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 2flf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPKXXXXTE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 1.429 121.953 120.500 0.040 0.000 4.828 2 R HA 0.350 4.690 4.340 -0.000 0.000 0.167 2 R C -0.195 176.144 176.300 0.064 0.000 2.071 2 R CA 0.909 57.034 56.100 0.041 0.000 1.630 2 R CB -1.281 29.009 30.300 -0.017 0.000 1.359 2 R HN 0.590 nan 8.270 nan 0.000 0.834 3 A N -0.326 122.556 122.820 0.104 0.000 1.703 3 A HA 0.152 4.472 4.320 -0.000 0.000 0.211 3 A C 1.702 179.369 177.584 0.139 0.000 1.773 3 A CA -0.268 51.838 52.037 0.116 0.000 1.186 3 A CB 0.331 19.373 19.000 0.070 0.000 1.117 3 A HN 0.330 nan 8.150 nan 0.000 0.501 4 R N -0.120 120.445 120.500 0.109 0.000 2.173 4 R HA 0.310 4.650 4.340 -0.000 0.000 0.208 4 R C 1.768 178.143 176.300 0.126 0.000 1.035 4 R CA 0.523 56.679 56.100 0.094 0.000 1.004 4 R CB -0.039 30.301 30.300 0.067 0.000 0.917 4 R HN 0.414 nan 8.270 nan 0.000 0.462 5 L N -0.107 121.220 121.223 0.173 0.000 2.131 5 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 5 L C 2.275 179.371 176.870 0.377 0.000 1.087 5 L CA 1.192 56.189 54.840 0.260 0.000 0.767 5 L CB -0.286 41.923 42.059 0.250 0.000 0.917 5 L HN 0.180 nan 8.230 nan 0.000 0.441 6 Y N 0.863 121.261 120.300 0.164 0.000 2.114 6 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 6 Y C 2.474 178.478 175.900 0.174 0.000 1.143 6 Y CA 1.435 59.624 58.100 0.148 0.000 1.135 6 Y CB -0.671 37.821 38.460 0.053 0.000 0.980 6 Y HN 0.131 nan 8.280 nan 0.000 0.499 7 A N 1.047 123.836 122.820 -0.051 0.000 1.927 7 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 7 A C 2.473 179.971 177.584 -0.144 0.000 1.185 7 A CA 2.760 54.685 52.037 -0.186 0.000 0.639 7 A CB -1.686 17.294 19.000 -0.032 0.000 0.820 7 A HN 0.724 nan 8.150 nan 0.000 0.451 8 A N -1.723 121.081 122.820 -0.026 0.000 1.930 8 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 8 A C 1.977 179.511 177.584 -0.084 0.000 1.175 8 A CA 1.491 53.488 52.037 -0.066 0.000 0.627 8 A CB -0.661 18.320 19.000 -0.033 0.000 0.815 8 A HN 0.471 nan 8.150 nan 0.000 0.443 9 F N -0.291 119.648 119.950 -0.018 0.000 2.146 9 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 9 F C 2.495 178.326 175.800 0.053 0.000 1.096 9 F CA 1.758 59.842 58.000 0.140 0.000 1.275 9 F CB -0.231 38.891 39.000 0.203 0.000 1.008 9 F HN 0.172 nan 8.300 nan 0.000 0.480 10 R N 0.427 120.926 120.500 -0.002 0.000 2.070 10 R HA -0.215 4.125 4.340 -0.000 0.000 0.233 10 R C 2.211 178.443 176.300 -0.114 0.000 1.137 10 R CA 1.913 57.938 56.100 -0.124 0.000 0.945 10 R CB -0.582 29.458 30.300 -0.432 0.000 0.845 10 R HN 0.336 nan 8.270 nan 0.000 0.430 11 Q N -0.066 119.627 119.800 -0.180 0.000 2.014 11 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 11 Q C 2.149 177.956 176.000 -0.321 0.000 0.993 11 Q CA 2.239 57.907 55.803 -0.225 0.000 0.850 11 Q CB -0.085 28.503 28.738 -0.250 0.000 0.916 11 Q HN 0.245 nan 8.270 nan 0.000 0.417 12 V N 0.263 119.918 119.914 -0.432 0.000 2.546 12 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 12 V C 2.054 177.878 176.094 -0.450 0.000 1.076 12 V CA 1.898 63.830 62.300 -0.615 0.000 1.087 12 V CB -1.082 30.302 31.823 -0.733 0.000 0.674 12 V HN 0.593 nan 8.190 nan 0.000 0.470 13 G N -0.597 108.066 108.800 -0.229 0.000 2.424 13 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 13 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 13 G C 1.407 176.340 174.900 0.055 0.000 1.202 13 G CA 0.732 45.854 45.100 0.037 0.000 0.793 13 G HN 0.543 nan 8.290 nan 0.000 0.534 14 E N 0.663 120.874 120.200 0.017 0.000 2.038 14 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 14 E C 2.205 178.863 176.600 0.096 0.000 1.000 14 E CA 1.272 57.712 56.400 0.066 0.000 0.803 14 E CB -0.111 29.596 29.700 0.013 0.000 0.750 14 E HN 0.273 nan 8.360 nan 0.000 0.448 15 D N 0.661 121.056 120.400 -0.008 0.000 2.097 15 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 15 D C 1.986 178.380 176.300 0.156 0.000 0.989 15 D CA 0.675 54.697 54.000 0.036 0.000 0.827 15 D CB -0.316 40.410 40.800 -0.122 0.000 0.966 15 D HN 0.019 nan 8.370 nan 0.000 0.456 16 L N 0.131 121.458 121.223 0.172 0.000 2.043 16 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 16 L C 2.127 179.100 176.870 0.171 0.000 1.075 16 L CA 1.297 56.244 54.840 0.178 0.000 0.752 16 L CB -0.766 41.350 42.059 0.095 0.000 0.891 16 L HN 0.004 nan 8.230 nan 0.000 0.432 17 F N -0.480 119.495 119.950 0.042 0.000 2.163 17 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 17 F C 2.243 178.061 175.800 0.031 0.000 1.094 17 F CA 1.144 59.167 58.000 0.038 0.000 1.290 17 F CB -0.462 38.562 39.000 0.039 0.000 1.017 17 F HN 0.056 nan 8.300 nan 0.000 0.483 18 A N -0.289 122.526 122.820 -0.007 0.000 1.897 18 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 18 A C 2.029 179.550 177.584 -0.104 0.000 1.181 18 A CA 1.428 53.398 52.037 -0.112 0.000 0.620 18 A CB -0.952 18.058 19.000 0.017 0.000 0.821 18 A HN 0.438 nan 8.150 nan 0.000 0.443 19 Q N -0.594 119.194 119.800 -0.021 0.000 2.508 19 Q HA 0.101 4.441 4.340 -0.000 0.000 0.214 19 Q C 1.112 177.081 176.000 -0.052 0.000 0.979 19 Q CA 1.019 56.813 55.803 -0.015 0.000 0.911 19 Q CB -0.725 28.032 28.738 0.031 0.000 0.969 19 Q HN 1.032 nan 8.270 nan 0.000 0.504 20 G N -0.450 108.290 108.800 -0.101 0.000 2.160 20 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 20 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 20 G C 0.423 175.299 174.900 -0.040 0.000 1.008 20 G CA 0.559 45.595 45.100 -0.107 0.000 0.724 20 G HN 0.429 nan 8.290 nan 0.000 0.514 21 L N -0.220 120.997 121.223 -0.010 0.000 2.554 21 L HA 0.416 4.756 4.340 -0.000 0.000 0.226 21 L C 1.644 178.551 176.870 0.062 0.000 1.137 21 L CA 0.888 55.735 54.840 0.012 0.000 0.863 21 L CB -0.256 41.796 42.059 -0.012 0.000 0.985 21 L HN 0.668 nan 8.230 nan 0.000 0.451 22 I N -6.693 113.922 120.570 0.075 0.000 3.352 22 I HA 0.510 4.680 4.170 -0.000 0.000 0.316 22 I C -0.564 175.615 176.117 0.102 0.000 1.214 22 I CA -0.827 60.525 61.300 0.087 0.000 0.934 22 I CB 1.883 39.968 38.000 0.141 0.000 1.310 22 I HN -0.344 nan 8.210 nan 0.000 0.475 23 S N 0.522 116.267 115.700 0.075 0.000 2.719 23 S HA 0.611 5.081 4.470 -0.000 0.000 0.285 23 S C 1.171 175.912 174.600 0.234 0.000 1.137 23 S CA -0.086 58.189 58.200 0.126 0.000 1.012 23 S CB 1.467 64.681 63.200 0.024 0.000 1.134 23 S HN 0.872 nan 8.310 nan 0.000 0.544 24 A N 0.917 123.871 122.820 0.223 0.000 1.917 24 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 24 A C 1.949 179.526 177.584 -0.011 0.000 1.182 24 A CA 2.454 54.529 52.037 0.064 0.000 0.633 24 A CB -1.279 17.738 19.000 0.029 0.000 0.819 24 A HN 0.896 nan 8.150 nan 0.000 0.448 25 T N -4.325 110.241 114.554 0.019 0.000 2.975 25 T HA 0.617 4.967 4.350 -0.000 0.000 0.261 25 T C 0.845 175.553 174.700 0.013 0.000 0.984 25 T CA 0.512 62.617 62.100 0.009 0.000 0.911 25 T CB -0.350 68.517 68.868 -0.000 0.000 1.127 25 T HN 0.694 nan 8.240 nan 0.000 0.514 26 A N 1.217 124.030 122.820 -0.013 0.000 2.455 26 A HA 0.602 4.922 4.320 -0.000 0.000 0.244 26 A C 1.323 178.898 177.584 -0.016 0.000 1.099 26 A CA 0.411 52.394 52.037 -0.091 0.000 0.786 26 A CB -1.124 17.701 19.000 -0.292 0.000 1.051 26 A HN 1.696 nan 8.150 nan 0.000 0.508 27 G N -0.230 108.542 108.800 -0.048 0.000 2.877 27 G HA2 0.193 4.153 3.960 -0.000 0.000 0.279 27 G HA3 0.193 4.153 3.960 -0.000 0.000 0.279 27 G C -0.652 174.329 174.900 0.135 0.000 1.431 27 G CA 0.201 45.324 45.100 0.038 0.000 0.883 27 G HN 2.481 nan 8.290 nan 0.000 0.547 28 N N -1.904 116.957 118.700 0.268 0.000 3.265 28 N HA 0.736 5.476 4.740 -0.000 0.000 0.235 28 N C -0.883 174.915 175.510 0.480 0.000 1.343 28 N CA -0.645 52.530 53.050 0.210 0.000 0.904 28 N CB 1.025 39.662 38.487 0.249 0.000 1.492 28 N HN 1.331 nan 8.380 nan 0.000 0.504 29 F N -1.733 118.353 119.950 0.228 0.000 2.596 29 F HA 0.869 5.395 4.527 -0.000 0.000 0.311 29 F C -0.666 175.236 175.800 0.169 0.000 1.116 29 F CA -0.938 57.171 58.000 0.182 0.000 0.957 29 F CB 1.825 40.862 39.000 0.061 0.000 1.250 29 F HN 0.650 nan 8.300 nan 0.000 0.444 30 S N 1.052 116.916 115.700 0.272 0.000 2.667 30 S HA 0.956 5.426 4.470 -0.000 0.000 0.292 30 S C -0.883 173.948 174.600 0.385 0.000 1.126 30 S CA -0.646 57.743 58.200 0.315 0.000 0.881 30 S CB 1.989 65.265 63.200 0.127 0.000 1.132 30 S HN 1.366 nan 8.310 nan 0.000 0.492 31 V N -1.659 118.524 119.914 0.447 0.000 2.962 31 V HA 0.736 4.856 4.120 -0.000 0.000 0.313 31 V C -0.364 175.957 176.094 0.380 0.000 1.099 31 V CA -1.289 61.249 62.300 0.397 0.000 0.971 31 V CB 1.546 33.577 31.823 0.348 0.000 1.028 31 V HN 1.070 nan 8.190 nan 0.000 0.430 32 R N 1.486 122.254 120.500 0.448 0.000 2.490 32 R HA 0.692 5.032 4.340 -0.000 0.000 0.280 32 R C 0.174 176.591 176.300 0.195 0.000 1.077 32 R CA 0.748 57.078 56.100 0.382 0.000 1.065 32 R CB 1.037 31.617 30.300 0.468 0.000 1.003 32 R HN 1.218 nan 8.270 nan 0.000 0.470 33 T N -0.655 113.969 114.554 0.117 0.000 2.804 33 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 33 T C 0.563 175.296 174.700 0.056 0.000 1.099 33 T CA -1.033 61.112 62.100 0.074 0.000 1.011 33 T CB 1.357 70.242 68.868 0.030 0.000 1.291 33 T HN 0.538 nan 8.240 nan 0.000 0.523 34 K N 0.147 120.568 120.400 0.035 0.000 2.026 34 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 34 K C 2.295 178.903 176.600 0.013 0.000 1.048 34 K CA 1.613 57.916 56.287 0.027 0.000 0.929 34 K CB -0.748 31.762 32.500 0.015 0.000 0.713 34 K HN 0.741 nan 8.250 nan 0.000 0.439 35 G N -0.432 108.360 108.800 -0.014 0.000 2.650 35 G HA2 0.125 4.085 3.960 -0.000 0.000 0.214 35 G HA3 0.125 4.085 3.960 -0.000 0.000 0.214 35 G C 0.804 175.676 174.900 -0.046 0.000 1.136 35 G CA 0.806 45.883 45.100 -0.037 0.000 0.789 35 G HN 0.507 nan 8.290 nan 0.000 0.536 36 G N -0.447 108.336 108.800 -0.029 0.000 2.725 36 G HA2 0.281 4.241 3.960 -0.000 0.000 0.100 36 G HA3 0.281 4.241 3.960 -0.000 0.000 0.100 36 G C -0.251 174.646 174.900 -0.004 0.000 2.315 36 G CA -0.061 45.045 45.100 0.011 0.000 1.153 36 G HN 1.033 nan 8.290 nan 0.000 0.325 37 F N -0.508 119.245 119.950 -0.328 0.000 2.654 37 F HA 0.804 5.331 4.527 -0.000 0.000 0.314 37 F C -1.306 174.366 175.800 -0.213 0.000 1.116 37 F CA -1.330 56.413 58.000 -0.428 0.000 1.017 37 F CB 1.326 39.677 39.000 -1.081 0.000 1.285 37 F HN 0.494 nan 8.300 nan 0.000 0.448 38 L N 4.601 125.848 121.223 0.040 0.000 2.312 38 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 38 L C -1.077 175.864 176.870 0.119 0.000 1.070 38 L CA -0.540 54.292 54.840 -0.013 0.000 0.805 38 L CB 1.258 43.312 42.059 -0.009 0.000 1.174 38 L HN 0.853 nan 8.230 nan 0.000 0.434 39 I N 1.797 122.356 120.570 -0.018 0.000 3.095 39 I HA 0.432 4.602 4.170 -0.000 0.000 0.310 39 I C -0.236 175.823 176.117 -0.097 0.000 1.196 39 I CA -0.498 60.822 61.300 0.034 0.000 0.985 39 I CB 2.548 40.565 38.000 0.028 0.000 1.250 39 I HN 0.805 nan 8.210 nan 0.000 0.446 40 T N 1.290 115.770 114.554 -0.124 0.000 2.898 40 T HA 0.256 4.606 4.350 -0.000 0.000 0.301 40 T C -0.048 174.572 174.700 -0.133 0.000 1.049 40 T CA -0.399 61.568 62.100 -0.222 0.000 1.095 40 T CB 0.676 69.253 68.868 -0.486 0.000 0.976 40 T HN 0.495 nan 8.240 nan 0.000 0.539 41 K N 1.462 121.795 120.400 -0.111 0.000 2.237 41 K HA 0.290 4.610 4.320 -0.000 0.000 0.270 41 K C 0.493 177.069 176.600 -0.040 0.000 1.015 41 K CA -0.400 55.848 56.287 -0.066 0.000 0.949 41 K CB 0.880 33.345 32.500 -0.059 0.000 0.976 41 K HN 0.714 nan 8.250 nan 0.000 0.472 42 S N 0.874 116.568 115.700 -0.011 0.000 2.580 42 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 42 S C -0.245 174.356 174.600 0.001 0.000 1.329 42 S CA 0.409 58.615 58.200 0.011 0.000 1.036 42 S CB 0.502 63.723 63.200 0.035 0.000 0.919 42 S HN 0.820 nan 8.310 nan 0.000 0.515 43 G N 1.236 110.040 108.800 0.006 0.000 2.547 43 G HA2 0.041 4.001 3.960 -0.000 0.000 0.226 43 G HA3 0.041 4.001 3.960 -0.000 0.000 0.226 43 G C -0.484 174.410 174.900 -0.011 0.000 0.871 43 G CA 0.058 45.158 45.100 -0.000 0.000 1.142 43 G HN 1.700 nan 8.290 nan 0.000 0.362 44 V N 2.974 122.880 119.914 -0.014 0.000 2.885 44 V HA 0.370 4.490 4.120 -0.000 0.000 0.254 44 V C -0.742 175.335 176.094 -0.028 0.000 1.772 44 V CA -0.882 61.405 62.300 -0.021 0.000 0.915 44 V CB 1.669 33.479 31.823 -0.022 0.000 1.342 44 V HN 0.945 nan 8.190 nan 0.000 0.459 45 Q N 4.271 124.043 119.800 -0.047 0.000 2.257 45 Q HA 0.111 4.451 4.340 -0.000 0.000 0.273 45 Q C 0.775 176.738 176.000 -0.061 0.000 1.153 45 Q CA 0.260 56.008 55.803 -0.093 0.000 0.922 45 Q CB 0.758 29.419 28.738 -0.129 0.000 1.242 45 Q HN 0.647 nan 8.270 nan 0.000 0.409 46 K N 2.010 122.393 120.400 -0.029 0.000 2.211 46 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 46 K C 1.648 178.285 176.600 0.062 0.000 1.047 46 K CA 1.473 57.819 56.287 0.098 0.000 0.935 46 K CB 0.023 32.654 32.500 0.218 0.000 0.728 46 K HN 0.627 nan 8.250 nan 0.000 0.452 47 A N 0.147 122.890 122.820 -0.127 0.000 2.169 47 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 47 A C 0.869 178.407 177.584 -0.076 0.000 1.153 47 A CA 0.587 52.546 52.037 -0.131 0.000 0.756 47 A CB 0.085 18.832 19.000 -0.422 0.000 0.813 47 A HN 0.113 nan 8.150 nan 0.000 0.471 48 R N -0.265 120.194 120.500 -0.068 0.000 2.989 48 R HA 0.290 4.630 4.340 -0.000 0.000 0.340 48 R C -1.240 175.076 176.300 0.027 0.000 1.205 48 R CA -0.591 55.496 56.100 -0.022 0.000 1.235 48 R CB 0.283 30.556 30.300 -0.044 0.000 1.394 48 R HN 0.227 nan 8.270 nan 0.000 0.598 49 L N 1.675 122.936 121.223 0.064 0.000 2.456 49 L HA 0.168 4.507 4.340 -0.000 0.000 0.272 49 L C 0.576 177.576 176.870 0.217 0.000 1.189 49 L CA 0.889 55.801 54.840 0.121 0.000 0.846 49 L CB 1.056 43.214 42.059 0.165 0.000 1.111 49 L HN 0.361 nan 8.230 nan 0.000 0.475 50 T N 1.047 115.733 114.554 0.219 0.000 2.887 50 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 50 T C -2.227 172.548 174.700 0.126 0.000 1.087 50 T CA -1.624 60.623 62.100 0.244 0.000 1.009 50 T CB 1.475 70.377 68.868 0.057 0.000 1.203 50 T HN 0.305 nan 8.240 nan 0.000 0.518 51 P HA -0.067 nan 4.420 nan 0.000 0.216 51 P C 0.984 178.202 177.300 -0.137 0.000 1.150 51 P CA 1.103 64.074 63.100 -0.216 0.000 0.837 51 P CB 0.020 31.488 31.700 -0.386 0.000 0.786 52 E N -0.734 119.400 120.200 -0.110 0.000 2.268 52 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 52 E C 1.173 177.726 176.600 -0.078 0.000 0.995 52 E CA 0.854 57.200 56.400 -0.089 0.000 0.836 52 E CB -0.899 28.758 29.700 -0.071 0.000 0.763 52 E HN 0.314 nan 8.360 nan 0.000 0.491 53 D N 0.011 120.376 120.400 -0.060 0.000 2.352 53 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 53 D C 0.183 176.417 176.300 -0.110 0.000 1.055 53 D CA 0.476 54.440 54.000 -0.060 0.000 0.891 53 D CB 0.134 40.922 40.800 -0.019 0.000 0.897 53 D HN 0.180 nan 8.370 nan 0.000 0.529 54 L N -0.326 120.805 121.223 -0.154 0.000 2.277 54 L HA 0.639 4.979 4.340 -0.000 0.000 0.254 54 L C -1.048 175.709 176.870 -0.189 0.000 1.044 54 L CA -1.343 53.362 54.840 -0.225 0.000 0.842 54 L CB 1.774 43.586 42.059 -0.412 0.000 1.422 54 L HN -0.242 nan 8.230 nan 0.000 0.422 55 L N -2.686 118.419 121.223 -0.196 0.000 2.845 55 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 55 L C -1.060 175.693 176.870 -0.194 0.000 0.968 55 L CA -0.729 54.008 54.840 -0.170 0.000 0.944 55 L CB 1.088 43.065 42.059 -0.137 0.000 1.494 55 L HN 0.471 nan 8.230 nan 0.000 0.419 56 E N 0.805 120.890 120.200 -0.191 0.000 2.390 56 E HA 0.605 4.955 4.350 -0.000 0.000 0.261 56 E C -1.024 175.388 176.600 -0.314 0.000 1.076 56 E CA -0.562 55.691 56.400 -0.245 0.000 0.905 56 E CB 2.071 31.660 29.700 -0.186 0.000 0.984 56 E HN 0.503 nan 8.360 nan 0.000 0.427 57 V N 4.806 124.412 119.914 -0.513 0.000 2.443 57 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 57 V C -2.160 173.593 176.094 -0.569 0.000 1.002 57 V CA -1.593 60.359 62.300 -0.579 0.000 0.840 57 V CB 1.208 32.512 31.823 -0.864 0.000 1.042 57 V HN 0.597 nan 8.190 nan 0.000 0.446 58 P HA 0.022 nan 4.420 nan 0.000 0.267 58 P C 0.531 177.778 177.300 -0.089 0.000 1.195 58 P CA 0.013 63.016 63.100 -0.162 0.000 0.773 58 P CB 1.153 32.797 31.700 -0.093 0.000 0.837 59 L N 0.892 122.126 121.223 0.019 0.000 2.465 59 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 59 L C 2.217 179.134 176.870 0.079 0.000 1.145 59 L CA 1.317 56.232 54.840 0.126 0.000 0.834 59 L CB -1.543 40.608 42.059 0.153 0.000 0.944 59 L HN 0.371 nan 8.230 nan 0.000 0.451 60 E N 0.786 121.006 120.200 0.033 0.000 1.937 60 E HA -0.057 4.293 4.350 -0.000 0.000 0.210 60 E C 1.835 178.451 176.600 0.027 0.000 0.961 60 E CA 1.251 57.664 56.400 0.023 0.000 0.883 60 E CB -0.492 29.209 29.700 0.001 0.000 0.819 60 E HN 0.403 nan 8.360 nan 0.000 0.560 61 G N -0.547 108.260 108.800 0.011 0.000 2.509 61 G HA2 0.059 4.019 3.960 -0.000 0.000 0.175 61 G HA3 0.059 4.019 3.960 -0.000 0.000 0.175 61 G C -2.118 172.783 174.900 0.001 0.000 1.539 61 G CA -0.415 44.693 45.100 0.015 0.000 0.665 61 G HN 0.083 nan 8.290 nan 0.000 1.105 62 P HA 0.351 nan 4.420 nan 0.000 0.264 62 P C -0.269 177.004 177.300 -0.045 0.000 1.537 62 P CA 0.160 63.244 63.100 -0.027 0.000 1.189 62 P CB 0.141 31.821 31.700 -0.034 0.000 1.687 63 I N 6.015 126.567 120.570 -0.029 0.000 2.278 63 I HA 0.146 4.316 4.170 -0.000 0.000 0.296 63 I C -1.267 174.826 176.117 -0.039 0.000 1.121 63 I CA -1.985 59.291 61.300 -0.040 0.000 1.267 63 I CB 0.221 38.225 38.000 0.006 0.000 1.447 63 I HN 0.168 nan 8.210 nan 0.000 0.509 64 P HA -0.019 nan 4.420 nan 0.000 0.267 64 P C -0.515 176.762 177.300 -0.038 0.000 1.201 64 P CA -0.112 62.956 63.100 -0.053 0.000 0.775 64 P CB 0.550 32.206 31.700 -0.074 0.000 0.854 65 E N 0.196 120.380 120.200 -0.027 0.000 2.301 65 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 65 E C 0.690 177.276 176.600 -0.022 0.000 1.030 65 E CA -0.526 55.864 56.400 -0.015 0.000 0.852 65 E CB 0.532 30.227 29.700 -0.008 0.000 1.060 65 E HN 0.715 nan 8.360 nan 0.000 0.401 66 G N 1.712 110.504 108.800 -0.013 0.000 2.428 66 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.199 66 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.199 66 G C 0.398 175.287 174.900 -0.018 0.000 1.005 66 G CA -0.259 44.829 45.100 -0.020 0.000 0.671 66 G HN 0.957 nan 8.290 nan 0.000 0.485 67 A N 0.757 123.566 122.820 -0.018 0.000 2.466 67 A HA 0.663 4.982 4.320 -0.000 0.000 0.238 67 A C 1.136 178.746 177.584 0.044 0.000 1.074 67 A CA 1.290 53.322 52.037 -0.007 0.000 0.774 67 A CB 0.302 19.290 19.000 -0.020 0.000 1.015 67 A HN 1.781 nan 8.150 nan 0.000 0.498 68 S N 0.073 115.819 115.700 0.077 0.000 2.559 68 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 68 S C 1.230 175.929 174.600 0.166 0.000 1.336 68 S CA -0.013 58.266 58.200 0.132 0.000 1.037 68 S CB 0.221 63.541 63.200 0.201 0.000 0.853 68 S HN 0.831 nan 8.310 nan 0.000 0.523 69 V N 3.487 123.501 119.914 0.167 0.000 2.970 69 V HA -0.008 4.111 4.120 -0.000 0.000 0.260 69 V C 1.754 177.978 176.094 0.216 0.000 1.100 69 V CA 1.607 64.005 62.300 0.163 0.000 1.122 69 V CB -0.844 31.066 31.823 0.144 0.000 0.721 69 V HN 0.839 nan 8.190 nan 0.000 0.483 70 E N -0.482 119.896 120.200 0.296 0.000 2.476 70 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 70 E C 1.980 178.825 176.600 0.408 0.000 1.029 70 E CA 0.115 56.722 56.400 0.346 0.000 0.896 70 E CB 0.257 30.228 29.700 0.453 0.000 1.012 70 E HN 0.454 nan 8.360 nan 0.000 0.475 71 S N 0.243 116.200 115.700 0.429 0.000 2.402 71 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 71 S C 2.055 176.908 174.600 0.422 0.000 1.030 71 S CA 1.070 59.590 58.200 0.534 0.000 1.003 71 S CB -0.133 63.304 63.200 0.395 0.000 0.813 71 S HN 0.158 nan 8.310 nan 0.000 0.477 72 V N 1.114 121.189 119.914 0.269 0.000 2.568 72 V HA -0.129 3.991 4.120 -0.000 0.000 0.253 72 V C 2.111 178.266 176.094 0.101 0.000 1.072 72 V CA 1.346 63.752 62.300 0.177 0.000 1.084 72 V CB -0.783 31.114 31.823 0.125 0.000 0.676 72 V HN 0.386 nan 8.190 nan 0.000 0.469 73 V N -1.177 118.775 119.914 0.064 0.000 2.649 73 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 73 V C 2.325 178.286 176.094 -0.223 0.000 1.054 73 V CA 1.281 63.499 62.300 -0.137 0.000 1.073 73 V CB -0.717 30.964 31.823 -0.237 0.000 0.699 73 V HN 0.584 nan 8.190 nan 0.000 0.463 74 H N 0.527 119.566 119.070 -0.053 0.000 2.307 74 H HA -0.091 4.465 4.556 -0.000 0.000 0.303 74 H C 2.466 177.618 175.328 -0.293 0.000 1.073 74 H CA 1.997 57.939 56.048 -0.177 0.000 1.338 74 H CB -0.079 29.551 29.762 -0.220 0.000 1.389 74 H HN 0.324 nan 8.280 nan 0.000 0.503 75 R N 1.224 121.577 120.500 -0.244 0.000 2.122 75 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 75 R C 2.012 178.365 176.300 0.087 0.000 1.129 75 R CA 2.216 58.322 56.100 0.010 0.000 0.925 75 R CB -0.228 30.311 30.300 0.399 0.000 0.850 75 R HN 0.096 nan 8.270 nan 0.000 0.431 76 E N -0.273 119.950 120.200 0.039 0.000 2.331 76 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 76 E C 1.613 178.177 176.600 -0.061 0.000 1.008 76 E CA 0.788 57.187 56.400 -0.003 0.000 0.843 76 E CB 0.073 29.754 29.700 -0.031 0.000 0.761 76 E HN 0.272 nan 8.360 nan 0.000 0.507 77 V N -0.641 119.203 119.914 -0.116 0.000 3.174 77 V HA -0.093 4.027 4.120 -0.000 0.000 0.254 77 V C 0.791 176.744 176.094 -0.235 0.000 1.120 77 V CA 0.846 63.016 62.300 -0.216 0.000 1.114 77 V CB -0.217 31.404 31.823 -0.337 0.000 0.756 77 V HN 0.330 nan 8.190 nan 0.000 0.467 78 Y N -0.620 119.597 120.300 -0.138 0.000 2.523 78 Y HA 0.139 4.689 4.550 -0.000 0.000 0.279 78 Y C 2.499 178.392 175.900 -0.010 0.000 1.139 78 Y CA 0.510 58.567 58.100 -0.072 0.000 1.296 78 Y CB 0.157 38.569 38.460 -0.081 0.000 1.045 78 Y HN 0.060 nan 8.280 nan 0.000 0.538 79 R N 0.059 120.626 120.500 0.112 0.000 2.074 79 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 79 R C 1.256 177.577 176.300 0.033 0.000 1.137 79 R CA 0.760 56.910 56.100 0.082 0.000 0.998 79 R CB -0.041 30.301 30.300 0.070 0.000 0.895 79 R HN 0.232 nan 8.270 nan 0.000 0.442 80 R N 0.401 120.900 120.500 -0.002 0.000 2.426 80 R HA 0.209 4.549 4.340 -0.000 0.000 0.263 80 R C -0.184 176.094 176.300 -0.037 0.000 0.961 80 R CA 0.182 56.271 56.100 -0.018 0.000 1.086 80 R CB 0.842 31.126 30.300 -0.028 0.000 1.186 80 R HN -0.027 nan 8.270 nan 0.000 0.537 81 T N -1.633 112.894 114.554 -0.046 0.000 2.853 81 T HA 0.255 4.605 4.350 -0.000 0.000 0.311 81 T C 0.485 175.149 174.700 -0.061 0.000 1.307 81 T CA -0.652 61.407 62.100 -0.067 0.000 1.019 81 T CB 1.946 70.747 68.868 -0.111 0.000 1.264 81 T HN 0.167 nan 8.240 nan 0.000 0.497 82 G N 0.659 109.426 108.800 -0.055 0.000 3.210 82 G HA2 0.441 4.401 3.960 -0.000 0.000 0.220 82 G HA3 0.441 4.401 3.960 -0.000 0.000 0.220 82 G C 0.660 175.524 174.900 -0.059 0.000 1.200 82 G CA 0.220 45.299 45.100 -0.036 0.000 0.834 82 G HN 0.985 nan 8.290 nan 0.000 0.524 83 A N 0.096 122.834 122.820 -0.136 0.000 2.536 83 A HA 0.492 4.812 4.320 -0.000 0.000 0.234 83 A C 1.382 178.885 177.584 -0.134 0.000 1.076 83 A CA 0.152 52.063 52.037 -0.210 0.000 0.769 83 A CB 0.460 19.195 19.000 -0.440 0.000 1.020 83 A HN 0.354 nan 8.150 nan 0.000 0.508 84 R N -0.164 120.295 120.500 -0.068 0.000 2.635 84 R HA 0.387 4.726 4.340 -0.000 0.000 0.241 84 R C -0.028 176.372 176.300 0.167 0.000 0.941 84 R CA 0.827 56.985 56.100 0.097 0.000 1.014 84 R CB 0.436 30.782 30.300 0.076 0.000 1.517 84 R HN 0.916 nan 8.270 nan 0.000 0.594 85 A N 1.224 124.085 122.820 0.069 0.000 2.572 85 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 85 A C -1.875 175.762 177.584 0.088 0.000 1.072 85 A CA -0.478 51.636 52.037 0.128 0.000 0.691 85 A CB 1.945 20.990 19.000 0.075 0.000 1.291 85 A HN 0.024 nan 8.150 nan 0.000 0.404 86 L N 1.482 122.823 121.223 0.197 0.000 2.516 86 L HA 0.605 4.944 4.340 -0.000 0.000 0.267 86 L C -1.309 175.765 176.870 0.340 0.000 0.957 86 L CA -0.186 54.800 54.840 0.243 0.000 0.860 86 L CB 2.021 44.286 42.059 0.344 0.000 1.265 86 L HN 0.531 nan 8.230 nan 0.000 0.403 87 V N 3.827 123.884 119.914 0.238 0.000 2.459 87 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 87 V C -0.933 175.266 176.094 0.175 0.000 1.029 87 V CA -0.689 61.752 62.300 0.235 0.000 0.874 87 V CB 1.568 33.438 31.823 0.079 0.000 0.985 87 V HN 0.726 nan 8.190 nan 0.000 0.438 88 H N 3.613 122.709 119.070 0.045 0.000 2.587 88 H HA 0.839 5.395 4.556 -0.000 0.000 0.325 88 H C -0.326 174.885 175.328 -0.194 0.000 1.012 88 H CA -0.040 55.780 56.048 -0.380 0.000 1.213 88 H CB 1.346 30.866 29.762 -0.404 0.000 1.431 88 H HN 0.855 nan 8.280 nan 0.000 0.492 89 A N 3.547 126.295 122.820 -0.121 0.000 2.475 89 A HA 0.578 4.898 4.320 -0.000 0.000 0.281 89 A C -1.319 176.076 177.584 -0.315 0.000 1.263 89 A CA -0.717 51.264 52.037 -0.093 0.000 0.776 89 A CB 1.075 20.043 19.000 -0.053 0.000 1.347 89 A HN 0.823 nan 8.150 nan 0.000 0.443 90 H N 0.364 119.353 119.070 -0.134 0.000 2.439 90 H HA 0.325 4.881 4.556 -0.000 0.000 0.230 90 H C -2.653 172.636 175.328 -0.066 0.000 1.420 90 H CA -1.521 54.464 56.048 -0.106 0.000 1.305 90 H CB 0.160 29.867 29.762 -0.092 0.000 1.667 90 H HN 0.355 nan 8.280 nan 0.000 0.515 91 P HA -0.028 nan 4.420 nan 0.000 0.260 91 P C 0.513 177.810 177.300 -0.005 0.000 1.207 91 P CA -0.060 63.020 63.100 -0.034 0.000 0.780 91 P CB 1.481 33.134 31.700 -0.078 0.000 0.789 92 R N 3.208 123.720 120.500 0.019 0.000 2.127 92 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 92 R C 2.272 178.594 176.300 0.037 0.000 1.125 92 R CA 1.673 57.800 56.100 0.044 0.000 0.904 92 R CB -1.927 28.400 30.300 0.046 0.000 0.831 92 R HN 0.255 nan 8.270 nan 0.000 0.431 93 V N 1.073 120.998 119.914 0.017 0.000 2.278 93 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 93 V C 2.355 178.446 176.094 -0.006 0.000 1.062 93 V CA 2.218 64.522 62.300 0.006 0.000 1.038 93 V CB -1.166 30.630 31.823 -0.045 0.000 0.646 93 V HN 0.544 nan 8.190 nan 0.000 0.447 94 A N -0.291 122.506 122.820 -0.038 0.000 1.892 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 94 A C 2.397 179.939 177.584 -0.070 0.000 1.188 94 A CA 2.418 54.420 52.037 -0.058 0.000 0.631 94 A CB -0.836 18.116 19.000 -0.079 0.000 0.822 94 A HN 0.369 nan 8.150 nan 0.000 0.447 95 V N -0.136 119.738 119.914 -0.067 0.000 2.343 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 95 V C 3.043 179.070 176.094 -0.111 0.000 1.051 95 V CA 1.962 64.186 62.300 -0.127 0.000 1.036 95 V CB -1.464 30.345 31.823 -0.022 0.000 0.654 95 V HN 0.662 nan 8.190 nan 0.000 0.451 96 A N 0.295 123.173 122.820 0.096 0.000 1.849 96 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 96 A C 2.213 179.962 177.584 0.275 0.000 1.202 96 A CA 2.299 54.502 52.037 0.276 0.000 0.629 96 A CB -0.778 18.339 19.000 0.195 0.000 0.834 96 A HN 0.494 nan 8.150 nan 0.000 0.447 97 L N -0.339 120.964 121.223 0.134 0.000 2.081 97 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 97 L C 2.837 179.762 176.870 0.093 0.000 1.080 97 L CA 1.450 56.370 54.840 0.133 0.000 0.754 97 L CB -0.906 41.175 42.059 0.037 0.000 0.893 97 L HN 0.401 nan 8.230 nan 0.000 0.433 98 S N 0.355 116.001 115.700 -0.090 0.000 2.434 98 S HA -0.274 4.196 4.470 -0.000 0.000 0.240 98 S C 1.716 176.222 174.600 -0.157 0.000 1.052 98 S CA 2.138 60.212 58.200 -0.210 0.000 1.198 98 S CB -0.811 62.125 63.200 -0.440 0.000 1.124 98 S HN 0.311 nan 8.310 nan 0.000 0.426 99 F N 1.011 120.955 119.950 -0.009 0.000 2.118 99 F HA -0.322 4.204 4.527 -0.000 0.000 0.297 99 F C 2.283 177.964 175.800 -0.197 0.000 1.061 99 F CA 2.112 60.038 58.000 -0.124 0.000 1.268 99 F CB -0.782 38.092 39.000 -0.210 0.000 1.019 99 F HN 0.368 nan 8.300 nan 0.000 0.492 100 H N -0.854 118.314 119.070 0.163 0.000 2.273 100 H HA 0.218 4.774 4.556 -0.000 0.000 0.317 100 H C 0.799 176.153 175.328 0.045 0.000 1.062 100 H CA 0.116 56.222 56.048 0.097 0.000 1.419 100 H CB -0.700 29.114 29.762 0.086 0.000 1.442 100 H HN -0.074 nan 8.280 nan 0.000 0.542 101 L N 0.926 122.251 121.223 0.171 0.000 2.516 101 L HA -0.091 4.249 4.340 -0.000 0.000 0.288 101 L C 1.007 177.892 176.870 0.026 0.000 1.246 101 L CA 0.106 54.990 54.840 0.073 0.000 0.844 101 L CB 0.466 42.550 42.059 0.042 0.000 1.106 101 L HN 0.310 nan 8.230 nan 0.000 0.509 102 S N 0.459 116.166 115.700 0.012 0.000 2.483 102 S HA 0.211 4.681 4.470 -0.000 0.000 0.221 102 S C 0.358 174.938 174.600 -0.033 0.000 1.030 102 S CA 0.205 58.400 58.200 -0.010 0.000 0.925 102 S CB 0.287 63.486 63.200 -0.003 0.000 0.795 102 S HN 0.547 nan 8.310 nan 0.000 0.511 103 R N -0.136 120.347 120.500 -0.028 0.000 2.707 103 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 103 R C -1.928 174.352 176.300 -0.033 0.000 1.011 103 R CA -0.636 55.436 56.100 -0.047 0.000 0.893 103 R CB 1.766 32.041 30.300 -0.043 0.000 1.233 103 R HN 0.056 nan 8.270 nan 0.000 0.464 104 L N 2.119 123.315 121.223 -0.044 0.000 2.280 104 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 104 L C -0.779 176.074 176.870 -0.028 0.000 1.023 104 L CA -0.231 54.588 54.840 -0.035 0.000 0.819 104 L CB 0.742 42.773 42.059 -0.047 0.000 1.212 104 L HN 0.435 nan 8.230 nan 0.000 0.420 105 R N 5.568 126.055 120.500 -0.021 0.000 2.371 105 R HA 0.431 4.771 4.340 -0.000 0.000 0.312 105 R C -2.486 173.796 176.300 -0.030 0.000 0.980 105 R CA -1.797 54.292 56.100 -0.018 0.000 0.867 105 R CB 1.149 31.443 30.300 -0.011 0.000 1.163 105 R HN 0.412 nan 8.270 nan 0.000 0.492 106 P HA 0.019 nan 4.420 nan 0.000 0.267 106 P C 0.190 177.454 177.300 -0.059 0.000 1.200 106 P CA -0.051 63.020 63.100 -0.047 0.000 0.772 106 P CB 0.745 32.425 31.700 -0.033 0.000 0.855 107 L N 1.035 122.203 121.223 -0.092 0.000 2.700 107 L HA 0.220 4.560 4.340 -0.000 0.000 0.234 107 L C 0.629 177.441 176.870 -0.098 0.000 1.156 107 L CA 0.052 54.820 54.840 -0.121 0.000 0.946 107 L CB -0.387 41.534 42.059 -0.229 0.000 1.216 107 L HN 0.445 nan 8.230 nan 0.000 0.493 108 D N -1.024 119.336 120.400 -0.067 0.000 2.457 108 D HA 0.133 4.772 4.640 -0.000 0.000 0.240 108 D C 0.829 177.116 176.300 -0.022 0.000 1.041 108 D CA -0.691 53.280 54.000 -0.048 0.000 0.861 108 D CB 2.838 43.611 40.800 -0.046 0.000 1.394 108 D HN -0.219 nan 8.370 nan 0.000 0.473 109 L N 1.784 122.997 121.223 -0.018 0.000 1.963 109 L HA -0.259 4.081 4.340 -0.000 0.000 0.220 109 L C 2.397 179.288 176.870 0.035 0.000 1.076 109 L CA 2.295 57.132 54.840 -0.005 0.000 0.772 109 L CB -0.999 41.048 42.059 -0.019 0.000 0.892 109 L HN 0.723 nan 8.230 nan 0.000 0.435 110 E N -0.815 119.414 120.200 0.048 0.000 2.147 110 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 110 E C 1.986 178.666 176.600 0.133 0.000 1.005 110 E CA 1.636 58.104 56.400 0.113 0.000 0.810 110 E CB -0.787 28.965 29.700 0.087 0.000 0.736 110 E HN 0.580 nan 8.360 nan 0.000 0.460 111 G N -0.118 108.720 108.800 0.062 0.000 2.454 111 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.214 111 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.214 111 G C 1.419 176.343 174.900 0.040 0.000 1.217 111 G CA 0.697 45.823 45.100 0.043 0.000 0.799 111 G HN 0.331 nan 8.290 nan 0.000 0.538 112 Q N -0.605 119.208 119.800 0.021 0.000 2.268 112 Q HA -0.239 4.101 4.340 -0.000 0.000 0.210 112 Q C 2.214 178.223 176.000 0.016 0.000 0.988 112 Q CA 1.686 57.495 55.803 0.010 0.000 0.883 112 Q CB -0.190 28.548 28.738 0.000 0.000 0.911 112 Q HN 0.747 nan 8.270 nan 0.000 0.430 113 H N -1.258 117.758 119.070 -0.091 0.000 2.415 113 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 113 H C 0.791 175.941 175.328 -0.296 0.000 1.048 113 H CA 1.315 57.229 56.048 -0.223 0.000 1.365 113 H CB 0.192 29.766 29.762 -0.313 0.000 1.421 113 H HN 0.197 nan 8.280 nan 0.000 0.533 114 Y N -0.730 119.439 120.300 -0.218 0.000 2.498 114 Y HA 0.322 4.872 4.550 -0.000 0.000 0.259 114 Y C 0.774 176.589 175.900 -0.142 0.000 1.086 114 Y CA 0.115 58.056 58.100 -0.264 0.000 1.287 114 Y CB 0.877 39.230 38.460 -0.178 0.000 1.146 114 Y HN 0.076 nan 8.280 nan 0.000 0.523 115 L N 0.317 121.575 121.223 0.057 0.000 3.096 115 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 115 L C 1.043 177.922 176.870 0.016 0.000 1.311 115 L CA -0.121 54.737 54.840 0.030 0.000 0.943 115 L CB 0.305 42.373 42.059 0.015 0.000 1.348 115 L HN 0.070 nan 8.230 nan 0.000 0.562 116 K N 1.077 121.478 120.400 0.001 0.000 2.128 116 K HA -0.249 4.071 4.320 -0.000 0.000 0.220 116 K C 0.696 177.310 176.600 0.024 0.000 1.049 116 K CA 1.837 58.125 56.287 0.002 0.000 0.948 116 K CB -0.009 32.485 32.500 -0.009 0.000 0.742 116 K HN 0.385 nan 8.250 nan 0.000 0.465 117 E N -0.398 119.837 120.200 0.059 0.000 2.347 117 E HA 0.212 4.562 4.350 -0.000 0.000 0.285 117 E C -1.940 174.680 176.600 0.034 0.000 0.925 117 E CA -0.438 55.990 56.400 0.048 0.000 0.779 117 E CB 2.134 31.881 29.700 0.079 0.000 1.233 117 E HN -0.086 nan 8.360 nan 0.000 0.414 118 V N 5.393 125.287 119.914 -0.034 0.000 2.304 118 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 118 V C -2.085 173.931 176.094 -0.131 0.000 1.018 118 V CA -1.570 60.682 62.300 -0.080 0.000 0.814 118 V CB 0.657 32.444 31.823 -0.060 0.000 1.021 118 V HN 0.555 nan 8.190 nan 0.000 0.440 119 P HA 0.193 nan 4.420 nan 0.000 0.272 119 P C -0.626 176.585 177.300 -0.148 0.000 1.230 119 P CA 0.017 62.986 63.100 -0.218 0.000 0.788 119 P CB 1.577 33.060 31.700 -0.361 0.000 0.949 120 V N 3.022 122.870 119.914 -0.110 0.000 2.417 120 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 120 V C 0.581 176.629 176.094 -0.077 0.000 1.024 120 V CA -0.711 61.536 62.300 -0.089 0.000 0.861 120 V CB 1.112 32.889 31.823 -0.077 0.000 0.985 120 V HN 0.342 nan 8.190 nan 0.000 0.436 121 L N 3.619 124.802 121.223 -0.067 0.000 2.357 121 L HA 0.811 5.150 4.340 -0.000 0.000 0.273 121 L C 0.410 177.262 176.870 -0.031 0.000 1.080 121 L CA -0.527 54.283 54.840 -0.050 0.000 0.803 121 L CB 1.495 43.525 42.059 -0.048 0.000 1.174 121 L HN 0.735 nan 8.230 nan 0.000 0.443 122 A N 3.213 126.021 122.820 -0.020 0.000 3.159 122 A HA 0.558 4.878 4.320 -0.000 0.000 0.330 122 A C -1.800 175.784 177.584 0.001 0.000 1.032 122 A CA -0.722 51.313 52.037 -0.004 0.000 0.841 122 A CB -0.355 18.644 19.000 -0.002 0.000 1.093 122 A HN 0.687 nan 8.150 nan 0.000 0.478 123 P HA 0.401 nan 4.420 nan 0.000 0.333 123 P C -0.093 177.214 177.300 0.013 0.000 1.370 123 P CA -0.442 62.661 63.100 0.006 0.000 0.851 123 P CB 0.121 31.824 31.700 0.004 0.000 2.082 130 E N 0.446 120.656 120.200 0.017 0.000 2.085 130 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 130 E C 2.484 179.080 176.600 -0.006 0.000 0.994 130 E CA 1.763 58.168 56.400 0.008 0.000 0.801 130 E CB -0.573 29.133 29.700 0.010 0.000 0.743 130 E HN 0.874 nan 8.360 nan 0.000 0.453 131 E N 1.466 121.663 120.200 -0.004 0.000 2.086 131 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 131 E C 2.058 178.642 176.600 -0.025 0.000 1.012 131 E CA 1.806 58.200 56.400 -0.011 0.000 0.812 131 E CB -0.921 28.776 29.700 -0.004 0.000 0.743 131 E HN 0.380 nan 8.360 nan 0.000 0.453 132 A N 0.446 123.253 122.820 -0.022 0.000 1.930 132 A HA 0.396 4.715 4.320 -0.000 0.000 0.215 132 A C 2.845 180.369 177.584 -0.100 0.000 1.176 132 A CA 2.060 54.071 52.037 -0.043 0.000 0.632 132 A CB -0.620 18.378 19.000 -0.004 0.000 0.819 132 A HN 1.077 nan 8.150 nan 0.000 0.445 133 A N 0.133 122.902 122.820 -0.085 0.000 1.903 133 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 133 A C 2.168 179.667 177.584 -0.142 0.000 1.191 133 A CA 1.962 53.923 52.037 -0.126 0.000 0.638 133 A CB -0.777 18.188 19.000 -0.059 0.000 0.823 133 A HN 0.850 nan 8.150 nan 0.000 0.451 134 L N -0.291 120.877 121.223 -0.091 0.000 1.948 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 134 L C 2.490 179.299 176.870 -0.101 0.000 1.074 134 L CA 2.868 57.659 54.840 -0.081 0.000 0.753 134 L CB -1.110 40.919 42.059 -0.049 0.000 0.888 134 L HN 0.351 nan 8.230 nan 0.000 0.432 135 S N -1.053 114.593 115.700 -0.090 0.000 2.406 135 S HA -0.285 4.185 4.470 -0.000 0.000 0.242 135 S C 1.906 176.426 174.600 -0.132 0.000 1.079 135 S CA 2.326 60.471 58.200 -0.092 0.000 1.133 135 S CB -0.742 62.412 63.200 -0.078 0.000 1.005 135 S HN 0.369 nan 8.310 nan 0.000 0.443 136 V N 1.627 121.419 119.914 -0.204 0.000 2.283 136 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 136 V C 2.428 178.370 176.094 -0.253 0.000 1.039 136 V CA 1.631 63.753 62.300 -0.298 0.000 1.016 136 V CB -1.276 30.195 31.823 -0.586 0.000 0.650 136 V HN 0.635 nan 8.190 nan 0.000 0.449 137 A N -0.784 121.894 122.820 -0.237 0.000 2.176 137 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 137 A C 1.625 179.141 177.584 -0.115 0.000 1.327 137 A CA 1.007 52.935 52.037 -0.182 0.000 1.015 137 A CB -0.547 18.358 19.000 -0.159 0.000 0.818 137 A HN 0.727 nan 8.150 nan 0.000 0.500 138 E N -1.449 118.693 120.200 -0.096 0.000 2.905 138 E HA 0.182 4.532 4.350 -0.000 0.000 0.197 138 E C 2.126 178.716 176.600 -0.016 0.000 1.016 138 E CA 0.468 56.837 56.400 -0.051 0.000 1.307 138 E CB -0.245 29.430 29.700 -0.042 0.000 1.255 138 E HN 0.428 nan 8.360 nan 0.000 0.527 139 A N 1.763 124.569 122.820 -0.023 0.000 1.978 139 A HA -0.122 4.197 4.320 -0.000 0.000 0.220 139 A C 1.951 179.591 177.584 0.093 0.000 1.170 139 A CA 1.058 53.118 52.037 0.037 0.000 0.636 139 A CB -0.664 18.281 19.000 -0.091 0.000 0.810 139 A HN 0.150 nan 8.150 nan 0.000 0.448 140 L N -1.121 120.090 121.223 -0.020 0.000 2.693 140 L HA 0.060 4.400 4.340 -0.000 0.000 0.242 140 L C 2.246 179.095 176.870 -0.036 0.000 1.157 140 L CA 0.330 55.150 54.840 -0.033 0.000 0.929 140 L CB -0.380 41.610 42.059 -0.115 0.000 1.103 140 L HN 0.512 nan 8.230 nan 0.000 0.430 141 R N 0.230 120.719 120.500 -0.017 0.000 2.084 141 R HA 0.007 4.347 4.340 -0.000 0.000 0.209 141 R C 1.706 177.956 176.300 -0.083 0.000 1.173 141 R CA 0.439 56.509 56.100 -0.049 0.000 1.053 141 R CB 0.217 30.489 30.300 -0.046 0.000 0.948 141 R HN 0.211 nan 8.270 nan 0.000 0.460 142 E N -0.435 119.686 120.200 -0.132 0.000 2.435 142 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 142 E C -0.471 175.800 176.600 -0.547 0.000 1.029 142 E CA 0.298 56.489 56.400 -0.348 0.000 0.865 142 E CB 0.336 29.750 29.700 -0.477 0.000 0.833 142 E HN 0.398 nan 8.360 nan 0.000 0.510 143 H N -1.160 117.881 119.070 -0.048 0.000 2.768 143 H HA 0.369 4.925 4.556 -0.000 0.000 0.371 143 H C 0.389 175.687 175.328 -0.049 0.000 1.151 143 H CA -0.623 55.397 56.048 -0.046 0.000 1.165 143 H CB 1.428 31.162 29.762 -0.046 0.000 1.722 143 H HN -0.073 nan 8.280 nan 0.000 0.543 144 R N 0.426 120.970 120.500 0.074 0.000 2.312 144 R HA 0.405 4.745 4.340 -0.000 0.000 0.205 144 R C -0.070 176.238 176.300 0.013 0.000 0.904 144 R CA 0.030 56.143 56.100 0.021 0.000 1.052 144 R CB 0.840 31.145 30.300 0.009 0.000 1.014 144 R HN 0.516 nan 8.270 nan 0.000 0.503 145 A N 0.658 123.493 122.820 0.025 0.000 2.547 145 A HA 0.530 4.849 4.320 -0.000 0.000 0.297 145 A C -0.792 176.783 177.584 -0.015 0.000 1.056 145 A CA -0.876 51.162 52.037 0.003 0.000 0.688 145 A CB 1.006 19.994 19.000 -0.020 0.000 1.282 145 A HN 0.313 nan 8.150 nan 0.000 0.400 146 C N 0.492 119.790 119.300 -0.004 0.000 2.889 146 C HA 0.902 5.362 4.460 -0.000 0.000 0.307 146 C C -0.752 174.230 174.990 -0.013 0.000 1.251 146 C CA -1.001 57.995 59.018 -0.035 0.000 1.593 146 C CB 0.313 28.019 27.740 -0.056 0.000 2.104 146 C HN 0.852 nan 8.230 nan 0.000 0.476 147 L N 1.779 122.972 121.223 -0.051 0.000 2.313 147 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 147 L C -0.481 176.361 176.870 -0.047 0.000 1.013 147 L CA -0.498 54.303 54.840 -0.066 0.000 0.816 147 L CB 1.525 43.524 42.059 -0.100 0.000 1.236 147 L HN 0.674 nan 8.230 nan 0.000 0.419 148 L N 4.711 125.924 121.223 -0.017 0.000 2.288 148 L HA 0.340 4.680 4.340 -0.000 0.000 0.283 148 L C 0.588 177.444 176.870 -0.022 0.000 1.072 148 L CA -0.527 54.332 54.840 0.031 0.000 0.862 148 L CB 0.632 42.787 42.059 0.160 0.000 1.245 148 L HN 0.600 nan 8.230 nan 0.000 0.432 149 R N 3.133 123.584 120.500 -0.083 0.000 3.150 149 R HA -0.150 4.190 4.340 -0.000 0.000 0.279 149 R C 1.253 177.456 176.300 -0.162 0.000 0.742 149 R CA 1.341 57.327 56.100 -0.189 0.000 1.080 149 R CB -0.199 30.040 30.300 -0.102 0.000 0.918 149 R HN 0.921 nan 8.270 nan 0.000 0.386 150 G N 2.328 110.880 108.800 -0.413 0.000 2.304 150 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.252 150 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.252 150 G C 0.669 175.663 174.900 0.157 0.000 1.014 150 G CA 0.577 45.622 45.100 -0.091 0.000 0.619 150 G HN 0.769 nan 8.290 nan 0.000 0.525 151 H N 1.013 120.093 119.070 0.017 0.000 2.273 151 H HA 0.501 5.057 4.556 -0.000 0.000 0.317 151 H C 1.740 177.057 175.328 -0.018 0.000 1.062 151 H CA 2.912 59.019 56.048 0.097 0.000 1.419 151 H CB -0.147 29.696 29.762 0.134 0.000 1.442 151 H HN 0.910 nan 8.280 nan 0.000 0.542 152 G N -1.290 107.404 108.800 -0.177 0.000 2.791 152 G HA2 0.564 4.524 3.960 -0.000 0.000 0.158 152 G HA3 0.564 4.524 3.960 -0.000 0.000 0.158 152 G C -1.445 173.259 174.900 -0.326 0.000 1.193 152 G CA 0.003 44.799 45.100 -0.507 0.000 1.032 152 G HN 0.664 nan 8.290 nan 0.000 0.557 153 A N -0.969 121.603 122.820 -0.412 0.000 2.517 153 A HA 0.741 5.060 4.320 -0.000 0.000 0.297 153 A C -1.997 175.327 177.584 -0.432 0.000 1.050 153 A CA -0.510 51.350 52.037 -0.295 0.000 0.694 153 A CB 1.017 19.901 19.000 -0.194 0.000 1.277 153 A HN 0.681 nan 8.150 nan 0.000 0.400 154 F N 1.325 121.158 119.950 -0.195 0.000 2.444 154 F HA 0.672 5.199 4.527 -0.000 0.000 0.342 154 F C 0.695 176.421 175.800 -0.123 0.000 1.121 154 F CA -0.143 57.745 58.000 -0.186 0.000 0.997 154 F CB 2.342 41.177 39.000 -0.275 0.000 1.130 154 F HN 0.754 nan 8.300 nan 0.000 0.454 155 A N 3.386 126.245 122.820 0.064 0.000 2.318 155 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 155 A C -0.892 176.705 177.584 0.022 0.000 1.159 155 A CA -0.718 51.325 52.037 0.011 0.000 0.799 155 A CB 0.765 19.739 19.000 -0.043 0.000 1.194 155 A HN 0.525 nan 8.150 nan 0.000 0.479 156 V N 1.767 121.677 119.914 -0.008 0.000 2.649 156 V HA 0.585 4.705 4.120 -0.000 0.000 0.292 156 V C 1.057 177.130 176.094 -0.034 0.000 1.055 156 V CA 0.261 62.542 62.300 -0.031 0.000 1.023 156 V CB 1.413 33.206 31.823 -0.049 0.000 0.992 156 V HN 1.065 nan 8.190 nan 0.000 0.480 157 G N 2.544 111.325 108.800 -0.032 0.000 2.452 157 G HA2 0.627 4.587 3.960 -0.000 0.000 0.324 157 G HA3 0.627 4.587 3.960 -0.000 0.000 0.324 157 G C -0.267 174.619 174.900 -0.022 0.000 1.214 157 G CA -0.412 44.675 45.100 -0.022 0.000 0.947 157 G HN 0.676 nan 8.290 nan 0.000 0.478 158 L N 0.215 121.429 121.223 -0.016 0.000 3.217 158 L HA 0.268 4.607 4.340 -0.000 0.000 0.288 158 L C 0.753 177.629 176.870 0.010 0.000 1.202 158 L CA -0.282 54.555 54.840 -0.005 0.000 1.027 158 L CB 0.422 42.476 42.059 -0.008 0.000 1.427 158 L HN 0.261 nan 8.230 nan 0.000 0.600 159 K N 0.573 120.979 120.400 0.011 0.000 2.286 159 K HA -0.055 4.265 4.320 -0.000 0.000 0.256 159 K C 0.992 177.611 176.600 0.032 0.000 0.999 159 K CA 0.353 56.651 56.287 0.019 0.000 0.908 159 K CB 0.662 33.170 32.500 0.014 0.000 0.981 159 K HN -0.084 nan 8.250 nan 0.000 0.500 160 E N 1.081 121.301 120.200 0.033 0.000 2.016 160 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 160 E C -0.185 176.444 176.600 0.049 0.000 0.985 160 E CA 0.997 57.421 56.400 0.040 0.000 0.802 160 E CB -0.069 29.652 29.700 0.034 0.000 0.762 160 E HN 0.656 nan 8.360 nan 0.000 0.448 161 A N 1.357 124.203 122.820 0.043 0.000 2.507 161 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 161 A C -1.523 176.098 177.584 0.062 0.000 1.070 161 A CA -0.398 51.669 52.037 0.050 0.000 0.768 161 A CB -0.245 18.779 19.000 0.040 0.000 1.011 161 A HN 0.245 nan 8.150 nan 0.000 0.502 162 P HA -0.145 nan 4.420 nan 0.000 0.213 162 P C 0.773 178.120 177.300 0.080 0.000 1.169 162 P CA 1.576 64.739 63.100 0.106 0.000 0.885 162 P CB -0.056 31.730 31.700 0.144 0.000 0.779 163 E N 1.106 121.353 120.200 0.077 0.000 2.108 163 E HA -0.239 4.110 4.350 -0.000 0.000 0.203 163 E C 2.090 178.689 176.600 -0.001 0.000 1.022 163 E CA 1.630 58.053 56.400 0.039 0.000 0.823 163 E CB -1.157 28.572 29.700 0.047 0.000 0.744 163 E HN 0.434 nan 8.360 nan 0.000 0.456 164 E N 0.715 120.921 120.200 0.010 0.000 2.051 164 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 164 E C 2.274 178.868 176.600 -0.009 0.000 0.991 164 E CA 1.035 57.434 56.400 -0.003 0.000 0.799 164 E CB -0.306 29.398 29.700 0.007 0.000 0.748 164 E HN 0.363 nan 8.360 nan 0.000 0.449 165 A N 1.318 124.142 122.820 0.007 0.000 1.948 165 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 165 A C 2.174 179.754 177.584 -0.007 0.000 1.177 165 A CA 1.191 53.232 52.037 0.006 0.000 0.636 165 A CB -0.521 18.499 19.000 0.034 0.000 0.815 165 A HN 0.192 nan 8.150 nan 0.000 0.449 166 L N -0.494 120.715 121.223 -0.023 0.000 2.027 166 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 166 L C 2.344 179.178 176.870 -0.059 0.000 1.074 166 L CA 1.616 56.415 54.840 -0.069 0.000 0.745 166 L CB -0.467 41.483 42.059 -0.181 0.000 0.898 166 L HN 0.402 nan 8.230 nan 0.000 0.433 167 L N -0.598 120.585 121.223 -0.066 0.000 2.131 167 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 167 L C 2.571 179.465 176.870 0.039 0.000 1.092 167 L CA 1.546 56.365 54.840 -0.036 0.000 0.759 167 L CB -0.587 41.429 42.059 -0.072 0.000 0.903 167 L HN 0.460 nan 8.230 nan 0.000 0.435 168 E N 0.488 120.679 120.200 -0.014 0.000 2.110 168 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 168 E C 2.165 178.726 176.600 -0.065 0.000 0.988 168 E CA 1.197 57.564 56.400 -0.055 0.000 0.804 168 E CB 0.073 29.731 29.700 -0.070 0.000 0.745 168 E HN 0.472 nan 8.360 nan 0.000 0.458 169 A N 0.288 123.090 122.820 -0.031 0.000 1.929 169 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 169 A C 1.972 179.532 177.584 -0.040 0.000 1.176 169 A CA 1.199 53.216 52.037 -0.033 0.000 0.628 169 A CB -0.750 18.251 19.000 0.002 0.000 0.816 169 A HN 0.583 nan 8.150 nan 0.000 0.444 170 Y N 0.762 120.983 120.300 -0.132 0.000 2.439 170 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 170 Y C 2.146 177.969 175.900 -0.128 0.000 1.130 170 Y CA 0.858 58.868 58.100 -0.150 0.000 1.254 170 Y CB -0.535 37.808 38.460 -0.195 0.000 1.000 170 Y HN 0.188 nan 8.280 nan 0.000 0.554 171 G N 0.791 109.558 108.800 -0.055 0.000 2.404 171 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 171 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 171 G C 1.600 176.361 174.900 -0.232 0.000 1.189 171 G CA 1.008 46.029 45.100 -0.131 0.000 0.789 171 G HN 0.437 nan 8.290 nan 0.000 0.533 172 L N -0.339 120.763 121.223 -0.202 0.000 2.187 172 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 172 L C 2.806 179.564 176.870 -0.186 0.000 1.100 172 L CA 0.892 55.625 54.840 -0.178 0.000 0.765 172 L CB -0.282 41.694 42.059 -0.139 0.000 0.904 172 L HN 0.250 nan 8.230 nan 0.000 0.437 173 M N 0.107 119.554 119.600 -0.255 0.000 2.099 173 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 173 M C 2.481 178.604 176.300 -0.296 0.000 1.067 173 M CA 2.482 57.619 55.300 -0.273 0.000 1.124 173 M CB -0.591 31.810 32.600 -0.331 0.000 1.353 173 M HN 0.338 nan 8.290 nan 0.000 0.410 174 T N -3.714 110.592 114.554 -0.414 0.000 2.833 174 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 174 T C 1.770 176.361 174.700 -0.181 0.000 1.054 174 T CA 1.848 63.762 62.100 -0.310 0.000 1.135 174 T CB -1.127 67.537 68.868 -0.341 0.000 0.869 174 T HN 0.378 nan 8.240 nan 0.000 0.466 175 T N 2.068 116.524 114.554 -0.164 0.000 2.812 175 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 175 T C 1.764 176.411 174.700 -0.088 0.000 1.042 175 T CA 1.002 63.044 62.100 -0.098 0.000 1.140 175 T CB -0.465 68.358 68.868 -0.074 0.000 0.870 175 T HN 0.250 nan 8.240 nan 0.000 0.445 176 L N 1.608 122.768 121.223 -0.106 0.000 1.989 176 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 176 L C 2.400 179.212 176.870 -0.096 0.000 1.071 176 L CA 1.905 56.689 54.840 -0.093 0.000 0.749 176 L CB -0.669 41.328 42.059 -0.104 0.000 0.890 176 L HN 0.046 nan 8.230 nan 0.000 0.431 177 E N -0.086 120.048 120.200 -0.109 0.000 2.058 177 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 177 E C 2.171 178.712 176.600 -0.099 0.000 0.997 177 E CA 1.534 57.875 56.400 -0.099 0.000 0.801 177 E CB -0.152 29.491 29.700 -0.095 0.000 0.746 177 E HN 0.681 nan 8.360 nan 0.000 0.450 178 E N -0.041 120.104 120.200 -0.091 0.000 2.160 178 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 178 E C 1.979 178.518 176.600 -0.102 0.000 0.991 178 E CA 1.059 57.410 56.400 -0.081 0.000 0.810 178 E CB 0.116 29.782 29.700 -0.056 0.000 0.742 178 E HN 0.006 nan 8.360 nan 0.000 0.466 179 S N -0.257 115.388 115.700 -0.092 0.000 2.387 179 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 179 S C 1.874 176.404 174.600 -0.116 0.000 1.026 179 S CA 0.709 58.855 58.200 -0.091 0.000 0.972 179 S CB 0.014 63.174 63.200 -0.065 0.000 0.814 179 S HN 0.450 nan 8.310 nan 0.000 0.477 180 A N 1.475 124.224 122.820 -0.119 0.000 1.873 180 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 180 A C 2.056 179.516 177.584 -0.207 0.000 1.186 180 A CA 1.368 53.331 52.037 -0.123 0.000 0.616 180 A CB -0.661 18.281 19.000 -0.097 0.000 0.823 180 A HN 0.519 nan 8.150 nan 0.000 0.442 181 Q N -0.559 119.067 119.800 -0.290 0.000 2.061 181 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 181 Q C 2.063 177.549 176.000 -0.857 0.000 0.984 181 Q CA 1.752 57.170 55.803 -0.641 0.000 0.846 181 Q CB -0.384 28.046 28.738 -0.512 0.000 0.902 181 Q HN 0.724 nan 8.270 nan 0.000 0.421 182 I N 0.106 120.423 120.570 -0.421 0.000 2.127 182 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 182 I C 2.051 178.086 176.117 -0.135 0.000 1.075 182 I CA 0.821 61.990 61.300 -0.219 0.000 1.334 182 I CB -0.244 37.687 38.000 -0.115 0.000 1.040 182 I HN 0.194 nan 8.210 nan 0.000 0.405 183 L N -0.101 121.050 121.223 -0.121 0.000 1.978 183 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 183 L C 2.401 179.292 176.870 0.036 0.000 1.075 183 L CA 1.884 56.714 54.840 -0.017 0.000 0.767 183 L CB -1.139 40.899 42.059 -0.035 0.000 0.890 183 L HN 0.233 nan 8.230 nan 0.000 0.434 184 L N -1.590 119.579 121.223 -0.091 0.000 2.012 184 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 184 L C 2.403 179.339 176.870 0.110 0.000 1.073 184 L CA 1.795 56.611 54.840 -0.039 0.000 0.748 184 L CB -0.583 41.411 42.059 -0.107 0.000 0.891 184 L HN 0.333 nan 8.230 nan 0.000 0.431 185 Y N -1.682 118.670 120.300 0.087 0.000 2.181 185 Y HA -0.321 4.229 4.550 -0.000 0.000 0.288 185 Y C 2.718 178.709 175.900 0.153 0.000 1.146 185 Y CA 1.094 59.254 58.100 0.100 0.000 1.164 185 Y CB -0.706 37.789 38.460 0.058 0.000 0.982 185 Y HN 0.422 nan 8.280 nan 0.000 0.515 186 H N 1.317 120.488 119.070 0.168 0.000 2.289 186 H HA -0.281 4.275 4.556 -0.000 0.000 0.294 186 H C 2.498 177.928 175.328 0.169 0.000 1.095 186 H CA 2.170 58.291 56.048 0.122 0.000 1.256 186 H CB -0.100 29.689 29.762 0.045 0.000 1.359 186 H HN 0.248 nan 8.280 nan 0.000 0.487 187 R N 0.352 120.841 120.500 -0.018 0.000 2.066 187 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 187 R C 2.882 179.186 176.300 0.006 0.000 1.131 187 R CA 1.370 57.413 56.100 -0.095 0.000 0.955 187 R CB -0.126 30.161 30.300 -0.022 0.000 0.851 187 R HN 0.367 nan 8.270 nan 0.000 0.432 188 L N -0.450 120.835 121.223 0.104 0.000 2.201 188 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 188 L C 2.334 179.284 176.870 0.134 0.000 1.105 188 L CA 0.867 55.775 54.840 0.112 0.000 0.775 188 L CB -0.601 41.554 42.059 0.160 0.000 0.913 188 L HN 0.486 nan 8.230 nan 0.000 0.440 189 W N 1.484 122.781 121.300 -0.005 0.000 2.519 189 W HA -0.100 4.559 4.660 -0.000 0.000 0.313 189 W C 1.302 177.799 176.519 -0.037 0.000 1.156 189 W CA 0.843 58.183 57.345 -0.009 0.000 1.394 189 W CB 0.028 29.501 29.460 0.023 0.000 1.154 189 W HN 0.032 nan 8.180 nan 0.000 0.498 190 Q N 0.701 120.606 119.800 0.176 0.000 2.566 190 Q HA 0.356 4.696 4.340 -0.000 0.000 0.221 190 Q C -0.261 175.702 176.000 -0.061 0.000 1.195 190 Q CA 0.695 56.509 55.803 0.019 0.000 0.967 190 Q CB -0.259 28.533 28.738 0.089 0.000 1.337 190 Q HN 0.429 nan 8.270 nan 0.000 0.553 191 G N 1.770 110.515 108.800 -0.090 0.000 4.207 191 G HA2 0.240 4.200 3.960 -0.000 0.000 0.222 191 G HA3 0.240 4.200 3.960 -0.000 0.000 0.222 191 G C 0.005 174.858 174.900 -0.077 0.000 0.850 191 G CA 0.037 45.093 45.100 -0.073 0.000 1.149 191 G HN 0.748 nan 8.290 nan 0.000 0.751 192 A N -1.311 121.438 122.820 -0.119 0.000 2.377 192 A HA 0.662 4.982 4.320 -0.000 0.000 0.219 192 A C 0.648 178.123 177.584 -0.182 0.000 2.798 192 A CA 0.964 52.929 52.037 -0.120 0.000 1.596 192 A CB -0.302 18.648 19.000 -0.085 0.000 0.371 192 A HN 1.872 nan 8.150 nan 0.000 0.580 193 G N 0.000 108.649 108.800 -0.252 0.000 5.446 193 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 193 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 193 G CA 0.000 44.909 45.100 -0.319 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925