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 2vcv_1_F DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.663 176.600 0.105 0.000 0.988 4 K CA 0.000 56.339 56.287 0.087 0.000 0.838 4 K CB 0.000 32.535 32.500 0.059 0.000 1.064 5 P HA 0.024 nan 4.420 nan 0.000 0.265 5 P C -1.235 176.139 177.300 0.123 0.000 1.193 5 P CA -0.138 63.040 63.100 0.130 0.000 0.765 5 P CB 0.500 32.280 31.700 0.132 0.000 0.823 6 K N 3.516 123.975 120.400 0.097 0.000 2.425 6 K HA 0.364 4.684 4.320 -0.000 0.000 0.259 6 K C -0.819 175.811 176.600 0.051 0.000 0.978 6 K CA -0.419 55.897 56.287 0.048 0.000 0.883 6 K CB 0.334 32.854 32.500 0.034 0.000 1.110 6 K HN 0.374 nan 8.250 nan 0.000 0.436 7 L N 4.862 126.071 121.223 -0.022 0.000 2.276 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 7 L C 0.008 176.840 176.870 -0.063 0.000 1.061 7 L CA -0.714 54.127 54.840 0.002 0.000 0.807 7 L CB 0.779 42.809 42.059 -0.050 0.000 1.177 7 L HN 0.536 nan 8.230 nan 0.000 0.429 8 H N 4.025 123.155 119.070 0.100 0.000 2.623 8 H HA 0.417 4.973 4.556 -0.000 0.000 0.299 8 H C -1.256 174.279 175.328 0.345 0.000 1.052 8 H CA -0.211 55.933 56.048 0.160 0.000 1.231 8 H CB 1.450 31.292 29.762 0.134 0.000 1.389 8 H HN 0.512 nan 8.280 nan 0.000 0.469 9 Y N 2.316 122.763 120.300 0.245 0.000 2.764 9 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 9 Y C -0.979 175.195 175.900 0.456 0.000 1.280 9 Y CA -1.643 56.666 58.100 0.348 0.000 1.065 9 Y CB 1.178 39.790 38.460 0.254 0.000 1.319 9 Y HN 0.418 nan 8.280 nan 0.000 0.453 10 F N 1.421 121.399 119.950 0.047 0.000 2.378 10 F HA 0.395 4.922 4.527 -0.000 0.000 0.319 10 F C 0.269 176.240 175.800 0.285 0.000 1.155 10 F CA -0.775 57.313 58.000 0.146 0.000 1.157 10 F CB 0.435 39.455 39.000 0.032 0.000 1.252 10 F HN 0.427 nan 8.300 nan 0.000 0.550 11 N N 1.704 120.301 118.700 -0.171 0.000 2.671 11 N HA 0.429 5.168 4.740 -0.000 0.000 0.274 11 N C -0.499 174.602 175.510 -0.683 0.000 1.188 11 N CA 0.407 53.057 53.050 -0.667 0.000 1.065 11 N CB -0.352 37.573 38.487 -0.936 0.000 1.415 11 N HN 1.083 nan 8.380 nan 0.000 0.511 12 G N 1.319 109.554 108.800 -0.942 0.000 2.466 12 G HA2 0.154 4.114 3.960 -0.000 0.000 0.291 12 G HA3 0.154 4.114 3.960 -0.000 0.000 0.291 12 G C 0.362 175.044 174.900 -0.363 0.000 1.460 12 G CA -0.691 43.953 45.100 -0.761 0.000 0.791 12 G HN 0.314 nan 8.290 nan 0.000 0.505 13 R N -0.116 120.373 120.500 -0.019 0.000 2.092 13 R HA 0.165 4.505 4.340 -0.000 0.000 0.226 13 R C 2.260 178.686 176.300 0.210 0.000 1.140 13 R CA 1.880 58.045 56.100 0.109 0.000 0.910 13 R CB -0.907 29.458 30.300 0.107 0.000 0.822 13 R HN 1.459 nan 8.270 nan 0.000 0.433 14 G N 0.478 109.491 108.800 0.355 0.000 2.652 14 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.318 14 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.318 14 G C 0.553 175.553 174.900 0.166 0.000 1.295 14 G CA 0.944 46.301 45.100 0.428 0.000 0.999 14 G HN 0.446 nan 8.290 nan 0.000 0.548 15 R N -0.680 119.880 120.500 0.100 0.000 2.280 15 R HA 0.254 4.594 4.340 -0.000 0.000 0.195 15 R C 2.467 178.605 176.300 -0.270 0.000 0.935 15 R CA 0.894 56.950 56.100 -0.073 0.000 1.033 15 R CB -0.064 30.227 30.300 -0.015 0.000 0.964 15 R HN 0.421 nan 8.270 nan 0.000 0.489 16 M N 0.821 120.040 119.600 -0.635 0.000 2.506 16 M HA -0.019 4.461 4.480 -0.000 0.000 0.260 16 M C 1.716 177.898 176.300 -0.196 0.000 1.104 16 M CA 1.426 56.384 55.300 -0.570 0.000 1.112 16 M CB 0.216 32.248 32.600 -0.947 0.000 1.401 16 M HN -0.129 nan 8.290 nan 0.000 0.473 17 E N 0.465 120.637 120.200 -0.047 0.000 2.058 17 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 17 E C -0.932 175.820 176.600 0.254 0.000 0.997 17 E CA 1.747 58.257 56.400 0.183 0.000 0.801 17 E CB -1.237 28.646 29.700 0.305 0.000 0.746 17 E HN 0.322 nan 8.360 nan 0.000 0.450 18 P HA -0.127 nan 4.420 nan 0.000 0.219 18 P C 0.979 178.285 177.300 0.011 0.000 1.146 18 P CA 1.230 64.348 63.100 0.030 0.000 0.808 18 P CB -0.008 31.661 31.700 -0.051 0.000 0.779 19 I N -1.032 119.507 120.570 -0.051 0.000 2.233 19 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 19 I C 2.545 178.526 176.117 -0.228 0.000 1.093 19 I CA 1.233 62.453 61.300 -0.133 0.000 1.380 19 I CB -0.430 37.474 38.000 -0.160 0.000 1.067 19 I HN -0.147 nan 8.210 nan 0.000 0.413 20 R N 0.045 120.433 120.500 -0.186 0.000 2.094 20 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 20 R C 2.144 178.259 176.300 -0.310 0.000 1.137 20 R CA 2.191 58.172 56.100 -0.198 0.000 0.943 20 R CB -0.747 29.676 30.300 0.204 0.000 0.850 20 R HN 0.325 nan 8.270 nan 0.000 0.433 21 W N 0.942 121.998 121.300 -0.408 0.000 2.302 21 W HA -0.233 4.427 4.660 0.000 0.000 0.320 21 W C 2.230 178.433 176.519 -0.526 0.000 1.241 21 W CA 1.056 57.994 57.345 -0.679 0.000 1.264 21 W CB -0.858 28.428 29.460 -0.288 0.000 1.154 21 W HN 0.099 nan 8.180 nan 0.000 0.483 22 L N -0.112 121.055 121.223 -0.094 0.000 2.017 22 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 22 L C 2.166 178.921 176.870 -0.193 0.000 1.073 22 L CA 1.847 56.616 54.840 -0.118 0.000 0.745 22 L CB -1.184 40.817 42.059 -0.097 0.000 0.894 22 L HN -0.003 nan 8.230 nan 0.000 0.432 23 L N -0.973 120.104 121.223 -0.244 0.000 2.083 23 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 23 L C 2.616 179.394 176.870 -0.152 0.000 1.083 23 L CA 1.129 55.823 54.840 -0.244 0.000 0.752 23 L CB -0.896 40.990 42.059 -0.289 0.000 0.899 23 L HN 0.341 nan 8.230 nan 0.000 0.433 24 A N 0.028 122.732 122.820 -0.194 0.000 1.873 24 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 24 A C 2.522 179.967 177.584 -0.231 0.000 1.186 24 A CA 1.592 53.492 52.037 -0.228 0.000 0.616 24 A CB -0.728 17.872 19.000 -0.667 0.000 0.823 24 A HN 0.370 nan 8.150 nan 0.000 0.442 25 A N -0.373 122.289 122.820 -0.263 0.000 2.019 25 A HA 0.238 4.558 4.320 -0.000 0.000 0.219 25 A C 2.262 179.780 177.584 -0.110 0.000 1.164 25 A CA 1.742 53.695 52.037 -0.139 0.000 0.644 25 A CB -0.695 18.262 19.000 -0.071 0.000 0.805 25 A HN 1.056 nan 8.150 nan 0.000 0.449 26 A N -1.774 120.951 122.820 -0.157 0.000 2.208 26 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 26 A C 1.767 179.242 177.584 -0.182 0.000 1.161 26 A CA 1.177 53.107 52.037 -0.179 0.000 0.782 26 A CB -0.881 17.931 19.000 -0.313 0.000 0.816 26 A HN 1.857 nan 8.150 nan 0.000 0.477 27 G N -1.399 107.312 108.800 -0.147 0.000 2.147 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 27 G C 0.053 174.883 174.900 -0.116 0.000 1.005 27 G CA 0.164 45.201 45.100 -0.104 0.000 0.713 27 G HN 0.807 nan 8.290 nan 0.000 0.515 28 V N 1.109 120.924 119.914 -0.165 0.000 2.406 28 V HA 0.333 4.453 4.120 -0.000 0.000 0.272 28 V C 0.690 176.800 176.094 0.026 0.000 1.043 28 V CA -0.638 61.578 62.300 -0.139 0.000 0.915 28 V CB 1.355 32.964 31.823 -0.356 0.000 0.988 28 V HN 0.424 nan 8.190 nan 0.000 0.466 29 E N 5.244 125.445 120.200 0.001 0.000 2.344 29 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 29 E C -0.786 175.853 176.600 0.065 0.000 1.021 29 E CA 0.019 56.392 56.400 -0.045 0.000 0.887 29 E CB 0.787 30.453 29.700 -0.056 0.000 0.997 29 E HN 0.619 nan 8.360 nan 0.000 0.429 30 F N -0.707 119.219 119.950 -0.041 0.000 2.629 30 F HA 0.548 5.075 4.527 0.000 0.000 0.316 30 F C -0.422 175.351 175.800 -0.046 0.000 1.081 30 F CA -1.249 56.729 58.000 -0.036 0.000 0.954 30 F CB 1.168 40.146 39.000 -0.036 0.000 1.337 30 F HN 0.174 nan 8.300 nan 0.000 0.474 31 E N 0.568 120.861 120.200 0.155 0.000 2.221 31 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 31 E C -1.393 175.230 176.600 0.039 0.000 0.933 31 E CA -1.043 55.368 56.400 0.017 0.000 0.809 31 E CB 2.506 32.188 29.700 -0.031 0.000 1.190 31 E HN 0.662 nan 8.360 nan 0.000 0.406 32 E N 1.153 121.259 120.200 -0.157 0.000 2.266 32 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 32 E C -0.993 175.233 176.600 -0.624 0.000 0.879 32 E CA -0.731 55.431 56.400 -0.397 0.000 0.762 32 E CB 2.489 31.837 29.700 -0.586 0.000 1.199 32 E HN 0.155 nan 8.360 nan 0.000 0.422 33 K N 3.540 123.575 120.400 -0.609 0.000 2.425 33 K HA 0.289 4.609 4.320 -0.000 0.000 0.259 33 K C -1.363 175.042 176.600 -0.326 0.000 0.978 33 K CA -0.544 55.460 56.287 -0.472 0.000 0.883 33 K CB 0.466 32.715 32.500 -0.418 0.000 1.110 33 K HN 0.278 nan 8.250 nan 0.000 0.436 34 F N 4.923 124.889 119.950 0.028 0.000 2.445 34 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 34 F C 0.656 176.505 175.800 0.082 0.000 1.101 34 F CA -0.688 57.355 58.000 0.072 0.000 1.177 34 F CB 0.454 39.492 39.000 0.063 0.000 1.110 34 F HN 0.303 nan 8.300 nan 0.000 0.522 35 I N 3.301 124.054 120.570 0.306 0.000 2.421 35 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 35 I C 1.281 177.483 176.117 0.141 0.000 1.089 35 I CA 0.402 61.807 61.300 0.175 0.000 1.354 35 I CB 0.541 38.617 38.000 0.126 0.000 1.413 35 I HN 0.888 nan 8.210 nan 0.000 0.513 36 G N 4.135 112.986 108.800 0.084 0.000 2.921 36 G HA2 0.187 4.147 3.960 -0.000 0.000 0.213 36 G HA3 0.187 4.147 3.960 -0.000 0.000 0.213 36 G C 0.288 175.179 174.900 -0.016 0.000 1.143 36 G CA 0.384 45.517 45.100 0.054 0.000 0.764 36 G HN 0.622 nan 8.290 nan 0.000 0.542 37 S N -2.279 113.387 115.700 -0.057 0.000 2.615 37 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 37 S C 0.961 175.480 174.600 -0.135 0.000 1.161 37 S CA 0.234 58.381 58.200 -0.089 0.000 0.817 37 S CB 1.209 64.380 63.200 -0.049 0.000 1.131 37 S HN 0.558 nan 8.310 nan 0.000 0.467 38 A N 0.742 123.482 122.820 -0.134 0.000 1.940 38 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 38 A C 1.784 179.318 177.584 -0.083 0.000 1.176 38 A CA 2.135 54.092 52.037 -0.132 0.000 0.631 38 A CB -1.248 17.694 19.000 -0.098 0.000 0.814 38 A HN 0.870 nan 8.150 nan 0.000 0.446 39 E N 0.425 120.592 120.200 -0.055 0.000 2.110 39 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 39 E C 1.567 178.157 176.600 -0.018 0.000 0.988 39 E CA 1.306 57.688 56.400 -0.029 0.000 0.804 39 E CB -0.238 29.451 29.700 -0.019 0.000 0.745 39 E HN 0.567 nan 8.360 nan 0.000 0.458 40 D N -0.093 120.295 120.400 -0.020 0.000 2.104 40 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 40 D C 1.878 178.183 176.300 0.008 0.000 0.994 40 D CA 0.705 54.709 54.000 0.006 0.000 0.830 40 D CB -0.299 40.511 40.800 0.017 0.000 0.959 40 D HN 0.092 nan 8.370 nan 0.000 0.452 41 L N 0.675 121.877 121.223 -0.034 0.000 2.083 41 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 41 L C 2.145 179.018 176.870 0.005 0.000 1.083 41 L CA 1.888 56.715 54.840 -0.021 0.000 0.752 41 L CB -0.813 41.178 42.059 -0.115 0.000 0.899 41 L HN 0.061 nan 8.230 nan 0.000 0.433 42 G N -0.952 107.842 108.800 -0.009 0.000 2.432 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 42 G C 1.719 176.624 174.900 0.008 0.000 1.135 42 G CA 0.745 45.846 45.100 0.002 0.000 0.767 42 G HN 0.382 nan 8.290 nan 0.000 0.550 43 K N 0.046 120.453 120.400 0.011 0.000 2.001 43 K HA 0.068 4.388 4.320 -0.000 0.000 0.208 43 K C 2.552 179.161 176.600 0.014 0.000 1.048 43 K CA 0.735 57.030 56.287 0.014 0.000 0.932 43 K CB -0.311 32.202 32.500 0.021 0.000 0.715 43 K HN 0.319 nan 8.250 nan 0.000 0.437 44 L N 0.683 121.919 121.223 0.021 0.000 2.081 44 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 44 L C 2.678 179.547 176.870 -0.001 0.000 1.080 44 L CA 1.407 56.250 54.840 0.006 0.000 0.754 44 L CB -0.366 41.705 42.059 0.021 0.000 0.893 44 L HN 0.209 nan 8.230 nan 0.000 0.433 45 R N 0.029 120.538 120.500 0.015 0.000 2.073 45 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 45 R C 1.914 178.215 176.300 0.003 0.000 1.134 45 R CA 1.876 57.985 56.100 0.015 0.000 0.952 45 R CB -0.480 29.838 30.300 0.029 0.000 0.850 45 R HN 0.519 nan 8.270 nan 0.000 0.433 46 N N 0.195 118.897 118.700 0.003 0.000 2.459 46 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 46 N C 0.402 175.908 175.510 -0.006 0.000 1.046 46 N CA 0.460 53.510 53.050 -0.000 0.000 0.904 46 N CB 0.151 38.639 38.487 0.002 0.000 0.964 46 N HN 0.136 nan 8.380 nan 0.000 0.444 47 D N -0.279 120.115 120.400 -0.010 0.000 2.340 47 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 47 D C 1.292 177.576 176.300 -0.027 0.000 1.039 47 D CA 0.266 54.256 54.000 -0.015 0.000 0.866 47 D CB -0.080 40.711 40.800 -0.015 0.000 0.913 47 D HN 0.268 nan 8.370 nan 0.000 0.523 48 G N 0.523 109.305 108.800 -0.030 0.000 2.168 48 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 48 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 48 G C 1.299 176.163 174.900 -0.060 0.000 0.997 48 G CA 0.772 45.846 45.100 -0.043 0.000 0.708 48 G HN 0.325 nan 8.290 nan 0.000 0.520 49 S N -0.787 114.876 115.700 -0.062 0.000 2.489 49 S HA 0.238 4.708 4.470 -0.000 0.000 0.228 49 S C 0.937 175.483 174.600 -0.090 0.000 0.995 49 S CA 0.600 58.745 58.200 -0.091 0.000 0.934 49 S CB 0.095 63.218 63.200 -0.128 0.000 0.771 49 S HN 0.528 nan 8.310 nan 0.000 0.522 50 L N 1.437 122.623 121.223 -0.062 0.000 2.345 50 L HA 0.431 4.771 4.340 -0.000 0.000 0.274 50 L C 0.911 177.729 176.870 -0.087 0.000 0.999 50 L CA -0.254 54.563 54.840 -0.040 0.000 0.849 50 L CB 1.158 43.231 42.059 0.023 0.000 1.220 50 L HN 0.105 nan 8.230 nan 0.000 0.422 51 M N 2.580 122.072 119.600 -0.180 0.000 2.082 51 M HA -0.147 4.333 4.480 -0.000 0.000 0.258 51 M C 0.353 176.327 176.300 -0.542 0.000 1.069 51 M CA 2.362 57.402 55.300 -0.433 0.000 1.102 51 M CB 0.142 32.338 32.600 -0.673 0.000 1.336 51 M HN 0.479 nan 8.290 nan 0.000 0.404 52 F N 1.221 121.182 119.950 0.019 0.000 2.850 52 F HA 0.235 4.762 4.527 -0.000 0.000 0.306 52 F C 0.755 176.577 175.800 0.037 0.000 1.162 52 F CA -0.301 57.713 58.000 0.024 0.000 1.327 52 F CB -0.646 38.367 39.000 0.023 0.000 0.953 52 F HN 0.389 nan 8.300 nan 0.000 0.507 53 Q N -0.733 119.142 119.800 0.126 0.000 2.426 53 Q HA -0.311 4.028 4.340 -0.000 0.000 0.254 53 Q C -0.898 175.195 176.000 0.155 0.000 1.017 53 Q CA 1.152 57.022 55.803 0.112 0.000 1.083 53 Q CB -2.193 26.602 28.738 0.095 0.000 1.552 53 Q HN 0.608 nan 8.270 nan 0.000 0.532 54 Q N -0.004 119.906 119.800 0.183 0.000 2.416 54 Q HA 0.803 5.143 4.340 -0.000 0.000 0.279 54 Q C -0.224 175.906 176.000 0.216 0.000 1.101 54 Q CA -0.443 55.482 55.803 0.203 0.000 0.830 54 Q CB 2.596 31.437 28.738 0.173 0.000 1.402 54 Q HN 0.311 nan 8.270 nan 0.000 0.445 55 V N -2.517 117.558 119.914 0.268 0.000 3.103 55 V HA 0.672 4.792 4.120 -0.000 0.000 0.318 55 V C -2.600 173.703 176.094 0.348 0.000 1.114 55 V CA -2.680 59.819 62.300 0.333 0.000 1.020 55 V CB 0.827 32.926 31.823 0.460 0.000 1.085 55 V HN 0.590 nan 8.190 nan 0.000 0.446 56 P HA 0.222 nan 4.420 nan 0.000 0.265 56 P C -0.651 176.775 177.300 0.209 0.000 1.187 56 P CA 0.172 63.438 63.100 0.277 0.000 0.766 56 P CB 0.206 31.914 31.700 0.012 0.000 0.820 57 M N 2.935 122.670 119.600 0.224 0.000 2.386 57 M HA 0.385 4.865 4.480 -0.000 0.000 0.293 57 M C -1.950 174.452 176.300 0.170 0.000 1.120 57 M CA -0.882 54.502 55.300 0.141 0.000 0.909 57 M CB 2.317 34.953 32.600 0.061 0.000 1.661 57 M HN -0.008 nan 8.290 nan 0.000 0.452 58 V N 4.339 124.316 119.914 0.104 0.000 2.443 58 V HA 0.344 4.464 4.120 -0.000 0.000 0.293 58 V C -0.428 175.716 176.094 0.084 0.000 1.021 58 V CA -0.741 61.627 62.300 0.113 0.000 0.848 58 V CB 1.909 33.762 31.823 0.050 0.000 0.998 58 V HN 0.788 nan 8.190 nan 0.000 0.424 59 E N 5.206 125.488 120.200 0.138 0.000 2.166 59 E HA 0.498 4.848 4.350 -0.000 0.000 0.279 59 E C -0.659 175.986 176.600 0.074 0.000 1.095 59 E CA 0.069 56.520 56.400 0.085 0.000 0.888 59 E CB 1.547 31.325 29.700 0.129 0.000 1.041 59 E HN 0.554 nan 8.360 nan 0.000 0.414 60 I N 2.510 123.101 120.570 0.036 0.000 2.644 60 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 60 I C -1.179 174.948 176.117 0.016 0.000 1.180 60 I CA -0.502 60.834 61.300 0.061 0.000 1.040 60 I CB 1.628 39.697 38.000 0.116 0.000 1.255 60 I HN 0.360 nan 8.210 nan 0.000 0.422 61 D N 5.770 126.205 120.400 0.059 0.000 2.701 61 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 61 D C 0.976 177.273 176.300 -0.004 0.000 1.155 61 D CA 1.817 55.844 54.000 0.045 0.000 0.649 61 D CB -1.076 39.783 40.800 0.098 0.000 1.050 61 D HN 1.237 nan 8.370 nan 0.000 0.425 62 G N -1.478 107.320 108.800 -0.003 0.000 2.184 62 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 62 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 62 G C 0.381 175.257 174.900 -0.041 0.000 0.975 62 G CA 0.662 45.752 45.100 -0.016 0.000 0.642 62 G HN 0.458 nan 8.290 nan 0.000 0.536 63 M N 0.059 119.618 119.600 -0.068 0.000 2.363 63 M HA 0.425 4.905 4.480 -0.000 0.000 0.343 63 M C 0.223 176.479 176.300 -0.073 0.000 1.165 63 M CA -0.357 54.886 55.300 -0.095 0.000 1.046 63 M CB 1.679 34.176 32.600 -0.173 0.000 1.648 63 M HN -0.053 nan 8.290 nan 0.000 0.452 64 K N 2.969 123.326 120.400 -0.072 0.000 2.229 64 K HA 0.348 4.668 4.320 -0.000 0.000 0.247 64 K C -1.226 175.334 176.600 -0.066 0.000 1.117 64 K CA -0.495 55.750 56.287 -0.069 0.000 1.036 64 K CB 0.332 32.782 32.500 -0.084 0.000 1.654 64 K HN 0.398 nan 8.250 nan 0.000 0.405 65 L N 2.864 124.054 121.223 -0.055 0.000 2.305 65 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 65 L C -0.468 176.406 176.870 0.007 0.000 1.085 65 L CA -0.187 54.627 54.840 -0.043 0.000 0.813 65 L CB 1.317 43.330 42.059 -0.076 0.000 1.157 65 L HN 0.155 nan 8.230 nan 0.000 0.436 66 V N 4.164 124.100 119.914 0.036 0.000 3.074 66 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 66 V C -1.189 174.978 176.094 0.122 0.000 1.117 66 V CA -0.571 61.784 62.300 0.092 0.000 1.014 66 V CB 2.071 33.956 31.823 0.103 0.000 1.057 66 V HN 0.785 nan 8.190 nan 0.000 0.438 67 Q N 1.391 121.268 119.800 0.129 0.000 2.698 67 Q HA -0.130 4.210 4.340 -0.000 0.000 0.196 67 Q C 0.838 176.867 176.000 0.049 0.000 1.408 67 Q CA 0.856 56.712 55.803 0.089 0.000 0.519 67 Q CB -1.248 27.550 28.738 0.100 0.000 0.672 67 Q HN 1.048 nan 8.270 nan 0.000 0.319 68 T N 1.952 116.520 114.554 0.023 0.000 2.653 68 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 68 T C 1.724 176.423 174.700 -0.001 0.000 1.035 68 T CA 1.967 64.064 62.100 -0.004 0.000 1.154 68 T CB 0.014 68.866 68.868 -0.025 0.000 0.862 68 T HN 0.411 nan 8.240 nan 0.000 0.441 69 R N 0.512 121.016 120.500 0.007 0.000 2.092 69 R HA 0.056 4.396 4.340 -0.000 0.000 0.231 69 R C 2.801 179.121 176.300 0.034 0.000 1.119 69 R CA 1.148 57.254 56.100 0.011 0.000 0.970 69 R CB -0.392 29.917 30.300 0.015 0.000 0.864 69 R HN 0.386 nan 8.270 nan 0.000 0.440 70 A N 1.046 123.896 122.820 0.050 0.000 1.898 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 70 A C 2.088 179.724 177.584 0.087 0.000 1.181 70 A CA 1.175 53.256 52.037 0.073 0.000 0.620 70 A CB -0.386 18.656 19.000 0.070 0.000 0.819 70 A HN 0.171 nan 8.150 nan 0.000 0.442 71 I N -0.441 120.166 120.570 0.062 0.000 2.202 71 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 71 I C 2.416 178.582 176.117 0.081 0.000 1.091 71 I CA 1.013 62.357 61.300 0.072 0.000 1.368 71 I CB -0.426 37.593 38.000 0.031 0.000 1.058 71 I HN 0.262 nan 8.210 nan 0.000 0.410 72 L N 0.622 121.856 121.223 0.019 0.000 2.012 72 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 72 L C 2.435 179.274 176.870 -0.051 0.000 1.073 72 L CA 1.464 56.285 54.840 -0.031 0.000 0.748 72 L CB -0.803 41.214 42.059 -0.070 0.000 0.891 72 L HN 0.330 nan 8.230 nan 0.000 0.431 73 N N -0.649 118.040 118.700 -0.018 0.000 2.069 73 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 73 N C 1.709 177.283 175.510 0.106 0.000 1.031 73 N CA 1.521 54.574 53.050 0.006 0.000 0.852 73 N CB -0.587 37.997 38.487 0.161 0.000 1.018 73 N HN 0.337 nan 8.380 nan 0.000 0.423 74 Y N 1.289 121.612 120.300 0.038 0.000 2.145 74 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 74 Y C 2.203 178.125 175.900 0.035 0.000 1.145 74 Y CA 1.306 59.431 58.100 0.042 0.000 1.148 74 Y CB -0.415 38.062 38.460 0.029 0.000 0.981 74 Y HN -0.013 nan 8.280 nan 0.000 0.507 75 I N 0.017 120.625 120.570 0.063 0.000 2.226 75 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 75 I C 2.670 178.827 176.117 0.067 0.000 1.100 75 I CA 1.275 62.640 61.300 0.109 0.000 1.374 75 I CB -0.740 37.355 38.000 0.157 0.000 1.057 75 I HN 0.333 nan 8.210 nan 0.000 0.413 76 A N -0.167 122.632 122.820 -0.035 0.000 1.908 76 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 76 A C 2.486 180.072 177.584 0.004 0.000 1.181 76 A CA 2.324 54.313 52.037 -0.080 0.000 0.627 76 A CB -0.745 18.040 19.000 -0.358 0.000 0.818 76 A HN 0.383 nan 8.150 nan 0.000 0.445 77 S N -0.833 114.878 115.700 0.019 0.000 2.355 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 77 S C 2.022 176.493 174.600 -0.215 0.000 1.031 77 S CA 1.459 59.658 58.200 -0.002 0.000 0.993 77 S CB -0.225 62.986 63.200 0.017 0.000 0.859 77 S HN 0.662 nan 8.310 nan 0.000 0.453 78 K N -0.011 120.104 120.400 -0.475 0.000 2.103 78 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 78 K C 0.366 176.560 176.600 -0.676 0.000 1.048 78 K CA 1.310 57.162 56.287 -0.724 0.000 0.930 78 K CB -0.085 31.728 32.500 -1.144 0.000 0.716 78 K HN 0.414 nan 8.250 nan 0.000 0.444 79 Y N 0.316 120.538 120.300 -0.130 0.000 2.681 79 Y HA 0.278 4.827 4.550 -0.000 0.000 0.267 79 Y C -0.449 175.411 175.900 -0.066 0.000 1.166 79 Y CA -0.448 57.601 58.100 -0.085 0.000 1.209 79 Y CB -0.231 38.183 38.460 -0.077 0.000 1.161 79 Y HN 0.151 nan 8.280 nan 0.000 0.534 80 N N 0.377 119.087 118.700 0.016 0.000 2.754 80 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 80 N C -0.468 175.053 175.510 0.019 0.000 1.093 80 N CA 0.367 53.423 53.050 0.010 0.000 0.699 80 N CB -1.319 37.166 38.487 -0.003 0.000 1.016 80 N HN 0.341 nan 8.380 nan 0.000 0.552 81 L N -0.179 121.066 121.223 0.036 0.000 3.141 81 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 81 L C -0.078 176.816 176.870 0.041 0.000 1.281 81 L CA -0.118 54.727 54.840 0.008 0.000 1.037 81 L CB 0.191 42.238 42.059 -0.020 0.000 1.407 81 L HN 0.234 nan 8.230 nan 0.000 0.566 82 Y N 0.789 121.060 120.300 -0.048 0.000 2.696 82 Y HA 0.494 5.045 4.550 0.000 0.000 0.255 82 Y C 0.960 176.828 175.900 -0.053 0.000 1.103 82 Y CA -0.600 57.472 58.100 -0.048 0.000 1.126 82 Y CB 0.294 38.725 38.460 -0.049 0.000 1.197 82 Y HN 0.245 nan 8.280 nan 0.000 0.574 83 G N 1.785 110.653 108.800 0.113 0.000 2.750 83 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.228 83 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.228 83 G C 0.783 175.672 174.900 -0.018 0.000 1.367 83 G CA 0.116 45.231 45.100 0.024 0.000 0.871 83 G HN 0.456 nan 8.290 nan 0.000 0.560 84 K N -0.314 120.063 120.400 -0.038 0.000 2.354 84 K HA 0.391 4.711 4.320 -0.000 0.000 0.194 84 K C 0.404 176.966 176.600 -0.062 0.000 1.038 84 K CA 1.187 57.446 56.287 -0.046 0.000 1.052 84 K CB 0.501 32.979 32.500 -0.038 0.000 0.861 84 K HN 0.909 nan 8.250 nan 0.000 0.535 85 D N -0.932 119.421 120.400 -0.078 0.000 2.779 85 D HA 0.025 4.665 4.640 -0.000 0.000 0.331 85 D C 0.469 176.703 176.300 -0.111 0.000 1.331 85 D CA -0.812 53.136 54.000 -0.086 0.000 0.866 85 D CB 0.102 40.867 40.800 -0.059 0.000 1.409 85 D HN -0.083 nan 8.370 nan 0.000 0.486 86 I N -0.036 120.474 120.570 -0.099 0.000 2.226 86 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 86 I C 1.842 177.905 176.117 -0.089 0.000 1.100 86 I CA 1.176 62.413 61.300 -0.106 0.000 1.374 86 I CB -0.002 37.950 38.000 -0.079 0.000 1.057 86 I HN 0.351 nan 8.210 nan 0.000 0.413 87 K N 0.425 120.785 120.400 -0.066 0.000 2.062 87 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 87 K C 1.959 178.520 176.600 -0.064 0.000 1.051 87 K CA 1.409 57.664 56.287 -0.053 0.000 0.941 87 K CB -0.041 32.439 32.500 -0.034 0.000 0.719 87 K HN 0.392 nan 8.250 nan 0.000 0.440 88 E N 0.315 120.475 120.200 -0.065 0.000 2.110 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 88 E C 2.039 178.597 176.600 -0.071 0.000 0.988 88 E CA 0.947 57.308 56.400 -0.066 0.000 0.804 88 E CB 0.034 29.706 29.700 -0.046 0.000 0.745 88 E HN 0.225 nan 8.360 nan 0.000 0.458 89 R N 0.452 120.893 120.500 -0.099 0.000 2.096 89 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 89 R C 2.395 178.670 176.300 -0.040 0.000 1.127 89 R CA 1.037 57.072 56.100 -0.109 0.000 0.968 89 R CB -0.317 29.761 30.300 -0.369 0.000 0.861 89 R HN 0.099 nan 8.270 nan 0.000 0.440 90 A N 1.365 124.143 122.820 -0.070 0.000 1.908 90 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 90 A C 2.184 179.709 177.584 -0.098 0.000 1.181 90 A CA 1.178 53.183 52.037 -0.053 0.000 0.627 90 A CB -0.479 18.494 19.000 -0.045 0.000 0.818 90 A HN 0.167 nan 8.150 nan 0.000 0.445 91 L N -0.841 120.269 121.223 -0.188 0.000 2.027 91 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 91 L C 2.523 178.969 176.870 -0.705 0.000 1.074 91 L CA 1.290 55.842 54.840 -0.479 0.000 0.745 91 L CB -0.548 41.246 42.059 -0.442 0.000 0.898 91 L HN 0.357 nan 8.230 nan 0.000 0.433 92 I N -0.051 120.328 120.570 -0.319 0.000 2.208 92 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 92 I C 2.130 178.257 176.117 0.018 0.000 1.097 92 I CA 1.275 62.512 61.300 -0.105 0.000 1.363 92 I CB -0.375 37.675 38.000 0.084 0.000 1.051 92 I HN 0.270 nan 8.210 nan 0.000 0.413 93 D N 0.407 120.847 120.400 0.066 0.000 2.097 93 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 93 D C 2.089 178.452 176.300 0.105 0.000 0.989 93 D CA 1.387 55.449 54.000 0.103 0.000 0.827 93 D CB -0.257 40.611 40.800 0.113 0.000 0.966 93 D HN 0.310 nan 8.370 nan 0.000 0.456 94 M N -0.499 119.152 119.600 0.085 0.000 2.117 94 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 94 M C 1.765 178.285 176.300 0.367 0.000 1.065 94 M CA 1.359 56.765 55.300 0.176 0.000 1.114 94 M CB -0.094 32.596 32.600 0.150 0.000 1.361 94 M HN -0.053 nan 8.290 nan 0.000 0.408 95 Y N 0.973 121.390 120.300 0.195 0.000 2.114 95 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 95 Y C 3.090 179.141 175.900 0.252 0.000 1.143 95 Y CA 1.945 60.242 58.100 0.328 0.000 1.135 95 Y CB -1.910 36.716 38.460 0.277 0.000 0.980 95 Y HN 0.498 nan 8.280 nan 0.000 0.499 96 T N -2.135 112.586 114.554 0.279 0.000 2.867 96 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 96 T C 1.581 176.346 174.700 0.108 0.000 1.057 96 T CA 1.261 63.429 62.100 0.114 0.000 1.136 96 T CB -0.137 68.747 68.868 0.025 0.000 0.874 96 T HN 0.161 nan 8.240 nan 0.000 0.466 97 E N 1.423 121.709 120.200 0.142 0.000 2.106 97 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 97 E C 2.524 179.216 176.600 0.154 0.000 0.984 97 E CA 1.181 57.652 56.400 0.118 0.000 0.806 97 E CB -0.917 28.849 29.700 0.110 0.000 0.750 97 E HN 0.692 nan 8.360 nan 0.000 0.458 98 G N 1.130 110.083 108.800 0.255 0.000 2.421 98 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 98 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 98 G C 1.706 176.739 174.900 0.222 0.000 1.171 98 G CA 1.058 46.370 45.100 0.353 0.000 0.775 98 G HN 0.171 nan 8.290 nan 0.000 0.543 99 M N 0.910 120.647 119.600 0.228 0.000 2.108 99 M HA -0.012 4.468 4.480 -0.000 0.000 0.261 99 M C 2.993 179.246 176.300 -0.078 0.000 1.066 99 M CA 1.477 56.784 55.300 0.012 0.000 1.107 99 M CB -0.227 32.316 32.600 -0.095 0.000 1.356 99 M HN 0.298 nan 8.290 nan 0.000 0.406 100 A N 0.204 123.006 122.820 -0.029 0.000 1.969 100 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 100 A C 1.690 179.241 177.584 -0.056 0.000 1.169 100 A CA 1.844 53.858 52.037 -0.038 0.000 0.635 100 A CB -0.622 18.371 19.000 -0.012 0.000 0.810 100 A HN 0.378 nan 8.150 nan 0.000 0.445 101 D N -0.408 119.960 120.400 -0.054 0.000 2.117 101 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 101 D C 1.812 177.996 176.300 -0.194 0.000 0.987 101 D CA 1.178 55.139 54.000 -0.065 0.000 0.829 101 D CB -0.373 40.457 40.800 0.051 0.000 0.961 101 D HN 0.352 nan 8.370 nan 0.000 0.460 102 L N 1.086 122.043 121.223 -0.444 0.000 2.056 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 102 L C 1.772 178.531 176.870 -0.185 0.000 1.078 102 L CA 1.584 56.151 54.840 -0.455 0.000 0.749 102 L CB -0.892 40.764 42.059 -0.671 0.000 0.901 102 L HN -0.089 nan 8.230 nan 0.000 0.433 103 N N -0.415 118.208 118.700 -0.127 0.000 2.094 103 N HA -0.296 4.444 4.740 -0.000 0.000 0.191 103 N C 1.891 177.378 175.510 -0.038 0.000 1.023 103 N CA 1.684 54.712 53.050 -0.037 0.000 0.857 103 N CB -0.108 38.369 38.487 -0.016 0.000 1.013 103 N HN 0.480 nan 8.380 nan 0.000 0.426 104 E N -0.175 119.994 120.200 -0.051 0.000 2.077 104 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 104 E C 1.967 178.542 176.600 -0.041 0.000 0.989 104 E CA 1.340 57.715 56.400 -0.042 0.000 0.800 104 E CB -0.130 29.548 29.700 -0.037 0.000 0.746 104 E HN 0.453 nan 8.360 nan 0.000 0.452 105 M N -0.218 119.356 119.600 -0.045 0.000 2.065 105 M HA -0.177 4.302 4.480 -0.000 0.000 0.259 105 M C 2.255 178.535 176.300 -0.033 0.000 1.069 105 M CA 1.613 56.892 55.300 -0.033 0.000 1.110 105 M CB -0.438 32.143 32.600 -0.031 0.000 1.328 105 M HN 0.173 nan 8.290 nan 0.000 0.405 106 I N -0.047 120.499 120.570 -0.040 0.000 2.252 106 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 106 I C 2.451 178.536 176.117 -0.053 0.000 1.102 106 I CA 0.764 62.040 61.300 -0.040 0.000 1.385 106 I CB -0.508 37.473 38.000 -0.031 0.000 1.064 106 I HN 0.253 nan 8.210 nan 0.000 0.414 107 L N 0.997 122.187 121.223 -0.055 0.000 2.013 107 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 107 L C 2.010 178.856 176.870 -0.040 0.000 1.073 107 L CA 2.042 56.850 54.840 -0.053 0.000 0.753 107 L CB -0.426 41.609 42.059 -0.039 0.000 0.890 107 L HN 0.187 nan 8.230 nan 0.000 0.432 108 L N -1.285 119.915 121.223 -0.038 0.000 2.607 108 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 108 L C 2.002 178.863 176.870 -0.016 0.000 1.123 108 L CA -0.355 54.464 54.840 -0.035 0.000 0.890 108 L CB -0.185 41.846 42.059 -0.046 0.000 1.103 108 L HN 0.272 nan 8.230 nan 0.000 0.468 109 L N 1.784 122.998 121.223 -0.015 0.000 2.043 109 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 109 L C -0.466 176.408 176.870 0.007 0.000 1.075 109 L CA 2.218 57.055 54.840 -0.005 0.000 0.752 109 L CB -1.148 40.905 42.059 -0.010 0.000 0.891 109 L HN 0.148 nan 8.230 nan 0.000 0.432 110 P HA -0.120 nan 4.420 nan 0.000 0.228 110 P C 1.602 178.929 177.300 0.045 0.000 1.151 110 P CA 1.196 64.314 63.100 0.031 0.000 0.770 110 P CB -0.040 31.686 31.700 0.043 0.000 0.786 111 L N -2.462 118.786 121.223 0.042 0.000 2.509 111 L HA 0.062 4.402 4.340 -0.000 0.000 0.222 111 L C 0.725 177.618 176.870 0.038 0.000 1.123 111 L CA -0.173 54.702 54.840 0.057 0.000 0.856 111 L CB -0.627 41.461 42.059 0.049 0.000 0.985 111 L HN -0.111 nan 8.230 nan 0.000 0.456 112 C N 1.621 120.936 119.300 0.024 0.000 2.634 112 C HA 0.082 4.542 4.460 -0.000 0.000 0.418 112 C C 1.366 176.367 174.990 0.019 0.000 1.373 112 C CA -0.725 58.304 59.018 0.018 0.000 1.756 112 C CB -0.616 27.131 27.740 0.012 0.000 2.589 112 C HN 0.357 nan 8.230 nan 0.000 0.602 113 R N 3.688 124.198 120.500 0.017 0.000 2.734 113 R HA 0.048 4.388 4.340 -0.000 0.000 0.266 113 R C -1.420 174.887 176.300 0.012 0.000 1.044 113 R CA -0.591 55.518 56.100 0.014 0.000 1.128 113 R CB 0.007 30.315 30.300 0.012 0.000 1.010 113 R HN 0.512 nan 8.270 nan 0.000 0.461 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 0.189 177.493 177.300 0.008 0.000 1.150 114 P CA 1.442 64.547 63.100 0.009 0.000 0.843 114 P CB 0.211 31.915 31.700 0.007 0.000 0.787 115 E N -0.377 119.828 120.200 0.007 0.000 2.479 115 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 115 E C 1.279 177.883 176.600 0.006 0.000 1.049 115 E CA 0.281 56.685 56.400 0.006 0.000 0.870 115 E CB -0.948 28.755 29.700 0.005 0.000 0.944 115 E HN 0.505 nan 8.360 nan 0.000 0.492 116 E N 0.709 120.913 120.200 0.007 0.000 2.473 116 E HA 0.104 4.454 4.350 -0.000 0.000 0.204 116 E C 1.739 178.343 176.600 0.006 0.000 0.994 116 E CA -0.251 56.153 56.400 0.007 0.000 0.945 116 E CB 0.023 29.727 29.700 0.007 0.000 0.990 116 E HN 0.078 nan 8.360 nan 0.000 0.493 117 K N 1.070 121.475 120.400 0.007 0.000 2.097 117 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 117 K C 0.991 177.594 176.600 0.006 0.000 1.050 117 K CA 1.761 58.052 56.287 0.007 0.000 0.938 117 K CB 0.102 32.608 32.500 0.008 0.000 0.718 117 K HN 0.018 nan 8.250 nan 0.000 0.442 118 D N 0.424 120.827 120.400 0.006 0.000 2.097 118 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 118 D C 1.738 178.041 176.300 0.004 0.000 0.989 118 D CA 1.413 55.416 54.000 0.005 0.000 0.827 118 D CB -0.230 40.574 40.800 0.006 0.000 0.966 118 D HN 0.300 nan 8.370 nan 0.000 0.456 119 A N 0.582 123.404 122.820 0.004 0.000 1.902 119 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 119 A C 2.072 179.658 177.584 0.003 0.000 1.181 119 A CA 1.872 53.912 52.037 0.004 0.000 0.623 119 A CB -0.427 18.575 19.000 0.004 0.000 0.818 119 A HN 0.048 nan 8.150 nan 0.000 0.443 120 K N 0.283 120.686 120.400 0.004 0.000 2.057 120 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 120 K C 1.598 178.199 176.600 0.001 0.000 1.049 120 K CA 1.538 57.827 56.287 0.003 0.000 0.931 120 K CB -0.623 31.879 32.500 0.002 0.000 0.714 120 K HN 0.546 nan 8.250 nan 0.000 0.440 121 I N 0.162 120.732 120.570 0.001 0.000 2.179 121 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 121 I C 2.221 178.337 176.117 -0.001 0.000 1.088 121 I CA 1.364 62.664 61.300 -0.000 0.000 1.357 121 I CB -0.427 37.575 38.000 0.003 0.000 1.051 121 I HN 0.191 nan 8.210 nan 0.000 0.409 122 A N 0.579 123.400 122.820 0.001 0.000 1.933 122 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 122 A C 2.243 179.827 177.584 -0.001 0.000 1.175 122 A CA 1.516 53.553 52.037 0.000 0.000 0.628 122 A CB -0.756 18.245 19.000 0.002 0.000 0.814 122 A HN 0.387 nan 8.150 nan 0.000 0.444 123 L N 0.017 121.240 121.223 0.001 0.000 1.994 123 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 123 L C 2.249 179.123 176.870 0.006 0.000 1.071 123 L CA 1.861 56.704 54.840 0.005 0.000 0.745 123 L CB -0.542 41.522 42.059 0.008 0.000 0.892 123 L HN 0.427 nan 8.230 nan 0.000 0.431 124 I N -0.446 120.124 120.570 0.000 0.000 2.151 124 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 124 I C 2.491 178.589 176.117 -0.032 0.000 1.080 124 I CA 1.642 62.935 61.300 -0.011 0.000 1.339 124 I CB -0.400 37.588 38.000 -0.020 0.000 1.039 124 I HN 0.281 nan 8.210 nan 0.000 0.409 125 K N 0.041 120.424 120.400 -0.029 0.000 2.057 125 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 125 K C 2.162 178.739 176.600 -0.037 0.000 1.049 125 K CA 1.277 57.539 56.287 -0.040 0.000 0.931 125 K CB -0.217 32.273 32.500 -0.017 0.000 0.714 125 K HN 0.311 nan 8.250 nan 0.000 0.440 126 E N 1.358 121.548 120.200 -0.017 0.000 2.028 126 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 126 E C 1.766 178.356 176.600 -0.016 0.000 0.988 126 E CA 1.276 57.670 56.400 -0.010 0.000 0.799 126 E CB 0.227 29.924 29.700 -0.005 0.000 0.755 126 E HN 0.032 nan 8.360 nan 0.000 0.447 127 K N 0.177 120.577 120.400 0.000 0.000 2.097 127 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 127 K C 2.230 178.860 176.600 0.049 0.000 1.049 127 K CA 1.283 57.588 56.287 0.030 0.000 0.933 127 K CB -0.885 31.693 32.500 0.131 0.000 0.717 127 K HN 0.177 nan 8.250 nan 0.000 0.442 128 T N 1.606 116.133 114.554 -0.045 0.000 2.684 128 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 128 T C 1.821 176.306 174.700 -0.359 0.000 1.036 128 T CA 1.668 63.580 62.100 -0.312 0.000 1.148 128 T CB -0.040 68.503 68.868 -0.542 0.000 0.863 128 T HN 0.295 nan 8.240 nan 0.000 0.436 129 K N 0.984 121.300 120.400 -0.139 0.000 2.243 129 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 129 K C 2.644 179.330 176.600 0.142 0.000 1.051 129 K CA 1.110 57.448 56.287 0.085 0.000 0.970 129 K CB 0.097 32.687 32.500 0.149 0.000 0.755 129 K HN 0.378 nan 8.250 nan 0.000 0.465 130 S N -0.040 115.675 115.700 0.024 0.000 2.475 130 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 130 S C 1.961 176.514 174.600 -0.079 0.000 1.042 130 S CA -0.032 58.168 58.200 0.001 0.000 0.935 130 S CB 0.283 63.469 63.200 -0.023 0.000 0.801 130 S HN 0.113 nan 8.310 nan 0.000 0.509 131 R N -0.663 119.734 120.500 -0.171 0.000 2.107 131 R HA 0.396 4.736 4.340 -0.000 0.000 0.195 131 R C 1.634 177.663 176.300 -0.451 0.000 1.214 131 R CA 0.538 56.404 56.100 -0.390 0.000 1.129 131 R CB -0.482 29.433 30.300 -0.643 0.000 1.045 131 R HN 0.363 nan 8.270 nan 0.000 0.489 132 Y N -0.855 119.376 120.300 -0.116 0.000 2.262 132 Y HA 0.098 4.648 4.550 0.000 0.000 0.295 132 Y C 1.800 177.706 175.900 0.009 0.000 1.121 132 Y CA 0.740 58.785 58.100 -0.091 0.000 1.144 132 Y CB -0.147 38.351 38.460 0.064 0.000 1.043 132 Y HN 0.012 nan 8.280 nan 0.000 0.528 133 F N 0.089 119.929 119.950 -0.183 0.000 2.163 133 F HA 0.004 4.530 4.527 -0.000 0.000 0.297 133 F C -0.587 174.911 175.800 -0.502 0.000 1.094 133 F CA 0.060 57.731 58.000 -0.547 0.000 1.290 133 F CB -2.231 35.960 39.000 -1.348 0.000 1.017 133 F HN 0.036 nan 8.300 nan 0.000 0.483 134 P HA -0.136 nan 4.420 nan 0.000 0.216 134 P C 1.594 178.857 177.300 -0.061 0.000 1.150 134 P CA 2.162 65.334 63.100 0.119 0.000 0.837 134 P CB -0.145 31.628 31.700 0.122 0.000 0.786 135 A N -1.362 121.319 122.820 -0.233 0.000 1.902 135 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 135 A C 1.830 179.134 177.584 -0.467 0.000 1.181 135 A CA 1.482 53.273 52.037 -0.410 0.000 0.623 135 A CB -1.672 16.948 19.000 -0.633 0.000 0.818 135 A HN 0.080 nan 8.150 nan 0.000 0.443 136 F N -0.379 119.485 119.950 -0.143 0.000 2.234 136 F HA 0.053 4.580 4.527 0.000 0.000 0.296 136 F C 2.227 177.917 175.800 -0.184 0.000 1.089 136 F CA 1.119 58.991 58.000 -0.214 0.000 1.343 136 F CB -0.731 38.141 39.000 -0.213 0.000 1.040 136 F HN 0.282 nan 8.300 nan 0.000 0.498 137 E N 1.216 121.423 120.200 0.012 0.000 2.058 137 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 137 E C 2.231 178.823 176.600 -0.014 0.000 0.997 137 E CA 1.806 58.227 56.400 0.035 0.000 0.801 137 E CB -0.215 29.607 29.700 0.203 0.000 0.746 137 E HN 0.287 nan 8.360 nan 0.000 0.450 138 K N -0.290 120.090 120.400 -0.033 0.000 2.044 138 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 138 K C 2.005 178.539 176.600 -0.109 0.000 1.049 138 K CA 1.795 58.044 56.287 -0.062 0.000 0.927 138 K CB -0.252 32.207 32.500 -0.069 0.000 0.713 138 K HN 0.097 nan 8.250 nan 0.000 0.443 139 V N 1.662 121.494 119.914 -0.136 0.000 2.287 139 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 139 V C 2.352 178.211 176.094 -0.392 0.000 1.053 139 V CA 1.866 64.063 62.300 -0.171 0.000 1.027 139 V CB -0.393 31.340 31.823 -0.149 0.000 0.646 139 V HN 0.340 nan 8.190 nan 0.000 0.447 140 L N -0.410 120.648 121.223 -0.275 0.000 2.141 140 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 140 L C 2.572 179.270 176.870 -0.286 0.000 1.094 140 L CA 1.426 56.080 54.840 -0.310 0.000 0.763 140 L CB -0.484 41.517 42.059 -0.097 0.000 0.908 140 L HN 0.373 nan 8.230 nan 0.000 0.437 141 Q N 0.311 120.002 119.800 -0.183 0.000 2.083 141 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 141 Q C 2.356 178.288 176.000 -0.114 0.000 0.969 141 Q CA 2.029 57.767 55.803 -0.108 0.000 0.838 141 Q CB -0.204 28.500 28.738 -0.056 0.000 0.900 141 Q HN 0.505 nan 8.270 nan 0.000 0.436 142 S N -0.139 115.470 115.700 -0.152 0.000 2.383 142 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 142 S C 1.553 176.148 174.600 -0.008 0.000 1.030 142 S CA 1.486 59.641 58.200 -0.075 0.000 1.002 142 S CB -0.716 62.455 63.200 -0.050 0.000 0.829 142 S HN 0.820 nan 8.310 nan 0.000 0.467 143 H N -1.355 117.741 119.070 0.044 0.000 2.827 143 H HA 0.544 5.100 4.556 -0.000 0.000 0.269 143 H C 1.511 176.860 175.328 0.035 0.000 1.031 143 H CA -0.229 55.846 56.048 0.045 0.000 1.202 143 H CB -0.634 29.166 29.762 0.064 0.000 1.511 143 H HN 0.436 nan 8.280 nan 0.000 0.517 144 G N 0.475 109.364 108.800 0.148 0.000 2.200 144 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 144 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 144 G C 0.126 175.146 174.900 0.200 0.000 0.993 144 G CA 0.815 45.994 45.100 0.132 0.000 0.701 144 G HN 0.620 nan 8.290 nan 0.000 0.524 145 Q N -0.882 119.184 119.800 0.443 0.000 2.199 145 Q HA 0.415 4.755 4.340 -0.000 0.000 0.232 145 Q C 0.677 176.747 176.000 0.116 0.000 0.969 145 Q CA -0.634 55.281 55.803 0.188 0.000 0.925 145 Q CB 0.630 29.355 28.738 -0.022 0.000 1.198 145 Q HN 0.106 nan 8.270 nan 0.000 0.494 146 D N -0.593 119.780 120.400 -0.046 0.000 2.277 146 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 146 D C -0.406 175.591 176.300 -0.504 0.000 0.962 146 D CA 1.277 55.088 54.000 -0.315 0.000 0.865 146 D CB 0.264 40.762 40.800 -0.504 0.000 0.939 146 D HN 0.284 nan 8.370 nan 0.000 0.510 147 Y N -0.867 119.473 120.300 0.067 0.000 2.562 147 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 147 Y C 1.276 177.255 175.900 0.131 0.000 1.025 147 Y CA -0.888 57.252 58.100 0.067 0.000 1.082 147 Y CB 1.289 39.763 38.460 0.023 0.000 1.264 147 Y HN -0.372 nan 8.280 nan 0.000 0.478 148 L N 0.519 121.942 121.223 0.334 0.000 2.046 148 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 148 L C -0.187 176.940 176.870 0.429 0.000 1.077 148 L CA 1.044 56.137 54.840 0.422 0.000 0.747 148 L CB -0.184 42.099 42.059 0.373 0.000 0.896 148 L HN 0.309 nan 8.230 nan 0.000 0.432 149 V N -0.917 119.139 119.914 0.237 0.000 2.638 149 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 149 V C 0.696 176.804 176.094 0.023 0.000 1.052 149 V CA -0.232 62.138 62.300 0.117 0.000 0.885 149 V CB 1.279 33.146 31.823 0.074 0.000 0.999 149 V HN 0.390 nan 8.190 nan 0.000 0.424 150 G N 4.299 113.083 108.800 -0.026 0.000 2.166 150 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 150 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 150 G C 0.628 175.505 174.900 -0.039 0.000 0.986 150 G CA 0.750 45.828 45.100 -0.037 0.000 0.683 150 G HN 1.318 nan 8.290 nan 0.000 0.527 151 N N -1.167 117.511 118.700 -0.038 0.000 2.710 151 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 151 N C 0.030 175.585 175.510 0.075 0.000 1.059 151 N CA 2.250 55.337 53.050 0.062 0.000 0.720 151 N CB -0.737 37.765 38.487 0.025 0.000 0.983 151 N HN 1.089 nan 8.380 nan 0.000 0.544 152 K N -0.003 120.343 120.400 -0.091 0.000 2.525 152 K HA 0.348 4.668 4.320 -0.000 0.000 0.254 152 K C -0.788 175.426 176.600 -0.644 0.000 0.934 152 K CA -0.894 55.157 56.287 -0.395 0.000 0.802 152 K CB 1.021 33.404 32.500 -0.195 0.000 1.295 152 K HN 0.044 nan 8.250 nan 0.000 0.433 153 L N 3.297 123.879 121.223 -1.069 0.000 2.640 153 L HA 0.042 4.382 4.340 -0.000 0.000 0.280 153 L C -0.474 176.251 176.870 -0.242 0.000 1.229 153 L CA 1.348 55.795 54.840 -0.656 0.000 0.919 153 L CB 0.161 41.965 42.059 -0.425 0.000 1.168 153 L HN 0.733 nan 8.230 nan 0.000 0.496 154 S N 4.155 119.797 115.700 -0.096 0.000 2.697 154 S HA 0.571 5.041 4.470 -0.000 0.000 0.289 154 S C 0.807 175.390 174.600 -0.029 0.000 1.149 154 S CA -0.373 57.803 58.200 -0.041 0.000 0.850 154 S CB 1.269 64.469 63.200 -0.000 0.000 1.151 154 S HN 0.757 nan 8.310 nan 0.000 0.491 155 R N 0.311 120.774 120.500 -0.061 0.000 2.159 155 R HA 0.020 4.360 4.340 -0.000 0.000 0.237 155 R C 1.963 178.219 176.300 -0.074 0.000 1.131 155 R CA 1.442 57.487 56.100 -0.093 0.000 0.982 155 R CB -1.103 29.087 30.300 -0.183 0.000 0.868 155 R HN 0.628 nan 8.270 nan 0.000 0.453 156 A N 2.181 124.984 122.820 -0.028 0.000 1.902 156 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 156 A C 1.645 179.203 177.584 -0.043 0.000 1.181 156 A CA 1.700 53.737 52.037 0.000 0.000 0.623 156 A CB -0.393 18.688 19.000 0.135 0.000 0.818 156 A HN 0.377 nan 8.150 nan 0.000 0.443 157 D N 0.162 120.572 120.400 0.015 0.000 2.117 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 157 D C 1.908 178.192 176.300 -0.027 0.000 0.987 157 D CA 1.204 55.218 54.000 0.023 0.000 0.829 157 D CB -0.276 40.621 40.800 0.162 0.000 0.961 157 D HN 0.331 nan 8.370 nan 0.000 0.460 158 I N 0.983 121.543 120.570 -0.017 0.000 2.202 158 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 158 I C 2.649 178.650 176.117 -0.193 0.000 1.091 158 I CA 0.801 62.092 61.300 -0.015 0.000 1.368 158 I CB -1.394 36.621 38.000 0.026 0.000 1.058 158 I HN -0.069 nan 8.210 nan 0.000 0.410 159 S N 0.903 116.479 115.700 -0.207 0.000 2.359 159 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 159 S C 2.039 176.418 174.600 -0.369 0.000 1.035 159 S CA 1.438 59.463 58.200 -0.293 0.000 1.018 159 S CB -0.375 62.702 63.200 -0.206 0.000 0.876 159 S HN 0.337 nan 8.310 nan 0.000 0.448 160 L N 1.482 122.504 121.223 -0.335 0.000 2.056 160 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 160 L C 2.318 178.982 176.870 -0.344 0.000 1.078 160 L CA 1.559 56.161 54.840 -0.397 0.000 0.749 160 L CB -0.844 40.928 42.059 -0.478 0.000 0.901 160 L HN 0.219 nan 8.230 nan 0.000 0.433 161 V N -0.060 119.686 119.914 -0.279 0.000 2.295 161 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 161 V C 2.600 178.523 176.094 -0.285 0.000 1.049 161 V CA 1.961 64.153 62.300 -0.179 0.000 1.024 161 V CB -0.633 31.210 31.823 0.034 0.000 0.648 161 V HN 0.608 nan 8.190 nan 0.000 0.447 162 E N -0.130 119.571 120.200 -0.832 0.000 2.070 162 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 162 E C 2.210 178.245 176.600 -0.942 0.000 1.004 162 E CA 1.970 57.533 56.400 -1.396 0.000 0.805 162 E CB -0.181 28.318 29.700 -2.001 0.000 0.744 162 E HN 0.438 nan 8.360 nan 0.000 0.451 163 L N 0.956 121.822 121.223 -0.596 0.000 2.046 163 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 163 L C 2.283 179.089 176.870 -0.106 0.000 1.077 163 L CA 1.427 56.095 54.840 -0.287 0.000 0.747 163 L CB -0.349 41.604 42.059 -0.177 0.000 0.896 163 L HN 0.223 nan 8.230 nan 0.000 0.432 164 L N -2.094 119.039 121.223 -0.150 0.000 2.083 164 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 164 L C 2.430 179.241 176.870 -0.098 0.000 1.083 164 L CA 1.317 56.094 54.840 -0.105 0.000 0.752 164 L CB -0.768 41.132 42.059 -0.265 0.000 0.899 164 L HN 0.260 nan 8.230 nan 0.000 0.433 165 Y N -1.394 118.856 120.300 -0.083 0.000 2.242 165 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 165 Y C 2.497 178.491 175.900 0.156 0.000 1.137 165 Y CA 1.349 59.463 58.100 0.024 0.000 1.181 165 Y CB -0.396 38.090 38.460 0.043 0.000 0.989 165 Y HN 0.059 nan 8.280 nan 0.000 0.527 166 Y N -1.373 119.027 120.300 0.166 0.000 2.200 166 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 166 Y C 2.538 178.484 175.900 0.077 0.000 1.137 166 Y CA 0.399 58.560 58.100 0.103 0.000 1.163 166 Y CB -1.242 37.244 38.460 0.042 0.000 0.988 166 Y HN -0.107 nan 8.280 nan 0.000 0.518 167 V N 0.219 120.277 119.914 0.239 0.000 2.343 167 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 167 V C 2.351 178.528 176.094 0.138 0.000 1.051 167 V CA 2.111 64.504 62.300 0.155 0.000 1.036 167 V CB -0.583 31.352 31.823 0.187 0.000 0.654 167 V HN 0.378 nan 8.190 nan 0.000 0.451 168 E N 0.221 120.507 120.200 0.143 0.000 2.097 168 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 168 E C 2.148 178.824 176.600 0.127 0.000 1.000 168 E CA 1.855 58.325 56.400 0.116 0.000 0.804 168 E CB -0.118 29.628 29.700 0.077 0.000 0.740 168 E HN 0.717 nan 8.360 nan 0.000 0.454 169 E N 0.037 120.336 120.200 0.166 0.000 2.118 169 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 169 E C 2.115 178.771 176.600 0.094 0.000 0.992 169 E CA 1.029 57.513 56.400 0.141 0.000 0.804 169 E CB -0.071 29.729 29.700 0.167 0.000 0.741 169 E HN 0.242 nan 8.360 nan 0.000 0.458 170 L N 0.605 121.879 121.223 0.086 0.000 2.049 170 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 170 L C 0.156 177.055 176.870 0.049 0.000 1.074 170 L CA 1.425 56.297 54.840 0.055 0.000 0.749 170 L CB 0.589 42.673 42.059 0.041 0.000 0.907 170 L HN -0.093 nan 8.230 nan 0.000 0.439 171 D N -1.902 118.532 120.400 0.057 0.000 2.333 171 D HA 0.099 4.739 4.640 -0.000 0.000 0.225 171 D C 0.555 176.897 176.300 0.070 0.000 1.345 171 D CA 0.611 54.643 54.000 0.053 0.000 0.971 171 D CB 1.034 41.856 40.800 0.037 0.000 1.451 171 D HN 0.190 nan 8.370 nan 0.000 0.561 172 S N 1.285 117.027 115.700 0.070 0.000 2.537 172 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 172 S C 1.582 176.232 174.600 0.084 0.000 0.981 172 S CA 1.150 59.395 58.200 0.076 0.000 0.948 172 S CB -0.200 63.038 63.200 0.063 0.000 0.759 172 S HN 0.361 nan 8.310 nan 0.000 0.531 173 S N 1.011 116.760 115.700 0.081 0.000 2.558 173 S HA 0.257 4.727 4.470 -0.000 0.000 0.217 173 S C 1.564 176.242 174.600 0.130 0.000 0.975 173 S CA -0.169 58.083 58.200 0.086 0.000 0.912 173 S CB -0.668 62.568 63.200 0.060 0.000 0.776 173 S HN 0.522 nan 8.310 nan 0.000 0.526 174 L N 0.543 121.856 121.223 0.150 0.000 2.201 174 L HA 0.204 4.544 4.340 -0.000 0.000 0.212 174 L C 2.285 179.428 176.870 0.454 0.000 1.105 174 L CA 1.030 55.986 54.840 0.193 0.000 0.775 174 L CB -0.330 41.757 42.059 0.047 0.000 0.913 174 L HN 0.379 nan 8.230 nan 0.000 0.440 175 I N -0.729 120.118 120.570 0.462 0.000 3.793 175 I HA -0.123 4.046 4.170 -0.000 0.000 0.315 175 I C 2.253 178.605 176.117 0.391 0.000 1.275 175 I CA 0.298 61.925 61.300 0.546 0.000 1.214 175 I CB 0.144 38.300 38.000 0.260 0.000 1.018 175 I HN 0.235 nan 8.210 nan 0.000 0.439 176 S N 0.672 116.516 115.700 0.239 0.000 2.382 176 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 176 S C 1.401 175.997 174.600 -0.007 0.000 1.027 176 S CA 1.083 59.337 58.200 0.090 0.000 0.991 176 S CB -0.457 62.775 63.200 0.053 0.000 0.823 176 S HN 0.470 nan 8.310 nan 0.000 0.469 177 N N 0.863 119.480 118.700 -0.139 0.000 2.313 177 N HA 0.261 5.001 4.740 -0.000 0.000 0.207 177 N C -1.192 173.905 175.510 -0.689 0.000 1.141 177 N CA 0.124 52.915 53.050 -0.432 0.000 0.830 177 N CB -0.096 38.054 38.487 -0.563 0.000 1.008 177 N HN 0.440 nan 8.380 nan 0.000 0.481 178 F N 0.489 120.455 119.950 0.026 0.000 2.660 178 F HA 0.352 4.878 4.527 -0.000 0.000 0.352 178 F C -1.597 174.170 175.800 -0.054 0.000 1.257 178 F CA -1.927 56.065 58.000 -0.014 0.000 1.200 178 F CB 1.867 40.853 39.000 -0.025 0.000 1.473 178 F HN -0.135 nan 8.300 nan 0.000 0.561 179 P HA -0.086 nan 4.420 nan 0.000 0.223 179 P C 1.401 178.704 177.300 0.004 0.000 1.151 179 P CA 1.193 64.303 63.100 0.016 0.000 0.787 179 P CB 0.575 32.270 31.700 -0.008 0.000 0.788 180 L N -1.336 119.895 121.223 0.013 0.000 2.209 180 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 180 L C 2.697 179.536 176.870 -0.051 0.000 1.094 180 L CA 0.696 55.526 54.840 -0.017 0.000 0.790 180 L CB -0.822 41.228 42.059 -0.014 0.000 0.932 180 L HN -0.129 nan 8.230 nan 0.000 0.447 181 L N -0.242 120.941 121.223 -0.067 0.000 2.093 181 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 181 L C 2.602 179.378 176.870 -0.156 0.000 1.085 181 L CA 1.236 55.969 54.840 -0.178 0.000 0.755 181 L CB -0.419 41.420 42.059 -0.366 0.000 0.904 181 L HN 0.193 nan 8.230 nan 0.000 0.435 182 K N 0.171 120.518 120.400 -0.088 0.000 2.026 182 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 182 K C 2.248 178.808 176.600 -0.067 0.000 1.048 182 K CA 1.490 57.733 56.287 -0.072 0.000 0.929 182 K CB -0.259 32.224 32.500 -0.028 0.000 0.713 182 K HN 0.285 nan 8.250 nan 0.000 0.439 183 A N 1.319 124.106 122.820 -0.055 0.000 1.898 183 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 183 A C 2.089 179.635 177.584 -0.063 0.000 1.181 183 A CA 1.023 53.030 52.037 -0.049 0.000 0.620 183 A CB -0.504 18.471 19.000 -0.042 0.000 0.819 183 A HN 0.235 nan 8.150 nan 0.000 0.442 184 L N 0.114 121.289 121.223 -0.081 0.000 2.042 184 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 184 L C 2.293 179.125 176.870 -0.064 0.000 1.076 184 L CA 2.603 57.390 54.840 -0.089 0.000 0.749 184 L CB -0.509 41.489 42.059 -0.102 0.000 0.893 184 L HN 0.452 nan 8.230 nan 0.000 0.432 185 K N -1.423 118.927 120.400 -0.083 0.000 2.032 185 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 185 K C 1.906 178.511 176.600 0.009 0.000 1.048 185 K CA 2.032 58.278 56.287 -0.067 0.000 0.927 185 K CB -0.236 32.157 32.500 -0.178 0.000 0.712 185 K HN 0.417 nan 8.250 nan 0.000 0.441 186 T N 0.615 115.164 114.554 -0.009 0.000 2.674 186 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 186 T C 1.881 176.601 174.700 0.033 0.000 1.039 186 T CA 1.378 63.491 62.100 0.022 0.000 1.150 186 T CB -0.204 68.665 68.868 0.002 0.000 0.864 186 T HN 0.309 nan 8.240 nan 0.000 0.427 187 R N 0.297 120.799 120.500 0.002 0.000 2.097 187 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 187 R C 2.366 178.691 176.300 0.040 0.000 1.135 187 R CA 1.541 57.637 56.100 -0.007 0.000 0.934 187 R CB -0.369 29.883 30.300 -0.079 0.000 0.846 187 R HN 0.270 nan 8.270 nan 0.000 0.431 188 I N 0.554 121.161 120.570 0.061 0.000 2.286 188 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 188 I C 2.162 178.374 176.117 0.158 0.000 1.115 188 I CA 1.336 62.713 61.300 0.129 0.000 1.392 188 I CB -1.192 36.896 38.000 0.146 0.000 1.065 188 I HN 0.148 nan 8.210 nan 0.000 0.418 189 S N 1.321 117.127 115.700 0.176 0.000 2.419 189 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 189 S C 1.603 176.275 174.600 0.121 0.000 1.016 189 S CA 0.981 59.300 58.200 0.198 0.000 0.974 189 S CB -0.257 63.100 63.200 0.263 0.000 0.786 189 S HN 0.471 nan 8.310 nan 0.000 0.492 190 N N 0.895 119.650 118.700 0.092 0.000 2.422 190 N HA 0.176 4.916 4.740 -0.000 0.000 0.181 190 N C 0.050 175.596 175.510 0.060 0.000 1.080 190 N CA 0.115 53.204 53.050 0.064 0.000 0.893 190 N CB -0.220 38.297 38.487 0.049 0.000 0.973 190 N HN 0.381 nan 8.380 nan 0.000 0.456 191 L N 1.963 123.231 121.223 0.075 0.000 2.499 191 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 191 L C -0.992 175.906 176.870 0.046 0.000 1.195 191 L CA -1.133 53.749 54.840 0.069 0.000 0.882 191 L CB 0.469 42.584 42.059 0.093 0.000 1.133 191 L HN -0.097 nan 8.230 nan 0.000 0.483 192 P HA -0.225 nan 4.420 nan 0.000 0.216 192 P C 1.531 178.835 177.300 0.006 0.000 1.157 192 P CA 1.852 64.961 63.100 0.016 0.000 0.880 192 P CB 0.014 31.721 31.700 0.011 0.000 0.791 193 T N -3.731 110.825 114.554 0.002 0.000 2.857 193 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 193 T C 1.809 176.501 174.700 -0.013 0.000 1.048 193 T CA 1.164 63.255 62.100 -0.016 0.000 1.139 193 T CB -1.392 67.454 68.868 -0.037 0.000 0.874 193 T HN -0.104 nan 8.240 nan 0.000 0.455 194 V N 2.004 121.921 119.914 0.006 0.000 2.379 194 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 194 V C 2.766 178.870 176.094 0.017 0.000 1.044 194 V CA 1.802 64.112 62.300 0.016 0.000 1.036 194 V CB -0.757 31.122 31.823 0.094 0.000 0.664 194 V HN 0.506 nan 8.190 nan 0.000 0.453 195 K N 0.942 121.357 120.400 0.025 0.000 2.059 195 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 195 K C 2.247 178.836 176.600 -0.020 0.000 1.050 195 K CA 2.331 58.624 56.287 0.010 0.000 0.927 195 K CB -0.240 32.271 32.500 0.018 0.000 0.714 195 K HN 0.429 nan 8.250 nan 0.000 0.447 196 K N -0.522 119.871 120.400 -0.012 0.000 2.057 196 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 196 K C 2.010 178.588 176.600 -0.038 0.000 1.050 196 K CA 1.359 57.631 56.287 -0.025 0.000 0.935 196 K CB -0.254 32.236 32.500 -0.015 0.000 0.715 196 K HN 0.185 nan 8.250 nan 0.000 0.439 197 F N 1.446 121.269 119.950 -0.210 0.000 2.234 197 F HA -0.041 4.486 4.527 0.000 0.000 0.299 197 F C 1.481 177.065 175.800 -0.359 0.000 1.087 197 F CA 1.087 58.901 58.000 -0.310 0.000 1.340 197 F CB 0.098 38.834 39.000 -0.441 0.000 1.031 197 F HN -0.020 nan 8.300 nan 0.000 0.500 198 L N -0.544 120.514 121.223 -0.275 0.000 2.492 198 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 198 L C 0.907 177.629 176.870 -0.247 0.000 1.132 198 L CA 0.198 54.836 54.840 -0.336 0.000 0.850 198 L CB -0.424 41.498 42.059 -0.228 0.000 0.966 198 L HN 0.074 nan 8.230 nan 0.000 0.454 199 Q N 0.291 119.977 119.800 -0.190 0.000 2.317 199 Q HA 0.226 4.566 4.340 -0.000 0.000 0.229 199 Q C -2.019 173.883 176.000 -0.163 0.000 0.984 199 Q CA -1.918 53.803 55.803 -0.136 0.000 0.911 199 Q CB 0.689 29.372 28.738 -0.091 0.000 1.217 199 Q HN -0.083 nan 8.270 nan 0.000 0.501 200 P HA -0.051 nan 4.420 nan 0.000 0.269 200 P C 0.251 177.482 177.300 -0.116 0.000 1.217 200 P CA 0.788 63.820 63.100 -0.113 0.000 0.783 200 P CB 0.361 32.017 31.700 -0.075 0.000 0.898 201 G N 0.320 109.052 108.800 -0.113 0.000 2.184 201 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 201 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 201 G C 0.402 175.231 174.900 -0.120 0.000 0.975 201 G CA 0.508 45.548 45.100 -0.099 0.000 0.642 201 G HN 0.934 nan 8.290 nan 0.000 0.536 202 S N 0.019 115.612 115.700 -0.177 0.000 2.645 202 S HA 0.627 5.097 4.470 -0.000 0.000 0.266 202 S C -0.984 173.500 174.600 -0.192 0.000 1.258 202 S CA -0.458 57.620 58.200 -0.203 0.000 0.990 202 S CB 1.668 64.676 63.200 -0.322 0.000 0.967 202 S HN -0.001 nan 8.310 nan 0.000 0.556 203 P HA 0.107 nan 4.420 nan 0.000 0.244 203 P C 0.231 177.528 177.300 -0.005 0.000 1.211 203 P CA 0.102 63.234 63.100 0.054 0.000 0.760 203 P CB -0.032 31.809 31.700 0.236 0.000 0.961 204 R N 0.981 121.196 120.500 -0.475 0.000 2.623 204 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 204 R C -0.072 176.111 176.300 -0.195 0.000 1.043 204 R CA 0.275 56.019 56.100 -0.593 0.000 1.083 204 R CB 0.280 29.864 30.300 -1.192 0.000 0.974 204 R HN -0.174 nan 8.270 nan 0.000 0.436 205 K N 4.469 124.855 120.400 -0.024 0.000 2.156 205 K HA 0.457 4.777 4.320 -0.000 0.000 0.250 205 K C -2.319 174.300 176.600 0.032 0.000 0.955 205 K CA -1.900 54.393 56.287 0.009 0.000 0.855 205 K CB 1.519 34.048 32.500 0.048 0.000 1.101 205 K HN 0.406 nan 8.250 nan 0.000 0.434 206 P HA 0.276 nan 4.420 nan 0.000 0.276 206 P C -2.596 174.730 177.300 0.044 0.000 1.252 206 P CA -1.668 61.448 63.100 0.027 0.000 0.802 206 P CB 0.010 31.715 31.700 0.008 0.000 1.035 207 P HA 0.037 nan 4.420 nan 0.000 0.265 207 P C -0.266 177.056 177.300 0.036 0.000 1.193 207 P CA 0.408 63.519 63.100 0.018 0.000 0.765 207 P CB -0.022 31.693 31.700 0.025 0.000 0.823 208 A N 3.103 125.947 122.820 0.040 0.000 2.492 208 A HA 0.282 4.602 4.320 -0.000 0.000 0.254 208 A C 0.510 178.128 177.584 0.057 0.000 1.091 208 A CA 0.003 52.089 52.037 0.081 0.000 0.768 208 A CB -0.432 18.629 19.000 0.101 0.000 1.028 208 A HN 0.600 nan 8.150 nan 0.000 0.498 209 D N 1.739 122.176 120.400 0.062 0.000 2.569 209 D HA 0.557 5.197 4.640 -0.000 0.000 0.266 209 D C 1.029 177.354 176.300 0.042 0.000 1.164 209 D CA -0.037 53.989 54.000 0.044 0.000 1.071 209 D CB 0.775 41.596 40.800 0.035 0.000 1.183 209 D HN 0.338 nan 8.370 nan 0.000 0.613 210 A N -0.207 122.630 122.820 0.029 0.000 1.908 210 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 210 A C 2.013 179.607 177.584 0.016 0.000 1.181 210 A CA 2.148 54.197 52.037 0.021 0.000 0.627 210 A CB -0.834 18.174 19.000 0.013 0.000 0.818 210 A HN 0.644 nan 8.150 nan 0.000 0.445 211 K N -0.431 119.980 120.400 0.018 0.000 2.097 211 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 211 K C 2.129 178.742 176.600 0.021 0.000 1.050 211 K CA 1.093 57.388 56.287 0.013 0.000 0.938 211 K CB -0.305 32.203 32.500 0.014 0.000 0.718 211 K HN 0.374 nan 8.250 nan 0.000 0.442 212 A N 1.156 124.007 122.820 0.051 0.000 1.933 212 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 212 A C 2.006 179.608 177.584 0.030 0.000 1.175 212 A CA 1.223 53.312 52.037 0.087 0.000 0.628 212 A CB -0.541 18.560 19.000 0.168 0.000 0.814 212 A HN 0.372 nan 8.150 nan 0.000 0.444 213 L N 0.237 121.480 121.223 0.033 0.000 2.017 213 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 213 L C 2.363 179.202 176.870 -0.051 0.000 1.073 213 L CA 2.673 57.526 54.840 0.022 0.000 0.745 213 L CB -0.650 41.436 42.059 0.046 0.000 0.894 213 L HN 0.622 nan 8.230 nan 0.000 0.432 214 E N -0.492 119.678 120.200 -0.049 0.000 2.085 214 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 214 E C 1.895 178.434 176.600 -0.102 0.000 0.994 214 E CA 1.881 58.234 56.400 -0.078 0.000 0.801 214 E CB -0.117 29.555 29.700 -0.047 0.000 0.743 214 E HN 0.698 nan 8.360 nan 0.000 0.453 215 E N -0.188 119.966 120.200 -0.078 0.000 2.112 215 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 215 E C 2.033 178.548 176.600 -0.141 0.000 0.979 215 E CA 0.622 56.970 56.400 -0.086 0.000 0.814 215 E CB -0.032 29.646 29.700 -0.036 0.000 0.762 215 E HN 0.343 nan 8.360 nan 0.000 0.460 216 A N 1.614 124.327 122.820 -0.179 0.000 1.969 216 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 216 A C 2.042 179.574 177.584 -0.086 0.000 1.169 216 A CA 0.969 52.895 52.037 -0.186 0.000 0.635 216 A CB -0.323 18.492 19.000 -0.308 0.000 0.810 216 A HN 0.055 nan 8.150 nan 0.000 0.445 217 R N -0.285 120.020 120.500 -0.324 0.000 2.096 217 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 217 R C 2.017 178.107 176.300 -0.350 0.000 1.127 217 R CA 1.635 57.343 56.100 -0.652 0.000 0.968 217 R CB -0.231 29.709 30.300 -0.600 0.000 0.861 217 R HN 0.510 nan 8.270 nan 0.000 0.440 218 K N 0.144 120.407 120.400 -0.229 0.000 2.148 218 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 218 K C 1.948 178.439 176.600 -0.183 0.000 1.050 218 K CA 1.000 57.184 56.287 -0.171 0.000 0.942 218 K CB 0.064 32.484 32.500 -0.133 0.000 0.724 218 K HN 0.178 nan 8.250 nan 0.000 0.446 219 I N -0.787 119.635 120.570 -0.247 0.000 2.480 219 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 219 I C 1.242 177.038 176.117 -0.534 0.000 1.124 219 I CA 1.076 62.112 61.300 -0.439 0.000 1.444 219 I CB 0.117 37.728 38.000 -0.648 0.000 1.098 219 I HN 0.020 nan 8.210 nan 0.000 0.428 220 F N 0.098 120.042 119.950 -0.010 0.000 2.717 220 F HA 0.310 4.838 4.527 0.000 0.000 0.297 220 F C 0.483 176.350 175.800 0.111 0.000 1.113 220 F CA -0.402 57.661 58.000 0.105 0.000 1.319 220 F CB 0.172 39.334 39.000 0.269 0.000 1.097 220 F HN -0.233 nan 8.300 nan 0.000 0.595 221 R N 0.608 121.176 120.500 0.113 0.000 3.055 221 R HA -0.184 4.156 4.340 -0.000 0.000 0.265 221 R C -1.167 175.212 176.300 0.132 0.000 0.947 221 R CA 0.433 56.549 56.100 0.026 0.000 0.652 221 R CB -2.328 27.995 30.300 0.039 0.000 1.367 221 R HN 0.433 nan 8.270 nan 0.000 0.441 222 F N 0.000 119.977 119.950 0.046 0.000 2.286 222 F HA 0.000 4.527 4.527 0.000 0.000 0.279 222 F CA 0.000 58.014 58.000 0.024 0.000 1.383 222 F CB 0.000 39.009 39.000 0.015 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574