177.711 176.870 0.064 0.000 1.127 46 L CA 0.095 54.977 54.840 0.070 0.000 0.884 46 L CB 0.088 42.179 42.059 0.054 0.000 1.065 46 L HN 0.289 nan 8.230 nan 0.000 0.457 47 G N 0.657 109.505 108.800 0.080 0.000 2.384 47 G HA2 -0.149 3.825 3.960 0.022 0.000 0.668 47 G HA3 -0.149 3.825 3.960 0.022 0.000 0.668 47 G C -1.222 173.733 174.900 0.092 0.000 1.280 47 G CA -0.301 44.843 45.100 0.074 0.000 0.992 47 G HN 0.187 nan 8.290 nan 0.000 0.512 48 D N -0.763 119.686 120.400 0.081 0.000 2.478 48 D HA 0.398 5.052 4.640 0.022 0.000 0.269 48 D C 1.371 177.715 176.300 0.073 0.000 1.232 48 D CA 0.391 54.443 54.000 0.088 0.000 1.059 48 D CB 0.217 41.063 40.800 0.078 0.000 1.104 48 D HN 0.488 nan 8.370 nan 0.000 0.566 49 D N -0.327 120.110 120.400 0.062 0.000 2.219 49 D HA -0.189 4.464 4.640 0.022 0.000 0.205 49 D C 1.726 178.039 176.300 0.021 0.000 0.970 49 D CA 0.911 54.940 54.000 0.048 0.000 0.851 49 D CB -0.286 40.531 40.800 0.029 0.000 0.943 49 D HN 0.381 nan 8.370 nan 0.000 0.488 50 R N 0.697 121.203 120.500 0.011 0.000 2.066 50 R HA 0.060 4.413 4.340 0.022 0.000 0.232 50 R C 2.585 178.904 176.300 0.032 0.000 1.131 50 R CA 1.484 57.588 56.100 0.006 0.000 0.955 50 R CB -0.448 29.845 30.300 -0.011 0.000 0.851 50 R HN 0.255 nan 8.270 nan 0.000 0.432 51 A N 1.040 123.881 122.820 0.035 0.000 1.902 51 A HA -0.154 4.179 4.320 0.022 0.000 0.217 51 A C 2.171 179.778 177.584 0.038 0.000 1.181 51 A CA 1.388 53.448 52.037 0.038 0.000 0.623 51 A CB -0.419 18.605 19.000 0.039 0.000 0.818 51 A HN 0.196 nan 8.150 nan 0.000 0.443 52 M N -0.804 118.823 119.600 0.046 0.000 2.229 52 M HA -0.033 4.460 4.480 0.022 0.000 0.264 52 M C 2.004 178.321 176.300 0.028 0.000 1.063 52 M CA 1.019 56.345 55.300 0.043 0.000 1.114 52 M CB -0.382 32.262 32.600 0.074 0.000 1.387 52 M HN 0.364 nan 8.290 nan 0.000 0.420 53 L N -0.036 121.206 121.223 0.031 0.000 2.093 53 L HA -0.206 4.147 4.340 0.022 0.000 0.208 53 L C 2.381 179.267 176.870 0.026 0.000 1.085 53 L CA 1.296 56.153 54.840 0.027 0.000 0.755 53 L CB -0.425 41.649 42.059 0.025 0.000 0.904 53 L HN 0.256 nan 8.230 nan 0.000 0.435 54 K N -0.360 120.065 120.400 0.041 0.000 2.097 54 K HA -0.204 4.129 4.320 0.022 0.000 0.206 54 K C 2.114 178.719 176.600 0.009 0.000 1.049 54 K CA 1.295 57.602 56.287 0.034 0.000 0.933 54 K CB -0.092 32.437 32.500 0.048 0.000 0.717 54 K HN 0.403 nan 8.250 nan 0.000 0.442 55 Q N 0.379 120.181 119.800 0.004 0.000 2.119 55 Q HA -0.120 4.233 4.340 0.022 0.000 0.201 55 Q C 1.992 177.973 176.000 -0.031 0.000 0.972 55 Q CA 0.936 56.732 55.803 -0.013 0.000 0.847 55 Q CB -0.045 28.685 28.738 -0.013 0.000 0.903 55 Q HN 0.113 nan 8.270 nan 0.000 0.433 56 L N 1.123 122.324 121.223 -0.037 0.000 2.046 56 L HA -0.204 4.149 4.340 0.022 0.000 0.208 56 L C 2.299 179.137 176.870 -0.053 0.000 1.077 56 L CA 1.746 56.548 54.840 -0.064 0.000 0.747 56 L CB -0.520 41.498 42.059 -0.068 0.000 0.896 56 L HN 0.111 nan 8.230 nan 0.000 0.432 57 K N -0.124 120.255 120.400 -0.036 0.000 2.063 57 K HA -0.221 4.113 4.320 0.022 0.000 0.208 57 K C 1.534 178.116 176.600 -0.031 0.000 1.048 57 K CA 1.836 58.100 56.287 -0.038 0.000 0.928 57 K CB -0.150 32.327 32.500 -0.040 0.000 0.713 57 K HN 0.494 nan 8.250 nan 0.000 0.442 58 D N -1.651 118.735 120.400 -0.023 0.000 2.349 58 D HA 0.028 4.681 4.640 0.022 0.000 0.215 58 D C 1.017 177.303 176.300 -0.023 0.000 1.016 58 D CA 0.873 54.862 54.000 -0.018 0.000 0.870 58 D CB 0.302 41.096 40.800 -0.009 0.000 0.917 58 D HN 0.421 nan 8.370 nan 0.000 0.524 59 G N 0.056 108.835 108.800 -0.035 0.000 2.157 59 G HA2 -0.326 3.647 3.960 0.022 0.000 0.248 59 G HA3 -0.326 3.647 3.960 0.022 0.000 0.248 59 G C 1.038 175.913 174.900 -0.042 0.000 0.979 59 G CA 0.752 45.827 45.100 -0.042 0.000 0.650 59 G HN 0.699 nan 8.290 nan 0.000 0.529 60 S N -1.504 114.173 115.700 -0.039 0.000 2.558 60 S HA 0.602 5.085 4.470 0.022 0.000 0.217 60 S C 0.527 175.095 174.600 -0.054 0.000 0.975 60 S CA 0.842 59.019 58.200 -0.039 0.000 0.912 60 S CB 0.623 63.804 63.200 -0.031 0.000 0.776 60 S HN 1.255 nan 8.310 nan 0.000 0.526 61 L N 1.092 122.277 121.223 -0.063 0.000 2.401 61 L HA 0.562 4.915 4.340 0.022 0.000 0.266 61 L C -0.365 176.432 176.870 -0.123 0.000 0.991 61 L CA -0.262 54.536 54.840 -0.071 0.000 0.818 61 L CB 1.891 43.922 42.059 -0.047 0.000 1.321 61 L HN -0.108 nan 8.230 nan 0.000 0.413 62 D N 3.166 123.472 120.400 -0.157 0.000 2.259 62 D HA 0.096 4.750 4.640 0.022 0.000 0.216 62 D C -0.390 175.478 176.300 -0.721 0.000 0.961 62 D CA 1.433 55.184 54.000 -0.415 0.000 0.878 62 D CB 0.438 40.999 40.800 -0.398 0.000 1.009 62 D HN 0.267 nan 8.370 nan 0.000 0.490 63 F N -0.274 119.540 119.950 -0.226 0.000 2.576 63 F HA 0.475 5.014 4.527 0.021 0.000 0.313 63 F C 0.338 175.726 175.800 -0.687 0.000 1.078 63 F CA -0.668 56.974 58.000 -0.597 0.000 0.921 63 F CB 2.579 40.927 39.000 -1.087 0.000 1.232 63 F HN -0.400 nan 8.300 nan 0.000 0.459 64 T N 0.886 115.130 114.554 -0.518 0.000 2.739 64 T HA 0.616 4.979 4.350 0.022 0.000 0.303 64 T C -1.825 172.741 174.700 -0.224 0.000 1.389 64 T CA -0.567 61.369 62.100 -0.273 0.000 1.001 64 T CB 0.764 69.629 68.868 -0.005 0.000 1.436 64 T HN 0.208 nan 8.240 nan 0.000 0.500 65 F N 1.464 121.500 119.950 0.144 0.000 2.425 65 F HA 0.846 5.384 4.527 0.019 0.000 0.331 65 F C 0.724 176.538 175.800 0.024 0.000 1.085 65 F CA -0.439 57.593 58.000 0.052 0.000 1.028 65 F CB 1.714 40.748 39.000 0.057 0.000 1.177 65 F HN 0.738 nan 8.300 nan 0.000 0.487 66 A N 1.854 124.817 122.820 0.239 0.000 2.609 66 A HA 0.672 5.005 4.320 0.022 0.000 0.291 66 A C -1.223 176.414 177.584 0.089 0.000 1.096 66 A CA -0.921 51.185 52.037 0.115 0.000 0.684 66 A CB 1.185 20.227 19.000 0.070 0.000 1.282 66 A HN 0.689 nan 8.150 nan 0.000 0.412 67 E N 0.238 120.451 120.200 0.021 0.000 2.283 67 E HA 0.416 4.779 4.350 0.022 0.000 0.271 67 E C 0.565 177.192 176.600 0.046 0.000 1.031 67 E CA -0.307 56.089 56.400 -0.006 0.000 0.868 67 E CB 1.351 31.027 29.700 -0.041 0.000 1.094 67 E HN 0.544 nan 8.360 nan 0.000 0.401 68 S N 1.412 117.033 115.700 -0.132 0.000 2.374 68 S HA -0.280 4.203 4.470 0.022 0.000 0.227 68 S C 1.902 176.443 174.600 -0.098 0.000 1.037 68 S CA 1.509 59.487 58.200 -0.371 0.000 1.024 68 S CB -0.283 62.110 63.200 -1.344 0.000 0.861 68 S HN 0.675 nan 8.310 nan 0.000 0.456 69 A N 1.453 124.264 122.820 -0.016 0.000 1.978 69 A HA -0.136 4.198 4.320 0.022 0.000 0.220 69 A C 2.034 179.723 177.584 0.176 0.000 1.170 69 A CA 1.751 53.923 52.037 0.225 0.000 0.636 69 A CB -0.518 18.593 19.000 0.184 0.000 0.810 69 A HN 0.301 nan 8.150 nan 0.000 0.448 70 R N -0.799 119.732 120.500 0.050 0.000 2.193 70 R HA -0.049 4.304 4.340 0.022 0.000 0.229 70 R C 0.968 177.166 176.300 -0.171 0.000 1.110 70 R CA 1.103 57.138 56.100 -0.108 0.000 0.988 70 R CB -0.971 29.183 30.300 -0.244 0.000 0.871 70 R HN 0.534 nan 8.270 nan 0.000 0.458 71 F N 1.152 121.212 119.950 0.183 0.000 2.802 71 F HA -0.027 4.516 4.527 0.027 0.000 0.300 71 F C 2.042 178.022 175.800 0.301 0.000 1.168 71 F CA 0.703 58.892 58.000 0.315 0.000 1.433 71 F CB -0.310 38.899 39.000 0.348 0.000 1.115 71 F HN 0.240 nan 8.300 nan 0.000 0.582 72 Q N 0.467 120.455 119.800 0.314 0.000 2.291 72 Q HA -0.178 4.175 4.340 0.022 0.000 0.206 72 Q C 1.666 177.687 176.000 0.035 0.000 0.976 72 Q CA 1.460 57.408 55.803 0.242 0.000 0.875 72 Q CB -0.668 28.204 28.738 0.224 0.000 0.927 72 Q HN 0.487 nan 8.270 nan 0.000 0.450 73 L N -0.704 120.423 121.223 -0.160 0.000 2.265 73 L HA -0.082 4.271 4.340 0.022 0.000 0.215 73 L C 1.334 177.739 176.870 -0.775 0.000 1.117 73 L CA 0.987 55.526 54.840 -0.501 0.000 0.782 73 L CB -0.168 41.434 42.059 -0.761 0.000 0.914 73 L HN 0.209 nan 8.230 nan 0.000 0.441 74 F N -2.521 117.321 119.950 -0.181 0.000 2.637 74 F HA 0.143 4.683 4.527 0.022 0.000 0.284 74 F C 0.027 175.445 175.800 -0.637 0.000 1.105 74 F CA -0.428 57.268 58.000 -0.507 0.000 1.356 74 F CB 0.318 38.841 39.000 -0.794 0.000 1.096 74 F HN -0.193 nan 8.300 nan 0.000 0.616 75 Y N 0.133 120.628 120.300 0.326 0.000 2.402 75 Y HA 0.396 4.960 4.550 0.024 0.000 0.325 75 Y C -2.118 173.931 175.900 0.248 0.000 1.009 75 Y CA -3.517 54.746 58.100 0.272 0.000 1.278 75 Y CB 0.516 39.161 38.460 0.307 0.000 1.105 75 Y HN -0.182 nan 8.280 nan 0.000 0.476 76 P HA -0.206 nan 4.420 nan 0.000 0.218 76 P C 1.454 178.923 177.300 0.281 0.000 1.148 76 P CA 1.621 64.844 63.100 0.204 0.000 0.822 76 P CB 0.414 32.174 31.700 0.101 0.000 0.784 77 E N 0.438 120.793 120.200 0.259 0.000 2.267 77 E HA -0.160 4.204 4.350 0.022 0.000 0.197 77 E C 1.589 178.416 176.600 0.378 0.000 0.998 77 E CA 1.542 58.096 56.400 0.258 0.000 0.830 77 E CB -1.197 28.551 29.700 0.080 0.000 0.751 77 E HN 0.175 nan 8.360 nan 0.000 0.491 78 A N 1.263 124.408 122.820 0.543 0.000 2.239 78 A HA 0.285 4.618 4.320 0.022 0.000 0.209 78 A C 2.336 180.237 177.584 0.528 0.000 1.171 78 A CA 0.984 53.447 52.037 0.710 0.000 0.768 78 A CB -0.468 19.012 19.000 0.800 0.000 0.790 78 A HN 0.380 nan 8.150 nan 0.000 0.478 79 A N -0.503 122.549 122.820 0.388 0.000 2.076 79 A HA -0.048 4.285 4.320 0.022 0.000 0.220 79 A C 2.120 179.698 177.584 -0.010 0.000 1.160 79 A CA 1.452 53.633 52.037 0.239 0.000 0.653 79 A CB -0.888 18.280 19.000 0.281 0.000 0.801 79 A HN 0.713 nan 8.150 nan 0.000 0.455 80 V N -0.962 118.844 119.914 -0.180 0.000 2.439 80 V HA -0.291 3.842 4.120 0.022 0.000 0.253 80 V C 2.126 178.060 176.094 -0.266 0.000 1.074 80 V CA 2.423 64.446 62.300 -0.462 0.000 1.076 80 V CB -0.769 30.735 31.823 -0.532 0.000 0.664 80 V HN 0.610 nan 8.190 nan 0.000 0.461 81 F N 0.461 120.420 119.950 0.015 0.000 2.333 81 F HA 0.057 4.597 4.527 0.022 0.000 0.300 81 F C 1.944 177.749 175.800 0.009 0.000 1.083 81 F CA 1.268 59.294 58.000 0.042 0.000 1.395 81 F CB -0.393 38.672 39.000 0.109 0.000 1.056 81 F HN 0.291 nan 8.300 nan 0.000 0.529 82 A N -0.645 122.269 122.820 0.157 0.000 2.603 82 A HA 0.358 4.691 4.320 0.022 0.000 0.277 82 A C 0.314 177.947 177.584 0.083 0.000 1.158 82 A CA -0.373 51.727 52.037 0.105 0.000 0.962 82 A CB -0.438 18.636 19.000 0.124 0.000 1.189 82 A HN 0.105 nan 8.150 nan 0.000 0.552 83 L N 1.775 122.993 121.223 -0.009 0.000 2.534 83 L HA 0.146 4.499 4.340 0.022 0.000 0.271 83 L C -2.339 174.613 176.870 0.137 0.000 1.178 83 L CA -1.373 53.482 54.840 0.025 0.000 0.907 83 L CB 0.322 42.226 42.059 -0.258 0.000 1.164 83 L HN 0.081 nan 8.230 nan 0.000 0.482 84 P HA -0.039 nan 4.420 nan 0.000 0.264 84 P C -0.643 176.776 177.300 0.198 0.000 1.193 84 P CA 0.354 63.492 63.100 0.063 0.000 0.763 84 P CB 0.156 31.941 31.700 0.142 0.000 0.810 85 Y N -0.262 120.154 120.300 0.192 0.000 4.936 85 Y HA -0.268 4.296 4.550 0.023 0.000 0.260 85 Y C 1.535 177.482 175.900 0.079 0.000 0.928 85 Y CA 0.407 58.602 58.100 0.158 0.000 1.869 85 Y CB -2.667 35.927 38.460 0.223 0.000 1.344 85 Y HN 0.113 nan 8.280 nan 0.000 0.521 86 V N 0.167 120.135 119.914 0.090 0.000 2.273 86 V HA -0.120 4.013 4.120 0.022 0.000 0.242 86 V C 1.466 177.537 176.094 -0.037 0.000 1.035 86 V CA 1.383 63.638 62.300 -0.074 0.000 1.013 86 V CB -0.098 31.569 31.823 -0.260 0.000 0.652 86 V HN 0.233 nan 8.190 nan 0.000 0.452 87 I N 1.072 121.632 120.570 -0.017 0.000 2.505 87 I HA 0.019 4.202 4.170 0.022 0.000 0.287 87 I C 1.371 177.520 176.117 0.052 0.000 1.104 87 I CA 0.189 61.499 61.300 0.017 0.000 1.387 87 I CB 1.209 39.241 38.000 0.053 0.000 1.404 87 I HN 0.194 nan 8.210 nan 0.000 0.528 88 S N 5.390 121.120 115.700 0.051 0.000 2.371 88 S HA -0.062 4.421 4.470 0.022 0.000 0.224 88 S C 0.410 175.055 174.600 0.075 0.000 1.029 88 S CA 1.039 59.281 58.200 0.070 0.000 0.978 88 S CB -0.173 63.061 63.200 0.057 0.000 0.833 88 S HN 0.901 nan 8.310 nan 0.000 0.466 89 N N -1.719 117.021 118.700 0.066 0.000 3.179 89 N HA 0.140 4.894 4.740 0.022 0.000 0.250 89 N C -0.144 175.405 175.510 0.064 0.000 1.507 89 N CA -0.784 52.301 53.050 0.059 0.000 0.883 89 N CB -0.068 38.445 38.487 0.042 0.000 1.435 89 N HN -0.101 nan 8.380 nan 0.000 0.532 90 Y N 0.684 120.889 120.300 -0.158 0.000 2.224 90 Y HA -0.002 4.562 4.550 0.022 0.000 0.289 90 Y C 1.324 177.188 175.900 -0.061 0.000 1.146 90 Y CA 1.849 59.847 58.100 -0.169 0.000 1.182 90 Y CB -0.475 37.690 38.460 -0.492 0.000 0.983 90 Y HN 0.548 nan 8.280 nan 0.000 0.524 91 N N 0.005 118.624 118.700 -0.136 0.000 2.061 91 N HA -0.203 4.550 4.740 0.022 0.000 0.193 91 N C 2.022 177.458 175.510 -0.125 0.000 1.030 91 N CA 1.975 54.933 53.050 -0.154 0.000 0.856 91 N CB -0.875 37.592 38.487 -0.033 0.000 1.023 91 N HN 0.317 nan 8.380 nan 0.000 0.424 92 V N 1.503 121.387 119.914 -0.051 0.000 2.343 92 V HA -0.184 3.949 4.120 0.022 0.000 0.247 92 V C 2.441 178.534 176.094 -0.001 0.000 1.051 92 V CA 1.730 64.022 62.300 -0.014 0.000 1.036 92 V CB -1.054 30.777 31.823 0.012 0.000 0.654 92 V HN 0.323 nan 8.190 nan 0.000 0.451 93 A N -0.648 122.172 122.820 -0.001 0.000 1.908 93 A HA -0.306 4.027 4.320 0.022 0.000 0.218 93 A C 2.194 179.776 177.584 -0.003 0.000 1.181 93 A CA 2.094 54.176 52.037 0.074 0.000 0.627 93 A CB -0.472 18.620 19.000 0.153 0.000 0.818 93 A HN 0.649 nan 8.150 nan 0.000 0.445 94 Q N -0.500 119.177 119.800 -0.205 0.000 2.050 94 Q HA -0.161 4.192 4.340 0.022 0.000 0.202 94 Q C 2.093 178.142 176.000 0.082 0.000 0.980 94 Q CA 1.706 57.449 55.803 -0.101 0.000 0.840 94 Q CB -0.212 28.358 28.738 -0.279 0.000 0.898 94 Q HN 0.642 nan 8.270 nan 0.000 0.424 95 K N 0.349 120.762 120.400 0.023 0.000 2.155 95 K HA -0.039 4.295 4.320 0.022 0.000 0.203 95 K C 2.102 178.749 176.600 0.078 0.000 1.052 95 K CA 0.845 57.168 56.287 0.061 0.000 0.948 95 K CB -0.089 32.425 32.500 0.022 0.000 0.728 95 K HN 0.128 nan 8.250 nan 0.000 0.448 96 A N 1.428 124.301 122.820 0.089 0.000 1.908 96 A HA -0.175 4.159 4.320 0.022 0.000 0.218 96 A C 2.081 179.768 177.584 0.172 0.000 1.181 96 A CA 1.288 53.405 52.037 0.134 0.000 0.627 96 A CB -0.464 18.637 19.000 0.168 0.000 0.818 96 A HN 0.227 nan 8.150 nan 0.000 0.445 97 L N -2.223 119.068 121.223 0.113 0.000 2.044 97 L HA 0.101 4.455 4.340 0.022 0.000 0.205 97 L C 1.880 178.548 176.870 -0.337 0.000 1.075 97 L CA 1.924 56.660 54.840 -0.175 0.000 0.747 97 L CB -0.520 41.240 42.059 -0.500 0.000 0.903 97 L HN 0.326 nan 8.230 nan 0.000 0.435 98 F N -1.088 118.857 119.950 -0.008 0.000 2.714 98 F HA 0.166 4.707 4.527 0.022 0.000 0.294 98 F C 1.065 176.849 175.800 -0.025 0.000 1.120 98 F CA 0.097 58.077 58.000 -0.033 0.000 1.398 98 F CB 0.072 39.047 39.000 -0.042 0.000 1.120 98 F HN 0.094 nan 8.300 nan 0.000 0.589 99 D N -0.707 119.777 120.400 0.140 0.000 2.599 99 D HA 0.113 4.766 4.640 0.022 0.000 0.249 99 D C 0.341 176.674 176.300 0.056 0.000 1.313 99 D CA 0.391 54.442 54.000 0.086 0.000 0.815 99 D CB 0.278 41.122 40.800 0.073 0.000 1.077 99 D HN 0.115 nan 8.370 nan 0.000 0.492 100 T N -2.562 112.024 114.554 0.053 0.000 2.912 100 T HA 0.329 4.692 4.350 0.022 0.000 0.288 100 T C 1.188 175.915 174.700 0.044 0.000 1.030 100 T CA -0.609 61.527 62.100 0.060 0.000 1.020 100 T CB 2.757 71.688 68.868 0.106 0.000 1.056 100 T HN -0.368 nan 8.240 nan 0.000 0.480 101 E N 0.612 120.844 120.200 0.054 0.000 2.058 101 E HA -0.082 4.281 4.350 0.022 0.000 0.194 101 E C 1.499 178.127 176.600 0.046 0.000 0.997 101 E CA 1.079 57.502 56.400 0.040 0.000 0.801 101 E CB -0.504 29.221 29.700 0.043 0.000 0.746 101 E HN 0.767 nan 8.360 nan 0.000 0.450 102 F N 1.424 121.353 119.950 -0.035 0.000 2.065 102 F HA -0.181 4.358 4.527 0.021 0.000 0.298 102 F C 2.218 178.001 175.800 -0.028 0.000 1.112 102 F CA 2.221 60.198 58.000 -0.038 0.000 1.212 102 F CB -0.858 38.111 39.000 -0.052 0.000 0.975 102 F HN 0.023 nan 8.300 nan 0.000 0.476 103 G N -0.039 108.546 108.800 -0.359 0.000 2.402 103 G HA2 -0.231 3.742 3.960 0.022 0.000 0.216 103 G HA3 -0.231 3.742 3.960 0.022 0.000 0.216 103 G C 1.772 176.466 174.900 -0.343 0.000 1.162 103 G CA 0.754 45.604 45.100 -0.416 0.000 0.777 103 G HN 0.382 nan 8.290 nan 0.000 0.539 104 K N 0.227 120.509 120.400 -0.197 0.000 2.097 104 K HA -0.073 4.261 4.320 0.022 0.000 0.206 104 K C 2.130 178.622 176.600 -0.180 0.000 1.049 104 K CA 1.317 57.518 56.287 -0.145 0.000 0.933 104 K CB -0.081 32.383 32.500 -0.059 0.000 0.717 104 K HN 0.138 nan 8.250 nan 0.000 0.442 105 D N 1.012 121.295 120.400 -0.195 0.000 2.117 105 D HA -0.152 4.501 4.640 0.022 0.000 0.197 105 D C 1.820 177.935 176.300 -0.309 0.000 0.987 105 D CA 0.678 54.557 54.000 -0.202 0.000 0.829 105 D CB -0.254 40.458 40.800 -0.147 0.000 0.961 105 D HN 0.006 nan 8.370 nan 0.000 0.460 106 L N 1.013 121.975 121.223 -0.436 0.000 2.013 106 L HA -0.161 4.193 4.340 0.022 0.000 0.212 106 L C 2.114 178.725 176.870 -0.433 0.000 1.073 106 L CA 1.466 56.002 54.840 -0.507 0.000 0.753 106 L CB -0.588 41.119 42.059 -0.587 0.000 0.890 106 L HN 0.016 nan 8.230 nan 0.000 0.432 107 I N -0.692 119.653 120.570 -0.376 0.000 2.208 107 I HA -0.339 3.844 4.170 0.022 0.000 0.245 107 I C 2.475 178.451 176.117 -0.235 0.000 1.097 107 I CA 1.532 62.643 61.300 -0.316 0.000 1.363 107 I CB -0.431 37.422 38.000 -0.247 0.000 1.051 107 I HN 0.273 nan 8.210 nan 0.000 0.413 108 K N 0.814 121.095 120.400 -0.199 0.000 2.057 108 K HA -0.164 4.169 4.320 0.022 0.000 0.207 108 K C 2.137 178.646 176.600 -0.152 0.000 1.049 108 K CA 1.264 57.465 56.287 -0.144 0.000 0.931 108 K CB -0.094 32.337 32.500 -0.114 0.000 0.714 108 K HN 0.285 nan 8.250 nan 0.000 0.440 109 K N 0.501 120.771 120.400 -0.216 0.000 2.097 109 K HA -0.061 4.273 4.320 0.022 0.000 0.205 109 K C 2.131 178.665 176.600 -0.109 0.000 1.050 109 K CA 1.325 57.498 56.287 -0.191 0.000 0.938 109 K CB -0.085 32.163 32.500 -0.419 0.000 0.718 109 K HN 0.127 nan 8.250 nan 0.000 0.442 110 M N 0.833 120.320 119.600 -0.189 0.000 2.149 110 M HA -0.211 4.282 4.480 0.022 0.000 0.261 110 M C 1.890 178.123 176.300 -0.112 0.000 1.064 110 M CA 1.536 56.732 55.300 -0.173 0.000 1.102 110 M CB -0.317 32.061 32.600 -0.370 0.000 1.369 110 M HN 0.130 nan 8.290 nan 0.000 0.408 111 D N 0.589 120.920 120.400 -0.114 0.000 2.085 111 D HA -0.169 4.485 4.640 0.022 0.000 0.199 111 D C 1.888 178.157 176.300 -0.051 0.000 0.981 111 D CA 1.537 55.491 54.000 -0.077 0.000 0.834 111 D CB -0.090 40.667 40.800 -0.071 0.000 0.992 111 D HN 0.231 nan 8.370 nan 0.000 0.457 112 K N -0.366 120.006 120.400 -0.046 0.000 2.057 112 K HA -0.131 4.202 4.320 0.022 0.000 0.206 112 K C 1.116 177.708 176.600 -0.014 0.000 1.050 112 K CA 1.717 57.989 56.287 -0.025 0.000 0.935 112 K CB 0.036 32.522 32.500 -0.024 0.000 0.715 112 K HN 0.078 nan 8.250 nan 0.000 0.439 113 D N 0.144 120.541 120.400 -0.005 0.000 2.262 113 D HA 0.018 4.672 4.640 0.022 0.000 0.212 113 D C 1.678 177.945 176.300 -0.055 0.000 0.964 113 D CA 0.805 54.809 54.000 0.007 0.000 0.875 113 D CB 0.261 41.120 40.800 0.099 0.000 0.996 113 D HN 0.230 nan 8.370 nan 0.000 0.497 114 L N -0.496 120.680 121.223 -0.077 0.000 2.693 114 L HA 0.321 4.674 4.340 0.022 0.000 0.235 114 L C 1.070 177.889 176.870 -0.085 0.000 1.127 114 L CA 0.123 54.877 54.840 -0.144 0.000 0.914 114 L CB 0.402 42.355 42.059 -0.177 0.000 1.193 114 L HN 0.046 nan 8.230 nan 0.000 0.502 115 G N 1.339 110.104 108.800 -0.060 0.000 2.221 115 G HA2 -0.235 3.738 3.960 0.022 0.000 0.265 115 G HA3 -0.235 3.738 3.960 0.022 0.000 0.265 115 G C -0.107 174.760 174.900 -0.055 0.000 1.041 115 G CA 0.256 45.327 45.100 -0.048 0.000 0.807 115 G HN 0.151 nan 8.290 nan 0.000 0.502 116 V N 0.071 119.949 119.914 -0.061 0.000 2.540 116 V HA 0.679 4.813 4.120 0.022 0.000 0.302 116 V C 0.373 176.402 176.094 -0.109 0.000 1.035 116 V CA -0.406 61.850 62.300 -0.073 0.000 0.873 116 V CB 2.141 33.955 31.823 -0.016 0.000 0.992 116 V HN 0.274 nan 8.190 nan 0.000 0.428 117 T N 5.556 120.015 114.554 -0.158 0.000 2.767 117 T HA 0.449 4.812 4.350 0.022 0.000 0.284 117 T C -0.417 174.176 174.700 -0.178 0.000 0.973 117 T CA -0.227 61.752 62.100 -0.202 0.000 0.996 117 T CB 1.090 69.740 68.868 -0.363 0.000 0.927 117 T HN 0.445 nan 8.240 nan 0.000 0.456 118 L N 5.418 126.566 121.223 -0.126 0.000 2.369 118 L HA 0.329 4.682 4.340 0.022 0.000 0.279 118 L C 0.573 177.429 176.870 -0.024 0.000 1.108 118 L CA 0.244 55.048 54.840 -0.061 0.000 0.852 118 L CB -0.203 41.815 42.059 -0.067 0.000 1.169 118 L HN 0.722 nan 8.230 nan 0.000 0.452 119 L N 2.904 124.129 121.223 0.003 0.000 2.202 119 L HA 0.261 4.614 4.340 0.022 0.000 0.205 119 L C 0.901 177.797 176.870 0.044 0.000 1.083 119 L CA 0.527 55.374 54.840 0.011 0.000 0.790 119 L CB -0.081 41.987 42.059 0.016 0.000 0.942 119 L HN 0.767 nan 8.230 nan 0.000 0.452 120 S N -1.649 114.112 115.700 0.102 0.000 2.611 120 S HA 0.259 4.743 4.470 0.022 0.000 0.270 120 S C -1.898 172.840 174.600 0.229 0.000 1.131 120 S CA -0.639 57.624 58.200 0.105 0.000 0.826 120 S CB 1.588 64.735 63.200 -0.089 0.000 1.095 120 S HN 0.150 nan 8.310 nan 0.000 0.461 121 Q N 1.495 121.443 119.800 0.247 0.000 2.337 121 Q HA 0.764 5.117 4.340 0.022 0.000 0.270 121 Q C -1.187 174.957 176.000 0.240 0.000 1.043 121 Q CA -0.721 55.246 55.803 0.275 0.000 0.794 121 Q CB 1.802 30.764 28.738 0.373 0.000 1.281 121 Q HN 0.879 nan 8.270 nan 0.000 0.446 122 A N 2.856 125.749 122.820 0.122 0.000 2.387 122 A HA 0.553 4.886 4.320 0.022 0.000 0.303 122 A C -1.926 175.564 177.584 -0.158 0.000 1.145 122 A CA -0.561 51.442 52.037 -0.057 0.000 0.801 122 A CB 0.957 19.643 19.000 -0.523 0.000 1.342 122 A HN 0.752 nan 8.150 nan 0.000 0.440 123 Y N 0.562 120.422 120.300 -0.735 0.000 2.304 123 Y HA 0.406 4.970 4.550 0.024 0.000 0.328 123 Y C 0.488 175.909 175.900 -0.798 0.000 1.123 123 Y CA -0.403 57.121 58.100 -0.960 0.000 1.218 123 Y CB 1.116 38.796 38.460 -1.300 0.000 1.207 123 Y HN 0.710 nan 8.280 nan 0.000 0.495 124 N N 2.832 120.814 118.700 -1.196 0.000 2.238 124 N HA 0.366 5.119 4.740 0.022 0.000 0.235 124 N C -0.551 173.951 175.510 -1.680 0.000 1.209 124 N CA 0.656 52.657 53.050 -1.749 0.000 0.879 124 N CB 0.455 38.434 38.487 -0.847 0.000 1.136 124 N HN 1.046 nan 8.380 nan 0.000 0.517 125 G N -0.701 106.981 108.800 -1.864 0.000 2.707 125 G HA2 -0.184 3.790 3.960 0.022 0.000 0.686 125 G HA3 -0.184 3.790 3.960 0.022 0.000 0.686 125 G C -0.784 173.853 174.900 -0.438 0.000 1.315 125 G CA -0.739 43.764 45.100 -0.994 0.000 0.832 125 G HN 0.080 nan 8.290 nan 0.000 0.573 126 T N 1.957 116.445 114.554 -0.111 0.000 2.767 126 T HA 0.571 4.934 4.350 0.022 0.000 0.284 126 T C 0.859 175.480 174.700 -0.131 0.000 0.973 126 T CA -0.528 61.540 62.100 -0.054 0.000 0.996 126 T CB 0.851 69.759 68.868 0.066 0.000 0.927 126 T HN 0.653 nan 8.240 nan 0.000 0.456 127 R N 2.730 123.057 120.500 -0.288 0.000 2.543 127 R HA 0.350 4.704 4.340 0.022 0.000 0.277 127 R C 0.233 176.340 176.300 -0.322 0.000 1.074 127 R CA -0.593 55.302 56.100 -0.342 0.000 1.076 127 R CB 0.450 30.424 30.300 -0.543 0.000 0.993 127 R HN 0.503 nan 8.270 nan 0.000 0.459 128 Q N 0.500 120.282 119.800 -0.029 0.000 2.633 128 Q HA 0.415 4.768 4.340 0.022 0.000 0.292 128 Q C -0.727 175.401 176.000 0.213 0.000 1.089 128 Q CA -0.692 55.171 55.803 0.101 0.000 0.811 128 Q CB 2.254 31.024 28.738 0.055 0.000 1.472 128 Q HN 0.490 nan 8.270 nan 0.000 0.464 129 T N 1.271 115.930 114.554 0.174 0.000 2.815 129 T HA 0.515 4.878 4.350 0.022 0.000 0.289 129 T C -0.436 174.322 174.700 0.097 0.000 1.000 129 T CA -0.409 61.790 62.100 0.164 0.000 0.958 129 T CB 1.012 69.996 68.868 0.193 0.000 0.944 129 T HN 0.353 nan 8.240 nan 0.000 0.442 130 T N 2.745 117.344 114.554 0.074 0.000 2.934 130 T HA 0.802 5.165 4.350 0.022 0.000 0.283 130 T C 0.103 174.833 174.700 0.050 0.000 1.005 130 T CA -0.798 61.332 62.100 0.051 0.000 1.041 130 T CB 1.223 70.108 68.868 0.028 0.000 1.042 130 T HN 0.767 nan 8.240 nan 0.000 0.505 131 S N 0.331 116.083 115.700 0.085 0.000 2.611 131 S HA 0.347 4.830 4.470 0.022 0.000 0.268 131 S C -0.045 174.653 174.600 0.163 0.000 1.156 131 S CA -0.998 57.246 58.200 0.073 0.000 0.817 131 S CB 0.916 64.134 63.200 0.030 0.000 1.122 131 S HN 0.666 nan 8.310 nan 0.000 0.466 132 N N 0.053 118.814 118.700 0.102 0.000 2.336 132 N HA 0.135 4.888 4.740 0.022 0.000 0.189 132 N C 0.156 175.768 175.510 0.170 0.000 1.113 132 N CA -0.343 52.807 53.050 0.168 0.000 0.858 132 N CB -0.289 38.232 38.487 0.057 0.000 0.970 132 N HN 0.827 nan 8.380 nan 0.000 0.471 133 R N -1.949 118.492 120.500 -0.098 0.000 2.707 133 R HA 0.758 5.112 4.340 0.022 0.000 0.272 133 R C -1.193 174.488 176.300 -1.032 0.000 1.011 133 R CA -0.997 54.754 56.100 -0.583 0.000 0.893 133 R CB 0.838 30.969 30.300 -0.282 0.000 1.233 133 R HN -0.076 nan 8.270 nan 0.000 0.464 134 A N 2.423 124.347 122.820 -1.494 0.000 2.511 134 A HA 0.289 4.622 4.320 0.022 0.000 0.242 134 A C 0.037 177.419 177.584 -0.337 0.000 1.069 134 A CA -0.177 51.312 52.037 -0.913 0.000 0.763 134 A CB -0.162 18.521 19.000 -0.528 0.000 1.001 134 A HN 0.631 nan 8.150 nan 0.000 0.498 135 I N 2.952 123.441 120.570 -0.135 0.000 2.361 135 I HA 0.145 4.328 4.170 0.022 0.000 0.282 135 I C 0.414 176.552 176.117 0.036 0.000 1.075 135 I CA -0.016 61.276 61.300 -0.013 0.000 1.205 135 I CB 0.585 38.623 38.000 0.062 0.000 1.406 135 I HN 0.825 nan 8.210 nan 0.000 0.481 136 N N 2.446 121.161 118.700 0.026 0.000 2.405 136 N HA 0.010 4.763 4.740 0.022 0.000 0.175 136 N C 0.293 175.860 175.510 0.096 0.000 1.051 136 N CA 0.099 53.182 53.050 0.054 0.000 0.899 136 N CB 0.420 38.925 38.487 0.030 0.000 1.000 136 N HN 0.639 nan 8.380 nan 0.000 0.451 137 S N -1.169 114.601 115.700 0.116 0.000 2.672 137 S HA 0.232 4.716 4.470 0.022 0.000 0.271 137 S C 0.468 175.173 174.600 0.176 0.000 1.171 137 S CA -0.796 57.507 58.200 0.172 0.000 0.817 137 S CB 0.672 63.924 63.200 0.086 0.000 1.150 137 S HN -0.096 nan 8.310 nan 0.000 0.478 138 I N 1.741 122.373 120.570 0.103 0.000 2.315 138 I HA -0.041 4.143 4.170 0.022 0.000 0.251 138 I C 2.446 178.445 176.117 -0.197 0.000 1.125 138 I CA 2.167 63.290 61.300 -0.295 0.000 1.392 138 I CB -1.173 36.587 38.000 -0.400 0.000 1.065 138 I HN 0.842 nan 8.210 nan 0.000 0.424 139 A N -0.382 122.383 122.820 -0.092 0.000 1.972 139 A HA -0.211 4.123 4.320 0.022 0.000 0.219 139 A C 1.974 179.511 177.584 -0.078 0.000 1.169 139 A CA 1.946 53.933 52.037 -0.082 0.000 0.635 139 A CB -0.778 18.191 19.000 -0.051 0.000 0.810 139 A HN 0.516 nan 8.150 nan 0.000 0.446 140 D N -0.531 119.836 120.400 -0.054 0.000 2.312 140 D HA -0.070 4.583 4.640 0.022 0.000 0.211 140 D C 1.612 177.872 176.300 -0.067 0.000 0.964 140 D CA 0.681 54.647 54.000 -0.057 0.000 0.877 140 D CB -0.137 40.638 40.800 -0.043 0.000 0.924 140 D HN 0.310 nan 8.370 nan 0.000 0.515 141 M N 0.393 119.940 119.600 -0.087 0.000 2.394 141 M HA -0.034 4.459 4.480 0.022 0.000 0.264 141 M C 0.905 177.125 176.300 -0.133 0.000 1.073 141 M CA 0.403 55.633 55.300 -0.116 0.000 1.111 141 M CB -0.759 31.722 32.600 -0.198 0.000 1.401 141 M HN -0.231 nan 8.290 nan 0.000 0.448 142 K N 1.321 121.644 120.400 -0.127 0.000 2.436 142 K HA 0.249 4.582 4.320 0.022 0.000 0.282 142 K C 1.064 177.603 176.600 -0.101 0.000 1.044 142 K CA 1.016 57.231 56.287 -0.120 0.000 1.028 142 K CB -0.330 32.106 32.500 -0.106 0.000 0.919 142 K HN 0.475 nan 8.250 nan 0.000 0.474 143 G N 3.365 112.102 108.800 -0.104 0.000 2.175 143 G HA2 -0.320 3.653 3.960 0.022 0.000 0.265 143 G HA3 -0.320 3.653 3.960 0.022 0.000 0.265 143 G C -0.034 174.817 174.900 -0.083 0.000 0.979 143 G CA 0.429 45.476 45.100 -0.089 0.000 0.663 143 G HN 0.617 nan 8.290 nan 0.000 0.533 144 L N 0.684 121.855 121.223 -0.088 0.000 2.499 144 L HA 0.394 4.747 4.340 0.022 0.000 0.273 144 L C 0.846 177.673 176.870 -0.072 0.000 1.195 144 L CA 0.297 55.092 54.840 -0.076 0.000 0.882 144 L CB 0.320 42.335 42.059 -0.072 0.000 1.133 144 L HN 0.166 nan 8.230 nan 0.000 0.483 145 K N 6.200 126.563 120.400 -0.061 0.000 2.171 145 K HA 0.203 4.536 4.320 0.022 0.000 0.274 145 K C -0.919 175.650 176.600 -0.052 0.000 1.110 145 K CA -0.389 55.864 56.287 -0.057 0.000 0.952 145 K CB 0.127 32.597 32.500 -0.051 0.000 1.309 145 K HN 0.382 nan 8.250 nan 0.000 0.414 146 L N 3.842 125.035 121.223 -0.051 0.000 2.262 146 L HA 0.207 4.561 4.340 0.022 0.000 0.288 146 L C 0.052 176.909 176.870 -0.022 0.000 1.035 146 L CA -0.410 54.410 54.840 -0.034 0.000 0.820 146 L CB 0.708 42.746 42.059 -0.035 0.000 1.204 146 L HN 0.396 nan 8.230 nan 0.000 0.424 147 R N 4.352 124.838 120.500 -0.024 0.000 2.623 147 R HA 0.395 4.748 4.340 0.022 0.000 0.271 147 R C -1.202 175.116 176.300 0.030 0.000 1.043 147 R CA 0.175 56.270 56.100 -0.010 0.000 1.083 147 R CB 0.532 30.809 30.300 -0.038 0.000 0.974 147 R HN 0.566 nan 8.270 nan 0.000 0.436 148 V N 1.725 121.666 119.914 0.045 0.000 2.962 148 V HA 0.640 4.773 4.120 0.022 0.000 0.313 148 V C -2.487 173.653 176.094 0.076 0.000 1.099 148 V CA -2.466 59.879 62.300 0.075 0.000 0.971 148 V CB 1.982 33.851 31.823 0.076 0.000 1.028 148 V HN 0.704 nan 8.190 nan 0.000 0.430 149 P HA 0.100 nan 4.420 nan 0.000 0.272 149 P C -0.475 176.858 177.300 0.055 0.000 1.254 149 P CA -0.159 62.987 63.100 0.077 0.000 0.795 149 P CB 0.381 32.114 31.700 0.055 0.000 1.022 150 N N -0.118 118.609 118.700 0.045 0.000 3.050 150 N HA 0.320 5.074 4.740 0.022 0.000 0.289 150 N C -0.326 175.196 175.510 0.019 0.000 1.209 150 N CA 0.225 53.292 53.050 0.028 0.000 1.154 150 N CB -0.419 38.082 38.487 0.023 0.000 1.444 150 N HN 0.403 nan 8.380 nan 0.000 0.529 151 A N -0.277 122.562 122.820 0.031 0.000 2.459 151 A HA 0.647 4.980 4.320 0.022 0.000 0.296 151 A C 0.754 178.375 177.584 0.062 0.000 1.039 151 A CA -0.610 51.450 52.037 0.037 0.000 0.698 151 A CB 1.152 20.175 19.000 0.038 0.000 1.261 151 A HN 0.316 nan 8.150 nan 0.000 0.405 152 A N 1.381 124.247 122.820 0.075 0.000 1.933 152 A HA -0.032 4.301 4.320 0.022 0.000 0.218 152 A C 2.104 179.775 177.584 0.144 0.000 1.175 152 A CA 2.811 54.912 52.037 0.105 0.000 0.628 152 A CB -1.094 17.984 19.000 0.131 0.000 0.814 152 A HN 1.477 nan 8.150 nan 0.000 0.444 153 T N -1.030 113.634 114.554 0.182 0.000 2.821 153 T HA -0.129 4.234 4.350 0.022 0.000 0.267 153 T C 1.537 176.347 174.700 0.184 0.000 1.046 153 T CA 1.538 63.783 62.100 0.241 0.000 1.139 153 T CB -0.616 68.391 68.868 0.232 0.000 0.871 153 T HN 0.530 nan 8.240 nan 0.000 0.454 154 N N 1.499 120.288 118.700 0.148 0.000 2.216 154 N HA 0.094 4.847 4.740 0.022 0.000 0.183 154 N C 1.625 177.224 175.510 0.148 0.000 1.017 154 N CA 0.539 53.691 53.050 0.171 0.000 0.861 154 N CB -0.544 38.024 38.487 0.136 0.000 0.986 154 N HN 0.189 nan 8.380 nan 0.000 0.428 155 L N 0.865 122.137 121.223 0.081 0.000 2.012 155 L HA -0.104 4.249 4.340 0.022 0.000 0.210 155 L C 2.023 178.881 176.870 -0.021 0.000 1.073 155 L CA 1.587 56.442 54.840 0.026 0.000 0.748 155 L CB -0.786 41.281 42.059 0.013 0.000 0.891 155 L HN 0.199 nan 8.230 nan 0.000 0.431 156 A N -1.560 121.227 122.820 -0.055 0.000 1.930 156 A HA -0.273 4.061 4.320 0.022 0.000 0.217 156 A C 2.258 179.809 177.584 -0.056 0.000 1.175 156 A CA 1.626 53.547 52.037 -0.194 0.000 0.627 156 A CB -1.177 17.296 19.000 -0.880 0.000 0.815 156 A HN 0.655 nan 8.150 nan 0.000 0.443 157 Y N 0.968 121.226 120.300 -0.070 0.000 2.081 157 Y HA -0.234 4.328 4.550 0.020 0.000 0.280 157 Y C 2.614 178.500 175.900 -0.023 0.000 1.163 157 Y CA 1.628 59.725 58.100 -0.004 0.000 1.135 157 Y CB -0.832 37.633 38.460 0.008 0.000 0.970 157 Y HN 0.301 nan 8.280 nan 0.000 0.498 158 A N 0.618 123.297 122.820 -0.234 0.000 1.883 158 A HA -0.242 4.092 4.320 0.022 0.000 0.217 158 A C 2.387 179.797 177.584 -0.291 0.000 1.186 158 A CA 2.147 53.983 52.037 -0.335 0.000 0.624 158 A CB -0.916 18.005 19.000 -0.131 0.000 0.822 158 A HN 0.589 nan 8.150 nan 0.000 0.444 159 K N -1.663 118.602 120.400 -0.226 0.000 2.026 159 K HA -0.184 4.149 4.320 0.022 0.000 0.208 159 K C 1.813 178.204 176.600 -0.348 0.000 1.048 159 K CA 1.848 57.955 56.287 -0.299 0.000 0.929 159 K CB -0.378 31.898 32.500 -0.374 0.000 0.713 159 K HN 0.518 nan 8.250 nan 0.000 0.439 160 Y N 0.532 120.687 120.300 -0.243 0.000 2.373 160 Y HA -0.112 4.451 4.550 0.022 0.000 0.293 160 Y C 2.062 177.831 175.900 -0.218 0.000 1.129 160 Y CA 0.942 58.925 58.100 -0.195 0.000 1.226 160 Y CB 0.104 38.470 38.460 -0.157 0.000 1.000 160 Y HN 0.047 nan 8.280 nan 0.000 0.549 161 V N -3.100 116.698 119.914 -0.194 0.000 3.380 161 V HA 0.352 4.485 4.120 0.022 0.000 0.268 161 V C 1.564 177.477 176.094 -0.300 0.000 1.168 161 V CA 1.131 63.246 62.300 -0.309 0.000 1.156 161 V CB -0.453 31.080 31.823 -0.483 0.000 0.785 161 V HN 0.459 nan 8.190 nan 0.000 0.487 162 G N -0.747 107.901 108.800 -0.254 0.000 2.163 162 G HA2 0.006 3.979 3.960 0.022 0.000 0.213 162 G HA3 0.006 3.979 3.960 0.022 0.000 0.213 162 G C 0.358 175.140 174.900 -0.196 0.000 0.991 162 G CA 0.091 45.063 45.100 -0.212 0.000 0.653 162 G HN 1.494 nan 8.290 nan 0.000 0.518 163 A N -0.130 122.558 122.820 -0.220 0.000 2.280 163 A HA 0.804 5.137 4.320 0.022 0.000 0.268 163 A C 0.859 178.353 177.584 -0.151 0.000 1.111 163 A CA 0.810 52.741 52.037 -0.177 0.000 0.814 163 A CB 0.920 19.808 19.000 -0.187 0.000 1.093 163 A HN 1.498 nan 8.150 nan 0.000 0.498 164 S N 1.433 117.063 115.700 -0.117 0.000 2.532 164 S HA 0.552 5.035 4.470 0.022 0.000 0.318 164 S C -2.698 171.854 174.600 -0.082 0.000 1.083 164 S CA -1.662 56.479 58.200 -0.098 0.000 1.131 164 S CB 0.296 63.447 63.200 -0.082 0.000 0.973 164 S HN 0.484 nan 8.310 nan 0.000 0.468 165 P HA 0.316 nan 4.420 nan 0.000 0.278 165 P C -0.886 176.390 177.300 -0.040 0.000 1.238 165 P CA -0.358 62.709 63.100 -0.056 0.000 0.794 165 P CB 0.986 32.653 31.700 -0.055 0.000 0.955 166 T N 4.064 118.602 114.554 -0.026 0.000 2.892 166 T HA 0.396 4.759 4.350 0.022 0.000 0.311 166 T C -2.627 172.072 174.700 -0.002 0.000 1.033 166 T CA -1.501 60.589 62.100 -0.018 0.000 0.991 166 T CB 0.924 69.779 68.868 -0.022 0.000 0.981 166 T HN 0.258 nan 8.240 nan 0.000 0.457 167 P HA 0.440 nan 4.420 nan 0.000 0.276 167 P C -0.538 176.777 177.300 0.025 0.000 1.230 167 P CA -0.442 62.670 63.100 0.020 0.000 0.776 167 P CB 0.478 32.188 31.700 0.017 0.000 0.888 168 M N 0.325 119.951 119.600 0.044 0.000 2.643 168 M HA 0.732 5.226 4.480 0.022 0.000 0.276 168 M C -1.472 174.882 176.300 0.091 0.000 1.200 168 M CA -1.267 54.066 55.300 0.054 0.000 0.863 168 M CB 1.804 34.429 32.600 0.042 0.000 1.711 168 M HN 0.208 nan 8.290 nan 0.000 0.492 169 A N 1.290 124.169 122.820 0.099 0.000 2.483 169 A HA 0.369 4.702 4.320 0.022 0.000 0.238 169 A C 0.364 178.083 177.584 0.225 0.000 1.070 169 A CA -0.261 51.865 52.037 0.147 0.000 0.770 169 A CB -0.143 18.931 19.000 0.123 0.000 1.008 169 A HN 0.873 nan 8.150 nan 0.000 0.497 170 F N 2.458 122.463 119.950 0.092 0.000 2.120 170 F HA -0.249 4.288 4.527 0.018 0.000 0.300 170 F C 2.646 178.538 175.800 0.154 0.000 1.095 170 F CA 2.564 60.645 58.000 0.136 0.000 1.249 170 F CB -0.486 38.591 39.000 0.128 0.000 0.995 170 F HN 0.601 nan 8.300 nan 0.000 0.480 171 S N -0.840 114.952 115.700 0.153 0.000 2.442 171 S HA -0.190 4.293 4.470 0.022 0.000 0.236 171 S C 1.604 176.222 174.600 0.031 0.000 1.007 171 S CA 1.405 59.623 58.200 0.030 0.000 0.965 171 S CB -0.657 62.584 63.200 0.068 0.000 0.773 171 S HN 0.646 nan 8.310 nan 0.000 0.504 172 E N 0.482 120.721 120.200 0.065 0.000 2.474 172 E HA 0.150 4.513 4.350 0.022 0.000 0.194 172 E C 1.551 178.183 176.600 0.054 0.000 1.041 172 E CA 0.119 56.553 56.400 0.058 0.000 0.874 172 E CB 0.136 29.867 29.700 0.053 0.000 0.914 172 E HN 0.376 nan 8.360 nan 0.000 0.498 173 V N 0.648 120.597 119.914 0.058 0.000 2.379 173 V HA -0.268 3.865 4.120 0.022 0.000 0.245 173 V C 1.959 178.035 176.094 -0.030 0.000 1.044 173 V CA 1.663 63.949 62.300 -0.023 0.000 1.036 173 V CB -0.531 31.246 31.823 -0.076 0.000 0.664 173 V HN 0.344 nan 8.190 nan 0.000 0.453 174 Y N 0.447 120.779 120.300 0.054 0.000 2.114 174 Y HA -0.306 4.253 4.550 0.016 0.000 0.282 174 Y C 2.311 178.210 175.900 -0.002 0.000 1.165 174 Y CA 2.143 60.299 58.100 0.094 0.000 1.148 174 Y CB -0.162 38.379 38.460 0.134 0.000 0.972 174 Y HN 0.225 nan 8.280 nan 0.000 0.504 175 L N 0.448 121.789 121.223 0.195 0.000 2.046 175 L HA -0.088 4.265 4.340 0.022 0.000 0.208 175 L C 2.441 179.301 176.870 -0.017 0.000 1.077 175 L CA 2.060 56.962 54.840 0.103 0.000 0.747 175 L CB -1.278 40.839 42.059 0.096 0.000 0.896 175 L HN 0.272 nan 8.230 nan 0.000 0.432 176 A N -0.601 122.196 122.820 -0.037 0.000 1.933 176 A HA -0.160 4.173 4.320 0.022 0.000 0.218 176 A C 2.231 179.746 177.584 -0.114 0.000 1.175 176 A CA 1.995 53.992 52.037 -0.066 0.000 0.628 176 A CB -0.809 18.155 19.000 -0.060 0.000 0.814 176 A HN 0.512 nan 8.150 nan 0.000 0.444 177 L N -1.176 119.935 121.223 -0.187 0.000 2.072 177 L HA -0.173 4.181 4.340 0.022 0.000 0.205 177 L C 2.869 179.611 176.870 -0.214 0.000 1.079 177 L CA 1.340 56.044 54.840 -0.228 0.000 0.752 177 L CB -0.612 41.242 42.059 -0.342 0.000 0.906 177 L HN 0.429 nan 8.230 nan 0.000 0.436 178 Q N 0.544 120.183 119.800 -0.268 0.000 2.096 178 Q HA -0.221 4.132 4.340 0.022 0.000 0.204 178 Q C 2.091 178.032 176.000 -0.100 0.000 0.982 178 Q CA 2.509 58.185 55.803 -0.211 0.000 0.850 178 Q CB -0.209 28.426 28.738 -0.171 0.000 0.901 178 Q HN 0.611 nan 8.270 nan 0.000 0.422 179 T N -2.361 112.149 114.554 -0.073 0.000 3.129 179 T HA 0.051 4.414 4.350 0.022 0.000 0.251 179 T C 0.544 175.218 174.700 -0.045 0.000 1.117 179 T CA 0.436 62.510 62.100 -0.042 0.000 1.034 179 T CB -0.032 68.820 68.868 -0.026 0.000 0.968 179 T HN 0.321 nan 8.240 nan 0.000 0.526 180 N N 0.633 119.297 118.700 -0.061 0.000 2.714 180 N HA -0.215 4.538 4.740 0.022 0.000 0.250 180 N C 1.086 176.569 175.510 -0.046 0.000 1.117 180 N CA 0.774 53.792 53.050 -0.053 0.000 0.719 180 N CB -1.458 37.007 38.487 -0.038 0.000 1.081 180 N HN 0.700 nan 8.380 nan 0.000 0.557 181 A N -0.427 122.365 122.820 -0.047 0.000 1.972 181 A HA 0.067 4.400 4.320 0.022 0.000 0.219 181 A C 1.250 178.808 177.584 -0.044 0.000 1.169 181 A CA 1.879 53.893 52.037 -0.039 0.000 0.635 181 A CB 0.114 19.094 19.000 -0.033 0.000 0.810 181 A HN 0.492 nan 8.150 nan 0.000 0.446 182 V N -4.880 114.999 119.914 -0.057 0.000 3.126 182 V HA 0.583 4.716 4.120 0.022 0.000 0.314 182 V C -0.218 175.837 176.094 -0.065 0.000 1.138 182 V CA -0.557 61.707 62.300 -0.060 0.000 1.034 182 V CB 1.697 33.481 31.823 -0.066 0.000 1.075 182 V HN 0.113 nan 8.190 nan 0.000 0.442 183 D N 0.854 121.219 120.400 -0.058 0.000 2.366 183 D HA 0.417 5.070 4.640 0.022 0.000 0.205 183 D C 0.685 176.956 176.300 -0.050 0.000 1.022 183 D CA 1.572 55.542 54.000 -0.050 0.000 0.868 183 D CB 1.251 42.023 40.800 -0.047 0.000 0.953 183 D HN 1.051 nan 8.370 nan 0.000 0.514 184 G N -0.012 108.750 108.800 -0.062 0.000 2.495 184 G HA2 0.478 4.451 3.960 0.022 0.000 0.294 184 G HA3 0.478 4.451 3.960 0.022 0.000 0.294 184 G C -1.795 173.060 174.900 -0.075 0.000 1.397 184 G CA -0.658 44.408 45.100 -0.057 0.000 0.790 184 G HN 0.078 nan 8.290 nan 0.000 0.486 185 Q N -1.452 118.312 119.800 -0.061 0.000 2.707 185 Q HA 0.760 5.114 4.340 0.022 0.000 0.307 185 Q C -1.551 174.486 176.000 0.062 0.000 0.934 185 Q CA -0.958 54.822 55.803 -0.039 0.000 0.753 185 Q CB 1.552 30.183 28.738 -0.180 0.000 1.478 185 Q HN 0.751 nan 8.270 nan 0.000 0.458 186 E N 0.146 120.421 120.200 0.126 0.000 2.290 186 E HA 0.792 5.155 4.350 0.022 0.000 0.274 186 E C -1.393 175.323 176.600 0.193 0.000 0.889 186 E CA -0.514 56.009 56.400 0.205 0.000 0.760 186 E CB 1.783 31.661 29.700 0.296 0.000 1.206 186 E HN 0.725 nan 8.360 nan 0.000 0.419 187 N N 1.452 120.255 118.700 0.171 0.000 3.043 187 N HA 0.382 5.135 4.740 0.022 0.000 0.243 187 N C -2.941 172.627 175.510 0.096 0.000 1.347 187 N CA -1.736 51.402 53.050 0.147 0.000 0.896 187 N CB 2.024 40.693 38.487 0.303 0.000 1.501 187 N HN 0.320 nan 8.380 nan 0.000 0.504 188 P HA 0.106 nan 4.420 nan 0.000 0.270 188 P C 0.631 178.020 177.300 0.148 0.000 1.223 188 P CA -0.195 62.940 63.100 0.059 0.000 0.785 188 P CB 0.619 32.328 31.700 0.015 0.000 0.923 189 L N 1.045 122.369 121.223 0.169 0.000 2.043 189 L HA -0.289 4.064 4.340 0.022 0.000 0.212 189 L C 2.342 179.389 176.870 0.295 0.000 1.075 189 L CA 2.238 57.247 54.840 0.282 0.000 0.752 189 L CB -1.173 41.089 42.059 0.339 0.000 0.891 189 L HN 0.444 nan 8.230 nan 0.000 0.432 190 A N -0.078 122.836 122.820 0.156 0.000 1.933 190 A HA -0.138 4.196 4.320 0.022 0.000 0.218 190 A C 2.515 180.135 177.584 0.059 0.000 1.175 190 A CA 1.751 53.786 52.037 -0.003 0.000 0.628 190 A CB -0.556 18.285 19.000 -0.264 0.000 0.814 190 A HN 0.427 nan 8.150 nan 0.000 0.444 191 A N -0.653 122.257 122.820 0.150 0.000 1.929 191 A HA 0.104 4.437 4.320 0.022 0.000 0.216 191 A C 2.172 179.814 177.584 0.097 0.000 1.176 191 A CA 1.417 53.548 52.037 0.157 0.000 0.628 191 A CB -0.816 18.337 19.000 0.255 0.000 0.816 191 A HN 0.351 nan 8.150 nan 0.000 0.444 192 V N 0.372 120.430 119.914 0.240 0.000 2.324 192 V HA -0.362 3.771 4.120 0.022 0.000 0.250 192 V C 2.741 179.078 176.094 0.405 0.000 1.060 192 V CA 2.477 64.965 62.300 0.313 0.000 1.042 192 V CB -0.857 31.115 31.823 0.248 0.000 0.650 192 V HN 0.792 nan 8.190 nan 0.000 0.450 193 Q N -0.094 120.007 119.800 0.500 0.000 1.993 193 Q HA -0.213 4.140 4.340 0.022 0.000 0.202 193 Q C 2.304 178.412 176.000 0.181 0.000 0.984 193 Q CA 2.115 58.174 55.803 0.426 0.000 0.837 193 Q CB -0.319 28.405 28.738 -0.023 0.000 0.902 193 Q HN 0.598 nan 8.270 nan 0.000 0.423 194 A N 0.608 123.430 122.820 0.002 0.000 1.902 194 A HA -0.177 4.156 4.320 0.022 0.000 0.217 194 A C 1.937 179.420 177.584 -0.169 0.000 1.181 194 A CA 1.461 53.449 52.037 -0.082 0.000 0.623 194 A CB -0.403 18.550 19.000 -0.078 0.000 0.818 194 A HN 0.457 nan 8.150 nan 0.000 0.443 195 Q N -0.778 118.816 119.800 -0.345 0.000 2.403 195 Q HA 0.047 4.401 4.340 0.022 0.000 0.203 195 Q C -0.333 175.394 176.000 -0.456 0.000 0.932 195 Q CA 0.455 55.886 55.803 -0.620 0.000 0.945 195 Q CB 0.077 27.940 28.738 -1.458 0.000 1.045 195 Q HN 0.710 nan 8.270 nan 0.000 0.511 196 K N -0.198 120.048 120.400 -0.257 0.000 3.069 196 K HA -0.181 4.152 4.320 0.022 0.000 0.267 196 K C 0.173 176.683 176.600 -0.149 0.000 1.082 196 K CA 0.310 56.394 56.287 -0.337 0.000 0.782 196 K CB -1.634 30.689 32.500 -0.295 0.000 1.230 196 K HN 0.105 nan 8.250 nan 0.000 0.488 197 F N -0.115 119.837 119.950 0.004 0.000 2.365 197 F HA -0.140 4.397 4.527 0.017 0.000 0.300 197 F C 2.281 178.048 175.800 -0.057 0.000 1.090 197 F CA 1.288 59.274 58.000 -0.024 0.000 1.408 197 F CB -1.040 37.981 39.000 0.034 0.000 1.060 197 F HN 0.370 nan 8.300 nan 0.000 0.534 198 Y N -0.075 120.389 120.300 0.274 0.000 2.403 198 Y HA -0.089 4.476 4.550 0.025 0.000 0.291 198 Y C 1.672 177.642 175.900 0.116 0.000 1.143 198 Y CA 0.848 59.049 58.100 0.169 0.000 1.257 198 Y CB -1.585 37.052 38.460 0.295 0.000 0.984 198 Y HN 0.153 nan 8.280 nan 0.000 0.550 199 E N 0.682 120.740 120.200 -0.236 0.000 2.274 199 E HA -0.056 4.308 4.350 0.022 0.000 0.194 199 E C 1.232 177.800 176.600 -0.054 0.000 0.996 199 E CA 1.411 57.764 56.400 -0.078 0.000 0.840 199 E CB 0.088 29.755 29.700 -0.055 0.000 0.772 199 E HN 0.594 nan 8.360 nan 0.000 0.491 200 V N -2.420 117.424 119.914 -0.116 0.000 3.199 200 V HA 0.251 4.384 4.120 0.022 0.000 0.331 200 V C -0.392 175.635 176.094 -0.113 0.000 1.446 200 V CA -0.557 61.635 62.300 -0.181 0.000 1.120 200 V CB 0.454 32.011 31.823 -0.443 0.000 1.051 200 V HN -0.083 nan 8.190 nan 0.000 0.495 201 Q N 0.806 120.583 119.800 -0.038 0.000 2.269 201 Q HA 0.496 4.849 4.340 0.022 0.000 0.263 201 Q C -0.286 175.708 176.000 -0.010 0.000 0.983 201 Q CA -0.331 55.470 55.803 -0.002 0.000 0.777 201 Q CB 2.662 31.407 28.738 0.011 0.000 1.273 201 Q HN 0.154 nan 8.270 nan 0.000 0.440 202 K N 1.072 121.451 120.400 -0.035 0.000 2.365 202 K HA 0.184 4.518 4.320 0.022 0.000 0.197 202 K C 0.090 176.328 176.600 -0.604 0.000 1.042 202 K CA 0.724 56.825 56.287 -0.309 0.000 0.987 202 K CB 0.397 32.656 32.500 -0.401 0.000 0.779 202 K HN 0.329 nan 8.250 nan 0.000 0.484 203 F N 0.025 119.967 119.950 -0.014 0.000 2.576 203 F HA 0.418 4.957 4.527 0.021 0.000 0.313 203 F C -0.459 175.315 175.800 -0.044 0.000 1.078 203 F CA -1.432 56.555 58.000 -0.021 0.000 0.921 203 F CB 1.569 40.561 39.000 -0.013 0.000 1.232 203 F HN -0.306 nan 8.300 nan 0.000 0.459 204 L N 2.452 123.742 121.223 0.112 0.000 2.436 204 L HA 0.932 5.285 4.340 0.022 0.000 0.268 204 L C -1.365 175.513 176.870 0.013 0.000 0.974 204 L CA -0.566 54.282 54.840 0.013 0.000 0.826 204 L CB 1.657 43.649 42.059 -0.112 0.000 1.291 204 L HN 0.686 nan 8.230 nan 0.000 0.406 205 A N 5.660 128.486 122.820 0.010 0.000 2.343 205 A HA 0.728 5.061 4.320 0.022 0.000 0.316 205 A C -0.534 177.025 177.584 -0.042 0.000 1.104 205 A CA -0.653 51.368 52.037 -0.026 0.000 0.768 205 A CB 1.111 20.127 19.000 0.027 0.000 1.213 205 A HN 0.647 nan 8.150 nan 0.000 0.456 206 M N 3.830 123.358 119.600 -0.121 0.000 3.237 206 M HA 0.106 4.599 4.480 0.022 0.000 0.266 206 M C 1.329 177.604 176.300 -0.042 0.000 1.456 206 M CA 0.244 55.505 55.300 -0.066 0.000 1.593 206 M CB -1.037 31.512 32.600 -0.085 0.000 1.129 206 M HN 0.876 nan 8.290 nan 0.000 0.547 207 T N -2.286 112.273 114.554 0.007 0.000 3.067 207 T HA 0.017 4.380 4.350 0.022 0.000 0.257 207 T C 0.857 175.666 174.700 0.182 0.000 1.105 207 T CA 0.094 62.202 62.100 0.013 0.000 1.104 207 T CB -0.089 68.865 68.868 0.143 0.000 0.925 207 T HN 0.567 nan 8.240 nan 0.000 0.498 208 N N 2.262 121.025 118.700 0.106 0.000 2.721 208 N HA -0.193 4.560 4.740 0.022 0.000 0.249 208 N C 0.630 176.101 175.510 -0.064 0.000 1.072 208 N CA 1.253 54.337 53.050 0.056 0.000 0.710 208 N CB -1.654 36.925 38.487 0.154 0.000 0.993 208 N HN 0.876 nan 8.380 nan 0.000 0.547 209 H N -1.271 117.617 119.070 -0.302 0.000 2.486 209 H HA 0.287 4.856 4.556 0.021 0.000 0.287 209 H C 0.665 175.602 175.328 -0.652 0.000 1.010 209 H CA 0.372 55.938 56.048 -0.803 0.000 1.324 209 H CB 0.686 29.888 29.762 -0.933 0.000 1.446 209 H HN 0.292 nan 8.280 nan 0.000 0.537 210 I N 1.425 121.577 120.570 -0.697 0.000 2.582 210 I HA 0.254 4.437 4.170 0.022 0.000 0.292 210 I C -1.114 174.853 176.117 -0.250 0.000 1.066 210 I CA -1.000 60.087 61.300 -0.356 0.000 1.053 210 I CB 3.532 41.375 38.000 -0.263 0.000 1.241 210 I HN 0.031 nan 8.210 nan 0.000 0.421 211 L N 6.207 127.378 121.223 -0.087 0.000 2.305 211 L HA 0.554 4.907 4.340 0.022 0.000 0.284 211 L C -1.047 175.839 176.870 0.026 0.000 1.013 211 L CA -0.468 54.379 54.840 0.011 0.000 0.819 211 L CB 0.835 42.964 42.059 0.117 0.000 1.227 211 L HN 0.542 nan 8.230 nan 0.000 0.417 212 N N 3.639 122.310 118.700 -0.049 0.000 2.426 212 N HA 0.218 4.971 4.740 0.022 0.000 0.275 212 N C -0.858 174.605 175.510 -0.078 0.000 1.019 212 N CA -0.487 52.503 53.050 -0.101 0.000 0.941 212 N CB 1.524 39.875 38.487 -0.226 0.000 1.123 212 N HN 0.666 nan 8.380 nan 0.000 0.486 213 D N 0.780 121.179 120.400 -0.003 0.000 2.511 213 D HA 0.337 4.990 4.640 0.022 0.000 0.276 213 D C -0.490 175.731 176.300 -0.132 0.000 1.220 213 D CA -0.263 53.748 54.000 0.018 0.000 1.077 213 D CB 0.654 41.541 40.800 0.146 0.000 1.126 213 D HN 0.229 nan 8.370 nan 0.000 0.583 214 Q N -0.907 118.825 119.800 -0.114 0.000 2.313 214 Q HA 0.458 4.811 4.340 0.022 0.000 0.255 214 Q C -1.689 174.314 176.000 0.005 0.000 0.944 214 Q CA -0.246 55.459 55.803 -0.162 0.000 0.881 214 Q CB 1.307 29.797 28.738 -0.414 0.000 1.375 214 Q HN 0.492 nan 8.270 nan 0.000 0.422 215 L N 3.764 125.053 121.223 0.111 0.000 2.307 215 L HA 0.523 4.876 4.340 0.022 0.000 0.284 215 L C -0.725 176.318 176.870 0.288 0.000 1.023 215 L CA -0.939 54.022 54.840 0.202 0.000 0.810 215 L CB 1.044 43.184 42.059 0.135 0.000 1.231 215 L HN 0.670 nan 8.230 nan 0.000 0.423 216 Y N 4.176 124.566 120.300 0.150 0.000 2.452 216 Y HA 0.403 4.968 4.550 0.025 0.000 0.348 216 Y C 0.040 175.910 175.900 -0.050 0.000 0.985 216 Y CA -0.288 57.832 58.100 0.033 0.000 1.214 216 Y CB 0.741 39.146 38.460 -0.092 0.000 1.136 216 Y HN 0.357 nan 8.280 nan 0.000 0.523 217 L N 4.556 125.774 121.223 -0.008 0.000 2.346 217 L HA 0.695 5.048 4.340 0.022 0.000 0.274 217 L C -0.751 176.080 176.870 -0.066 0.000 1.007 217 L CA -1.128 53.695 54.840 -0.028 0.000 0.818 217 L CB 1.959 44.020 42.059 0.003 0.000 1.284 217 L HN 0.313 nan 8.230 nan 0.000 0.424 218 V N 1.687 121.527 119.914 -0.123 0.000 2.680 218 V HA 0.404 4.537 4.120 0.022 0.000 0.309 218 V C 0.052 175.991 176.094 -0.258 0.000 1.052 218 V CA -0.372 61.764 62.300 -0.273 0.000 0.908 218 V CB 2.331 33.987 31.823 -0.278 0.000 1.001 218 V HN 0.828 nan 8.190 nan 0.000 0.431 219 S N 4.802 120.331 115.700 -0.285 0.000 2.516 219 S HA 0.101 4.585 4.470 0.022 0.000 0.282 219 S C 1.205 175.739 174.600 -0.109 0.000 1.286 219 S CA -0.130 57.967 58.200 -0.172 0.000 1.066 219 S CB 0.211 63.309 63.200 -0.169 0.000 0.884 219 S HN 0.860 nan 8.310 nan 0.000 0.491 220 N N 3.943 122.606 118.700 -0.061 0.000 2.149 220 N HA -0.103 4.650 4.740 0.022 0.000 0.188 220 N C 1.453 176.974 175.510 0.018 0.000 1.019 220 N CA 1.125 54.179 53.050 0.006 0.000 0.857 220 N CB -0.234 38.254 38.487 0.002 0.000 0.997 220 N HN 0.667 nan 8.380 nan 0.000 0.426 221 E N -0.063 120.129 120.200 -0.014 0.000 2.160 221 E HA -0.086 4.277 4.350 0.022 0.000 0.195 221 E C 1.561 178.159 176.600 -0.003 0.000 0.991 221 E CA 1.029 57.424 56.400 -0.009 0.000 0.810 221 E CB -0.354 29.334 29.700 -0.020 0.000 0.742 221 E HN 0.425 nan 8.360 nan 0.000 0.466 222 T N -0.004 114.534 114.554 -0.026 0.000 2.901 222 T HA -0.066 4.297 4.350 0.022 0.000 0.252 222 T C 1.681 176.394 174.700 0.022 0.000 1.035 222 T CA 0.438 62.522 62.100 -0.028 0.000 1.142 222 T CB -0.392 68.400 68.868 -0.126 0.000 0.869 222 T HN 0.121 nan 8.240 nan 0.000 0.442 223 Y N 3.173 123.403 120.300 -0.117 0.000 2.224 223 Y HA -0.128 4.436 4.550 0.023 0.000 0.289 223 Y C 2.327 178.192 175.900 -0.058 0.000 1.146 223 Y CA 1.211 59.261 58.100 -0.083 0.000 1.182 223 Y CB -0.210 38.213 38.460 -0.061 0.000 0.983 223 Y HN 0.217 nan 8.280 nan 0.000 0.524 224 K N 0.536 120.965 120.400 0.050 0.000 2.283 224 K HA -0.194 4.140 4.320 0.022 0.000 0.202 224 K C 1.569 178.143 176.600 -0.043 0.000 1.048 224 K CA 1.723 58.000 56.287 -0.017 0.000 0.948 224 K CB -0.518 31.991 32.500 0.014 0.000 0.742 224 K HN 0.604 nan 8.250 nan 0.000 0.458 225 E N 1.382 121.568 120.200 -0.024 0.000 2.371 225 E HA -0.005 4.358 4.350 0.022 0.000 0.194 225 E C 0.225 176.810 176.600 -0.025 0.000 1.012 225 E CA -0.122 56.290 56.400 0.020 0.000 0.860 225 E CB -0.055 29.705 29.700 0.101 0.000 0.811 225 E HN 0.260 nan 8.360 nan 0.000 0.502 226 L N 3.026 124.145 121.223 -0.174 0.000 2.319 226 L HA 0.326 4.679 4.340 0.022 0.000 0.280 226 L C -2.114 174.630 176.870 -0.210 0.000 1.099 226 L CA -2.310 52.349 54.840 -0.301 0.000 0.828 226 L CB 0.485 42.312 42.059 -0.386 0.000 1.150 226 L HN -0.089 nan 8.230 nan 0.000 0.442 227 P HA -0.103 nan 4.420 nan 0.000 0.267 227 P C 0.521 177.740 177.300 -0.136 0.000 1.201 227 P CA -0.072 62.972 63.100 -0.093 0.000 0.775 227 P CB 0.576 32.254 31.700 -0.037 0.000 0.854 228 E N 2.303 122.435 120.200 -0.112 0.000 2.204 228 E HA -0.231 4.132 4.350 0.022 0.000 0.195 228 E C 0.963 177.504 176.600 -0.099 0.000 0.990 228 E CA 1.480 57.804 56.400 -0.126 0.000 0.821 228 E CB -0.230 29.419 29.700 -0.086 0.000 0.750 228 E HN 0.517 nan 8.360 nan 0.000 0.477 229 D N 0.351 120.709 120.400 -0.070 0.000 2.178 229 D HA -0.181 4.473 4.640 0.022 0.000 0.202 229 D C 2.229 178.494 176.300 -0.058 0.000 0.974 229 D CA 0.586 54.556 54.000 -0.049 0.000 0.841 229 D CB -0.561 40.220 40.800 -0.031 0.000 0.953 229 D HN 0.308 nan 8.370 nan 0.000 0.478 230 L N -0.057 121.113 121.223 -0.089 0.000 2.209 230 L HA -0.066 4.287 4.340 0.022 0.000 0.207 230 L C 2.815 179.621 176.870 -0.107 0.000 1.094 230 L CA 0.543 55.320 54.840 -0.104 0.000 0.790 230 L CB -0.388 41.573 42.059 -0.164 0.000 0.932 230 L HN -0.060 nan 8.230 nan 0.000 0.447 231 Q N 0.374 120.061 119.800 -0.187 0.000 2.077 231 Q HA -0.299 4.054 4.340 0.022 0.000 0.206 231 Q C 2.178 178.183 176.000 0.008 0.000 0.989 231 Q CA 1.901 57.558 55.803 -0.244 0.000 0.853 231 Q CB -0.148 28.253 28.738 -0.561 0.000 0.907 231 Q HN 0.354 nan 8.270 nan 0.000 0.418 232 K N 0.407 120.799 120.400 -0.013 0.000 2.057 232 K HA -0.135 4.198 4.320 0.022 0.000 0.207 232 K C 1.998 178.627 176.600 0.049 0.000 1.049 232 K CA 0.986 57.294 56.287 0.034 0.000 0.931 232 K CB 0.029 32.532 32.500 0.006 0.000 0.714 232 K HN 0.007 nan 8.250 nan 0.000 0.440 233 V N 0.701 120.628 119.914 0.022 0.000 2.282 233 V HA -0.270 3.863 4.120 0.022 0.000 0.249 233 V C 2.282 178.411 176.094 0.059 0.000 1.057 233 V CA 1.763 64.074 62.300 0.019 0.000 1.032 233 V CB -0.245 31.569 31.823 -0.015 0.000 0.645 233 V HN 0.191 nan 8.190 nan 0.000 0.447 234 V N -0.169 119.814 119.914 0.115 0.000 2.307 234 V HA -0.243 3.890 4.120 0.022 0.000 0.245 234 V C 2.442 178.726 176.094 0.317 0.000 1.045 234 V CA 2.284 64.724 62.300 0.233 0.000 1.024 234 V CB -0.637 31.412 31.823 0.377 0.000 0.651 234 V HN 0.545 nan 8.190 nan 0.000 0.449 235 K N 0.709 121.270 120.400 0.268 0.000 2.026 235 K HA -0.188 4.145 4.320 0.022 0.000 0.208 235 K C 1.750 178.423 176.600 0.122 0.000 1.048 235 K CA 1.974 58.378 56.287 0.196 0.000 0.929 235 K CB -0.631 31.984 32.500 0.191 0.000 0.713 235 K HN 0.421 nan 8.250 nan 0.000 0.439 236 D N 0.124 120.583 120.400 0.098 0.000 2.117 236 D HA -0.127 4.527 4.640 0.022 0.000 0.197 236 D C 1.771 178.113 176.300 0.071 0.000 0.987 236 D CA 1.602 55.637 54.000 0.057 0.000 0.829 236 D CB -0.398 40.424 40.800 0.037 0.000 0.961 236 D HN 0.366 nan 8.370 nan 0.000 0.460 237 A N 1.005 123.897 122.820 0.121 0.000 1.902 237 A HA -0.040 4.293 4.320 0.022 0.000 0.217 237 A C 2.316 180.065 177.584 0.276 0.000 1.181 237 A CA 2.164 54.310 52.037 0.182 0.000 0.623 237 A CB -0.675 18.398 19.000 0.122 0.000 0.818 237 A HN 0.236 nan 8.150 nan 0.000 0.443 238 A N -0.364 122.603 122.820 0.244 0.000 1.933 238 A HA -0.143 4.191 4.320 0.022 0.000 0.218 238 A C 1.945 179.343 177.584 -0.311 0.000 1.175 238 A CA 1.610 53.506 52.037 -0.235 0.000 0.628 238 A CB -0.394 18.463 19.000 -0.239 0.000 0.814 238 A HN 0.495 nan 8.150 nan 0.000 0.444 239 E N 0.391 120.524 120.200 -0.112 0.000 2.072 239 E HA -0.157 4.206 4.350 0.022 0.000 0.191 239 E C 1.654 178.216 176.600 -0.063 0.000 0.985 239 E CA 1.087 57.430 56.400 -0.094 0.000 0.801 239 E CB -0.420 29.252 29.700 -0.047 0.000 0.750 239 E HN 0.566 nan 8.360 nan 0.000 0.452 240 N N 1.042 119.731 118.700 -0.018 0.000 2.142 240 N HA -0.105 4.648 4.740 0.022 0.000 0.186 240 N C 1.785 177.324 175.510 0.049 0.000 1.023 240 N CA 1.358 54.419 53.050 0.018 0.000 0.852 240 N CB -0.345 38.158 38.487 0.027 0.000 0.998 240 N HN 0.133 nan 8.380 nan 0.000 0.424 241 A N 0.975 123.807 122.820 0.021 0.000 1.902 241 A HA 0.032 4.366 4.320 0.022 0.000 0.217 241 A C 2.358 180.006 177.584 0.105 0.000 1.181 241 A CA 1.878 53.977 52.037 0.102 0.000 0.623 241 A CB -0.800 18.255 19.000 0.092 0.000 0.818 241 A HN 0.311 nan 8.150 nan 0.000 0.443 242 A N -0.102 122.619 122.820 -0.166 0.000 1.902 242 A HA -0.173 4.160 4.320 0.022 0.000 0.217 242 A C 2.103 179.754 177.584 0.113 0.000 1.181 242 A CA 1.850 53.854 52.037 -0.055 0.000 0.623 242 A CB -0.431 18.485 19.000 -0.141 0.000 0.818 242 A HN 0.557 nan 8.150 nan 0.000 0.443 243 K N -1.741 118.721 120.400 0.103 0.000 2.057 243 K HA -0.171 4.163 4.320 0.022 0.000 0.207 243 K C 2.007 178.728 176.600 0.203 0.000 1.049 243 K CA 1.711 58.078 56.287 0.134 0.000 0.931 243 K CB -0.395 32.163 32.500 0.097 0.000 0.714 243 K HN 0.603 nan 8.250 nan 0.000 0.440 244 Y N 1.176 121.538 120.300 0.103 0.000 2.181 244 Y HA -0.273 4.290 4.550 0.022 0.000 0.288 244 Y C 2.274 178.282 175.900 0.181 0.000 1.146 244 Y CA 1.806 59.973 58.100 0.113 0.000 1.164 244 Y CB -0.692 37.822 38.460 0.091 0.000 0.982 244 Y HN 0.206 nan 8.280 nan 0.000 0.515 245 H N -1.007 118.080 119.070 0.028 0.000 2.289 245 H HA -0.189 4.379 4.556 0.021 0.000 0.296 245 H C 2.025 177.403 175.328 0.084 0.000 1.091 245 H CA 2.370 58.436 56.048 0.030 0.000 1.274 245 H CB -0.132 29.767 29.762 0.230 0.000 1.364 245 H HN 0.344 nan 8.280 nan 0.000 0.490 246 T N 0.400 115.117 114.554 0.271 0.000 2.720 246 T HA -0.188 4.175 4.350 0.022 0.000 0.268 246 T C 1.912 176.713 174.700 0.169 0.000 1.037 246 T CA 1.615 63.822 62.100 0.178 0.000 1.144 246 T CB -0.223 68.679 68.868 0.056 0.000 0.864 246 T HN 0.353 nan 8.240 nan 0.000 0.444 247 K N 0.784 121.237 120.400 0.088 0.000 2.063 247 K HA -0.059 4.275 4.320 0.022 0.000 0.208 247 K C 2.258 178.837 176.600 -0.035 0.000 1.048 247 K CA 1.127 57.437 56.287 0.039 0.000 0.928 247 K CB -0.348 32.179 32.500 0.046 0.000 0.713 247 K HN 0.295 nan 8.250 nan 0.000 0.442 248 L N 0.045 121.163 121.223 -0.176 0.000 2.013 248 L HA -0.210 4.144 4.340 0.022 0.000 0.212 248 L C 2.384 179.093 176.870 -0.269 0.000 1.073 248 L CA 1.501 56.153 54.840 -0.314 0.000 0.753 248 L CB -0.480 41.254 42.059 -0.543 0.000 0.890 248 L HN 0.170 nan 8.230 nan 0.000 0.432 249 F N -0.975 118.902 119.950 -0.121 0.000 2.146 249 F HA -0.176 4.364 4.527 0.020 0.000 0.298 249 F C 2.389 178.206 175.800 0.028 0.000 1.096 249 F CA 1.164 59.104 58.000 -0.100 0.000 1.275 249 F CB -0.671 38.191 39.000 -0.229 0.000 1.008 249 F HN -0.242 nan 8.300 nan 0.000 0.480 250 V N 0.003 120.082 119.914 0.275 0.000 2.343 250 V HA -0.296 3.838 4.120 0.022 0.000 0.247 250 V C 1.867 178.018 176.094 0.095 0.000 1.051 250 V CA 2.101 64.522 62.300 0.202 0.000 1.036 250 V CB -0.554 31.346 31.823 0.128 0.000 0.654 250 V HN 0.239 nan 8.190 nan 0.000 0.451 251 D N 0.661 121.080 120.400 0.033 0.000 2.117 251 D HA -0.085 4.569 4.640 0.022 0.000 0.198 251 D C 2.233 178.513 176.300 -0.033 0.000 0.982 251 D CA 1.545 55.540 54.000 -0.008 0.000 0.828 251 D CB -0.682 40.094 40.800 -0.039 0.000 0.967 251 D HN 0.451 nan 8.370 nan 0.000 0.464 252 G N 0.635 109.389 108.800 -0.076 0.000 2.432 252 G HA2 -0.260 3.714 3.960 0.022 0.000 0.219 252 G HA3 -0.260 3.714 3.960 0.022 0.000 0.219 252 G C 1.457 176.346 174.900 -0.019 0.000 1.135 252 G CA 0.457 45.493 45.100 -0.107 0.000 0.767 252 G HN 0.293 nan 8.290 nan 0.000 0.550 253 E N 0.330 120.563 120.200 0.055 0.000 2.274 253 E HA -0.073 4.290 4.350 0.022 0.000 0.194 253 E C 2.321 178.975 176.600 0.090 0.000 0.996 253 E CA 0.985 57.448 56.400 0.105 0.000 0.840 253 E CB 0.020 29.821 29.700 0.169 0.000 0.772 253 E HN 0.670 nan 8.360 nan 0.000 0.491 254 K N -0.123 120.313 120.400 0.061 0.000 2.379 254 K HA 0.035 4.368 4.320 0.022 0.000 0.194 254 K C 0.620 177.239 176.600 0.031 0.000 1.031 254 K CA 0.667 56.984 56.287 0.051 0.000 1.037 254 K CB 0.500 33.026 32.500 0.043 0.000 0.824 254 K HN -0.100 nan 8.250 nan 0.000 0.516 255 D N 0.811 121.214 120.400 0.004 0.000 2.423 255 D HA 0.111 4.764 4.640 0.022 0.000 0.212 255 D C 1.604 177.880 176.300 -0.040 0.000 1.060 255 D CA 0.225 54.210 54.000 -0.025 0.000 0.872 255 D CB 0.358 41.120 40.800 -0.063 0.000 1.012 255 D HN 0.098 nan 8.370 nan 0.000 0.503 256 L N 0.416 121.615 121.223 -0.041 0.000 2.418 256 L HA 0.008 4.361 4.340 0.022 0.000 0.218 256 L C 2.148 179.007 176.870 -0.018 0.000 1.125 256 L CA 0.113 54.874 54.840 -0.132 0.000 0.835 256 L CB 0.245 42.206 42.059 -0.164 0.000 0.953 256 L HN -0.116 nan 8.230 nan 0.000 0.454 257 V N -0.185 119.793 119.914 0.107 0.000 2.287 257 V HA -0.324 3.809 4.120 0.022 0.000 0.248 257 V C 2.523 178.671 176.094 0.091 0.000 1.053 257 V CA 2.502 64.899 62.300 0.162 0.000 1.027 257 V CB -0.682 31.228 31.823 0.145 0.000 0.646 257 V HN 0.489 nan 8.190 nan 0.000 0.447 258 T N 0.060 114.638 114.554 0.041 0.000 2.720 258 T HA -0.234 4.129 4.350 0.022 0.000 0.268 258 T C 1.644 176.323 174.700 -0.034 0.000 1.037 258 T CA 2.132 64.238 62.100 0.010 0.000 1.144 258 T CB -0.418 68.454 68.868 0.006 0.000 0.864 258 T HN 0.488 nan 8.240 nan 0.000 0.444 259 F N 1.230 121.044 119.950 -0.227 0.000 2.084 259 F HA -0.013 4.527 4.527 0.021 0.000 0.296 259 F C 1.711 177.306 175.800 -0.343 0.000 1.111 259 F CA 1.067 58.852 58.000 -0.358 0.000 1.224 259 F CB -0.484 38.168 39.000 -0.580 0.000 0.991 259 F HN 0.061 nan 8.300 nan 0.000 0.471 260 F N 1.203 121.062 119.950 -0.151 0.000 2.186 260 F HA -0.091 4.449 4.527 0.022 0.000 0.299 260 F C 2.437 178.093 175.800 -0.240 0.000 1.090 260 F CA 1.498 59.343 58.000 -0.258 0.000 1.307 260 F CB -1.187 37.803 39.000 -0.016 0.000 1.019 260 F HN 0.077 nan 8.300 nan 0.000 0.489 261 E N 0.066 120.279 120.200 0.022 0.000 2.110 261 E HA -0.238 4.126 4.350 0.022 0.000 0.193 261 E C 2.146 178.689 176.600 -0.096 0.000 0.988 261 E CA 1.050 57.437 56.400 -0.021 0.000 0.804 261 E CB -0.189 29.517 29.700 0.010 0.000 0.745 261 E HN 0.324 nan 8.360 nan 0.000 0.458 262 K N 0.550 120.847 120.400 -0.171 0.000 2.147 262 K HA -0.141 4.192 4.320 0.022 0.000 0.205 262 K C 1.764 178.226 176.600 -0.230 0.000 1.049 262 K CA 0.913 57.085 56.287 -0.192 0.000 0.936 262 K CB 0.260 32.628 32.500 -0.219 0.000 0.722 262 K HN -0.021 nan 8.250 nan 0.000 0.446 263 Q N -0.763 118.832 119.800 -0.341 0.000 2.444 263 Q HA 0.050 4.404 4.340 0.022 0.000 0.206 263 Q C 0.882 176.824 176.000 -0.097 0.000 0.948 263 Q CA 0.939 56.586 55.803 -0.260 0.000 0.946 263 Q CB 1.021 29.482 28.738 -0.462 0.000 1.027 263 Q HN 0.613 nan 8.270 nan 0.000 0.513 264 G N -0.140 108.604 108.800 -0.094 0.000 2.175 264 G HA2 -0.242 3.731 3.960 0.022 0.000 0.244 264 G HA3 -0.242 3.731 3.960 0.022 0.000 0.244 264 G C 0.193 175.034 174.900 -0.097 0.000 0.982 264 G CA 0.161 45.216 45.100 -0.075 0.000 0.641 264 G HN 0.226 nan 8.290 nan 0.000 0.527 265 V N 0.946 120.819 119.914 -0.069 0.000 2.614 265 V HA 0.510 4.643 4.120 0.022 0.000 0.291 265 V C 0.705 176.732 176.094 -0.111 0.000 1.049 265 V CA 0.078 62.316 62.300 -0.102 0.000 1.038 265 V CB 1.590 33.400 31.823 -0.021 0.000 0.980 265 V HN 0.441 nan 8.190 nan 0.000 0.481 266 K N 5.398 125.671 120.400 -0.213 0.000 2.211 266 K HA 0.528 4.861 4.320 0.022 0.000 0.275 266 K C -0.899 175.714 176.600 0.021 0.000 1.024 266 K CA -0.083 56.146 56.287 -0.096 0.000 0.887 266 K CB 0.665 33.077 32.500 -0.146 0.000 1.084 266 K HN 0.580 nan 8.250 nan 0.000 0.463 267 I N 4.484 125.086 120.570 0.053 0.000 2.354 267 I HA 0.281 4.464 4.170 0.022 0.000 0.292 267 I C 0.115 176.240 176.117 0.015 0.000 0.989 267 I CA -0.740 60.575 61.300 0.024 0.000 1.188 267 I CB 1.763 39.782 38.000 0.031 0.000 1.342 267 I HN 0.764 nan 8.210 nan 0.000 0.457 268 T N 1.289 115.806 114.554 -0.061 0.000 2.932 268 T HA 0.469 4.832 4.350 0.022 0.000 0.289 268 T C -0.298 174.224 174.700 -0.295 0.000 1.039 268 T CA -0.720 61.353 62.100 -0.044 0.000 1.024 268 T CB 1.648 70.545 68.868 0.048 0.000 1.090 268 T HN 0.504 nan 8.240 nan 0.000 0.496 269 H N 1.789 120.892 119.070 0.055 0.000 2.348 269 H HA 0.320 4.889 4.556 0.023 0.000 0.232 269 H C -2.344 173.000 175.328 0.027 0.000 1.419 269 H CA -1.293 54.776 56.048 0.035 0.000 1.416 269 H CB 0.472 30.256 29.762 0.038 0.000 1.510 269 H HN 0.579 nan 8.280 nan 0.000 0.507 270 P HA -0.044 nan 4.420 nan 0.000 0.269 270 P C 0.261 177.600 177.300 0.065 0.000 1.215 270 P CA -0.206 62.944 63.100 0.083 0.000 0.780 270 P CB 1.360 33.121 31.700 0.102 0.000 0.898 271 D N 1.584 122.054 120.400 0.117 0.000 2.434 271 D HA -0.005 4.648 4.640 0.022 0.000 0.252 271 D C 0.990 177.373 176.300 0.139 0.000 1.185 271 D CA 0.152 54.215 54.000 0.105 0.000 0.886 271 D CB 0.307 41.172 40.800 0.107 0.000 1.148 271 D HN 0.245 nan 8.370 nan 0.000 0.483 272 L N 3.673 124.923 121.223 0.045 0.000 2.558 272 L HA -0.026 4.327 4.340 0.022 0.000 0.225 272 L C 2.265 179.170 176.870 0.059 0.000 1.128 272 L CA -0.198 54.651 54.840 0.014 0.000 0.868 272 L CB 0.049 42.034 42.059 -0.123 0.000 1.006 272 L HN 0.322 nan 8.230 nan 0.000 0.454 273 V N 1.219 121.168 119.914 0.060 0.000 2.282 273 V HA -0.184 3.949 4.120 0.022 0.000 0.249 273 V C -0.171 175.956 176.094 0.054 0.000 1.057 273 V CA 2.162 64.481 62.300 0.032 0.000 1.032 273 V CB -1.405 30.437 31.823 0.032 0.000 0.645 273 V HN 0.386 nan 8.190 nan 0.000 0.447 274 P HA -0.065 nan 4.420 nan 0.000 0.222 274 P C 1.583 178.906 177.300 0.038 0.000 1.153 274 P CA 1.267 64.395 63.100 0.046 0.000 0.798 274 P CB -0.094 31.612 31.700 0.010 0.000 0.796 275 F N 0.931 120.867 119.950 -0.022 0.000 2.102 275 F HA -0.123 4.416 4.527 0.021 0.000 0.298 275 F C 2.356 178.141 175.800 -0.024 0.000 1.105 275 F CA 1.435 59.458 58.000 0.038 0.000 1.239 275 F CB -0.691 38.390 39.000 0.136 0.000 0.991 275 F HN -0.176 nan 8.300 nan 0.000 0.474 276 K N 0.272 120.630 120.400 -0.069 0.000 2.057 276 K HA -0.195 4.138 4.320 0.022 0.000 0.207 276 K C 1.874 178.477 176.600 0.006 0.000 1.049 276 K CA 1.726 57.925 56.287 -0.146 0.000 0.931 276 K CB -0.324 32.021 32.500 -0.258 0.000 0.714 276 K HN 0.302 nan 8.250 nan 0.000 0.440 277 E N 0.549 120.751 120.200 0.003 0.000 2.097 277 E HA -0.211 4.152 4.350 0.022 0.000 0.196 277 E C 2.101 178.692 176.600 -0.016 0.000 1.000 277 E CA 1.731 58.132 56.400 0.002 0.000 0.804 277 E CB -0.109 29.592 29.700 0.002 0.000 0.740 277 E HN 0.342 nan 8.360 nan 0.000 0.454 278 S N 0.231 115.927 115.700 -0.008 0.000 2.447 278 S HA -0.089 4.394 4.470 0.022 0.000 0.233 278 S C 1.845 176.431 174.600 -0.023 0.000 1.006 278 S CA 0.684 58.882 58.200 -0.003 0.000 0.957 278 S CB -0.000 63.184 63.200 -0.026 0.000 0.773 278 S HN 0.098 nan 8.310 nan 0.000 0.507 279 M N 1.245 120.787 119.600 -0.097 0.000 2.562 279 M HA 0.194 4.687 4.480 0.022 0.000 0.257 279 M C 1.767 177.601 176.300 -0.777 0.000 1.099 279 M CA 0.689 55.761 55.300 -0.380 0.000 1.099 279 M CB -0.938 31.476 32.600 -0.310 0.000 1.427 279 M HN 0.410 nan 8.290 nan 0.000 0.489 280 K N 0.506 120.657 120.400 -0.415 0.000 2.063 280 K HA -0.137 4.196 4.320 0.022 0.000 0.208 280 K C -0.644 175.847 176.600 -0.180 0.000 1.048 280 K CA 1.277 57.405 56.287 -0.265 0.000 0.928 280 K CB -1.219 31.263 32.500 -0.030 0.000 0.713 280 K HN 0.245 nan 8.250 nan 0.000 0.442 281 P HA -0.167 nan 4.420 nan 0.000 0.219 281 P C 1.078 178.313 177.300 -0.108 0.000 1.150 281 P CA 0.984 64.070 63.100 -0.024 0.000 0.814 281 P CB -0.034 31.744 31.700 0.131 0.000 0.787 282 Y N 0.038 119.914 120.300 -0.706 0.000 2.145 282 Y HA -0.241 4.323 4.550 0.023 0.000 0.286 282 Y C 2.114 177.910 175.900 -0.172 0.000 1.145 282 Y CA 1.278 58.912 58.100 -0.777 0.000 1.148 282 Y CB -1.271 36.441 38.460 -1.247 0.000 0.981 282 Y HN -0.111 nan 8.280 nan 0.000 0.507 283 Y N -0.078 120.083 120.300 -0.230 0.000 2.165 283 Y HA -0.164 4.399 4.550 0.022 0.000 0.286 283 Y C 2.803 178.683 175.900 -0.033 0.000 1.155 283 Y CA 0.783 58.765 58.100 -0.196 0.000 1.164 283 Y CB -1.647 36.745 38.460 -0.113 0.000 0.978 283 Y HN 0.202 nan 8.280 nan 0.000 0.513 284 A N -0.034 122.867 122.820 0.134 0.000 1.902 284 A HA -0.236 4.097 4.320 0.022 0.000 0.217 284 A C 2.213 179.853 177.584 0.092 0.000 1.181 284 A CA 1.930 54.028 52.037 0.103 0.000 0.623 284 A CB -0.648 18.399 19.000 0.077 0.000 0.818 284 A HN 0.386 nan 8.150 nan 0.000 0.443 285 E N -0.691 119.575 120.200 0.111 0.000 2.072 285 E HA -0.170 4.193 4.350 0.022 0.000 0.191 285 E C 1.625 178.296 176.600 0.117 0.000 0.985 285 E CA 1.433 57.917 56.400 0.140 0.000 0.801 285 E CB -0.500 29.351 29.700 0.251 0.000 0.750 285 E HN 0.571 nan 8.360 nan 0.000 0.452 286 F N 0.052 119.961 119.950 -0.067 0.000 2.126 286 F HA -0.196 4.344 4.527 0.021 0.000 0.299 286 F C 1.925 177.689 175.800 -0.060 0.000 1.096 286 F CA 1.531 59.469 58.000 -0.103 0.000 1.255 286 F CB -0.420 38.426 39.000 -0.256 0.000 0.997 286 F HN -0.047 nan 8.300 nan 0.000 0.479 287 V N 0.958 120.828 119.914 -0.075 0.000 2.427 287 V HA -0.275 3.859 4.120 0.022 0.000 0.248 287 V C 2.526 178.523 176.094 -0.161 0.000 1.051 287 V CA 2.180 64.381 62.300 -0.165 0.000 1.048 287 V CB -0.737 31.086 31.823 0.000 0.000 0.666 287 V HN 0.366 nan 8.190 nan 0.000 0.456 288 K N -0.496 119.857 120.400 -0.078 0.000 2.025 288 K HA -0.199 4.134 4.320 0.022 0.000 0.207 288 K C 2.279 178.830 176.600 -0.081 0.000 1.049 288 K CA 1.364 57.619 56.287 -0.052 0.000 0.933 288 K CB -0.046 32.454 32.500 -0.000 0.000 0.714 288 K HN 0.356 nan 8.250 nan 0.000 0.438 289 Q N -0.241 119.500 119.800 -0.099 0.000 2.083 289 Q HA -0.081 4.273 4.340 0.022 0.000 0.198 289 Q C 2.005 177.909 176.000 -0.159 0.000 0.969 289 Q CA 1.966 57.714 55.803 -0.092 0.000 0.838 289 Q CB -0.140 28.574 28.738 -0.040 0.000 0.900 289 Q HN 0.555 nan 8.270 nan 0.000 0.436 290 T N -3.137 111.220 114.554 -0.327 0.000 3.086 290 T HA 0.391 4.754 4.350 0.022 0.000 0.250 290 T C 1.067 175.607 174.700 -0.267 0.000 1.074 290 T CA 0.515 62.402 62.100 -0.355 0.000 0.988 290 T CB 0.299 68.767 68.868 -0.665 0.000 0.988 290 T HN 0.403 nan 8.240 nan 0.000 0.530 291 G N 1.939 110.603 108.800 -0.227 0.000 2.575 291 G HA2 -0.339 3.635 3.960 0.022 0.000 0.267 291 G HA3 -0.339 3.635 3.960 0.022 0.000 0.267 291 G C 0.584 175.405 174.900 -0.132 0.000 1.264 291 G CA 0.393 45.410 45.100 -0.138 0.000 0.935 291 G HN 0.407 nan 8.290 nan 0.000 0.568 292 Q N -0.235 119.516 119.800 -0.083 0.000 2.181 292 Q HA -0.107 4.247 4.340 0.022 0.000 0.205 292 Q C 2.721 178.675 176.000 -0.075 0.000 0.980 292 Q CA 1.775 57.538 55.803 -0.067 0.000 0.862 292 Q CB -0.149 28.565 28.738 -0.040 0.000 0.905 292 Q HN 0.646 nan 8.270 nan 0.000 0.429 293 K N -0.193 120.162 120.400 -0.075 0.000 2.097 293 K HA -0.094 4.239 4.320 0.022 0.000 0.205 293 K C 2.111 178.634 176.600 -0.128 0.000 1.050 293 K CA 1.123 57.373 56.287 -0.063 0.000 0.938 293 K CB -0.176 32.316 32.500 -0.014 0.000 0.718 293 K HN 0.258 nan 8.250 nan 0.000 0.442 294 G N 1.217 109.897 108.800 -0.200 0.000 2.394 294 G HA2 -0.217 3.757 3.960 0.022 0.000 0.215 294 G HA3 -0.217 3.757 3.960 0.022 0.000 0.215 294 G C 1.184 176.031 174.900 -0.088 0.000 1.165 294 G CA 0.363 45.308 45.100 -0.259 0.000 0.784 294 G HN 0.259 nan 8.290 nan 0.000 0.535 295 E N 0.371 120.505 120.200 -0.111 0.000 2.085 295 E HA -0.147 4.216 4.350 0.022 0.000 0.194 295 E C 2.677 179.234 176.600 -0.072 0.000 0.994 295 E CA 1.168 57.533 56.400 -0.058 0.000 0.801 295 E CB -0.150 29.514 29.700 -0.060 0.000 0.743 295 E HN 0.395 nan 8.360 nan 0.000 0.453 296 S N 0.108 115.755 115.700 -0.089 0.000 2.356 296 S HA -0.163 4.321 4.470 0.022 0.000 0.223 296 S C 2.076 176.585 174.600 -0.151 0.000 1.032 296 S CA 1.158 59.304 58.200 -0.091 0.000 1.005 296 S CB -0.137 63.025 63.200 -0.063 0.000 0.867 296 S HN 0.348 nan 8.310 nan 0.000 0.449 297 A N 1.395 124.049 122.820 -0.277 0.000 1.902 297 A HA 0.016 4.349 4.320 0.022 0.000 0.217 297 A C 2.257 179.616 177.584 -0.375 0.000 1.181 297 A CA 1.402 53.105 52.037 -0.558 0.000 0.623 297 A CB -0.869 17.421 19.000 -1.184 0.000 0.818 297 A HN 0.566 nan 8.150 nan 0.000 0.443 298 L N -0.651 120.432 121.223 -0.234 0.000 2.017 298 L HA -0.219 4.134 4.340 0.022 0.000 0.208 298 L C 2.719 179.493 176.870 -0.160 0.000 1.073 298 L CA 2.099 56.819 54.840 -0.200 0.000 0.745 298 L CB -0.348 41.640 42.059 -0.118 0.000 0.894 298 L HN 0.537 nan 8.230 nan 0.000 0.432 299 K N -0.193 120.137 120.400 -0.117 0.000 2.063 299 K HA -0.250 4.084 4.320 0.022 0.000 0.208 299 K C 2.028 178.581 176.600 -0.078 0.000 1.048 299 K CA 1.648 57.884 56.287 -0.084 0.000 0.928 299 K CB -0.031 32.433 32.500 -0.061 0.000 0.713 299 K HN 0.389 nan 8.250 nan 0.000 0.442 300 Q N 0.216 119.967 119.800 -0.082 0.000 2.084 300 Q HA -0.121 4.232 4.340 0.022 0.000 0.202 300 Q C 2.191 178.158 176.000 -0.056 0.000 0.978 300 Q CA 1.634 57.408 55.803 -0.048 0.000 0.844 300 Q CB -0.034 28.695 28.738 -0.015 0.000 0.898 300 Q HN 0.401 nan 8.270 nan 0.000 0.426 301 I N 0.554 121.062 120.570 -0.104 0.000 2.333 301 I HA -0.198 3.986 4.170 0.022 0.000 0.246 301 I C 1.869 177.933 176.117 -0.087 0.000 1.106 301 I CA 0.972 62.209 61.300 -0.105 0.000 1.411 301 I CB -0.116 37.770 38.000 -0.190 0.000 1.082 301 I HN 0.200 nan 8.210 nan 0.000 0.420 302 E N 0.995 121.133 120.200 -0.103 0.000 2.338 302 E HA -0.131 4.232 4.350 0.022 0.000 0.197 302 E C 2.128 178.697 176.600 -0.051 0.000 1.007 302 E CA 0.889 57.239 56.400 -0.083 0.000 0.849 302 E CB -0.037 29.601 29.700 -0.103 0.000 0.774 302 E HN 0.469 nan 8.360 nan 0.000 0.506 303 A N 1.097 123.891 122.820 -0.044 0.000 2.119 303 A HA -0.016 4.317 4.320 0.022 0.000 0.217 303 A C 1.199 178.774 177.584 -0.016 0.000 1.153 303 A CA 0.223 52.244 52.037 -0.026 0.000 0.692 303 A CB -0.267 18.720 19.000 -0.022 0.000 0.799 303 A HN 0.069 nan 8.150 nan 0.000 0.458 304 I N 1.193 121.753 120.570 -0.016 0.000 2.496 304 I HA 0.023 4.206 4.170 0.022 0.000 0.285 304 I C 0.268 176.386 176.117 0.002 0.000 1.080 304 I CA -0.526 60.770 61.300 -0.006 0.000 1.404 304 I CB 0.419 38.416 38.000 -0.004 0.000 1.403 304 I HN 0.127 nan 8.210 nan 0.000 0.539 305 N N 9.313 128.018 118.700 0.008 0.000 2.452 305 N HA 0.080 4.833 4.740 0.022 0.000 0.266 305 N C -1.555 173.977 175.510 0.037 0.000 1.209 305 N CA -1.681 51.383 53.050 0.023 0.000 0.929 305 N CB 0.995 39.493 38.487 0.019 0.000 1.063 305 N HN 0.335 nan 8.380 nan 0.000 0.472 306 P HA -0.036 nan 4.420 nan 0.000 0.236 306 P C -0.255 177.122 177.300 0.128 0.000 1.177 306 P CA 0.590 63.733 63.100 0.072 0.000 0.773 306 P CB 0.108 31.848 31.700 0.067 0.000 0.878 307 H N 2.125 121.202 119.070 0.012 0.000 2.604 307 H HA 0.113 4.682 4.556 0.022 0.000 0.306 307 H C 1.112 176.430 175.328 -0.017 0.000 1.075 307 H CA -0.805 55.244 56.048 0.002 0.000 1.357 307 H CB 0.015 29.750 29.762 -0.046 0.000 1.426 307 H HN 0.115 nan 8.280 nan 0.000 0.470 308 H N 0.000 118.857 119.070 -0.355 0.000 2.539 308 H HA 0.000 4.569 4.556 0.022 0.000 0.296 308 H CA 0.000 55.864 56.048 -0.307 0.000 1.023 308 H CB 0.000 29.649 29.762 -0.188 0.000 1.292 308 H HN 0.000 nan 8.280 nan 0.000 0.496