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 3il4_1_C DATA FIRST_RESID 7 DATA SEQUENCE NYARISXTSR YVPENXVTNH QLSEMMDTSD EWIHSRTGIS ERRIVTQENT DATA SEQUENCE SDLCHQVAKQ LLEKSGKQAS EIDFILVATV TPDFNMPSVA CQVQGAIGAT DATA SEQUENCE EAFAFDISAA CSGFVYALSM AEKLVLSGRY QTGLVIGGET FSKMLDWTDR DATA SEQUENCE STAVLFGDGA AGVLIEAAET PHFLNEKLQA DGQRWTALTS GYTINESPFY DATA SEQUENCE QGHKXXSKTL QMEGRSIFDF AIKDVSQNIL SLVTDETVDY LLLHQASVRI DATA SEQUENCE IDKIARKTKI SREKFLTNMD KYGNTSAASI PILLDEAVEN GTLILGSQQR DATA SEQUENCE VVLTGFGGGL TWGSLLLTL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.551 175.510 0.068 0.000 1.280 7 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 7 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 8 Y N 3.028 123.389 120.300 0.102 0.000 2.537 8 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 8 Y C 1.384 177.380 175.900 0.161 0.000 1.066 8 Y CA -0.913 57.279 58.100 0.153 0.000 1.357 8 Y CB 0.155 38.734 38.460 0.198 0.000 1.175 8 Y HN 0.229 nan 8.280 nan 0.000 0.525 9 A N 5.975 129.007 122.820 0.354 0.000 2.346 9 A HA 0.776 5.096 4.320 -0.000 0.000 0.252 9 A C 0.277 178.063 177.584 0.338 0.000 1.089 9 A CA -0.562 51.645 52.037 0.284 0.000 0.797 9 A CB 0.491 19.580 19.000 0.149 0.000 1.047 9 A HN 0.884 nan 8.150 nan 0.000 0.494 10 R N 0.358 120.951 120.500 0.156 0.000 2.634 10 R HA 0.499 4.839 4.340 -0.000 0.000 0.263 10 R C -1.937 174.350 176.300 -0.021 0.000 1.060 10 R CA -0.752 55.223 56.100 -0.208 0.000 0.898 10 R CB 0.658 30.441 30.300 -0.863 0.000 1.253 10 R HN 0.483 nan 8.270 nan 0.000 0.461 11 I N 3.172 123.726 120.570 -0.028 0.000 2.416 11 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 11 I C 0.495 176.608 176.117 -0.006 0.000 1.051 11 I CA 0.060 61.384 61.300 0.040 0.000 1.375 11 I CB 1.384 39.421 38.000 0.061 0.000 1.407 11 I HN 0.851 nan 8.210 nan 0.000 0.516 15 S N -0.153 115.543 115.700 -0.007 0.000 2.558 15 S HA 0.745 5.215 4.470 -0.000 0.000 0.277 15 S C -1.621 172.972 174.600 -0.012 0.000 1.143 15 S CA -0.813 57.385 58.200 -0.004 0.000 0.865 15 S CB 1.289 64.492 63.200 0.006 0.000 1.102 15 S HN 1.252 nan 8.310 nan 0.000 0.454 16 R N 1.679 122.179 120.500 -0.001 0.000 2.836 16 R HA 0.807 5.147 4.340 -0.000 0.000 0.269 16 R C -2.110 174.244 176.300 0.091 0.000 1.010 16 R CA -0.878 55.220 56.100 -0.003 0.000 0.930 16 R CB 1.281 31.529 30.300 -0.086 0.000 1.218 16 R HN 0.608 nan 8.270 nan 0.000 0.473 17 Y N 0.870 121.142 120.300 -0.047 0.000 2.376 17 Y HA 0.434 4.984 4.550 -0.000 0.000 0.321 17 Y C -1.836 174.071 175.900 0.012 0.000 1.189 17 Y CA -0.596 57.497 58.100 -0.013 0.000 1.069 17 Y CB 2.019 40.468 38.460 -0.019 0.000 1.292 17 Y HN 0.722 nan 8.280 nan 0.000 0.430 18 V N 3.146 122.780 119.914 -0.467 0.000 2.962 18 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 18 V C -2.908 172.984 176.094 -0.337 0.000 1.099 18 V CA -2.944 59.251 62.300 -0.175 0.000 0.971 18 V CB 1.844 33.701 31.823 0.057 0.000 1.028 18 V HN 0.636 nan 8.190 nan 0.000 0.430 19 P HA 0.165 nan 4.420 nan 0.000 0.265 19 P C 0.645 177.914 177.300 -0.052 0.000 1.187 19 P CA 0.228 63.335 63.100 0.010 0.000 0.766 19 P CB 0.569 32.321 31.700 0.086 0.000 0.820 20 E N 1.011 121.187 120.200 -0.039 0.000 2.077 20 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 20 E C 1.001 177.589 176.600 -0.019 0.000 0.989 20 E CA 0.741 57.117 56.400 -0.040 0.000 0.800 20 E CB -0.170 29.521 29.700 -0.015 0.000 0.746 20 E HN 0.498 nan 8.360 nan 0.000 0.452 24 T N 0.305 114.902 114.554 0.072 0.000 2.881 24 T HA 0.371 4.721 4.350 -0.000 0.000 0.278 24 T C 0.962 175.722 174.700 0.099 0.000 0.982 24 T CA -0.120 62.043 62.100 0.104 0.000 0.989 24 T CB 1.167 70.138 68.868 0.172 0.000 1.058 24 T HN 0.513 nan 8.240 nan 0.000 0.529 25 N N -0.283 118.448 118.700 0.052 0.000 2.289 25 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 25 N C 1.545 177.011 175.510 -0.073 0.000 1.016 25 N CA 1.120 54.154 53.050 -0.026 0.000 0.872 25 N CB -0.473 37.952 38.487 -0.105 0.000 0.973 25 N HN 0.701 nan 8.380 nan 0.000 0.433 26 H N 0.474 119.574 119.070 0.049 0.000 2.353 26 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 26 H C 1.742 177.090 175.328 0.033 0.000 1.090 26 H CA 1.219 57.289 56.048 0.036 0.000 1.327 26 H CB -0.025 29.750 29.762 0.021 0.000 1.383 26 H HN 0.342 nan 8.280 nan 0.000 0.508 27 Q N 0.135 120.025 119.800 0.149 0.000 2.224 27 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 27 Q C 2.068 178.111 176.000 0.072 0.000 0.970 27 Q CA 0.880 56.735 55.803 0.086 0.000 0.865 27 Q CB 0.093 28.867 28.738 0.060 0.000 0.922 27 Q HN 0.507 nan 8.270 nan 0.000 0.445 28 L N 0.676 121.950 121.223 0.085 0.000 2.131 28 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 28 L C 2.605 179.518 176.870 0.071 0.000 1.087 28 L CA 1.168 56.070 54.840 0.103 0.000 0.767 28 L CB -0.532 41.609 42.059 0.136 0.000 0.917 28 L HN 0.268 nan 8.230 nan 0.000 0.441 29 S N -0.845 114.883 115.700 0.045 0.000 2.469 29 S HA -0.242 4.228 4.470 -0.000 0.000 0.238 29 S C 1.618 176.238 174.600 0.033 0.000 0.998 29 S CA 1.219 59.434 58.200 0.026 0.000 0.957 29 S CB -0.290 62.918 63.200 0.013 0.000 0.764 29 S HN 0.469 nan 8.310 nan 0.000 0.514 30 E N -0.239 119.989 120.200 0.046 0.000 2.489 30 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 30 E C 1.473 178.094 176.600 0.035 0.000 1.057 30 E CA 0.182 56.606 56.400 0.040 0.000 0.866 30 E CB 0.009 29.735 29.700 0.044 0.000 0.916 30 E HN 0.643 nan 8.360 nan 0.000 0.500 31 M N -0.853 118.775 119.600 0.046 0.000 2.470 31 M HA 0.262 4.742 4.480 -0.000 0.000 0.262 31 M C 0.168 176.501 176.300 0.055 0.000 1.211 31 M CA 0.314 55.647 55.300 0.054 0.000 1.125 31 M CB 0.838 33.488 32.600 0.083 0.000 1.480 31 M HN -0.024 nan 8.290 nan 0.000 0.541 32 M N -1.216 118.410 119.600 0.043 0.000 2.744 32 M HA 0.325 4.805 4.480 -0.000 0.000 0.283 32 M C -1.129 175.162 176.300 -0.015 0.000 1.275 32 M CA -0.827 54.482 55.300 0.016 0.000 0.796 32 M CB 1.243 33.851 32.600 0.012 0.000 1.739 32 M HN -0.295 nan 8.290 nan 0.000 0.454 33 D N 1.391 121.763 120.400 -0.046 0.000 2.494 33 D HA 0.391 5.031 4.640 -0.000 0.000 0.217 33 D C -1.221 175.007 176.300 -0.119 0.000 1.153 33 D CA 0.573 54.533 54.000 -0.067 0.000 0.954 33 D CB 0.378 41.135 40.800 -0.071 0.000 1.034 33 D HN 0.565 nan 8.370 nan 0.000 0.518 34 T N 0.418 114.917 114.554 -0.092 0.000 2.792 34 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 34 T C -1.362 173.317 174.700 -0.036 0.000 1.310 34 T CA -0.527 61.500 62.100 -0.121 0.000 1.007 34 T CB 1.041 69.840 68.868 -0.116 0.000 1.335 34 T HN 0.200 nan 8.240 nan 0.000 0.504 35 S N 0.835 116.545 115.700 0.016 0.000 2.618 35 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 35 S C 0.389 175.014 174.600 0.041 0.000 1.138 35 S CA -0.356 57.864 58.200 0.033 0.000 0.844 35 S CB 1.661 64.899 63.200 0.064 0.000 1.127 35 S HN 0.782 nan 8.310 nan 0.000 0.474 36 D N 0.443 120.792 120.400 -0.085 0.000 2.183 36 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 36 D C 1.566 177.873 176.300 0.011 0.000 0.969 36 D CA 1.679 55.592 54.000 -0.145 0.000 0.842 36 D CB -0.024 40.480 40.800 -0.493 0.000 0.957 36 D HN 0.741 nan 8.370 nan 0.000 0.484 37 E N -0.787 119.435 120.200 0.036 0.000 2.023 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 37 E C 1.856 178.523 176.600 0.113 0.000 1.003 37 E CA 1.375 57.812 56.400 0.061 0.000 0.809 37 E CB -0.493 29.247 29.700 0.066 0.000 0.755 37 E HN 0.509 nan 8.360 nan 0.000 0.449 38 W N 1.074 122.367 121.300 -0.011 0.000 2.322 38 W HA -0.210 4.450 4.660 -0.000 0.000 0.326 38 W C 2.114 178.628 176.519 -0.008 0.000 1.224 38 W CA 2.405 59.742 57.345 -0.012 0.000 1.257 38 W CB -0.465 28.981 29.460 -0.024 0.000 1.174 38 W HN 0.117 nan 8.180 nan 0.000 0.460 39 I N -0.585 120.307 120.570 0.537 0.000 2.087 39 I HA -0.486 3.684 4.170 -0.000 0.000 0.240 39 I C 2.781 178.930 176.117 0.053 0.000 1.054 39 I CA 2.107 63.629 61.300 0.369 0.000 1.311 39 I CB -1.334 36.823 38.000 0.261 0.000 1.024 39 I HN 0.232 nan 8.210 nan 0.000 0.402 40 H N 1.459 120.517 119.070 -0.019 0.000 2.319 40 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 40 H C 2.393 177.648 175.328 -0.121 0.000 1.092 40 H CA 2.226 58.237 56.048 -0.061 0.000 1.302 40 H CB -0.076 29.661 29.762 -0.042 0.000 1.373 40 H HN 0.411 nan 8.280 nan 0.000 0.497 41 S N 0.145 115.859 115.700 0.023 0.000 2.547 41 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 41 S C 1.704 176.129 174.600 -0.293 0.000 0.980 41 S CA 0.394 58.540 58.200 -0.090 0.000 0.941 41 S CB 0.038 63.179 63.200 -0.099 0.000 0.763 41 S HN 0.302 nan 8.310 nan 0.000 0.532 42 R N 0.713 120.956 120.500 -0.428 0.000 2.279 42 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 42 R C 1.943 178.056 176.300 -0.312 0.000 0.905 42 R CA 1.372 57.163 56.100 -0.515 0.000 1.044 42 R CB -0.752 28.948 30.300 -1.000 0.000 1.056 42 R HN 0.736 nan 8.270 nan 0.000 0.535 43 T N -5.232 109.162 114.554 -0.267 0.000 3.010 43 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 43 T C 1.283 175.840 174.700 -0.239 0.000 0.939 43 T CA 0.664 62.648 62.100 -0.193 0.000 0.910 43 T CB 0.899 69.683 68.868 -0.140 0.000 1.226 43 T HN 0.242 nan 8.240 nan 0.000 0.508 44 G N 1.857 110.414 108.800 -0.406 0.000 2.157 44 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 44 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 44 G C -0.042 174.620 174.900 -0.397 0.000 0.982 44 G CA -0.007 44.746 45.100 -0.578 0.000 0.650 44 G HN 0.691 nan 8.290 nan 0.000 0.527 45 I N 1.159 121.586 120.570 -0.239 0.000 2.395 45 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 45 I C 1.210 177.345 176.117 0.030 0.000 1.023 45 I CA -0.080 61.173 61.300 -0.078 0.000 1.350 45 I CB 1.631 39.600 38.000 -0.050 0.000 1.409 45 I HN 0.024 nan 8.210 nan 0.000 0.507 46 S N 3.881 119.624 115.700 0.071 0.000 2.575 46 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 46 S C -0.132 174.506 174.600 0.062 0.000 1.062 46 S CA -0.196 58.073 58.200 0.115 0.000 0.913 46 S CB 0.415 63.701 63.200 0.144 0.000 0.837 46 S HN 0.813 nan 8.310 nan 0.000 0.487 47 E N 0.763 120.977 120.200 0.022 0.000 2.378 47 E HA 0.598 4.948 4.350 -0.000 0.000 0.283 47 E C -1.684 174.911 176.600 -0.008 0.000 0.979 47 E CA -1.066 55.340 56.400 0.010 0.000 0.795 47 E CB 1.270 30.960 29.700 -0.017 0.000 1.221 47 E HN -0.080 nan 8.360 nan 0.000 0.428 48 R N 0.817 121.344 120.500 0.045 0.000 2.875 48 R HA 0.643 4.983 4.340 -0.000 0.000 0.251 48 R C -0.534 175.811 176.300 0.075 0.000 1.123 48 R CA -1.115 55.038 56.100 0.087 0.000 1.064 48 R CB 0.716 31.122 30.300 0.177 0.000 1.205 48 R HN 0.345 nan 8.270 nan 0.000 0.503 49 R N 0.997 121.572 120.500 0.125 0.000 2.393 49 R HA 0.486 4.826 4.340 -0.000 0.000 0.315 49 R C -0.811 175.576 176.300 0.146 0.000 0.952 49 R CA -0.599 55.566 56.100 0.108 0.000 0.842 49 R CB 1.164 31.542 30.300 0.129 0.000 1.163 49 R HN 0.518 nan 8.270 nan 0.000 0.450 50 I N 3.998 124.632 120.570 0.107 0.000 2.436 50 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 50 I C 0.814 176.975 176.117 0.075 0.000 1.010 50 I CA -1.190 60.179 61.300 0.115 0.000 1.098 50 I CB 1.621 39.659 38.000 0.065 0.000 1.266 50 I HN 0.261 nan 8.210 nan 0.000 0.434 51 V N 3.330 123.301 119.914 0.095 0.000 2.999 51 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 51 V C 1.025 177.141 176.094 0.037 0.000 1.084 51 V CA 0.555 62.901 62.300 0.076 0.000 1.155 51 V CB 0.621 32.497 31.823 0.088 0.000 0.975 51 V HN 0.998 nan 8.190 nan 0.000 0.490 52 T N -1.160 113.413 114.554 0.032 0.000 2.966 52 T HA 0.250 4.600 4.350 -0.000 0.000 0.254 52 T C 0.986 175.694 174.700 0.014 0.000 0.961 52 T CA 0.504 62.609 62.100 0.008 0.000 0.915 52 T CB 0.133 69.002 68.868 0.002 0.000 1.186 52 T HN 0.692 nan 8.240 nan 0.000 0.505 53 Q N -0.029 119.789 119.800 0.031 0.000 2.040 53 Q HA 0.363 4.703 4.340 -0.000 0.000 0.212 53 Q C -0.268 175.755 176.000 0.037 0.000 0.766 53 Q CA -0.163 55.657 55.803 0.029 0.000 0.967 53 Q CB 1.375 30.131 28.738 0.029 0.000 1.202 53 Q HN 0.506 nan 8.270 nan 0.000 0.446 54 E N 0.591 120.822 120.200 0.052 0.000 2.239 54 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 54 E C -0.740 175.888 176.600 0.047 0.000 1.016 54 E CA -0.753 55.681 56.400 0.058 0.000 0.882 54 E CB 1.042 30.798 29.700 0.092 0.000 1.190 54 E HN -0.098 nan 8.360 nan 0.000 0.415 55 N N -0.937 117.787 118.700 0.041 0.000 2.455 55 N HA 0.158 4.898 4.740 -0.000 0.000 0.278 55 N C 0.324 175.854 175.510 0.032 0.000 1.291 55 N CA -0.217 52.848 53.050 0.024 0.000 0.780 55 N CB 1.731 40.217 38.487 -0.001 0.000 1.520 55 N HN 0.311 nan 8.380 nan 0.000 0.486 56 T N 0.270 114.834 114.554 0.017 0.000 2.653 56 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 56 T C 1.821 176.541 174.700 0.033 0.000 1.037 56 T CA 2.722 64.833 62.100 0.019 0.000 1.159 56 T CB -0.542 68.321 68.868 -0.009 0.000 0.859 56 T HN 0.735 nan 8.240 nan 0.000 0.449 57 S N 1.871 117.595 115.700 0.040 0.000 2.370 57 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 57 S C 1.701 176.332 174.600 0.051 0.000 1.033 57 S CA 1.486 59.713 58.200 0.046 0.000 1.011 57 S CB -0.543 62.693 63.200 0.059 0.000 0.852 57 S HN 0.461 nan 8.310 nan 0.000 0.457 58 D N 2.087 122.514 120.400 0.045 0.000 2.084 58 D HA -0.026 4.614 4.640 -0.000 0.000 0.194 58 D C 2.165 178.433 176.300 -0.053 0.000 0.990 58 D CA 1.358 55.378 54.000 0.034 0.000 0.826 58 D CB -0.449 40.366 40.800 0.025 0.000 0.971 58 D HN 0.397 nan 8.370 nan 0.000 0.453 59 L N 0.640 121.850 121.223 -0.021 0.000 2.012 59 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 59 L C 2.849 179.689 176.870 -0.049 0.000 1.073 59 L CA 1.054 55.881 54.840 -0.022 0.000 0.748 59 L CB -0.708 41.430 42.059 0.132 0.000 0.891 59 L HN 0.143 nan 8.230 nan 0.000 0.431 60 C N -1.256 118.050 119.300 0.009 0.000 2.440 60 C HA -0.164 4.296 4.460 -0.000 0.000 0.278 60 C C 2.790 177.794 174.990 0.023 0.000 1.295 60 C CA 0.696 59.727 59.018 0.021 0.000 1.738 60 C CB -1.130 26.630 27.740 0.034 0.000 1.987 60 C HN 0.584 nan 8.230 nan 0.000 0.492 61 H N 1.383 120.398 119.070 -0.091 0.000 2.319 61 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 61 H C 2.186 177.433 175.328 -0.136 0.000 1.097 61 H CA 2.066 58.053 56.048 -0.100 0.000 1.285 61 H CB -0.412 29.290 29.762 -0.099 0.000 1.368 61 H HN 0.347 nan 8.280 nan 0.000 0.495 62 Q N 0.112 119.667 119.800 -0.408 0.000 2.061 62 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 62 Q C 2.831 178.694 176.000 -0.228 0.000 0.984 62 Q CA 1.397 56.896 55.803 -0.508 0.000 0.846 62 Q CB -0.871 27.335 28.738 -0.887 0.000 0.902 62 Q HN 0.430 nan 8.270 nan 0.000 0.421 63 V N 1.401 121.248 119.914 -0.112 0.000 2.282 63 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 63 V C 2.403 178.480 176.094 -0.028 0.000 1.057 63 V CA 2.008 64.296 62.300 -0.020 0.000 1.032 63 V CB -1.259 30.573 31.823 0.015 0.000 0.645 63 V HN 0.370 nan 8.190 nan 0.000 0.447 64 A N -0.370 122.435 122.820 -0.025 0.000 1.858 64 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 64 A C 2.337 179.905 177.584 -0.027 0.000 1.190 64 A CA 2.283 54.313 52.037 -0.012 0.000 0.617 64 A CB -0.624 18.388 19.000 0.021 0.000 0.827 64 A HN 0.512 nan 8.150 nan 0.000 0.443 65 K N -0.543 119.822 120.400 -0.059 0.000 2.032 65 K HA -0.315 4.005 4.320 -0.000 0.000 0.218 65 K C 2.259 178.823 176.600 -0.061 0.000 1.054 65 K CA 2.327 58.562 56.287 -0.086 0.000 0.941 65 K CB -0.292 32.059 32.500 -0.249 0.000 0.720 65 K HN 0.656 nan 8.250 nan 0.000 0.449 66 Q N 0.253 120.016 119.800 -0.063 0.000 2.170 66 Q HA -0.110 4.229 4.340 -0.000 0.000 0.203 66 Q C 2.250 178.238 176.000 -0.019 0.000 0.976 66 Q CA 1.375 57.160 55.803 -0.030 0.000 0.858 66 Q CB -0.048 28.684 28.738 -0.010 0.000 0.907 66 Q HN 0.364 nan 8.270 nan 0.000 0.433 67 L N -0.219 120.992 121.223 -0.019 0.000 2.046 67 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 67 L C 1.983 178.841 176.870 -0.021 0.000 1.077 67 L CA 0.662 55.492 54.840 -0.016 0.000 0.747 67 L CB -0.335 41.713 42.059 -0.018 0.000 0.896 67 L HN 0.240 nan 8.230 nan 0.000 0.432 68 L N -0.396 120.813 121.223 -0.024 0.000 2.027 68 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 68 L C 2.521 179.381 176.870 -0.017 0.000 1.074 68 L CA 1.665 56.491 54.840 -0.022 0.000 0.745 68 L CB -0.759 41.287 42.059 -0.021 0.000 0.898 68 L HN 0.206 nan 8.230 nan 0.000 0.433 69 E N -0.337 119.853 120.200 -0.016 0.000 2.051 69 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 69 E C 2.120 178.715 176.600 -0.009 0.000 0.991 69 E CA 1.149 57.542 56.400 -0.012 0.000 0.799 69 E CB -0.199 29.493 29.700 -0.013 0.000 0.748 69 E HN 0.347 nan 8.360 nan 0.000 0.449 70 K N 0.619 121.013 120.400 -0.009 0.000 2.362 70 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 70 K C 1.848 178.445 176.600 -0.006 0.000 1.046 70 K CA 1.310 57.594 56.287 -0.006 0.000 0.952 70 K CB 0.165 32.663 32.500 -0.004 0.000 0.753 70 K HN 0.096 nan 8.250 nan 0.000 0.466 71 S N -2.458 113.236 115.700 -0.009 0.000 2.559 71 S HA 0.188 4.658 4.470 -0.000 0.000 0.226 71 S C 1.225 175.819 174.600 -0.010 0.000 1.030 71 S CA 0.237 58.431 58.200 -0.010 0.000 0.956 71 S CB 0.919 64.109 63.200 -0.016 0.000 0.900 71 S HN 0.346 nan 8.310 nan 0.000 0.510 72 G N 1.818 110.612 108.800 -0.010 0.000 2.184 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 72 G C 0.073 174.967 174.900 -0.011 0.000 0.975 72 G CA 0.358 45.453 45.100 -0.008 0.000 0.642 72 G HN 0.498 nan 8.290 nan 0.000 0.536 73 K N 0.347 120.737 120.400 -0.016 0.000 2.219 73 K HA 0.354 4.674 4.320 -0.000 0.000 0.258 73 K C 0.587 177.176 176.600 -0.019 0.000 1.008 73 K CA 0.042 56.317 56.287 -0.021 0.000 0.928 73 K CB 0.530 33.011 32.500 -0.032 0.000 0.983 73 K HN 0.493 nan 8.250 nan 0.000 0.484 74 Q N 0.185 119.973 119.800 -0.019 0.000 2.316 74 Q HA 0.275 4.615 4.340 -0.000 0.000 0.264 74 Q C 0.721 176.709 176.000 -0.021 0.000 0.987 74 Q CA -0.447 55.347 55.803 -0.015 0.000 0.852 74 Q CB 1.791 30.523 28.738 -0.009 0.000 1.287 74 Q HN 0.745 nan 8.270 nan 0.000 0.448 75 A N 1.951 124.759 122.820 -0.019 0.000 2.023 75 A HA -0.295 4.025 4.320 -0.000 0.000 0.223 75 A C 2.030 179.599 177.584 -0.025 0.000 1.180 75 A CA 2.609 54.631 52.037 -0.026 0.000 0.659 75 A CB -0.717 18.273 19.000 -0.016 0.000 0.817 75 A HN 0.837 nan 8.150 nan 0.000 0.466 76 S N -0.394 115.298 115.700 -0.014 0.000 2.442 76 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 76 S C 1.441 176.036 174.600 -0.008 0.000 1.007 76 S CA 1.319 59.516 58.200 -0.006 0.000 0.965 76 S CB -0.412 62.788 63.200 0.000 0.000 0.773 76 S HN 0.735 nan 8.310 nan 0.000 0.504 77 E N 0.351 120.539 120.200 -0.020 0.000 2.371 77 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 77 E C -0.142 176.429 176.600 -0.049 0.000 1.012 77 E CA 0.021 56.406 56.400 -0.025 0.000 0.860 77 E CB 0.017 29.700 29.700 -0.028 0.000 0.811 77 E HN 0.460 nan 8.360 nan 0.000 0.502 78 I N 2.414 122.939 120.570 -0.074 0.000 2.517 78 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 78 I C 0.807 176.854 176.117 -0.116 0.000 1.106 78 I CA 0.414 61.628 61.300 -0.143 0.000 1.402 78 I CB 0.662 38.564 38.000 -0.163 0.000 1.399 78 I HN -0.062 nan 8.210 nan 0.000 0.535 79 D N 5.965 126.273 120.400 -0.153 0.000 2.271 79 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 79 D C 0.086 176.333 176.300 -0.089 0.000 0.967 79 D CA 1.190 55.207 54.000 0.028 0.000 0.867 79 D CB 0.315 41.261 40.800 0.244 0.000 0.960 79 D HN 0.504 nan 8.370 nan 0.000 0.509 80 F N -1.340 118.387 119.950 -0.372 0.000 2.773 80 F HA 0.554 5.081 4.527 -0.000 0.000 0.314 80 F C -1.946 173.554 175.800 -0.501 0.000 1.160 80 F CA -1.490 56.052 58.000 -0.763 0.000 0.920 80 F CB 1.005 39.251 39.000 -1.255 0.000 1.323 80 F HN -0.348 nan 8.300 nan 0.000 0.457 81 I N 2.842 123.301 120.570 -0.185 0.000 2.548 81 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 81 I C -1.514 174.466 176.117 -0.230 0.000 1.103 81 I CA -0.596 60.614 61.300 -0.151 0.000 1.049 81 I CB 2.162 40.066 38.000 -0.160 0.000 1.232 81 I HN 0.545 nan 8.210 nan 0.000 0.429 82 L N 6.736 127.850 121.223 -0.183 0.000 2.356 82 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 82 L C -0.803 175.964 176.870 -0.172 0.000 0.996 82 L CA -0.988 53.634 54.840 -0.365 0.000 0.822 82 L CB 2.061 43.894 42.059 -0.376 0.000 1.256 82 L HN 0.219 nan 8.230 nan 0.000 0.413 83 V N 2.268 122.090 119.914 -0.153 0.000 2.448 83 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 83 V C 0.234 176.330 176.094 0.002 0.000 1.025 83 V CA -0.512 61.769 62.300 -0.032 0.000 0.859 83 V CB 1.795 33.610 31.823 -0.013 0.000 0.988 83 V HN 0.850 nan 8.190 nan 0.000 0.431 84 A N 3.616 126.472 122.820 0.060 0.000 2.253 84 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 84 A C -0.036 177.588 177.584 0.067 0.000 1.327 84 A CA -0.241 51.843 52.037 0.077 0.000 0.917 84 A CB 0.972 20.051 19.000 0.130 0.000 1.162 84 A HN 0.797 nan 8.150 nan 0.000 0.535 85 T N 0.474 115.051 114.554 0.038 0.000 2.816 85 T HA 0.513 4.863 4.350 -0.000 0.000 0.299 85 T C -0.688 174.002 174.700 -0.016 0.000 1.230 85 T CA 0.029 62.130 62.100 0.001 0.000 1.007 85 T CB 1.685 70.546 68.868 -0.012 0.000 1.289 85 T HN 0.870 nan 8.240 nan 0.000 0.508 86 V N 1.817 121.684 119.914 -0.080 0.000 3.544 86 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 86 V C 0.574 176.575 176.094 -0.156 0.000 1.580 86 V CA 0.650 62.907 62.300 -0.072 0.000 1.122 86 V CB 0.840 32.656 31.823 -0.012 0.000 0.951 86 V HN 1.086 nan 8.190 nan 0.000 0.448 87 T N -0.836 113.594 114.554 -0.207 0.000 3.633 87 T HA 0.366 4.716 4.350 -0.000 0.000 0.278 87 T C -2.301 172.324 174.700 -0.125 0.000 0.991 87 T CA -1.214 60.751 62.100 -0.225 0.000 1.036 87 T CB 0.751 69.377 68.868 -0.403 0.000 1.148 87 T HN 0.306 nan 8.240 nan 0.000 0.501 88 P HA 0.197 nan 4.420 nan 0.000 0.270 88 P C -0.008 177.273 177.300 -0.030 0.000 1.227 88 P CA 0.054 63.144 63.100 -0.016 0.000 0.788 88 P CB 0.987 32.702 31.700 0.025 0.000 0.926 89 D N -0.084 120.322 120.400 0.011 0.000 2.078 89 D HA -0.025 4.615 4.640 -0.000 0.000 0.193 89 D C 0.386 176.514 176.300 -0.286 0.000 0.990 89 D CA 1.844 55.776 54.000 -0.114 0.000 0.827 89 D CB -0.366 40.486 40.800 0.087 0.000 0.975 89 D HN 0.351 nan 8.370 nan 0.000 0.451 90 F N -0.690 119.251 119.950 -0.015 0.000 2.631 90 F HA 0.390 4.917 4.527 -0.000 0.000 0.328 90 F C 1.274 177.065 175.800 -0.015 0.000 1.067 90 F CA -1.137 56.854 58.000 -0.015 0.000 0.969 90 F CB 0.591 39.584 39.000 -0.012 0.000 1.332 90 F HN -0.346 nan 8.300 nan 0.000 0.490 91 N N 0.809 119.626 118.700 0.194 0.000 2.171 91 N HA -0.041 4.698 4.740 -0.000 0.000 0.184 91 N C -0.028 175.541 175.510 0.099 0.000 1.021 91 N CA 1.310 54.418 53.050 0.097 0.000 0.854 91 N CB -0.003 38.516 38.487 0.052 0.000 0.994 91 N HN 0.652 nan 8.380 nan 0.000 0.426 92 M N -0.574 119.092 119.600 0.109 0.000 2.371 92 M HA 0.536 5.016 4.480 -0.000 0.000 0.287 92 M C -3.031 173.201 176.300 -0.113 0.000 1.149 92 M CA -1.690 53.622 55.300 0.020 0.000 0.929 92 M CB 3.182 35.778 32.600 -0.007 0.000 1.683 92 M HN -0.273 nan 8.290 nan 0.000 0.470 93 P HA 0.179 nan 4.420 nan 0.000 0.274 93 P C -0.580 176.727 177.300 0.013 0.000 1.260 93 P CA -0.237 62.803 63.100 -0.100 0.000 0.793 93 P CB 0.598 32.205 31.700 -0.155 0.000 1.048 94 S N -0.997 114.724 115.700 0.035 0.000 2.610 94 S HA 0.164 4.634 4.470 -0.000 0.000 0.273 94 S C 1.443 176.078 174.600 0.058 0.000 1.274 94 S CA -0.797 57.444 58.200 0.069 0.000 1.023 94 S CB 0.608 63.864 63.200 0.092 0.000 0.962 94 S HN 0.222 nan 8.310 nan 0.000 0.523 95 V N 2.033 121.985 119.914 0.063 0.000 2.392 95 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 95 V C 2.941 179.046 176.094 0.019 0.000 1.059 95 V CA 2.314 64.643 62.300 0.049 0.000 1.051 95 V CB -1.878 29.970 31.823 0.041 0.000 0.658 95 V HN 1.032 nan 8.190 nan 0.000 0.455 96 A N -0.915 121.911 122.820 0.009 0.000 1.883 96 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 96 A C 2.372 179.946 177.584 -0.016 0.000 1.186 96 A CA 2.419 54.443 52.037 -0.022 0.000 0.624 96 A CB -1.209 17.758 19.000 -0.056 0.000 0.822 96 A HN 0.588 nan 8.150 nan 0.000 0.444 97 C N -1.097 118.207 119.300 0.006 0.000 2.440 97 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 97 C C 2.928 177.902 174.990 -0.028 0.000 1.295 97 C CA 1.146 60.163 59.018 -0.002 0.000 1.738 97 C CB -1.369 26.375 27.740 0.007 0.000 1.987 97 C HN 0.681 nan 8.230 nan 0.000 0.492 98 Q N -0.081 119.703 119.800 -0.026 0.000 2.050 98 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 98 Q C 2.316 178.272 176.000 -0.074 0.000 0.980 98 Q CA 1.600 57.377 55.803 -0.044 0.000 0.840 98 Q CB -0.244 28.491 28.738 -0.006 0.000 0.898 98 Q HN 0.566 nan 8.270 nan 0.000 0.424 99 V N 1.072 120.956 119.914 -0.051 0.000 2.343 99 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 99 V C 2.382 178.438 176.094 -0.064 0.000 1.051 99 V CA 1.738 64.005 62.300 -0.055 0.000 1.036 99 V CB -0.666 31.150 31.823 -0.012 0.000 0.654 99 V HN 0.416 nan 8.190 nan 0.000 0.451 100 Q N 0.536 120.305 119.800 -0.052 0.000 2.030 100 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 100 Q C 2.279 178.247 176.000 -0.053 0.000 0.986 100 Q CA 2.411 58.186 55.803 -0.047 0.000 0.843 100 Q CB -0.607 28.112 28.738 -0.033 0.000 0.904 100 Q HN 0.636 nan 8.270 nan 0.000 0.420 101 G N -0.055 108.708 108.800 -0.062 0.000 2.448 101 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 101 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 101 G C 1.473 176.313 174.900 -0.101 0.000 1.135 101 G CA 0.856 45.916 45.100 -0.067 0.000 0.784 101 G HN 0.488 nan 8.290 nan 0.000 0.543 102 A N 1.184 123.905 122.820 -0.165 0.000 1.969 102 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 102 A C 2.262 179.723 177.584 -0.205 0.000 1.169 102 A CA 1.373 53.225 52.037 -0.308 0.000 0.635 102 A CB -0.334 18.286 19.000 -0.633 0.000 0.810 102 A HN 0.757 nan 8.150 nan 0.000 0.445 103 I N -4.919 115.601 120.570 -0.083 0.000 3.956 103 I HA 0.478 4.648 4.170 -0.000 0.000 0.333 103 I C 1.092 177.207 176.117 -0.005 0.000 1.302 103 I CA 0.442 61.752 61.300 0.017 0.000 1.122 103 I CB -0.149 37.883 38.000 0.054 0.000 1.013 103 I HN 0.304 nan 8.210 nan 0.000 0.405 104 G N 2.262 111.046 108.800 -0.026 0.000 2.221 104 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G C 0.486 175.378 174.900 -0.015 0.000 1.041 104 G CA 0.153 45.242 45.100 -0.019 0.000 0.807 104 G HN 0.896 nan 8.290 nan 0.000 0.502 105 A N 0.696 123.503 122.820 -0.021 0.000 3.063 105 A HA 0.593 4.913 4.320 -0.000 0.000 0.263 105 A C 1.923 179.500 177.584 -0.010 0.000 1.736 105 A CA 1.368 53.390 52.037 -0.024 0.000 1.408 105 A CB -0.617 18.356 19.000 -0.045 0.000 1.108 105 A HN 1.606 nan 8.150 nan 0.000 0.621 106 T N -1.347 113.207 114.554 0.000 0.000 2.778 106 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 106 T C 0.930 175.652 174.700 0.035 0.000 1.050 106 T CA 1.785 63.894 62.100 0.015 0.000 1.137 106 T CB -0.194 68.682 68.868 0.013 0.000 0.860 106 T HN 0.486 nan 8.240 nan 0.000 0.468 107 E N 1.408 121.631 120.200 0.038 0.000 2.479 107 E HA 0.464 4.814 4.350 -0.000 0.000 0.193 107 E C 0.686 177.348 176.600 0.104 0.000 1.049 107 E CA 0.187 56.629 56.400 0.071 0.000 0.870 107 E CB 0.134 29.872 29.700 0.064 0.000 0.944 107 E HN 0.774 nan 8.360 nan 0.000 0.492 108 A N 1.167 124.021 122.820 0.056 0.000 2.312 108 A HA 0.609 4.929 4.320 -0.000 0.000 0.328 108 A C -0.280 177.346 177.584 0.069 0.000 1.158 108 A CA -0.724 51.323 52.037 0.017 0.000 0.821 108 A CB 0.354 19.286 19.000 -0.114 0.000 1.170 108 A HN 0.127 nan 8.150 nan 0.000 0.490 109 F N -0.146 119.847 119.950 0.071 0.000 2.483 109 F HA 0.911 5.438 4.527 -0.000 0.000 0.329 109 F C 0.057 175.908 175.800 0.084 0.000 1.064 109 F CA -0.666 57.376 58.000 0.071 0.000 0.986 109 F CB 1.394 40.435 39.000 0.067 0.000 1.218 109 F HN 0.813 nan 8.300 nan 0.000 0.484 110 A N 2.040 124.968 122.820 0.180 0.000 2.602 110 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 110 A C -1.659 176.086 177.584 0.269 0.000 1.114 110 A CA -0.571 51.484 52.037 0.031 0.000 0.683 110 A CB 1.485 20.438 19.000 -0.078 0.000 1.281 110 A HN 1.519 nan 8.150 nan 0.000 0.416 111 F N -1.321 118.646 119.950 0.028 0.000 2.799 111 F HA 0.658 5.185 4.527 -0.000 0.000 0.316 111 F C -1.716 174.097 175.800 0.022 0.000 1.155 111 F CA -1.080 56.940 58.000 0.033 0.000 0.916 111 F CB 0.542 39.571 39.000 0.048 0.000 1.294 111 F HN 0.398 nan 8.300 nan 0.000 0.447 112 D N 1.760 122.299 120.400 0.232 0.000 2.229 112 D HA 0.601 5.241 4.640 -0.000 0.000 0.249 112 D C -0.504 175.950 176.300 0.256 0.000 1.027 112 D CA -0.052 54.022 54.000 0.124 0.000 0.923 112 D CB 2.442 43.300 40.800 0.097 0.000 1.174 112 D HN 0.604 nan 8.370 nan 0.000 0.443 113 I N 0.621 121.285 120.570 0.156 0.000 2.406 113 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 113 I C -0.033 176.152 176.117 0.113 0.000 0.999 113 I CA -0.560 60.853 61.300 0.188 0.000 1.124 113 I CB 1.836 39.941 38.000 0.175 0.000 1.289 113 I HN 0.105 nan 8.210 nan 0.000 0.441 114 S N 5.386 121.146 115.700 0.101 0.000 2.466 114 S HA 0.633 5.103 4.470 -0.000 0.000 0.313 114 S C 0.196 174.815 174.600 0.032 0.000 1.078 114 S CA -0.277 57.958 58.200 0.057 0.000 1.115 114 S CB 0.326 63.556 63.200 0.050 0.000 1.006 114 S HN 0.731 nan 8.310 nan 0.000 0.487 115 A N 3.725 126.530 122.820 -0.024 0.000 2.573 115 A HA 0.730 5.050 4.320 -0.000 0.000 0.269 115 A C 0.900 178.391 177.584 -0.154 0.000 0.901 115 A CA 0.282 52.218 52.037 -0.168 0.000 1.066 115 A CB -0.737 17.995 19.000 -0.446 0.000 1.221 115 A HN 1.771 nan 8.150 nan 0.000 0.483 116 A N -0.990 121.809 122.820 -0.034 0.000 5.476 116 A HA -0.383 3.937 4.320 -0.000 0.000 0.327 116 A C 1.638 179.208 177.584 -0.023 0.000 1.778 116 A CA 1.602 53.650 52.037 0.017 0.000 0.721 116 A CB -1.986 17.039 19.000 0.043 0.000 1.388 116 A HN 1.507 nan 8.150 nan 0.000 0.397 117 C N -0.024 119.223 119.300 -0.088 0.000 2.511 117 C HA 0.354 4.814 4.460 -0.000 0.000 0.277 117 C C 2.299 177.128 174.990 -0.269 0.000 1.451 117 C CA 0.854 59.682 59.018 -0.316 0.000 1.735 117 C CB -1.671 25.609 27.740 -0.767 0.000 1.704 117 C HN 0.629 nan 8.230 nan 0.000 0.571 118 S N 0.354 115.957 115.700 -0.163 0.000 2.559 118 S HA 0.154 4.624 4.470 -0.000 0.000 0.226 118 S C 2.026 176.548 174.600 -0.129 0.000 1.000 118 S CA 0.509 58.631 58.200 -0.130 0.000 0.948 118 S CB 0.177 63.215 63.200 -0.271 0.000 0.870 118 S HN 0.690 nan 8.310 nan 0.000 0.497 119 G N 1.350 110.095 108.800 -0.092 0.000 2.503 119 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 119 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 119 G C 1.091 176.069 174.900 0.131 0.000 1.131 119 G CA 0.841 45.946 45.100 0.008 0.000 0.756 119 G HN 0.512 nan 8.290 nan 0.000 0.572 120 F N 0.839 120.816 119.950 0.045 0.000 2.128 120 F HA 0.032 4.559 4.527 -0.000 0.000 0.295 120 F C 2.718 178.594 175.800 0.128 0.000 1.100 120 F CA 1.001 59.047 58.000 0.078 0.000 1.260 120 F CB -0.239 38.801 39.000 0.067 0.000 1.009 120 F HN 0.001 nan 8.300 nan 0.000 0.476 121 V N -0.641 119.385 119.914 0.188 0.000 2.343 121 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 121 V C 2.113 178.301 176.094 0.156 0.000 1.051 121 V CA 1.804 64.200 62.300 0.160 0.000 1.036 121 V CB -0.953 31.032 31.823 0.269 0.000 0.654 121 V HN 0.310 nan 8.190 nan 0.000 0.451 122 Y N 0.732 121.023 120.300 -0.015 0.000 2.114 122 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 122 Y C 2.567 178.419 175.900 -0.079 0.000 1.143 122 Y CA 1.130 59.214 58.100 -0.028 0.000 1.135 122 Y CB -1.239 37.226 38.460 0.008 0.000 0.980 122 Y HN 0.180 nan 8.280 nan 0.000 0.499 123 A N -0.380 122.484 122.820 0.073 0.000 1.908 123 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 123 A C 2.254 179.730 177.584 -0.179 0.000 1.181 123 A CA 1.749 53.749 52.037 -0.062 0.000 0.627 123 A CB -1.185 17.761 19.000 -0.090 0.000 0.818 123 A HN 0.397 nan 8.150 nan 0.000 0.445 124 L N 0.097 121.131 121.223 -0.315 0.000 1.989 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 124 L C 2.699 179.438 176.870 -0.219 0.000 1.071 124 L CA 2.652 57.302 54.840 -0.317 0.000 0.749 124 L CB -1.021 40.801 42.059 -0.394 0.000 0.890 124 L HN 0.414 nan 8.230 nan 0.000 0.431 125 S N -1.281 114.324 115.700 -0.158 0.000 2.374 125 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 125 S C 2.123 176.603 174.600 -0.200 0.000 1.037 125 S CA 1.858 59.952 58.200 -0.176 0.000 1.024 125 S CB -0.399 62.727 63.200 -0.123 0.000 0.861 125 S HN 0.453 nan 8.310 nan 0.000 0.456 126 M N 1.990 121.499 119.600 -0.152 0.000 2.082 126 M HA 0.012 4.492 4.480 -0.000 0.000 0.258 126 M C 2.139 178.326 176.300 -0.189 0.000 1.069 126 M CA 1.827 57.047 55.300 -0.133 0.000 1.102 126 M CB -1.352 31.207 32.600 -0.069 0.000 1.336 126 M HN 0.406 nan 8.290 nan 0.000 0.404 127 A N -0.633 122.063 122.820 -0.207 0.000 1.908 127 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 127 A C 2.183 179.679 177.584 -0.147 0.000 1.181 127 A CA 2.042 53.979 52.037 -0.168 0.000 0.627 127 A CB -1.022 18.003 19.000 0.043 0.000 0.818 127 A HN 0.632 nan 8.150 nan 0.000 0.445 128 E N 0.150 120.163 120.200 -0.311 0.000 2.097 128 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 128 E C 1.854 178.351 176.600 -0.173 0.000 1.000 128 E CA 1.850 58.003 56.400 -0.412 0.000 0.804 128 E CB -0.128 29.119 29.700 -0.755 0.000 0.740 128 E HN 0.471 nan 8.360 nan 0.000 0.454 129 K N 0.248 120.563 120.400 -0.142 0.000 2.148 129 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 129 K C 2.177 178.771 176.600 -0.011 0.000 1.050 129 K CA 0.570 56.818 56.287 -0.065 0.000 0.942 129 K CB -0.257 32.201 32.500 -0.069 0.000 0.724 129 K HN 0.161 nan 8.250 nan 0.000 0.446 130 L N -0.364 120.838 121.223 -0.035 0.000 2.056 130 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 130 L C 2.051 179.056 176.870 0.225 0.000 1.078 130 L CA 0.819 55.699 54.840 0.066 0.000 0.749 130 L CB -0.409 41.506 42.059 -0.239 0.000 0.901 130 L HN -0.045 nan 8.230 nan 0.000 0.433 131 V N 0.115 120.138 119.914 0.181 0.000 2.307 131 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 131 V C 2.340 178.509 176.094 0.125 0.000 1.045 131 V CA 1.704 64.126 62.300 0.203 0.000 1.024 131 V CB -0.380 31.547 31.823 0.173 0.000 0.651 131 V HN 0.394 nan 8.190 nan 0.000 0.449 132 L N 1.080 122.359 121.223 0.093 0.000 2.189 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.214 132 L C 2.542 179.447 176.870 0.058 0.000 1.097 132 L CA 2.046 56.940 54.840 0.090 0.000 0.764 132 L CB -0.344 41.767 42.059 0.087 0.000 0.900 132 L HN 0.565 nan 8.230 nan 0.000 0.436 133 S N -0.762 114.975 115.700 0.060 0.000 2.507 133 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 133 S C 1.691 176.288 174.600 -0.004 0.000 0.988 133 S CA 0.734 58.955 58.200 0.034 0.000 0.944 133 S CB -0.435 62.803 63.200 0.063 0.000 0.762 133 S HN 0.797 nan 8.310 nan 0.000 0.526 134 G N 1.507 110.309 108.800 0.003 0.000 2.212 134 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 134 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 134 G C 1.087 175.927 174.900 -0.101 0.000 0.978 134 G CA 0.534 45.612 45.100 -0.036 0.000 0.632 134 G HN 0.545 nan 8.290 nan 0.000 0.537 135 R N -1.052 119.333 120.500 -0.192 0.000 2.093 135 R HA 0.180 4.520 4.340 -0.000 0.000 0.224 135 R C 0.319 176.235 176.300 -0.640 0.000 1.101 135 R CA 1.119 56.913 56.100 -0.509 0.000 0.979 135 R CB 0.065 29.862 30.300 -0.839 0.000 0.877 135 R HN 0.503 nan 8.270 nan 0.000 0.441 136 Y N -0.633 119.757 120.300 0.150 0.000 2.429 136 Y HA 0.230 4.780 4.550 -0.000 0.000 0.342 136 Y C 0.457 176.464 175.900 0.179 0.000 1.004 136 Y CA -0.853 57.382 58.100 0.225 0.000 1.075 136 Y CB 1.951 40.662 38.460 0.419 0.000 1.214 136 Y HN -0.190 nan 8.280 nan 0.000 0.455 137 Q N 0.064 120.016 119.800 0.254 0.000 2.140 137 Q HA 0.278 4.618 4.340 -0.000 0.000 0.227 137 Q C -0.711 175.321 176.000 0.054 0.000 0.798 137 Q CA 0.117 56.001 55.803 0.135 0.000 0.987 137 Q CB 1.680 30.460 28.738 0.070 0.000 1.161 137 Q HN 0.608 nan 8.270 nan 0.000 0.480 138 T N -0.170 114.372 114.554 -0.020 0.000 2.971 138 T HA 0.792 5.142 4.350 -0.000 0.000 0.304 138 T C -0.483 173.842 174.700 -0.626 0.000 1.038 138 T CA -0.508 61.469 62.100 -0.205 0.000 1.007 138 T CB 1.815 70.601 68.868 -0.137 0.000 1.055 138 T HN 0.216 nan 8.240 nan 0.000 0.451 139 G N 1.345 109.671 108.800 -0.789 0.000 2.623 139 G HA2 0.656 4.616 3.960 -0.000 0.000 0.290 139 G HA3 0.656 4.616 3.960 -0.000 0.000 0.290 139 G C -2.166 172.366 174.900 -0.613 0.000 1.437 139 G CA -0.805 43.478 45.100 -1.362 0.000 0.798 139 G HN 0.722 nan 8.290 nan 0.000 0.488 140 L N 0.624 121.579 121.223 -0.448 0.000 2.356 140 L HA 0.600 4.940 4.340 -0.000 0.000 0.277 140 L C -0.599 176.240 176.870 -0.051 0.000 0.996 140 L CA -1.113 53.626 54.840 -0.168 0.000 0.822 140 L CB 2.122 44.104 42.059 -0.129 0.000 1.256 140 L HN 0.224 nan 8.230 nan 0.000 0.413 141 V N 5.163 125.095 119.914 0.031 0.000 2.334 141 V HA 0.472 4.592 4.120 -0.000 0.000 0.281 141 V C 0.004 176.229 176.094 0.217 0.000 1.016 141 V CA -0.187 62.155 62.300 0.070 0.000 0.832 141 V CB 1.673 33.487 31.823 -0.016 0.000 0.999 141 V HN 0.527 nan 8.190 nan 0.000 0.439 142 I N 3.633 124.306 120.570 0.172 0.000 2.474 142 I HA 0.658 4.828 4.170 -0.000 0.000 0.294 142 I C 0.647 176.898 176.117 0.222 0.000 1.005 142 I CA -0.495 60.922 61.300 0.194 0.000 1.113 142 I CB 2.186 40.235 38.000 0.082 0.000 1.289 142 I HN 0.662 nan 8.210 nan 0.000 0.436 143 G N 3.750 112.677 108.800 0.211 0.000 2.468 143 G HA2 0.659 4.619 3.960 -0.000 0.000 0.315 143 G HA3 0.659 4.619 3.960 -0.000 0.000 0.315 143 G C -0.482 174.457 174.900 0.065 0.000 1.203 143 G CA -0.482 44.720 45.100 0.171 0.000 0.962 143 G HN 0.814 nan 8.290 nan 0.000 0.476 144 G N 0.998 109.834 108.800 0.061 0.000 2.620 144 G HA2 0.735 4.695 3.960 -0.000 0.000 0.301 144 G HA3 0.735 4.695 3.960 -0.000 0.000 0.301 144 G C -1.249 173.658 174.900 0.011 0.000 1.347 144 G CA -0.522 44.603 45.100 0.042 0.000 0.971 144 G HN 0.540 nan 8.290 nan 0.000 0.488 145 E N -0.748 119.457 120.200 0.008 0.000 2.401 145 E HA 0.553 4.902 4.350 -0.000 0.000 0.280 145 E C -1.164 175.409 176.600 -0.044 0.000 1.039 145 E CA -0.808 55.536 56.400 -0.093 0.000 0.814 145 E CB 2.373 31.954 29.700 -0.198 0.000 1.275 145 E HN 0.595 nan 8.360 nan 0.000 0.448 146 T N -0.481 113.988 114.554 -0.143 0.000 3.305 146 T HA 0.312 4.662 4.350 -0.000 0.000 0.348 146 T C -0.056 174.630 174.700 -0.024 0.000 1.394 146 T CA -0.489 61.608 62.100 -0.005 0.000 1.549 146 T CB -0.425 68.453 68.868 0.016 0.000 0.962 146 T HN 0.239 nan 8.240 nan 0.000 0.609 147 F N 2.118 122.141 119.950 0.122 0.000 2.293 147 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 147 F C 2.860 178.733 175.800 0.121 0.000 1.086 147 F CA 1.357 59.398 58.000 0.068 0.000 1.375 147 F CB -0.352 38.686 39.000 0.064 0.000 1.045 147 F HN 0.639 nan 8.300 nan 0.000 0.516 148 S N 1.008 116.968 115.700 0.433 0.000 2.413 148 S HA -0.339 4.131 4.470 -0.000 0.000 0.237 148 S C 1.830 176.721 174.600 0.485 0.000 1.044 148 S CA 1.770 60.324 58.200 0.589 0.000 1.024 148 S CB -0.941 62.546 63.200 0.478 0.000 0.829 148 S HN 0.680 nan 8.310 nan 0.000 0.475 149 K N -0.204 120.353 120.400 0.262 0.000 2.418 149 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 149 K C 1.642 178.323 176.600 0.135 0.000 1.035 149 K CA 0.540 56.935 56.287 0.179 0.000 1.003 149 K CB -0.138 32.410 32.500 0.080 0.000 0.793 149 K HN 0.299 nan 8.250 nan 0.000 0.494 150 M N 1.172 120.845 119.600 0.122 0.000 2.534 150 M HA 0.231 4.711 4.480 -0.000 0.000 0.263 150 M C 0.748 177.052 176.300 0.006 0.000 1.152 150 M CA 0.303 55.641 55.300 0.063 0.000 1.145 150 M CB -0.322 32.328 32.600 0.083 0.000 1.333 150 M HN 0.067 nan 8.290 nan 0.000 0.477 151 L N 1.347 122.545 121.223 -0.043 0.000 2.436 151 L HA 0.096 4.436 4.340 -0.000 0.000 0.265 151 L C 0.278 176.993 176.870 -0.258 0.000 1.168 151 L CA -0.355 54.313 54.840 -0.287 0.000 0.815 151 L CB 0.159 41.805 42.059 -0.689 0.000 1.109 151 L HN 0.060 nan 8.230 nan 0.000 0.462 152 D N 1.101 121.343 120.400 -0.263 0.000 2.443 152 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 152 D C 0.030 176.227 176.300 -0.171 0.000 1.097 152 D CA -0.435 53.499 54.000 -0.109 0.000 0.865 152 D CB 0.476 41.241 40.800 -0.059 0.000 1.034 152 D HN 0.266 nan 8.370 nan 0.000 0.511 153 W N 2.638 123.953 121.300 0.024 0.000 3.315 153 W HA 0.052 4.712 4.660 -0.000 0.000 0.263 153 W C 1.696 178.221 176.519 0.010 0.000 1.336 153 W CA 0.517 57.876 57.345 0.023 0.000 1.544 153 W CB -0.144 29.333 29.460 0.027 0.000 1.068 153 W HN 0.493 nan 8.180 nan 0.000 0.741 154 T N -5.595 109.021 114.554 0.103 0.000 2.958 154 T HA 0.054 4.404 4.350 -0.000 0.000 0.256 154 T C 0.122 174.823 174.700 0.001 0.000 0.983 154 T CA -0.233 61.905 62.100 0.064 0.000 0.924 154 T CB 0.026 68.927 68.868 0.054 0.000 1.136 154 T HN -0.089 nan 8.240 nan 0.000 0.506 155 D N 2.208 122.586 120.400 -0.038 0.000 2.411 155 D HA 0.245 4.885 4.640 -0.000 0.000 0.225 155 D C 1.685 177.930 176.300 -0.091 0.000 1.156 155 D CA -0.710 53.249 54.000 -0.068 0.000 0.874 155 D CB 0.932 41.683 40.800 -0.081 0.000 1.034 155 D HN 0.361 nan 8.370 nan 0.000 0.502 156 R N 1.845 122.289 120.500 -0.094 0.000 2.148 156 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 156 R C 1.323 177.540 176.300 -0.138 0.000 1.103 156 R CA 0.744 56.771 56.100 -0.121 0.000 0.983 156 R CB -0.356 29.839 30.300 -0.175 0.000 0.874 156 R HN 0.217 nan 8.270 nan 0.000 0.451 157 S N 0.671 116.297 115.700 -0.124 0.000 2.392 157 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 157 S C 1.852 176.438 174.600 -0.022 0.000 1.041 157 S CA 2.176 60.326 58.200 -0.083 0.000 1.026 157 S CB -0.236 62.929 63.200 -0.059 0.000 0.845 157 S HN 0.780 nan 8.310 nan 0.000 0.465 158 T N -1.922 112.610 114.554 -0.036 0.000 2.989 158 T HA 0.479 4.829 4.350 -0.000 0.000 0.250 158 T C 1.832 176.518 174.700 -0.025 0.000 0.981 158 T CA 0.460 62.580 62.100 0.033 0.000 0.980 158 T CB -0.296 68.573 68.868 0.000 0.000 1.133 158 T HN 0.254 nan 8.240 nan 0.000 0.489 159 A N 2.135 124.838 122.820 -0.195 0.000 1.986 159 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 159 A C 2.426 179.889 177.584 -0.202 0.000 1.171 159 A CA 1.991 53.773 52.037 -0.424 0.000 0.640 159 A CB -1.120 17.646 19.000 -0.390 0.000 0.811 159 A HN 1.039 nan 8.150 nan 0.000 0.451 160 V N -3.183 116.706 119.914 -0.041 0.000 3.623 160 V HA 0.143 4.263 4.120 -0.000 0.000 0.271 160 V C 1.709 177.820 176.094 0.029 0.000 1.248 160 V CA 1.159 63.486 62.300 0.045 0.000 1.156 160 V CB -0.589 31.274 31.823 0.066 0.000 0.870 160 V HN 0.437 nan 8.190 nan 0.000 0.453 161 L N -1.541 119.666 121.223 -0.028 0.000 2.286 161 L HA 0.397 4.737 4.340 -0.000 0.000 0.203 161 L C 0.792 177.438 176.870 -0.374 0.000 1.068 161 L CA 0.356 55.055 54.840 -0.236 0.000 0.811 161 L CB -0.174 41.609 42.059 -0.459 0.000 0.989 161 L HN 0.238 nan 8.230 nan 0.000 0.467 162 F N 0.385 120.270 119.950 -0.109 0.000 2.379 162 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 162 F C 0.826 176.691 175.800 0.109 0.000 1.096 162 F CA -0.750 57.200 58.000 -0.084 0.000 1.105 162 F CB 1.059 39.863 39.000 -0.327 0.000 1.189 162 F HN -0.201 nan 8.300 nan 0.000 0.515 163 G N 0.604 109.623 108.800 0.366 0.000 2.658 163 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 163 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 163 G C -1.727 173.414 174.900 0.402 0.000 1.320 163 G CA -0.850 44.462 45.100 0.354 0.000 0.933 163 G HN 0.435 nan 8.290 nan 0.000 0.476 164 D N -0.801 119.789 120.400 0.315 0.000 2.268 164 D HA 0.699 5.339 4.640 -0.000 0.000 0.249 164 D C 0.421 176.849 176.300 0.214 0.000 1.008 164 D CA 0.298 54.452 54.000 0.258 0.000 0.939 164 D CB 1.910 42.834 40.800 0.207 0.000 1.170 164 D HN 0.911 nan 8.370 nan 0.000 0.468 165 G N -1.345 107.557 108.800 0.170 0.000 2.340 165 G HA2 0.578 4.538 3.960 -0.000 0.000 0.300 165 G HA3 0.578 4.538 3.960 -0.000 0.000 0.300 165 G C -2.036 172.923 174.900 0.099 0.000 1.488 165 G CA -0.211 44.969 45.100 0.134 0.000 0.878 165 G HN 0.646 nan 8.290 nan 0.000 0.618 166 A N -0.958 121.913 122.820 0.086 0.000 2.594 166 A HA 1.193 5.513 4.320 -0.000 0.000 0.295 166 A C -0.261 177.332 177.584 0.014 0.000 1.071 166 A CA 0.285 52.356 52.037 0.057 0.000 0.685 166 A CB 1.499 20.553 19.000 0.090 0.000 1.285 166 A HN 2.711 nan 8.150 nan 0.000 0.405 167 A N -0.187 122.612 122.820 -0.034 0.000 2.599 167 A HA 0.949 5.269 4.320 -0.000 0.000 0.294 167 A C -0.250 177.285 177.584 -0.080 0.000 1.055 167 A CA 0.140 52.130 52.037 -0.078 0.000 0.683 167 A CB 0.921 19.818 19.000 -0.172 0.000 1.278 167 A HN 2.618 nan 8.150 nan 0.000 0.412 168 G N -1.190 107.590 108.800 -0.033 0.000 2.619 168 G HA2 0.839 4.799 3.960 -0.000 0.000 0.305 168 G HA3 0.839 4.799 3.960 -0.000 0.000 0.305 168 G C -0.974 173.991 174.900 0.110 0.000 1.330 168 G CA 0.313 45.468 45.100 0.091 0.000 0.789 168 G HN 2.213 nan 8.290 nan 0.000 0.487 169 V N -2.323 117.705 119.914 0.190 0.000 3.078 169 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 169 V C -0.758 175.380 176.094 0.074 0.000 1.138 169 V CA -1.171 61.211 62.300 0.136 0.000 1.007 169 V CB 1.931 33.881 31.823 0.211 0.000 1.045 169 V HN 0.992 nan 8.190 nan 0.000 0.432 170 L N 4.386 125.628 121.223 0.033 0.000 2.264 170 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 170 L C -0.751 176.117 176.870 -0.004 0.000 1.044 170 L CA -0.329 54.501 54.840 -0.017 0.000 0.807 170 L CB 0.993 43.036 42.059 -0.027 0.000 1.192 170 L HN 0.951 nan 8.230 nan 0.000 0.425 171 I N 5.102 125.651 120.570 -0.034 0.000 2.474 171 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 171 I C -0.828 175.272 176.117 -0.029 0.000 1.005 171 I CA -0.242 61.064 61.300 0.011 0.000 1.113 171 I CB 1.702 39.744 38.000 0.071 0.000 1.289 171 I HN 0.738 nan 8.210 nan 0.000 0.436 172 E N 5.289 125.495 120.200 0.010 0.000 2.433 172 E HA 0.649 4.999 4.350 -0.000 0.000 0.273 172 E C -1.179 175.449 176.600 0.047 0.000 0.950 172 E CA -1.186 55.219 56.400 0.008 0.000 0.796 172 E CB 1.760 31.454 29.700 -0.010 0.000 1.330 172 E HN 0.656 nan 8.360 nan 0.000 0.455 173 A N 0.678 123.531 122.820 0.054 0.000 2.340 173 A HA 0.718 5.038 4.320 -0.000 0.000 0.268 173 A C -0.473 177.149 177.584 0.063 0.000 1.100 173 A CA 0.143 52.225 52.037 0.075 0.000 0.803 173 A CB 0.599 19.634 19.000 0.060 0.000 1.043 173 A HN 0.584 nan 8.150 nan 0.000 0.488 174 A N 0.789 123.673 122.820 0.106 0.000 2.486 174 A HA 0.696 5.016 4.320 -0.000 0.000 0.289 174 A C 0.335 178.007 177.584 0.147 0.000 1.176 174 A CA -0.226 51.888 52.037 0.128 0.000 0.757 174 A CB 0.892 19.992 19.000 0.167 0.000 1.337 174 A HN 0.776 nan 8.150 nan 0.000 0.423 175 E N -0.515 119.777 120.200 0.153 0.000 2.385 175 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 175 E C 0.412 177.164 176.600 0.253 0.000 1.013 175 E CA 1.266 57.735 56.400 0.116 0.000 0.866 175 E CB 0.217 29.966 29.700 0.082 0.000 0.832 175 E HN 0.756 nan 8.360 nan 0.000 0.500 176 T N -0.634 114.144 114.554 0.373 0.000 2.863 176 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 176 T C -2.784 172.170 174.700 0.424 0.000 1.009 176 T CA -2.379 59.942 62.100 0.368 0.000 0.989 176 T CB 1.940 70.890 68.868 0.137 0.000 1.004 176 T HN -0.188 nan 8.240 nan 0.000 0.455 177 P HA 0.315 nan 4.420 nan 0.000 0.276 177 P C -0.570 176.662 177.300 -0.113 0.000 1.230 177 P CA -0.116 62.826 63.100 -0.265 0.000 0.776 177 P CB 1.017 32.281 31.700 -0.727 0.000 0.888 178 H N 1.411 120.454 119.070 -0.045 0.000 2.521 178 H HA 0.281 4.837 4.556 -0.000 0.000 0.267 178 H C 0.139 175.329 175.328 -0.229 0.000 0.963 178 H CA 0.358 56.323 56.048 -0.139 0.000 1.175 178 H CB -0.458 29.186 29.762 -0.197 0.000 1.450 178 H HN 0.278 nan 8.280 nan 0.000 0.472 179 F N 2.015 122.020 119.950 0.092 0.000 2.566 179 F HA 0.044 4.571 4.527 -0.000 0.000 0.349 179 F C 0.603 176.392 175.800 -0.018 0.000 1.245 179 F CA -0.424 57.598 58.000 0.037 0.000 1.169 179 F CB 0.283 39.305 39.000 0.036 0.000 1.470 179 F HN 0.043 nan 8.300 nan 0.000 0.634 180 L N 1.176 122.430 121.223 0.051 0.000 1.976 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 180 L C 1.055 177.947 176.870 0.036 0.000 1.071 180 L CA 1.469 56.316 54.840 0.011 0.000 0.746 180 L CB -0.951 41.094 42.059 -0.023 0.000 0.890 180 L HN 0.530 nan 8.230 nan 0.000 0.432 181 N N -1.531 117.203 118.700 0.056 0.000 2.825 181 N HA 0.373 5.113 4.740 -0.000 0.000 0.253 181 N C -1.565 173.988 175.510 0.070 0.000 1.426 181 N CA -0.571 52.509 53.050 0.051 0.000 0.851 181 N CB 1.682 40.185 38.487 0.028 0.000 1.470 181 N HN 0.264 nan 8.380 nan 0.000 0.517 182 E N -0.331 119.898 120.200 0.048 0.000 2.423 182 E HA 0.464 4.814 4.350 -0.000 0.000 0.280 182 E C -1.621 174.987 176.600 0.013 0.000 1.030 182 E CA -0.898 55.529 56.400 0.044 0.000 0.812 182 E CB 2.175 31.896 29.700 0.035 0.000 1.313 182 E HN 0.356 nan 8.360 nan 0.000 0.456 183 K N 2.656 123.060 120.400 0.007 0.000 2.729 183 K HA 0.288 4.607 4.320 -0.000 0.000 0.269 183 K C -1.740 174.821 176.600 -0.066 0.000 1.065 183 K CA -0.422 55.849 56.287 -0.026 0.000 1.000 183 K CB 0.893 33.397 32.500 0.007 0.000 1.283 183 K HN 0.593 nan 8.250 nan 0.000 0.491 184 L N 4.087 125.224 121.223 -0.145 0.000 2.289 184 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 184 L C 0.029 176.714 176.870 -0.308 0.000 1.049 184 L CA -0.564 54.142 54.840 -0.224 0.000 0.804 184 L CB 1.506 43.312 42.059 -0.422 0.000 1.195 184 L HN 0.561 nan 8.230 nan 0.000 0.428 185 Q N 2.276 121.798 119.800 -0.464 0.000 2.587 185 Q HA 0.929 5.269 4.340 -0.000 0.000 0.293 185 Q C -1.244 174.356 176.000 -0.667 0.000 1.083 185 Q CA -1.059 54.276 55.803 -0.779 0.000 0.792 185 Q CB 2.999 30.831 28.738 -1.509 0.000 1.484 185 Q HN 0.726 nan 8.270 nan 0.000 0.446 186 A N 0.626 123.109 122.820 -0.561 0.000 2.601 186 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 186 A C -1.995 175.699 177.584 0.183 0.000 1.075 186 A CA -0.462 51.552 52.037 -0.039 0.000 0.671 186 A CB 1.929 20.988 19.000 0.099 0.000 1.277 186 A HN 0.686 nan 8.150 nan 0.000 0.417 187 D N 0.232 120.854 120.400 0.369 0.000 2.668 187 D HA 0.381 5.021 4.640 -0.000 0.000 0.247 187 D C 0.986 177.428 176.300 0.236 0.000 1.268 187 D CA 0.507 54.703 54.000 0.327 0.000 0.842 187 D CB 0.328 41.396 40.800 0.446 0.000 1.399 187 D HN 0.791 nan 8.370 nan 0.000 0.530 188 G N 0.934 109.859 108.800 0.208 0.000 2.653 188 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 188 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 188 G C 0.968 176.066 174.900 0.331 0.000 1.138 188 G CA 0.392 45.638 45.100 0.243 0.000 0.782 188 G HN 0.472 nan 8.290 nan 0.000 0.535 189 Q N -0.642 119.296 119.800 0.229 0.000 2.444 189 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 189 Q C 1.592 177.651 176.000 0.100 0.000 0.948 189 Q CA 0.212 56.132 55.803 0.195 0.000 0.946 189 Q CB 0.285 29.102 28.738 0.131 0.000 1.027 189 Q HN 0.373 nan 8.270 nan 0.000 0.513 190 R N -0.268 120.276 120.500 0.073 0.000 2.566 190 R HA 0.041 4.381 4.340 -0.000 0.000 0.388 190 R C 1.259 177.474 176.300 -0.141 0.000 0.989 190 R CA -0.206 55.835 56.100 -0.099 0.000 1.164 190 R CB 0.292 30.531 30.300 -0.102 0.000 1.459 190 R HN 0.386 nan 8.270 nan 0.000 0.553 191 W N 0.136 121.431 121.300 -0.009 0.000 2.296 191 W HA -0.231 4.429 4.660 -0.000 0.000 0.296 191 W C 0.963 177.478 176.519 -0.007 0.000 1.220 191 W CA 1.450 58.794 57.345 -0.002 0.000 1.223 191 W CB -1.113 28.359 29.460 0.019 0.000 1.139 191 W HN -0.096 nan 8.180 nan 0.000 0.534 192 T N 1.572 115.542 114.554 -0.974 0.000 2.929 192 T HA 0.003 4.353 4.350 -0.000 0.000 0.271 192 T C 2.178 176.664 174.700 -0.356 0.000 1.085 192 T CA 2.121 63.661 62.100 -0.933 0.000 1.125 192 T CB -0.432 67.775 68.868 -1.102 0.000 0.874 192 T HN 0.280 nan 8.240 nan 0.000 0.494 193 A N 0.376 123.051 122.820 -0.241 0.000 1.940 193 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 193 A C 0.905 178.461 177.584 -0.047 0.000 1.176 193 A CA 0.981 52.940 52.037 -0.129 0.000 0.631 193 A CB -0.194 18.726 19.000 -0.133 0.000 0.814 193 A HN 0.519 nan 8.150 nan 0.000 0.446 194 L N -0.136 121.083 121.223 -0.006 0.000 2.528 194 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 194 L C -0.605 176.320 176.870 0.091 0.000 0.961 194 L CA 0.520 55.390 54.840 0.051 0.000 0.866 194 L CB 1.789 43.902 42.059 0.089 0.000 1.248 194 L HN 0.287 nan 8.230 nan 0.000 0.404 195 T N 1.038 115.641 114.554 0.081 0.000 2.923 195 T HA 0.942 5.292 4.350 -0.000 0.000 0.311 195 T C -0.625 174.130 174.700 0.091 0.000 1.183 195 T CA -0.015 62.164 62.100 0.132 0.000 1.020 195 T CB 1.753 70.737 68.868 0.194 0.000 1.165 195 T HN 1.124 nan 8.240 nan 0.000 0.482 196 S N 0.144 115.912 115.700 0.113 0.000 2.615 196 S HA 0.711 5.181 4.470 -0.000 0.000 0.269 196 S C 0.758 175.419 174.600 0.102 0.000 1.161 196 S CA 0.017 58.269 58.200 0.087 0.000 0.817 196 S CB 0.938 64.180 63.200 0.071 0.000 1.131 196 S HN 2.610 nan 8.310 nan 0.000 0.467 197 G N 0.185 109.032 108.800 0.079 0.000 2.198 197 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 197 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 197 G C -0.191 174.748 174.900 0.065 0.000 1.025 197 G CA 0.511 45.643 45.100 0.053 0.000 0.769 197 G HN 1.522 nan 8.290 nan 0.000 0.507 198 Y N 1.768 122.079 120.300 0.018 0.000 2.605 198 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 198 Y C 0.959 176.856 175.900 -0.005 0.000 1.111 198 Y CA 0.432 58.540 58.100 0.014 0.000 1.422 198 Y CB 0.665 39.145 38.460 0.034 0.000 1.193 198 Y HN 0.317 nan 8.280 nan 0.000 0.526 199 T N 8.053 122.210 114.554 -0.662 0.000 2.743 199 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 199 T C -0.168 174.047 174.700 -0.809 0.000 0.972 199 T CA -0.922 60.871 62.100 -0.510 0.000 0.967 199 T CB -0.565 68.125 68.868 -0.296 0.000 0.926 199 T HN 0.657 nan 8.240 nan 0.000 0.459 200 I N 2.765 123.056 120.570 -0.465 0.000 2.581 200 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 200 I C 0.172 176.132 176.117 -0.262 0.000 1.047 200 I CA -0.850 60.283 61.300 -0.278 0.000 1.374 200 I CB 0.788 38.810 38.000 0.036 0.000 1.423 200 I HN 0.491 nan 8.210 nan 0.000 0.549 201 N N 4.848 123.333 118.700 -0.358 0.000 2.420 201 N HA 0.130 4.870 4.740 -0.000 0.000 0.249 201 N C -0.323 175.025 175.510 -0.271 0.000 1.033 201 N CA -0.532 52.276 53.050 -0.403 0.000 0.944 201 N CB 0.658 38.715 38.487 -0.718 0.000 1.113 201 N HN 0.816 nan 8.380 nan 0.000 0.502 202 E N 1.256 121.398 120.200 -0.097 0.000 2.989 202 E HA 0.123 4.473 4.350 -0.000 0.000 0.207 202 E C -0.374 176.239 176.600 0.022 0.000 0.989 202 E CA -0.646 55.754 56.400 0.001 0.000 1.186 202 E CB -0.243 29.459 29.700 0.002 0.000 1.141 202 E HN 0.498 nan 8.360 nan 0.000 0.454 203 S N 1.484 117.213 115.700 0.049 0.000 2.584 203 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 203 S C -0.894 173.709 174.600 0.006 0.000 1.346 203 S CA -0.898 57.340 58.200 0.064 0.000 1.018 203 S CB 0.758 64.074 63.200 0.193 0.000 0.899 203 S HN 0.045 nan 8.310 nan 0.000 0.542 204 P HA -0.027 nan 4.420 nan 0.000 0.228 204 P C 0.642 177.707 177.300 -0.391 0.000 1.151 204 P CA 0.986 63.870 63.100 -0.359 0.000 0.770 204 P CB -0.156 31.210 31.700 -0.557 0.000 0.786 205 F N -2.090 117.892 119.950 0.053 0.000 2.446 205 F HA 0.129 4.656 4.527 -0.000 0.000 0.292 205 F C 1.460 177.293 175.800 0.055 0.000 1.096 205 F CA -0.464 57.562 58.000 0.044 0.000 1.438 205 F CB -1.355 37.672 39.000 0.045 0.000 1.107 205 F HN -0.227 nan 8.300 nan 0.000 0.546 206 Y N 3.810 124.195 120.300 0.141 0.000 2.721 206 Y HA -0.009 4.541 4.550 -0.000 0.000 0.329 206 Y C 1.311 177.208 175.900 -0.005 0.000 1.211 206 Y CA -0.412 57.725 58.100 0.062 0.000 1.512 206 Y CB 0.308 38.791 38.460 0.037 0.000 1.249 206 Y HN 0.300 nan 8.280 nan 0.000 0.549 207 Q N 3.785 123.216 119.800 -0.615 0.000 2.118 207 Q HA 0.330 4.670 4.340 -0.000 0.000 0.219 207 Q C 0.334 175.914 176.000 -0.700 0.000 0.794 207 Q CA -0.058 55.450 55.803 -0.492 0.000 1.035 207 Q CB 0.429 29.026 28.738 -0.234 0.000 1.177 207 Q HN 0.749 nan 8.270 nan 0.000 0.478 208 G N 0.342 108.386 108.800 -1.259 0.000 2.504 208 G HA2 0.305 4.265 3.960 -0.000 0.000 0.288 208 G HA3 0.305 4.265 3.960 -0.000 0.000 0.288 208 G C -0.769 173.943 174.900 -0.313 0.000 1.182 208 G CA -0.467 44.246 45.100 -0.645 0.000 0.894 208 G HN 0.370 nan 8.290 nan 0.000 0.521 209 H N -0.183 118.925 119.070 0.063 0.000 2.469 209 H HA 0.220 4.776 4.556 -0.000 0.000 0.286 209 H C 0.929 176.349 175.328 0.153 0.000 1.106 209 H CA -0.374 55.745 56.048 0.119 0.000 1.055 209 H CB 0.224 30.019 29.762 0.055 0.000 1.618 209 H HN 0.302 nan 8.280 nan 0.000 0.559 214 K N 1.589 122.051 120.400 0.104 0.000 2.379 214 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 214 K C 0.707 177.344 176.600 0.061 0.000 1.031 214 K CA 0.581 56.923 56.287 0.091 0.000 1.037 214 K CB -0.075 32.456 32.500 0.052 0.000 0.824 214 K HN 0.570 nan 8.250 nan 0.000 0.516 215 T N -0.472 114.108 114.554 0.043 0.000 2.913 215 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 215 T C 0.193 174.889 174.700 -0.006 0.000 1.008 215 T CA -1.070 61.036 62.100 0.011 0.000 1.067 215 T CB 1.270 70.133 68.868 -0.009 0.000 0.996 215 T HN 0.248 nan 8.240 nan 0.000 0.513 216 L N 1.785 122.979 121.223 -0.048 0.000 2.514 216 L HA 0.213 4.553 4.340 -0.000 0.000 0.280 216 L C -0.087 176.731 176.870 -0.086 0.000 1.223 216 L CA 0.231 55.018 54.840 -0.088 0.000 0.864 216 L CB 0.229 42.151 42.059 -0.227 0.000 1.118 216 L HN 0.776 nan 8.230 nan 0.000 0.494 217 Q N 6.148 125.916 119.800 -0.053 0.000 2.309 217 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 217 Q C -1.261 174.730 176.000 -0.015 0.000 1.040 217 Q CA -0.647 55.135 55.803 -0.035 0.000 0.834 217 Q CB 2.736 31.459 28.738 -0.025 0.000 1.345 217 Q HN 0.741 nan 8.270 nan 0.000 0.414 218 M N -0.617 118.984 119.600 0.002 0.000 2.520 218 M HA 0.523 5.003 4.480 -0.000 0.000 0.283 218 M C -1.679 174.634 176.300 0.020 0.000 1.237 218 M CA -0.685 54.630 55.300 0.025 0.000 0.885 218 M CB 2.488 35.140 32.600 0.086 0.000 1.727 218 M HN 0.347 nan 8.290 nan 0.000 0.468 219 E N 2.057 122.264 120.200 0.012 0.000 1.963 219 E HA 0.276 4.626 4.350 -0.000 0.000 0.274 219 E C 0.865 177.495 176.600 0.050 0.000 1.061 219 E CA -0.241 56.164 56.400 0.009 0.000 0.847 219 E CB 1.174 30.860 29.700 -0.023 0.000 1.083 219 E HN 0.949 nan 8.360 nan 0.000 0.402 220 G N 3.393 112.227 108.800 0.056 0.000 2.672 220 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 220 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 220 G C 1.579 176.544 174.900 0.108 0.000 1.238 220 G CA 0.835 45.983 45.100 0.079 0.000 0.791 220 G HN 0.370 nan 8.290 nan 0.000 0.606 221 R N 0.605 121.144 120.500 0.066 0.000 2.096 221 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 221 R C 3.109 179.500 176.300 0.153 0.000 1.139 221 R CA 1.853 58.008 56.100 0.093 0.000 0.952 221 R CB -0.835 29.489 30.300 0.040 0.000 0.854 221 R HN 0.382 nan 8.270 nan 0.000 0.436 222 S N 0.137 115.895 115.700 0.098 0.000 2.369 222 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 222 S C 1.953 176.645 174.600 0.153 0.000 1.043 222 S CA 1.801 60.051 58.200 0.083 0.000 1.074 222 S CB -0.431 62.779 63.200 0.016 0.000 0.962 222 S HN 0.306 nan 8.310 nan 0.000 0.433 223 I N 0.181 120.859 120.570 0.179 0.000 2.286 223 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 223 I C 2.152 178.483 176.117 0.357 0.000 1.115 223 I CA 1.107 62.594 61.300 0.312 0.000 1.392 223 I CB -0.397 37.771 38.000 0.281 0.000 1.065 223 I HN 0.170 nan 8.210 nan 0.000 0.418 224 F N 2.453 122.470 119.950 0.111 0.000 2.010 224 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 224 F C 2.225 178.004 175.800 -0.035 0.000 1.146 224 F CA 2.130 60.146 58.000 0.027 0.000 1.181 224 F CB -0.452 38.551 39.000 0.005 0.000 0.965 224 F HN 0.067 nan 8.300 nan 0.000 0.480 225 D N -0.101 120.378 120.400 0.131 0.000 2.133 225 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 225 D C 2.076 178.301 176.300 -0.125 0.000 0.997 225 D CA 1.781 55.765 54.000 -0.028 0.000 0.840 225 D CB -0.984 39.861 40.800 0.075 0.000 0.947 225 D HN 0.435 nan 8.370 nan 0.000 0.452 226 F N 1.542 121.394 119.950 -0.164 0.000 2.069 226 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 226 F C 2.177 177.744 175.800 -0.388 0.000 1.113 226 F CA 2.048 59.903 58.000 -0.243 0.000 1.214 226 F CB -0.418 38.469 39.000 -0.187 0.000 0.978 226 F HN -0.041 nan 8.300 nan 0.000 0.474 227 A N 1.903 124.117 122.820 -1.010 0.000 1.849 227 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 227 A C 2.226 179.220 177.584 -0.984 0.000 1.202 227 A CA 2.289 53.519 52.037 -1.344 0.000 0.629 227 A CB -1.300 17.071 19.000 -1.049 0.000 0.834 227 A HN 0.513 nan 8.150 nan 0.000 0.447 228 I N 0.110 120.235 120.570 -0.742 0.000 2.185 228 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 228 I C 2.379 178.231 176.117 -0.442 0.000 1.088 228 I CA 2.339 63.298 61.300 -0.568 0.000 1.347 228 I CB -1.287 36.389 38.000 -0.538 0.000 1.041 228 I HN 0.529 nan 8.210 nan 0.000 0.415 229 K N 0.884 121.030 120.400 -0.422 0.000 2.017 229 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 229 K C 1.759 178.154 176.600 -0.343 0.000 1.035 229 K CA 1.228 57.331 56.287 -0.306 0.000 0.947 229 K CB -0.034 32.338 32.500 -0.212 0.000 0.749 229 K HN 0.143 nan 8.250 nan 0.000 0.443 230 D N 0.682 120.783 120.400 -0.499 0.000 2.178 230 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 230 D C 1.975 177.956 176.300 -0.532 0.000 0.980 230 D CA 1.029 54.708 54.000 -0.536 0.000 0.842 230 D CB 0.133 40.393 40.800 -0.899 0.000 0.948 230 D HN 0.090 nan 8.370 nan 0.000 0.472 231 V N 0.921 120.418 119.914 -0.696 0.000 2.323 231 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 231 V C 2.530 178.536 176.094 -0.146 0.000 1.041 231 V CA 1.273 63.333 62.300 -0.400 0.000 1.025 231 V CB -0.503 30.977 31.823 -0.573 0.000 0.656 231 V HN 0.104 nan 8.190 nan 0.000 0.451 232 S N -0.113 115.470 115.700 -0.196 0.000 2.387 232 S HA -0.258 4.212 4.470 -0.000 0.000 0.230 232 S C 2.008 176.596 174.600 -0.019 0.000 1.035 232 S CA 1.428 59.577 58.200 -0.084 0.000 1.014 232 S CB -0.318 62.809 63.200 -0.121 0.000 0.836 232 S HN 0.609 nan 8.310 nan 0.000 0.466 233 Q N 1.496 121.284 119.800 -0.020 0.000 2.046 233 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 233 Q C 2.045 178.104 176.000 0.098 0.000 0.975 233 Q CA 0.817 56.644 55.803 0.039 0.000 0.836 233 Q CB -1.026 27.745 28.738 0.054 0.000 0.896 233 Q HN 0.524 nan 8.270 nan 0.000 0.428 234 N N 1.250 120.052 118.700 0.171 0.000 2.094 234 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 234 N C 1.866 177.468 175.510 0.152 0.000 1.023 234 N CA 1.105 54.293 53.050 0.231 0.000 0.857 234 N CB -0.069 38.679 38.487 0.435 0.000 1.013 234 N HN 0.262 nan 8.380 nan 0.000 0.426 235 I N 0.817 121.464 120.570 0.128 0.000 2.252 235 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 235 I C 2.112 178.271 176.117 0.070 0.000 1.102 235 I CA 0.719 62.079 61.300 0.100 0.000 1.385 235 I CB -0.268 37.794 38.000 0.103 0.000 1.064 235 I HN 0.093 nan 8.210 nan 0.000 0.414 236 L N 0.159 121.419 121.223 0.062 0.000 2.362 236 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 236 L C 2.534 179.429 176.870 0.042 0.000 1.134 236 L CA 0.615 55.482 54.840 0.045 0.000 0.807 236 L CB -0.469 41.611 42.059 0.036 0.000 0.927 236 L HN 0.184 nan 8.230 nan 0.000 0.447 237 S N 0.067 115.800 115.700 0.055 0.000 2.383 237 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 237 S C 1.872 176.495 174.600 0.038 0.000 1.026 237 S CA 1.143 59.373 58.200 0.050 0.000 0.981 237 S CB -0.069 63.169 63.200 0.063 0.000 0.818 237 S HN 0.361 nan 8.310 nan 0.000 0.472 238 L N 0.580 121.828 121.223 0.042 0.000 2.221 238 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 238 L C 0.771 177.652 176.870 0.018 0.000 1.074 238 L CA 0.138 54.997 54.840 0.031 0.000 0.795 238 L CB -0.219 41.863 42.059 0.039 0.000 0.960 238 L HN 0.251 nan 8.230 nan 0.000 0.458 239 V N -4.091 115.834 119.914 0.017 0.000 3.103 239 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 239 V C -0.705 175.393 176.094 0.007 0.000 1.322 239 V CA -0.366 61.937 62.300 0.004 0.000 1.063 239 V CB 1.709 33.526 31.823 -0.010 0.000 1.090 239 V HN 0.144 nan 8.190 nan 0.000 0.462 240 T N -3.402 111.151 114.554 -0.002 0.000 2.900 240 T HA 0.442 4.792 4.350 -0.000 0.000 0.303 240 T C 0.361 175.056 174.700 -0.007 0.000 1.142 240 T CA 0.409 62.511 62.100 0.003 0.000 1.007 240 T CB 1.548 70.417 68.868 0.002 0.000 1.156 240 T HN 1.023 nan 8.240 nan 0.000 0.490 241 D N 0.310 120.712 120.400 0.003 0.000 2.244 241 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 241 D C 1.503 177.787 176.300 -0.027 0.000 1.006 241 D CA 1.607 55.605 54.000 -0.004 0.000 0.888 241 D CB 0.183 40.990 40.800 0.013 0.000 0.912 241 D HN 0.573 nan 8.370 nan 0.000 0.452 242 E N -1.300 118.887 120.200 -0.022 0.000 2.479 242 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 242 E C 1.188 177.768 176.600 -0.034 0.000 1.049 242 E CA 0.688 57.070 56.400 -0.029 0.000 0.870 242 E CB 0.457 30.145 29.700 -0.021 0.000 0.944 242 E HN 0.515 nan 8.360 nan 0.000 0.492 243 T N -2.545 111.989 114.554 -0.034 0.000 3.182 243 T HA 0.328 4.678 4.350 -0.000 0.000 0.277 243 T C 0.168 174.841 174.700 -0.045 0.000 1.013 243 T CA -0.390 61.689 62.100 -0.034 0.000 0.900 243 T CB 0.378 69.232 68.868 -0.023 0.000 1.098 243 T HN -0.099 nan 8.240 nan 0.000 0.543 244 V N -0.181 119.695 119.914 -0.064 0.000 2.925 244 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 244 V C -0.865 175.149 176.094 -0.133 0.000 1.104 244 V CA -0.705 61.544 62.300 -0.084 0.000 0.954 244 V CB 2.453 34.219 31.823 -0.095 0.000 1.022 244 V HN 0.164 nan 8.190 nan 0.000 0.427 245 D N 2.967 123.281 120.400 -0.143 0.000 2.490 245 D HA 0.201 4.841 4.640 -0.000 0.000 0.244 245 D C -0.737 175.253 176.300 -0.516 0.000 0.979 245 D CA 1.364 55.196 54.000 -0.280 0.000 0.924 245 D CB 0.677 41.400 40.800 -0.128 0.000 1.075 245 D HN 0.554 nan 8.370 nan 0.000 0.488 246 Y N -0.663 119.584 120.300 -0.089 0.000 2.571 246 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 246 Y C -1.045 174.755 175.900 -0.167 0.000 1.076 246 Y CA -1.080 56.951 58.100 -0.115 0.000 1.029 246 Y CB 1.879 40.301 38.460 -0.064 0.000 1.308 246 Y HN -0.316 nan 8.280 nan 0.000 0.461 247 L N 3.623 124.808 121.223 -0.064 0.000 2.406 247 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 247 L C -1.211 175.628 176.870 -0.052 0.000 0.980 247 L CA -0.340 54.393 54.840 -0.178 0.000 0.831 247 L CB 1.712 43.420 42.059 -0.585 0.000 1.253 247 L HN 0.406 nan 8.230 nan 0.000 0.406 248 L N 4.644 125.884 121.223 0.028 0.000 2.313 248 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 248 L C -0.741 176.205 176.870 0.127 0.000 1.028 248 L CA -0.483 54.400 54.840 0.072 0.000 0.871 248 L CB 0.937 43.029 42.059 0.056 0.000 1.242 248 L HN 0.390 nan 8.230 nan 0.000 0.434 249 L N 1.363 122.691 121.223 0.175 0.000 2.400 249 L HA 0.379 4.719 4.340 -0.000 0.000 0.264 249 L C 0.403 177.393 176.870 0.200 0.000 1.061 249 L CA -0.595 54.402 54.840 0.261 0.000 0.799 249 L CB 0.337 42.629 42.059 0.389 0.000 1.240 249 L HN 0.355 nan 8.230 nan 0.000 0.461 250 H N 1.420 120.508 119.070 0.031 0.000 3.070 250 H HA 0.005 4.561 4.556 -0.000 0.000 0.313 250 H C 0.075 175.356 175.328 -0.078 0.000 0.997 250 H CA 0.291 56.222 56.048 -0.194 0.000 1.438 250 H CB 0.614 29.935 29.762 -0.735 0.000 1.455 250 H HN 0.320 nan 8.280 nan 0.000 0.575 251 Q N 4.927 124.494 119.800 -0.389 0.000 2.307 251 Q HA 0.066 4.406 4.340 -0.000 0.000 0.216 251 Q C 1.642 177.392 176.000 -0.417 0.000 0.931 251 Q CA 0.543 56.170 55.803 -0.294 0.000 0.953 251 Q CB -0.331 28.325 28.738 -0.137 0.000 1.006 251 Q HN 0.795 nan 8.270 nan 0.000 0.472 252 A N 1.040 123.458 122.820 -0.671 0.000 1.849 252 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 252 A C 1.311 178.794 177.584 -0.168 0.000 1.202 252 A CA 1.751 53.542 52.037 -0.409 0.000 0.629 252 A CB -0.056 18.861 19.000 -0.138 0.000 0.834 252 A HN 0.355 nan 8.150 nan 0.000 0.447 253 S N -3.047 112.627 115.700 -0.043 0.000 2.548 253 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 253 S C 0.347 174.939 174.600 -0.014 0.000 1.129 253 S CA 0.024 58.211 58.200 -0.022 0.000 0.931 253 S CB 1.751 64.990 63.200 0.065 0.000 1.068 253 S HN 0.780 nan 8.310 nan 0.000 0.480 254 V N 5.684 125.564 119.914 -0.057 0.000 2.427 254 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 254 V C 2.384 178.448 176.094 -0.050 0.000 1.051 254 V CA 1.836 64.102 62.300 -0.056 0.000 1.048 254 V CB -0.566 31.202 31.823 -0.091 0.000 0.666 254 V HN 0.919 nan 8.190 nan 0.000 0.456 255 R N -0.473 120.011 120.500 -0.026 0.000 2.152 255 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 255 R C 2.134 178.439 176.300 0.008 0.000 1.117 255 R CA 1.715 57.822 56.100 0.011 0.000 0.981 255 R CB -0.317 30.018 30.300 0.059 0.000 0.870 255 R HN 0.504 nan 8.270 nan 0.000 0.451 256 I N 0.451 121.026 120.570 0.008 0.000 2.202 256 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 256 I C 2.241 178.237 176.117 -0.201 0.000 1.091 256 I CA 1.330 62.523 61.300 -0.179 0.000 1.368 256 I CB -0.218 37.717 38.000 -0.109 0.000 1.058 256 I HN 0.121 nan 8.210 nan 0.000 0.410 257 I N 0.616 121.122 120.570 -0.107 0.000 2.286 257 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 257 I C 2.118 178.044 176.117 -0.318 0.000 1.115 257 I CA 1.229 62.441 61.300 -0.145 0.000 1.392 257 I CB -0.456 37.532 38.000 -0.020 0.000 1.065 257 I HN 0.250 nan 8.210 nan 0.000 0.418 258 D N 1.222 121.488 120.400 -0.223 0.000 2.120 258 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 258 D C 2.158 178.299 176.300 -0.264 0.000 0.994 258 D CA 1.245 55.108 54.000 -0.228 0.000 0.838 258 D CB -0.287 40.435 40.800 -0.130 0.000 0.976 258 D HN 0.064 nan 8.370 nan 0.000 0.447 259 K N 0.438 120.709 120.400 -0.215 0.000 2.127 259 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 259 K C 2.354 178.798 176.600 -0.260 0.000 1.047 259 K CA 0.584 56.741 56.287 -0.218 0.000 0.927 259 K CB -0.574 31.781 32.500 -0.241 0.000 0.716 259 K HN 0.341 nan 8.250 nan 0.000 0.450 260 I N 0.461 120.842 120.570 -0.315 0.000 2.202 260 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 260 I C 2.428 178.355 176.117 -0.317 0.000 1.091 260 I CA 0.993 62.124 61.300 -0.282 0.000 1.368 260 I CB -0.394 37.470 38.000 -0.227 0.000 1.058 260 I HN 0.055 nan 8.210 nan 0.000 0.410 261 A N 0.857 123.289 122.820 -0.646 0.000 1.908 261 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 261 A C 2.422 179.848 177.584 -0.264 0.000 1.181 261 A CA 1.956 53.549 52.037 -0.740 0.000 0.627 261 A CB -0.676 17.725 19.000 -0.998 0.000 0.818 261 A HN 0.365 nan 8.150 nan 0.000 0.445 262 R N -0.467 119.896 120.500 -0.228 0.000 2.070 262 R HA -0.186 4.154 4.340 -0.000 0.000 0.227 262 R C 2.269 178.512 176.300 -0.095 0.000 1.147 262 R CA 1.986 58.008 56.100 -0.131 0.000 0.924 262 R CB -0.359 29.869 30.300 -0.121 0.000 0.827 262 R HN 0.332 nan 8.270 nan 0.000 0.431 263 K N -0.123 120.210 120.400 -0.111 0.000 2.077 263 K HA -0.185 4.135 4.320 -0.000 0.000 0.213 263 K C 2.007 178.577 176.600 -0.051 0.000 1.051 263 K CA 2.450 58.684 56.287 -0.087 0.000 0.929 263 K CB -0.814 31.615 32.500 -0.119 0.000 0.715 263 K HN 0.228 nan 8.250 nan 0.000 0.451 264 T N -0.325 114.207 114.554 -0.036 0.000 2.962 264 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 264 T C 0.059 174.783 174.700 0.040 0.000 1.088 264 T CA 1.120 63.236 62.100 0.027 0.000 1.127 264 T CB -0.078 68.863 68.868 0.121 0.000 0.883 264 T HN 0.322 nan 8.240 nan 0.000 0.493 265 K N 0.152 120.563 120.400 0.019 0.000 3.339 265 K HA -0.130 4.190 4.320 -0.000 0.000 0.299 265 K C -0.391 176.243 176.600 0.056 0.000 1.270 265 K CA 0.487 56.787 56.287 0.021 0.000 0.875 265 K CB -2.384 30.123 32.500 0.013 0.000 1.298 265 K HN 0.482 nan 8.250 nan 0.000 0.485 266 I N 1.102 121.745 120.570 0.122 0.000 2.377 266 I HA 0.090 4.260 4.170 -0.000 0.000 0.293 266 I C 0.995 177.250 176.117 0.230 0.000 0.987 266 I CA -0.680 60.731 61.300 0.186 0.000 1.185 266 I CB 1.794 39.968 38.000 0.290 0.000 1.341 266 I HN -0.004 nan 8.210 nan 0.000 0.455 267 S N 4.524 120.304 115.700 0.134 0.000 2.998 267 S HA -0.121 4.349 4.470 -0.000 0.000 0.348 267 S C 1.449 176.182 174.600 0.222 0.000 1.210 267 S CA -0.107 58.159 58.200 0.110 0.000 1.118 267 S CB -0.011 63.215 63.200 0.042 0.000 0.832 267 S HN 0.622 nan 8.310 nan 0.000 0.516 268 R N 4.360 124.944 120.500 0.139 0.000 2.133 268 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 268 R C 1.556 178.005 176.300 0.247 0.000 1.151 268 R CA 2.534 58.710 56.100 0.126 0.000 0.971 268 R CB -0.716 29.576 30.300 -0.012 0.000 0.866 268 R HN 0.770 nan 8.270 nan 0.000 0.447 269 E N 0.213 120.509 120.200 0.159 0.000 2.273 269 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 269 E C 1.497 178.217 176.600 0.199 0.000 1.002 269 E CA 1.496 57.986 56.400 0.149 0.000 0.828 269 E CB -0.096 29.656 29.700 0.087 0.000 0.747 269 E HN 0.427 nan 8.360 nan 0.000 0.491 270 K N -0.404 120.106 120.400 0.183 0.000 2.459 270 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 270 K C -0.386 176.273 176.600 0.098 0.000 1.030 270 K CA 0.074 56.398 56.287 0.061 0.000 1.026 270 K CB 0.178 32.581 32.500 -0.160 0.000 0.809 270 K HN 0.066 nan 8.250 nan 0.000 0.504 271 F N 1.937 121.951 119.950 0.108 0.000 2.335 271 F HA 0.228 4.755 4.527 -0.000 0.000 0.365 271 F C 0.178 176.036 175.800 0.096 0.000 1.122 271 F CA -0.858 57.201 58.000 0.098 0.000 1.151 271 F CB 0.236 39.269 39.000 0.056 0.000 1.282 271 F HN -0.213 nan 8.300 nan 0.000 0.513 272 L N 3.250 124.599 121.223 0.209 0.000 2.416 272 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 272 L C 0.573 177.510 176.870 0.112 0.000 1.161 272 L CA 0.078 54.995 54.840 0.129 0.000 0.845 272 L CB 0.514 42.597 42.059 0.041 0.000 1.119 272 L HN 0.484 nan 8.230 nan 0.000 0.464 273 T N 1.983 116.589 114.554 0.087 0.000 2.918 273 T HA 0.270 4.620 4.350 -0.000 0.000 0.286 273 T C 0.557 175.291 174.700 0.056 0.000 1.026 273 T CA -0.382 61.757 62.100 0.066 0.000 1.031 273 T CB 1.808 70.708 68.868 0.054 0.000 1.046 273 T HN 0.788 nan 8.240 nan 0.000 0.479 274 N N 0.337 119.071 118.700 0.058 0.000 1.850 274 N HA -0.039 4.701 4.740 -0.000 0.000 0.230 274 N C 1.845 177.439 175.510 0.140 0.000 1.419 274 N CA 0.010 53.126 53.050 0.110 0.000 0.762 274 N CB 0.097 38.645 38.487 0.102 0.000 1.047 274 N HN 0.537 nan 8.380 nan 0.000 0.503 275 M N 1.236 120.870 119.600 0.057 0.000 2.426 275 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 275 M C 0.892 177.198 176.300 0.011 0.000 1.068 275 M CA 1.626 56.942 55.300 0.027 0.000 1.066 275 M CB -1.062 31.505 32.600 -0.054 0.000 1.399 275 M HN 0.151 nan 8.290 nan 0.000 0.449 276 D N 0.646 121.047 120.400 0.002 0.000 2.219 276 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 276 D C 1.298 177.571 176.300 -0.045 0.000 0.970 276 D CA 1.046 55.041 54.000 -0.009 0.000 0.851 276 D CB -0.356 40.457 40.800 0.021 0.000 0.943 276 D HN 0.357 nan 8.370 nan 0.000 0.488 277 K N -0.870 119.470 120.400 -0.100 0.000 2.354 277 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 277 K C 0.575 176.724 176.600 -0.752 0.000 1.038 277 K CA 0.185 56.222 56.287 -0.416 0.000 1.052 277 K CB 0.380 32.554 32.500 -0.544 0.000 0.861 277 K HN 0.356 nan 8.250 nan 0.000 0.535 278 Y N -1.072 119.232 120.300 0.007 0.000 2.459 278 Y HA 0.230 4.780 4.550 -0.000 0.000 0.271 278 Y C 1.112 177.024 175.900 0.020 0.000 1.063 278 Y CA -0.041 58.070 58.100 0.018 0.000 1.216 278 Y CB 0.737 39.204 38.460 0.012 0.000 1.335 278 Y HN 0.113 nan 8.280 nan 0.000 0.550 279 G N 1.816 110.679 108.800 0.105 0.000 2.645 279 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.246 279 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.246 279 G C -0.496 174.387 174.900 -0.027 0.000 1.322 279 G CA -0.190 44.918 45.100 0.013 0.000 0.898 279 G HN 0.301 nan 8.290 nan 0.000 0.573 280 N N 1.234 119.838 118.700 -0.160 0.000 2.402 280 N HA 0.370 5.110 4.740 -0.000 0.000 0.252 280 N C 1.343 176.896 175.510 0.072 0.000 1.118 280 N CA 0.703 53.625 53.050 -0.213 0.000 0.945 280 N CB 0.448 38.555 38.487 -0.634 0.000 1.147 280 N HN 0.975 nan 8.380 nan 0.000 0.495 281 T N 0.261 114.934 114.554 0.199 0.000 3.223 281 T HA 0.141 4.491 4.350 -0.000 0.000 0.259 281 T C 1.012 175.984 174.700 0.453 0.000 1.015 281 T CA 0.100 62.413 62.100 0.354 0.000 0.908 281 T CB -0.227 68.771 68.868 0.216 0.000 1.054 281 T HN 0.441 nan 8.240 nan 0.000 0.567 282 S N 2.018 118.036 115.700 0.531 0.000 4.150 282 S HA -0.406 4.064 4.470 -0.000 0.000 0.541 282 S C 1.905 176.637 174.600 0.219 0.000 1.860 282 S CA 2.045 60.520 58.200 0.459 0.000 4.226 282 S CB -1.715 61.890 63.200 0.675 0.000 0.445 282 S HN 1.507 nan 8.310 nan 0.000 0.470 283 A N 0.980 123.904 122.820 0.173 0.000 2.178 283 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 283 A C 2.242 179.882 177.584 0.093 0.000 1.157 283 A CA 2.125 54.235 52.037 0.121 0.000 0.689 283 A CB -0.987 18.083 19.000 0.117 0.000 0.787 283 A HN 1.603 nan 8.150 nan 0.000 0.465 284 A N -0.224 122.646 122.820 0.082 0.000 2.220 284 A HA 0.225 4.545 4.320 -0.000 0.000 0.211 284 A C 2.223 179.761 177.584 -0.076 0.000 1.176 284 A CA 1.135 53.160 52.037 -0.021 0.000 0.834 284 A CB -0.552 18.459 19.000 0.019 0.000 0.868 284 A HN 0.793 nan 8.150 nan 0.000 0.488 285 S N 1.088 116.802 115.700 0.024 0.000 2.359 285 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 285 S C 1.847 176.399 174.600 -0.081 0.000 1.039 285 S CA 1.648 59.847 58.200 -0.003 0.000 1.042 285 S CB -0.848 62.415 63.200 0.105 0.000 0.915 285 S HN 0.472 nan 8.310 nan 0.000 0.439 286 I N 3.035 123.563 120.570 -0.069 0.000 2.179 286 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 286 I C -0.353 175.598 176.117 -0.277 0.000 1.088 286 I CA 1.279 62.515 61.300 -0.107 0.000 1.357 286 I CB -1.485 36.523 38.000 0.014 0.000 1.051 286 I HN 0.339 nan 8.210 nan 0.000 0.409 287 P HA -0.123 nan 4.420 nan 0.000 0.221 287 P C 1.847 178.955 177.300 -0.321 0.000 1.150 287 P CA 1.555 64.290 63.100 -0.608 0.000 0.800 287 P CB -0.004 31.095 31.700 -1.001 0.000 0.787 288 I N -0.709 119.684 120.570 -0.294 0.000 2.286 288 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 288 I C 2.481 178.452 176.117 -0.244 0.000 1.104 288 I CA 0.819 61.942 61.300 -0.295 0.000 1.397 288 I CB -0.667 37.075 38.000 -0.431 0.000 1.072 288 I HN -0.089 nan 8.210 nan 0.000 0.417 289 L N 0.731 121.836 121.223 -0.196 0.000 2.046 289 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 289 L C 2.198 179.008 176.870 -0.101 0.000 1.077 289 L CA 1.733 56.502 54.840 -0.118 0.000 0.747 289 L CB -0.647 41.369 42.059 -0.071 0.000 0.896 289 L HN 0.175 nan 8.230 nan 0.000 0.432 290 L N -0.216 120.940 121.223 -0.111 0.000 2.005 290 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 290 L C 2.168 178.991 176.870 -0.078 0.000 1.072 290 L CA 2.297 57.088 54.840 -0.083 0.000 0.744 290 L CB -1.175 40.847 42.059 -0.063 0.000 0.895 290 L HN 0.461 nan 8.230 nan 0.000 0.433 291 D N -0.859 119.486 120.400 -0.091 0.000 2.218 291 D HA -0.207 4.433 4.640 -0.000 0.000 0.204 291 D C 2.021 178.285 176.300 -0.060 0.000 0.976 291 D CA 1.248 55.208 54.000 -0.068 0.000 0.853 291 D CB 0.058 40.815 40.800 -0.072 0.000 0.939 291 D HN 0.556 nan 8.370 nan 0.000 0.481 292 E N -0.622 119.535 120.200 -0.072 0.000 2.076 292 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 292 E C 2.080 178.651 176.600 -0.049 0.000 0.979 292 E CA 0.682 57.054 56.400 -0.046 0.000 0.807 292 E CB -0.065 29.614 29.700 -0.034 0.000 0.761 292 E HN 0.330 nan 8.360 nan 0.000 0.454 293 A N 0.831 123.608 122.820 -0.072 0.000 1.933 293 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 293 A C 2.420 179.948 177.584 -0.094 0.000 1.175 293 A CA 1.108 53.084 52.037 -0.102 0.000 0.628 293 A CB -0.587 18.323 19.000 -0.150 0.000 0.814 293 A HN 0.115 nan 8.150 nan 0.000 0.444 294 V N -0.060 119.810 119.914 -0.072 0.000 2.270 294 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 294 V C 2.535 178.607 176.094 -0.038 0.000 1.043 294 V CA 2.319 64.588 62.300 -0.052 0.000 1.014 294 V CB -0.739 31.062 31.823 -0.036 0.000 0.645 294 V HN 0.796 nan 8.190 nan 0.000 0.447 295 E N 1.519 121.699 120.200 -0.032 0.000 2.070 295 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 295 E C 1.778 178.367 176.600 -0.019 0.000 1.004 295 E CA 1.953 58.341 56.400 -0.020 0.000 0.805 295 E CB -0.254 29.437 29.700 -0.016 0.000 0.744 295 E HN 0.822 nan 8.360 nan 0.000 0.451 296 N N -0.647 118.038 118.700 -0.025 0.000 2.521 296 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 296 N C 1.106 176.600 175.510 -0.026 0.000 1.146 296 N CA 1.192 54.229 53.050 -0.021 0.000 0.893 296 N CB 0.450 38.925 38.487 -0.020 0.000 0.975 296 N HN 0.310 nan 8.380 nan 0.000 0.451 297 G N -1.503 107.277 108.800 -0.034 0.000 2.179 297 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 297 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 297 G C 1.076 175.946 174.900 -0.049 0.000 0.977 297 G CA 0.774 45.855 45.100 -0.031 0.000 0.641 297 G HN 0.393 nan 8.290 nan 0.000 0.533 298 T N 0.276 114.775 114.554 -0.090 0.000 2.788 298 T HA 0.144 4.494 4.350 -0.000 0.000 0.268 298 T C 1.214 175.780 174.700 -0.223 0.000 1.044 298 T CA 1.324 63.326 62.100 -0.164 0.000 1.139 298 T CB 0.018 68.730 68.868 -0.261 0.000 0.867 298 T HN 0.415 nan 8.240 nan 0.000 0.454 299 L N 0.614 121.722 121.223 -0.191 0.000 2.334 299 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 299 L C -0.848 175.988 176.870 -0.057 0.000 1.013 299 L CA -0.947 53.810 54.840 -0.138 0.000 0.816 299 L CB 2.069 44.036 42.059 -0.154 0.000 1.278 299 L HN 0.064 nan 8.230 nan 0.000 0.431 300 I N 2.825 123.383 120.570 -0.019 0.000 2.534 300 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 300 I C -0.470 175.654 176.117 0.011 0.000 1.094 300 I CA -0.473 60.825 61.300 -0.003 0.000 1.055 300 I CB 1.984 39.988 38.000 0.007 0.000 1.225 300 I HN 0.371 nan 8.210 nan 0.000 0.435 301 L N 5.797 127.027 121.223 0.012 0.000 2.490 301 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 301 L C 1.444 178.336 176.870 0.037 0.000 1.201 301 L CA 0.819 55.675 54.840 0.026 0.000 0.869 301 L CB 0.180 42.251 42.059 0.021 0.000 1.123 301 L HN 1.059 nan 8.230 nan 0.000 0.484 302 G N 1.267 110.102 108.800 0.058 0.000 2.268 302 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.240 302 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.240 302 G C 1.091 176.013 174.900 0.036 0.000 1.010 302 G CA 0.568 45.704 45.100 0.060 0.000 0.618 302 G HN 0.742 nan 8.290 nan 0.000 0.516 303 S N -0.078 115.639 115.700 0.029 0.000 2.465 303 S HA 0.065 4.535 4.470 -0.000 0.000 0.241 303 S C 1.178 175.785 174.600 0.012 0.000 1.000 303 S CA 1.910 60.124 58.200 0.022 0.000 0.964 303 S CB -0.043 63.174 63.200 0.029 0.000 0.763 303 S HN 1.591 nan 8.310 nan 0.000 0.512 304 Q N 0.851 120.654 119.800 0.004 0.000 2.459 304 Q HA -0.152 4.188 4.340 -0.000 0.000 0.314 304 Q C -0.722 175.267 176.000 -0.017 0.000 1.432 304 Q CA 0.689 56.476 55.803 -0.028 0.000 0.823 304 Q CB -2.144 26.568 28.738 -0.044 0.000 1.124 304 Q HN 0.869 nan 8.270 nan 0.000 0.392 305 Q N 0.539 120.341 119.800 0.004 0.000 2.205 305 Q HA 0.473 4.813 4.340 -0.000 0.000 0.249 305 Q C -0.150 175.853 176.000 0.005 0.000 0.948 305 Q CA -0.910 54.908 55.803 0.023 0.000 0.895 305 Q CB 1.178 29.967 28.738 0.085 0.000 1.249 305 Q HN 0.183 nan 8.270 nan 0.000 0.458 306 R N 1.343 121.842 120.500 -0.001 0.000 2.419 306 R HA 0.258 4.598 4.340 -0.000 0.000 0.305 306 R C -0.964 175.337 176.300 0.002 0.000 1.242 306 R CA -0.134 55.955 56.100 -0.019 0.000 1.105 306 R CB -0.075 30.202 30.300 -0.038 0.000 1.116 306 R HN 0.287 nan 8.270 nan 0.000 0.523 307 V N 3.027 122.946 119.914 0.009 0.000 2.581 307 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 307 V C -0.133 175.968 176.094 0.012 0.000 1.041 307 V CA -0.917 61.401 62.300 0.031 0.000 0.907 307 V CB 2.100 33.949 31.823 0.043 0.000 0.994 307 V HN 0.365 nan 8.190 nan 0.000 0.442 308 V N 6.488 126.411 119.914 0.015 0.000 2.540 308 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 308 V C -0.925 175.207 176.094 0.063 0.000 1.035 308 V CA -0.454 61.864 62.300 0.030 0.000 0.873 308 V CB 1.749 33.577 31.823 0.009 0.000 0.992 308 V HN 0.752 nan 8.190 nan 0.000 0.428 309 L N 6.778 128.068 121.223 0.111 0.000 2.298 309 L HA 0.683 5.023 4.340 -0.000 0.000 0.284 309 L C -0.048 176.940 176.870 0.196 0.000 1.013 309 L CA -0.324 54.613 54.840 0.162 0.000 0.824 309 L CB 1.885 44.073 42.059 0.214 0.000 1.221 309 L HN 0.850 nan 8.230 nan 0.000 0.418 310 T N -0.241 114.445 114.554 0.220 0.000 2.848 310 T HA 0.786 5.135 4.350 -0.000 0.000 0.285 310 T C -0.176 174.726 174.700 0.336 0.000 0.995 310 T CA -0.622 61.650 62.100 0.286 0.000 0.970 310 T CB 2.028 71.073 68.868 0.294 0.000 0.976 310 T HN 0.635 nan 8.240 nan 0.000 0.441 311 G N 2.094 111.099 108.800 0.341 0.000 2.537 311 G HA2 0.859 4.819 3.960 -0.000 0.000 0.308 311 G HA3 0.859 4.819 3.960 -0.000 0.000 0.308 311 G C -1.324 173.793 174.900 0.362 0.000 1.237 311 G CA -1.246 43.978 45.100 0.206 0.000 0.968 311 G HN 1.114 nan 8.290 nan 0.000 0.481 312 F N -1.666 118.415 119.950 0.217 0.000 2.708 312 F HA 0.833 5.360 4.527 -0.000 0.000 0.309 312 F C 0.132 176.080 175.800 0.247 0.000 1.120 312 F CA -0.494 57.707 58.000 0.336 0.000 0.978 312 F CB 1.252 40.441 39.000 0.314 0.000 1.283 312 F HN 1.391 nan 8.300 nan 0.000 0.439 313 G N 0.356 109.436 108.800 0.467 0.000 2.441 313 G HA2 0.470 4.430 3.960 -0.000 0.000 0.222 313 G HA3 0.470 4.430 3.960 -0.000 0.000 0.222 313 G C -0.191 174.805 174.900 0.160 0.000 1.254 313 G CA -0.099 45.163 45.100 0.271 0.000 0.959 313 G HN 1.541 nan 8.290 nan 0.000 0.474 314 G N -0.118 108.751 108.800 0.116 0.000 2.134 314 G HA2 0.468 4.428 3.960 -0.000 0.000 0.246 314 G HA3 0.468 4.428 3.960 -0.000 0.000 0.246 314 G C 1.143 176.105 174.900 0.103 0.000 1.024 314 G CA 2.045 47.208 45.100 0.106 0.000 0.895 314 G HN 2.278 nan 8.290 nan 0.000 0.420 315 G N 1.704 110.580 108.800 0.127 0.000 3.957 315 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.131 315 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.131 315 G C -0.068 174.949 174.900 0.195 0.000 2.236 315 G CA -0.364 44.828 45.100 0.153 0.000 1.096 315 G HN 0.735 nan 8.290 nan 0.000 0.322 316 L N 2.984 124.294 121.223 0.145 0.000 2.397 316 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 316 L C 0.991 178.064 176.870 0.338 0.000 1.148 316 L CA 0.558 55.462 54.840 0.106 0.000 0.825 316 L CB 1.140 43.077 42.059 -0.203 0.000 1.117 316 L HN 0.718 nan 8.230 nan 0.000 0.456 317 T N -0.980 113.811 114.554 0.395 0.000 2.906 317 T HA 0.833 5.183 4.350 -0.000 0.000 0.295 317 T C -1.098 174.037 174.700 0.724 0.000 1.061 317 T CA -0.791 61.556 62.100 0.411 0.000 1.000 317 T CB 1.824 70.692 68.868 0.000 0.000 1.103 317 T HN 0.729 nan 8.240 nan 0.000 0.486 318 W N -0.438 121.059 121.300 0.329 0.000 3.319 318 W HA 0.662 5.322 4.660 -0.000 0.000 0.300 318 W C -1.107 175.637 176.519 0.373 0.000 1.244 318 W CA -0.657 56.910 57.345 0.370 0.000 1.193 318 W CB 0.441 30.159 29.460 0.430 0.000 1.359 318 W HN 1.234 nan 8.180 nan 0.000 0.568 319 G N 1.055 110.107 108.800 0.420 0.000 2.411 319 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 319 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 319 G C -1.829 173.231 174.900 0.266 0.000 1.542 319 G CA -0.747 44.493 45.100 0.233 0.000 0.814 319 G HN 0.739 nan 8.290 nan 0.000 0.557 320 S N -0.724 115.088 115.700 0.187 0.000 2.599 320 S HA 0.823 5.293 4.470 -0.000 0.000 0.294 320 S C -0.686 173.995 174.600 0.134 0.000 1.094 320 S CA -0.704 57.602 58.200 0.176 0.000 0.931 320 S CB 1.683 64.979 63.200 0.160 0.000 1.093 320 S HN 0.589 nan 8.310 nan 0.000 0.488 321 L N 2.444 123.750 121.223 0.139 0.000 2.404 321 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 321 L C -1.358 175.573 176.870 0.101 0.000 0.980 321 L CA -0.760 54.163 54.840 0.139 0.000 0.836 321 L CB 1.573 43.750 42.059 0.196 0.000 1.238 321 L HN 0.427 nan 8.230 nan 0.000 0.408 322 L N 6.519 127.788 121.223 0.077 0.000 2.261 322 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 322 L C -0.779 176.093 176.870 0.003 0.000 1.059 322 L CA -0.180 54.679 54.840 0.033 0.000 0.816 322 L CB 0.829 42.902 42.059 0.023 0.000 1.191 322 L HN 0.455 nan 8.230 nan 0.000 0.431 323 L N 2.311 123.501 121.223 -0.055 0.000 2.409 323 L HA 0.745 5.085 4.340 -0.000 0.000 0.255 323 L C -0.270 176.521 176.870 -0.132 0.000 1.027 323 L CA -0.725 54.014 54.840 -0.167 0.000 0.834 323 L CB 1.453 43.254 42.059 -0.431 0.000 1.426 323 L HN 0.400 nan 8.230 nan 0.000 0.411 324 T N 1.430 115.897 114.554 -0.145 0.000 2.756 324 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 324 T C 0.004 174.685 174.700 -0.033 0.000 0.985 324 T CA -0.237 61.803 62.100 -0.098 0.000 0.955 324 T CB 0.063 68.838 68.868 -0.154 0.000 0.930 324 T HN 0.557 nan 8.240 nan 0.000 0.451 325 L N 0.000 121.219 121.223 -0.007 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.860 54.840 0.034 0.000 0.813 325 L CB 0.000 42.068 42.059 0.015 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502