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_L 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 0.000 176.652 176.600 0.086 0.000 0.988 4 K CA 0.000 56.332 56.287 0.076 0.000 0.838 4 K CB 0.000 32.528 32.500 0.047 0.000 1.064 5 P HA 0.044 nan 4.420 nan 0.000 0.268 5 P C -1.114 176.235 177.300 0.081 0.000 1.208 5 P CA -0.210 62.947 63.100 0.095 0.000 0.777 5 P CB 0.540 32.298 31.700 0.097 0.000 0.875 6 K N 2.459 122.878 120.400 0.031 0.000 2.450 6 K HA 0.414 4.735 4.320 0.001 0.000 0.257 6 K C -1.184 175.350 176.600 -0.109 0.000 0.953 6 K CA -0.399 55.855 56.287 -0.054 0.000 0.844 6 K CB 0.432 32.877 32.500 -0.092 0.000 1.103 6 K HN 0.329 nan 8.250 nan 0.000 0.429 7 L N 5.375 126.514 121.223 -0.140 0.000 2.265 7 L HA 0.370 4.711 4.340 0.001 0.000 0.289 7 L C -0.122 176.675 176.870 -0.122 0.000 1.033 7 L CA -0.873 53.914 54.840 -0.088 0.000 0.814 7 L CB 0.845 42.846 42.059 -0.096 0.000 1.203 7 L HN 0.555 nan 8.230 nan 0.000 0.423 8 H N 4.109 123.244 119.070 0.109 0.000 2.640 8 H HA 0.418 4.975 4.556 0.001 0.000 0.297 8 H C -1.182 174.374 175.328 0.379 0.000 1.073 8 H CA -0.089 56.068 56.048 0.182 0.000 1.305 8 H CB 1.398 31.246 29.762 0.144 0.000 1.404 8 H HN 0.484 nan 8.280 nan 0.000 0.459 9 Y N 2.485 122.977 120.300 0.321 0.000 2.818 9 Y HA 0.125 4.676 4.550 0.002 0.000 0.341 9 Y C -1.095 175.132 175.900 0.545 0.000 1.283 9 Y CA -1.673 56.684 58.100 0.428 0.000 1.075 9 Y CB 0.927 39.599 38.460 0.353 0.000 1.370 9 Y HN 0.418 nan 8.280 nan 0.000 0.448 10 F N 1.863 121.811 119.950 -0.004 0.000 2.403 10 F HA 0.400 4.928 4.527 0.002 0.000 0.320 10 F C 0.224 176.133 175.800 0.182 0.000 1.176 10 F CA -0.853 57.207 58.000 0.100 0.000 1.206 10 F CB 0.406 39.433 39.000 0.044 0.000 1.235 10 F HN 0.438 nan 8.300 nan 0.000 0.565 11 N N 1.706 120.014 118.700 -0.654 0.000 2.671 11 N HA 0.440 5.181 4.740 0.001 0.000 0.274 11 N C -0.466 174.355 175.510 -1.150 0.000 1.188 11 N CA 0.468 52.888 53.050 -1.050 0.000 1.065 11 N CB -0.360 37.373 38.487 -1.257 0.000 1.415 11 N HN 1.096 nan 8.380 nan 0.000 0.511 12 G N 1.476 109.647 108.800 -1.048 0.000 2.451 12 G HA2 0.153 4.114 3.960 0.001 0.000 0.292 12 G HA3 0.153 4.114 3.960 0.001 0.000 0.292 12 G C 0.372 175.219 174.900 -0.088 0.000 1.427 12 G CA -0.682 44.014 45.100 -0.673 0.000 0.792 12 G HN 0.335 nan 8.290 nan 0.000 0.498 13 R N -0.179 120.387 120.500 0.109 0.000 2.082 13 R HA 0.161 4.502 4.340 0.001 0.000 0.228 13 R C 2.333 178.836 176.300 0.338 0.000 1.140 13 R CA 1.841 58.061 56.100 0.200 0.000 0.920 13 R CB -0.900 29.466 30.300 0.111 0.000 0.828 13 R HN 1.353 nan 8.270 nan 0.000 0.430 14 G N 0.714 109.763 108.800 0.415 0.000 2.660 14 G HA2 -0.409 3.552 3.960 0.001 0.000 0.338 14 G HA3 -0.409 3.552 3.960 0.001 0.000 0.338 14 G C 0.600 175.606 174.900 0.176 0.000 1.336 14 G CA 1.066 46.401 45.100 0.393 0.000 0.990 14 G HN 0.432 nan 8.290 nan 0.000 0.537 15 R N -0.707 119.858 120.500 0.108 0.000 2.276 15 R HA 0.212 4.553 4.340 0.001 0.000 0.196 15 R C 2.522 178.681 176.300 -0.234 0.000 0.961 15 R CA 1.003 57.061 56.100 -0.070 0.000 1.024 15 R CB -0.129 30.140 30.300 -0.052 0.000 0.940 15 R HN 0.429 nan 8.270 nan 0.000 0.480 16 M N 1.170 120.444 119.600 -0.544 0.000 2.394 16 M HA -0.054 4.427 4.480 0.001 0.000 0.264 16 M C 1.766 177.986 176.300 -0.133 0.000 1.073 16 M CA 1.491 56.494 55.300 -0.494 0.000 1.111 16 M CB 0.095 32.211 32.600 -0.806 0.000 1.401 16 M HN -0.121 nan 8.290 nan 0.000 0.448 17 E N 0.340 120.552 120.200 0.021 0.000 2.085 17 E HA -0.126 4.225 4.350 0.001 0.000 0.194 17 E C -0.947 175.828 176.600 0.291 0.000 0.994 17 E CA 1.688 58.227 56.400 0.230 0.000 0.801 17 E CB -1.232 28.674 29.700 0.343 0.000 0.743 17 E HN 0.338 nan 8.360 nan 0.000 0.453 18 P HA -0.097 nan 4.420 nan 0.000 0.222 18 P C 0.899 178.214 177.300 0.025 0.000 1.147 18 P CA 1.150 64.280 63.100 0.049 0.000 0.790 18 P CB 0.024 31.700 31.700 -0.040 0.000 0.780 19 I N -1.172 119.379 120.570 -0.033 0.000 2.406 19 I HA -0.127 4.043 4.170 0.001 0.000 0.249 19 I C 2.490 178.478 176.117 -0.216 0.000 1.122 19 I CA 0.947 62.176 61.300 -0.118 0.000 1.431 19 I CB -0.330 37.580 38.000 -0.150 0.000 1.087 19 I HN -0.175 nan 8.210 nan 0.000 0.424 20 R N 0.021 120.415 120.500 -0.176 0.000 2.080 20 R HA -0.212 4.129 4.340 0.001 0.000 0.236 20 R C 2.135 178.225 176.300 -0.349 0.000 1.137 20 R CA 2.021 57.992 56.100 -0.214 0.000 0.943 20 R CB -0.622 29.792 30.300 0.189 0.000 0.846 20 R HN 0.310 nan 8.270 nan 0.000 0.431 21 W N 0.915 121.945 121.300 -0.451 0.000 2.318 21 W HA -0.214 4.446 4.660 0.001 0.000 0.313 21 W C 2.170 178.387 176.519 -0.504 0.000 1.221 21 W CA 0.919 57.844 57.345 -0.699 0.000 1.266 21 W CB -0.712 28.573 29.460 -0.292 0.000 1.150 21 W HN 0.092 nan 8.180 nan 0.000 0.496 22 L N -0.200 120.979 121.223 -0.074 0.000 2.027 22 L HA -0.130 4.211 4.340 0.001 0.000 0.206 22 L C 2.204 178.977 176.870 -0.162 0.000 1.074 22 L CA 1.799 56.582 54.840 -0.095 0.000 0.745 22 L CB -1.195 40.818 42.059 -0.076 0.000 0.898 22 L HN -0.017 nan 8.230 nan 0.000 0.433 23 L N -0.819 120.285 121.223 -0.199 0.000 2.042 23 L HA -0.223 4.118 4.340 0.001 0.000 0.210 23 L C 2.618 179.411 176.870 -0.128 0.000 1.076 23 L CA 1.333 56.061 54.840 -0.187 0.000 0.749 23 L CB -0.833 41.100 42.059 -0.210 0.000 0.893 23 L HN 0.377 nan 8.230 nan 0.000 0.432 24 A N -0.262 122.478 122.820 -0.134 0.000 1.930 24 A HA -0.134 4.187 4.320 0.001 0.000 0.217 24 A C 2.485 179.960 177.584 -0.180 0.000 1.175 24 A CA 1.579 53.522 52.037 -0.156 0.000 0.627 24 A CB -0.666 18.088 19.000 -0.410 0.000 0.815 24 A HN 0.407 nan 8.150 nan 0.000 0.443 25 A N -0.326 122.371 122.820 -0.205 0.000 2.015 25 A HA 0.238 4.559 4.320 0.001 0.000 0.219 25 A C 2.287 179.812 177.584 -0.099 0.000 1.163 25 A CA 1.702 53.678 52.037 -0.102 0.000 0.646 25 A CB -0.697 18.281 19.000 -0.036 0.000 0.806 25 A HN 1.037 nan 8.150 nan 0.000 0.448 26 A N -1.769 120.950 122.820 -0.169 0.000 2.206 26 A HA 0.395 4.716 4.320 0.001 0.000 0.211 26 A C 1.788 179.228 177.584 -0.240 0.000 1.158 26 A CA 1.237 53.127 52.037 -0.245 0.000 0.761 26 A CB -0.859 17.830 19.000 -0.518 0.000 0.801 26 A HN 1.868 nan 8.150 nan 0.000 0.473 27 G N -1.521 107.178 108.800 -0.167 0.000 2.137 27 G HA2 -0.173 3.788 3.960 0.001 0.000 0.237 27 G HA3 -0.173 3.788 3.960 0.001 0.000 0.237 27 G C 0.030 174.862 174.900 -0.113 0.000 1.002 27 G CA 0.099 45.134 45.100 -0.108 0.000 0.702 27 G HN 0.818 nan 8.290 nan 0.000 0.515 28 V N 1.186 121.009 119.914 -0.152 0.000 2.385 28 V HA 0.319 4.439 4.120 0.001 0.000 0.269 28 V C 0.767 176.881 176.094 0.034 0.000 1.043 28 V CA -0.663 61.581 62.300 -0.092 0.000 0.906 28 V CB 1.393 33.100 31.823 -0.193 0.000 0.995 28 V HN 0.402 nan 8.190 nan 0.000 0.467 29 E N 4.887 125.089 120.200 0.003 0.000 2.376 29 E HA 0.370 4.721 4.350 0.001 0.000 0.266 29 E C -0.760 175.874 176.600 0.056 0.000 1.009 29 E CA 0.100 56.471 56.400 -0.049 0.000 0.902 29 E CB 0.757 30.421 29.700 -0.060 0.000 0.972 29 E HN 0.615 nan 8.360 nan 0.000 0.439 30 F N -0.331 119.600 119.950 -0.033 0.000 2.620 30 F HA 0.572 5.100 4.527 0.001 0.000 0.320 30 F C -0.286 175.486 175.800 -0.047 0.000 1.069 30 F CA -1.234 56.746 58.000 -0.034 0.000 0.953 30 F CB 1.085 40.065 39.000 -0.033 0.000 1.322 30 F HN 0.163 nan 8.300 nan 0.000 0.479 31 E N 0.427 120.744 120.200 0.195 0.000 2.212 31 E HA 0.444 4.795 4.350 0.001 0.000 0.270 31 E C -1.331 175.304 176.600 0.058 0.000 0.956 31 E CA -1.014 55.410 56.400 0.039 0.000 0.825 31 E CB 2.304 31.987 29.700 -0.029 0.000 1.167 31 E HN 0.657 nan 8.360 nan 0.000 0.400 32 E N 1.349 121.464 120.200 -0.142 0.000 2.266 32 E HA 0.314 4.665 4.350 0.001 0.000 0.268 32 E C -0.973 175.258 176.600 -0.614 0.000 0.879 32 E CA -0.733 55.439 56.400 -0.379 0.000 0.762 32 E CB 2.504 31.890 29.700 -0.522 0.000 1.199 32 E HN 0.109 nan 8.360 nan 0.000 0.422 33 K N 3.159 123.215 120.400 -0.573 0.000 2.425 33 K HA 0.307 4.628 4.320 0.001 0.000 0.259 33 K C -1.402 175.051 176.600 -0.245 0.000 0.978 33 K CA -0.559 55.480 56.287 -0.412 0.000 0.883 33 K CB 0.537 32.867 32.500 -0.282 0.000 1.110 33 K HN 0.272 nan 8.250 nan 0.000 0.436 34 F N 4.900 124.887 119.950 0.061 0.000 2.420 34 F HA 0.313 4.841 4.527 0.001 0.000 0.352 34 F C 0.654 176.511 175.800 0.095 0.000 1.108 34 F CA -0.843 57.207 58.000 0.085 0.000 1.162 34 F CB 0.513 39.541 39.000 0.047 0.000 1.118 34 F HN 0.297 nan 8.300 nan 0.000 0.510 35 I N 3.382 124.149 120.570 0.328 0.000 2.421 35 I HA 0.139 4.310 4.170 0.001 0.000 0.291 35 I C 1.252 177.457 176.117 0.146 0.000 1.089 35 I CA 0.355 61.767 61.300 0.185 0.000 1.354 35 I CB 0.379 38.460 38.000 0.135 0.000 1.413 35 I HN 0.880 nan 8.210 nan 0.000 0.513 36 G N 4.168 113.023 108.800 0.092 0.000 3.159 36 G HA2 0.226 4.187 3.960 0.001 0.000 0.232 36 G HA3 0.226 4.187 3.960 0.001 0.000 0.232 36 G C 0.241 175.140 174.900 -0.003 0.000 1.116 36 G CA 0.337 45.475 45.100 0.064 0.000 0.767 36 G HN 0.630 nan 8.290 nan 0.000 0.547 37 S N -2.475 113.194 115.700 -0.051 0.000 2.587 37 S HA 0.608 5.079 4.470 0.001 0.000 0.269 37 S C 0.931 175.453 174.600 -0.130 0.000 1.154 37 S CA 0.302 58.452 58.200 -0.083 0.000 0.824 37 S CB 1.098 64.273 63.200 -0.041 0.000 1.118 37 S HN 0.629 nan 8.310 nan 0.000 0.462 38 A N 0.877 123.620 122.820 -0.129 0.000 1.940 38 A HA -0.060 4.261 4.320 0.001 0.000 0.219 38 A C 1.753 179.291 177.584 -0.077 0.000 1.176 38 A CA 2.227 54.190 52.037 -0.123 0.000 0.631 38 A CB -1.235 17.711 19.000 -0.090 0.000 0.814 38 A HN 0.887 nan 8.150 nan 0.000 0.446 39 E N 0.374 120.543 120.200 -0.051 0.000 2.150 39 E HA -0.119 4.232 4.350 0.001 0.000 0.193 39 E C 1.533 178.122 176.600 -0.018 0.000 0.985 39 E CA 1.190 57.574 56.400 -0.028 0.000 0.814 39 E CB -0.189 29.500 29.700 -0.018 0.000 0.752 39 E HN 0.579 nan 8.360 nan 0.000 0.466 40 D N 0.106 120.494 120.400 -0.020 0.000 2.084 40 D HA -0.153 4.488 4.640 0.001 0.000 0.194 40 D C 1.922 178.222 176.300 0.001 0.000 0.990 40 D CA 0.702 54.704 54.000 0.004 0.000 0.826 40 D CB -0.408 40.404 40.800 0.020 0.000 0.971 40 D HN 0.083 nan 8.370 nan 0.000 0.453 41 L N 1.245 122.445 121.223 -0.039 0.000 2.013 41 L HA -0.080 4.261 4.340 0.001 0.000 0.212 41 L C 2.243 179.114 176.870 0.002 0.000 1.073 41 L CA 2.301 57.128 54.840 -0.021 0.000 0.753 41 L CB -1.141 40.861 42.059 -0.094 0.000 0.890 41 L HN 0.096 nan 8.230 nan 0.000 0.432 42 G N -0.721 108.072 108.800 -0.012 0.000 2.513 42 G HA2 -0.415 3.546 3.960 0.001 0.000 0.219 42 G HA3 -0.415 3.546 3.960 0.001 0.000 0.219 42 G C 1.736 176.637 174.900 0.001 0.000 1.160 42 G CA 1.131 46.230 45.100 -0.003 0.000 0.767 42 G HN 0.495 nan 8.290 nan 0.000 0.571 43 K N 0.006 120.407 120.400 0.002 0.000 2.026 43 K HA 0.023 4.344 4.320 0.001 0.000 0.208 43 K C 2.613 179.210 176.600 -0.004 0.000 1.048 43 K CA 0.968 57.257 56.287 0.002 0.000 0.929 43 K CB -0.291 32.214 32.500 0.008 0.000 0.713 43 K HN 0.364 nan 8.250 nan 0.000 0.439 44 L N 0.642 121.863 121.223 -0.003 0.000 2.012 44 L HA -0.214 4.127 4.340 0.001 0.000 0.210 44 L C 2.742 179.600 176.870 -0.020 0.000 1.073 44 L CA 1.512 56.337 54.840 -0.026 0.000 0.748 44 L CB -0.386 41.663 42.059 -0.017 0.000 0.891 44 L HN 0.203 nan 8.230 nan 0.000 0.431 45 R N -0.035 120.466 120.500 0.003 0.000 2.073 45 R HA -0.148 4.193 4.340 0.001 0.000 0.234 45 R C 1.992 178.288 176.300 -0.005 0.000 1.134 45 R CA 1.955 58.059 56.100 0.007 0.000 0.952 45 R CB -0.482 29.833 30.300 0.025 0.000 0.850 45 R HN 0.486 nan 8.270 nan 0.000 0.433 46 N N 0.166 118.863 118.700 -0.005 0.000 2.331 46 N HA -0.098 4.643 4.740 0.001 0.000 0.180 46 N C 0.756 176.258 175.510 -0.014 0.000 1.019 46 N CA 0.822 53.868 53.050 -0.008 0.000 0.881 46 N CB 0.089 38.574 38.487 -0.004 0.000 0.972 46 N HN 0.107 nan 8.380 nan 0.000 0.435 47 D N -0.472 119.917 120.400 -0.019 0.000 2.348 47 D HA 0.063 4.703 4.640 0.001 0.000 0.216 47 D C 1.282 177.563 176.300 -0.032 0.000 0.970 47 D CA 0.714 54.700 54.000 -0.024 0.000 0.889 47 D CB -0.179 40.605 40.800 -0.027 0.000 0.912 47 D HN 0.343 nan 8.370 nan 0.000 0.524 48 G N -0.303 108.475 108.800 -0.036 0.000 2.141 48 G HA2 -0.296 3.665 3.960 0.001 0.000 0.231 48 G HA3 -0.296 3.665 3.960 0.001 0.000 0.231 48 G C 1.224 176.087 174.900 -0.060 0.000 0.984 48 G CA 0.505 45.578 45.100 -0.045 0.000 0.660 48 G HN 0.294 nan 8.290 nan 0.000 0.525 49 S N -0.567 115.094 115.700 -0.066 0.000 2.496 49 S HA 0.293 4.764 4.470 0.001 0.000 0.224 49 S C 0.906 175.458 174.600 -0.080 0.000 0.996 49 S CA 0.411 58.559 58.200 -0.087 0.000 0.927 49 S CB 0.112 63.234 63.200 -0.130 0.000 0.774 49 S HN 0.505 nan 8.310 nan 0.000 0.524 50 L N 1.664 122.851 121.223 -0.060 0.000 2.295 50 L HA 0.423 4.763 4.340 0.001 0.000 0.281 50 L C 1.008 177.823 176.870 -0.091 0.000 1.018 50 L CA -0.247 54.571 54.840 -0.037 0.000 0.841 50 L CB 0.995 43.066 42.059 0.021 0.000 1.218 50 L HN 0.127 nan 8.230 nan 0.000 0.424 51 M N 2.437 121.930 119.600 -0.177 0.000 2.089 51 M HA -0.186 4.295 4.480 0.001 0.000 0.257 51 M C 0.416 176.363 176.300 -0.589 0.000 1.071 51 M CA 2.405 57.440 55.300 -0.441 0.000 1.096 51 M CB 0.125 32.349 32.600 -0.627 0.000 1.330 51 M HN 0.480 nan 8.290 nan 0.000 0.403 52 F N 0.353 120.314 119.950 0.018 0.000 2.772 52 F HA 0.296 4.824 4.527 0.001 0.000 0.302 52 F C 0.493 176.313 175.800 0.032 0.000 1.136 52 F CA -0.328 57.685 58.000 0.022 0.000 1.322 52 F CB -0.241 38.771 39.000 0.021 0.000 0.967 52 F HN 0.256 nan 8.300 nan 0.000 0.513 53 Q N -0.578 119.295 119.800 0.122 0.000 2.481 53 Q HA -0.261 4.080 4.340 0.001 0.000 0.258 53 Q C -0.243 175.841 176.000 0.141 0.000 0.961 53 Q CA 0.860 56.726 55.803 0.105 0.000 1.121 53 Q CB -1.636 27.162 28.738 0.100 0.000 1.503 53 Q HN 0.578 nan 8.270 nan 0.000 0.544 54 Q N -0.065 119.834 119.800 0.166 0.000 2.423 54 Q HA 0.688 5.029 4.340 0.001 0.000 0.278 54 Q C -0.446 175.673 176.000 0.197 0.000 1.097 54 Q CA -0.596 55.317 55.803 0.183 0.000 0.809 54 Q CB 2.737 31.574 28.738 0.166 0.000 1.391 54 Q HN 0.155 nan 8.270 nan 0.000 0.428 55 V N -1.623 118.444 119.914 0.255 0.000 2.966 55 V HA 0.676 4.797 4.120 0.001 0.000 0.317 55 V C -2.527 173.752 176.094 0.308 0.000 1.070 55 V CA -2.501 59.989 62.300 0.318 0.000 1.008 55 V CB 0.682 32.796 31.823 0.485 0.000 1.070 55 V HN 0.596 nan 8.190 nan 0.000 0.457 56 P HA 0.212 nan 4.420 nan 0.000 0.266 56 P C -0.596 176.804 177.300 0.166 0.000 1.195 56 P CA 0.190 63.393 63.100 0.173 0.000 0.768 56 P CB 0.221 31.879 31.700 -0.070 0.000 0.838 57 M N 3.261 122.983 119.600 0.202 0.000 2.464 57 M HA 0.437 4.918 4.480 0.001 0.000 0.308 57 M C -1.872 174.539 176.300 0.186 0.000 1.127 57 M CA -0.896 54.494 55.300 0.150 0.000 0.913 57 M CB 2.311 34.970 32.600 0.100 0.000 1.689 57 M HN -0.001 nan 8.290 nan 0.000 0.445 58 V N 3.945 123.928 119.914 0.115 0.000 2.525 58 V HA 0.345 4.466 4.120 0.001 0.000 0.299 58 V C -0.649 175.488 176.094 0.073 0.000 1.034 58 V CA -0.739 61.615 62.300 0.091 0.000 0.863 58 V CB 2.055 33.883 31.823 0.008 0.000 0.999 58 V HN 0.808 nan 8.190 nan 0.000 0.423 59 E N 4.816 125.087 120.200 0.118 0.000 2.052 59 E HA 0.509 4.860 4.350 0.001 0.000 0.283 59 E C -0.729 175.893 176.600 0.038 0.000 1.071 59 E CA -0.037 56.407 56.400 0.073 0.000 0.851 59 E CB 1.705 31.478 29.700 0.122 0.000 1.066 59 E HN 0.567 nan 8.360 nan 0.000 0.396 60 I N 2.683 123.249 120.570 -0.006 0.000 2.569 60 I HA 0.129 4.300 4.170 0.001 0.000 0.290 60 I C -1.060 175.052 176.117 -0.009 0.000 1.088 60 I CA -0.481 60.828 61.300 0.015 0.000 1.047 60 I CB 1.366 39.385 38.000 0.030 0.000 1.237 60 I HN 0.367 nan 8.210 nan 0.000 0.421 61 D N 5.892 126.326 120.400 0.058 0.000 2.686 61 D HA -0.198 4.442 4.640 0.001 0.000 0.235 61 D C 1.023 177.333 176.300 0.016 0.000 1.160 61 D CA 1.647 55.683 54.000 0.060 0.000 0.645 61 D CB -1.139 39.735 40.800 0.124 0.000 1.039 61 D HN 1.235 nan 8.370 nan 0.000 0.423 62 G N -1.362 107.444 108.800 0.011 0.000 2.284 62 G HA2 -0.385 3.576 3.960 0.001 0.000 0.261 62 G HA3 -0.385 3.576 3.960 0.001 0.000 0.261 62 G C 0.483 175.370 174.900 -0.021 0.000 0.997 62 G CA 0.748 45.849 45.100 0.001 0.000 0.621 62 G HN 0.470 nan 8.290 nan 0.000 0.534 63 M N 0.192 119.759 119.600 -0.054 0.000 2.288 63 M HA 0.447 4.928 4.480 0.001 0.000 0.334 63 M C 0.342 176.600 176.300 -0.070 0.000 1.150 63 M CA -0.002 55.249 55.300 -0.082 0.000 1.118 63 M CB 1.154 33.661 32.600 -0.155 0.000 1.501 63 M HN -0.070 nan 8.290 nan 0.000 0.462 64 K N 3.194 123.556 120.400 -0.063 0.000 2.423 64 K HA 0.464 4.785 4.320 0.001 0.000 0.234 64 K C -1.220 175.348 176.600 -0.053 0.000 1.051 64 K CA -0.205 56.054 56.287 -0.046 0.000 1.021 64 K CB 0.448 32.918 32.500 -0.050 0.000 1.474 64 K HN 0.604 nan 8.250 nan 0.000 0.474 65 L N 3.090 124.278 121.223 -0.058 0.000 2.349 65 L HA 0.302 4.643 4.340 0.001 0.000 0.275 65 L C 0.430 177.303 176.870 0.006 0.000 1.115 65 L CA -0.652 54.159 54.840 -0.049 0.000 0.820 65 L CB 1.091 43.093 42.059 -0.097 0.000 1.135 65 L HN 0.254 nan 8.230 nan 0.000 0.445 66 V N 0.207 120.144 119.914 0.038 0.000 3.204 66 V HA 0.597 4.718 4.120 0.001 0.000 0.316 66 V C -0.930 175.227 176.094 0.106 0.000 1.160 66 V CA -0.819 61.534 62.300 0.089 0.000 1.044 66 V CB 1.726 33.631 31.823 0.136 0.000 1.136 66 V HN 0.819 nan 8.190 nan 0.000 0.455 67 Q N 0.052 119.919 119.800 0.111 0.000 2.798 67 Q HA -0.137 4.204 4.340 0.001 0.000 0.167 67 Q C 0.912 176.932 176.000 0.032 0.000 1.478 67 Q CA 0.861 56.707 55.803 0.071 0.000 0.498 67 Q CB -1.513 27.275 28.738 0.082 0.000 0.665 67 Q HN 1.183 nan 8.270 nan 0.000 0.319 68 T N 2.097 116.654 114.554 0.004 0.000 2.624 68 T HA -0.252 4.099 4.350 0.001 0.000 0.268 68 T C 1.736 176.428 174.700 -0.013 0.000 1.041 68 T CA 1.994 64.081 62.100 -0.022 0.000 1.159 68 T CB -0.004 68.838 68.868 -0.043 0.000 0.863 68 T HN 0.435 nan 8.240 nan 0.000 0.434 69 R N 0.623 121.119 120.500 -0.006 0.000 2.096 69 R HA 0.020 4.361 4.340 0.001 0.000 0.235 69 R C 2.821 179.135 176.300 0.024 0.000 1.127 69 R CA 1.250 57.350 56.100 -0.000 0.000 0.968 69 R CB -0.450 29.853 30.300 0.005 0.000 0.861 69 R HN 0.400 nan 8.270 nan 0.000 0.440 70 A N 0.957 123.803 122.820 0.043 0.000 1.930 70 A HA -0.123 4.198 4.320 0.001 0.000 0.217 70 A C 2.095 179.729 177.584 0.083 0.000 1.175 70 A CA 1.151 53.231 52.037 0.072 0.000 0.627 70 A CB -0.361 18.684 19.000 0.075 0.000 0.815 70 A HN 0.171 nan 8.150 nan 0.000 0.443 71 I N -0.471 120.130 120.570 0.052 0.000 2.202 71 I HA -0.228 3.943 4.170 0.001 0.000 0.242 71 I C 2.400 178.564 176.117 0.078 0.000 1.091 71 I CA 0.966 62.299 61.300 0.055 0.000 1.368 71 I CB -0.346 37.660 38.000 0.010 0.000 1.058 71 I HN 0.269 nan 8.210 nan 0.000 0.410 72 L N 0.452 121.686 121.223 0.018 0.000 1.989 72 L HA -0.250 4.090 4.340 0.001 0.000 0.211 72 L C 2.395 179.241 176.870 -0.040 0.000 1.071 72 L CA 1.426 56.250 54.840 -0.026 0.000 0.749 72 L CB -0.812 41.204 42.059 -0.072 0.000 0.890 72 L HN 0.299 nan 8.230 nan 0.000 0.431 73 N N -0.569 118.116 118.700 -0.025 0.000 2.061 73 N HA -0.277 4.464 4.740 0.001 0.000 0.193 73 N C 1.690 177.268 175.510 0.113 0.000 1.030 73 N CA 1.571 54.620 53.050 -0.002 0.000 0.856 73 N CB -0.615 37.955 38.487 0.138 0.000 1.023 73 N HN 0.339 nan 8.380 nan 0.000 0.424 74 Y N 1.206 121.531 120.300 0.043 0.000 2.128 74 Y HA -0.127 4.424 4.550 0.002 0.000 0.284 74 Y C 2.174 178.105 175.900 0.051 0.000 1.154 74 Y CA 1.530 59.660 58.100 0.049 0.000 1.149 74 Y CB -0.378 38.104 38.460 0.036 0.000 0.976 74 Y HN 0.013 nan 8.280 nan 0.000 0.505 75 I N -0.047 120.623 120.570 0.168 0.000 2.315 75 I HA -0.297 3.874 4.170 0.001 0.000 0.248 75 I C 2.648 178.831 176.117 0.110 0.000 1.117 75 I CA 1.121 62.524 61.300 0.172 0.000 1.404 75 I CB -0.692 37.421 38.000 0.189 0.000 1.071 75 I HN 0.344 nan 8.210 nan 0.000 0.419 76 A N 0.101 122.924 122.820 0.006 0.000 1.873 76 A HA -0.188 4.133 4.320 0.001 0.000 0.215 76 A C 2.492 180.109 177.584 0.054 0.000 1.186 76 A CA 2.123 54.142 52.037 -0.029 0.000 0.616 76 A CB -0.814 18.018 19.000 -0.281 0.000 0.823 76 A HN 0.358 nan 8.150 nan 0.000 0.442 77 S N -0.354 115.401 115.700 0.092 0.000 2.359 77 S HA -0.230 4.240 4.470 0.001 0.000 0.222 77 S C 2.052 176.562 174.600 -0.150 0.000 1.038 77 S CA 1.827 60.050 58.200 0.039 0.000 1.051 77 S CB -0.346 62.857 63.200 0.006 0.000 0.944 77 S HN 0.664 nan 8.310 nan 0.000 0.433 78 K N -0.017 120.173 120.400 -0.349 0.000 2.074 78 K HA -0.149 4.172 4.320 0.001 0.000 0.209 78 K C 0.796 177.044 176.600 -0.587 0.000 1.048 78 K CA 1.481 57.422 56.287 -0.578 0.000 0.926 78 K CB -0.179 31.796 32.500 -0.875 0.000 0.713 78 K HN 0.426 nan 8.250 nan 0.000 0.444 79 Y N 1.057 121.301 120.300 -0.094 0.000 2.625 79 Y HA 0.219 4.769 4.550 0.000 0.000 0.285 79 Y C -0.129 175.744 175.900 -0.046 0.000 1.168 79 Y CA -0.401 57.664 58.100 -0.058 0.000 1.250 79 Y CB 0.049 38.480 38.460 -0.047 0.000 1.130 79 Y HN 0.132 nan 8.280 nan 0.000 0.526 80 N N 0.595 119.308 118.700 0.023 0.000 2.735 80 N HA -0.217 4.524 4.740 0.001 0.000 0.248 80 N C -0.177 175.355 175.510 0.036 0.000 1.083 80 N CA 0.806 53.867 53.050 0.018 0.000 0.703 80 N CB -1.360 37.124 38.487 -0.005 0.000 1.005 80 N HN 0.464 nan 8.380 nan 0.000 0.550 81 L N -0.774 120.486 121.223 0.062 0.000 2.965 81 L HA 0.171 4.512 4.340 0.001 0.000 0.254 81 L C 0.517 177.430 176.870 0.072 0.000 1.220 81 L CA -0.078 54.785 54.840 0.038 0.000 1.023 81 L CB 0.041 42.110 42.059 0.017 0.000 1.355 81 L HN 0.101 nan 8.230 nan 0.000 0.545 82 Y N 1.121 121.400 120.300 -0.035 0.000 2.713 82 Y HA 0.495 5.045 4.550 0.001 0.000 0.269 82 Y C 1.019 176.890 175.900 -0.048 0.000 1.106 82 Y CA -0.679 57.398 58.100 -0.039 0.000 1.174 82 Y CB -0.022 38.413 38.460 -0.041 0.000 1.186 82 Y HN 0.214 nan 8.280 nan 0.000 0.555 83 G N 1.781 110.650 108.800 0.115 0.000 2.796 83 G HA2 -0.331 3.630 3.960 0.001 0.000 0.226 83 G HA3 -0.331 3.630 3.960 0.001 0.000 0.226 83 G C 0.731 175.620 174.900 -0.019 0.000 1.381 83 G CA 0.128 45.244 45.100 0.026 0.000 0.867 83 G HN 0.493 nan 8.290 nan 0.000 0.552 84 K N -0.438 119.938 120.400 -0.040 0.000 2.360 84 K HA 0.423 4.744 4.320 0.001 0.000 0.196 84 K C 0.346 176.908 176.600 -0.064 0.000 1.049 84 K CA 1.085 57.343 56.287 -0.048 0.000 1.049 84 K CB 0.543 33.019 32.500 -0.040 0.000 0.881 84 K HN 0.896 nan 8.250 nan 0.000 0.542 85 D N -0.983 119.370 120.400 -0.078 0.000 2.768 85 D HA 0.046 4.687 4.640 0.001 0.000 0.327 85 D C 0.581 176.814 176.300 -0.112 0.000 1.302 85 D CA -0.822 53.127 54.000 -0.086 0.000 0.897 85 D CB 0.152 40.916 40.800 -0.059 0.000 1.420 85 D HN -0.086 nan 8.370 nan 0.000 0.494 86 I N 0.047 120.555 120.570 -0.102 0.000 2.151 86 I HA -0.277 3.894 4.170 0.001 0.000 0.243 86 I C 1.844 177.908 176.117 -0.089 0.000 1.080 86 I CA 1.424 62.661 61.300 -0.106 0.000 1.339 86 I CB -0.009 37.945 38.000 -0.076 0.000 1.039 86 I HN 0.352 nan 8.210 nan 0.000 0.409 87 K N 0.172 120.534 120.400 -0.064 0.000 2.097 87 K HA -0.167 4.154 4.320 0.001 0.000 0.205 87 K C 1.953 178.518 176.600 -0.059 0.000 1.050 87 K CA 1.333 57.590 56.287 -0.050 0.000 0.938 87 K CB -0.074 32.408 32.500 -0.031 0.000 0.718 87 K HN 0.469 nan 8.250 nan 0.000 0.442 88 E N 0.426 120.589 120.200 -0.061 0.000 2.072 88 E HA -0.150 4.201 4.350 0.001 0.000 0.191 88 E C 2.060 178.623 176.600 -0.062 0.000 0.985 88 E CA 0.815 57.181 56.400 -0.058 0.000 0.801 88 E CB 0.050 29.726 29.700 -0.040 0.000 0.750 88 E HN 0.213 nan 8.360 nan 0.000 0.452 89 R N 0.391 120.838 120.500 -0.087 0.000 2.105 89 R HA -0.118 4.222 4.340 0.001 0.000 0.239 89 R C 2.323 178.615 176.300 -0.014 0.000 1.135 89 R CA 1.084 57.129 56.100 -0.092 0.000 0.967 89 R CB -0.266 29.813 30.300 -0.368 0.000 0.861 89 R HN 0.096 nan 8.270 nan 0.000 0.442 90 A N 1.132 123.918 122.820 -0.057 0.000 1.930 90 A HA -0.091 4.230 4.320 0.001 0.000 0.217 90 A C 2.171 179.707 177.584 -0.080 0.000 1.175 90 A CA 0.959 52.972 52.037 -0.040 0.000 0.627 90 A CB -0.375 18.602 19.000 -0.038 0.000 0.815 90 A HN 0.151 nan 8.150 nan 0.000 0.443 91 L N -0.657 120.463 121.223 -0.172 0.000 2.005 91 L HA -0.167 4.174 4.340 0.001 0.000 0.207 91 L C 2.519 179.003 176.870 -0.643 0.000 1.072 91 L CA 1.324 55.887 54.840 -0.462 0.000 0.744 91 L CB -0.593 41.174 42.059 -0.488 0.000 0.895 91 L HN 0.362 nan 8.230 nan 0.000 0.433 92 I N -0.036 120.355 120.570 -0.298 0.000 2.127 92 I HA -0.347 3.824 4.170 0.001 0.000 0.241 92 I C 2.237 178.364 176.117 0.016 0.000 1.075 92 I CA 1.432 62.675 61.300 -0.096 0.000 1.334 92 I CB -0.478 37.572 38.000 0.084 0.000 1.040 92 I HN 0.282 nan 8.210 nan 0.000 0.405 93 D N 0.465 120.917 120.400 0.086 0.000 2.126 93 D HA -0.277 4.364 4.640 0.001 0.000 0.190 93 D C 2.073 178.436 176.300 0.105 0.000 1.001 93 D CA 1.705 55.770 54.000 0.108 0.000 0.841 93 D CB -0.338 40.536 40.800 0.123 0.000 0.949 93 D HN 0.345 nan 8.370 nan 0.000 0.446 94 M N -0.590 119.065 119.600 0.091 0.000 2.117 94 M HA -0.235 4.246 4.480 0.001 0.000 0.262 94 M C 1.865 178.381 176.300 0.359 0.000 1.065 94 M CA 1.375 56.781 55.300 0.177 0.000 1.114 94 M CB -0.086 32.607 32.600 0.155 0.000 1.361 94 M HN -0.033 nan 8.290 nan 0.000 0.408 95 Y N 0.928 121.341 120.300 0.189 0.000 2.114 95 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 95 Y C 3.077 179.122 175.900 0.243 0.000 1.143 95 Y CA 1.940 60.233 58.100 0.322 0.000 1.135 95 Y CB -1.915 36.711 38.460 0.277 0.000 0.980 95 Y HN 0.486 nan 8.280 nan 0.000 0.499 96 T N -2.022 112.695 114.554 0.270 0.000 2.867 96 T HA -0.123 4.228 4.350 0.001 0.000 0.268 96 T C 1.591 176.354 174.700 0.104 0.000 1.057 96 T CA 1.326 63.491 62.100 0.108 0.000 1.136 96 T CB -0.171 68.707 68.868 0.017 0.000 0.874 96 T HN 0.180 nan 8.240 nan 0.000 0.466 97 E N 1.440 121.722 120.200 0.136 0.000 2.106 97 E HA -0.011 4.340 4.350 0.001 0.000 0.192 97 E C 2.535 179.221 176.600 0.143 0.000 0.984 97 E CA 1.297 57.764 56.400 0.112 0.000 0.806 97 E CB -0.904 28.859 29.700 0.104 0.000 0.750 97 E HN 0.701 nan 8.360 nan 0.000 0.458 98 G N 0.957 109.902 108.800 0.241 0.000 2.402 98 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 98 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 98 G C 1.713 176.747 174.900 0.223 0.000 1.162 98 G CA 0.817 46.110 45.100 0.322 0.000 0.777 98 G HN 0.140 nan 8.290 nan 0.000 0.539 99 M N 0.965 120.716 119.600 0.252 0.000 2.082 99 M HA -0.101 4.380 4.480 0.001 0.000 0.258 99 M C 3.026 179.282 176.300 -0.074 0.000 1.069 99 M CA 1.627 56.943 55.300 0.027 0.000 1.102 99 M CB -0.308 32.240 32.600 -0.087 0.000 1.336 99 M HN 0.315 nan 8.290 nan 0.000 0.404 100 A N 0.217 123.021 122.820 -0.026 0.000 1.933 100 A HA -0.182 4.139 4.320 0.001 0.000 0.218 100 A C 1.691 179.241 177.584 -0.056 0.000 1.175 100 A CA 1.958 53.972 52.037 -0.038 0.000 0.628 100 A CB -0.695 18.298 19.000 -0.013 0.000 0.814 100 A HN 0.398 nan 8.150 nan 0.000 0.444 101 D N -0.350 120.021 120.400 -0.048 0.000 2.104 101 D HA -0.152 4.489 4.640 0.001 0.000 0.194 101 D C 1.832 178.029 176.300 -0.173 0.000 0.994 101 D CA 1.387 55.353 54.000 -0.057 0.000 0.830 101 D CB -0.478 40.356 40.800 0.056 0.000 0.959 101 D HN 0.337 nan 8.370 nan 0.000 0.452 102 L N 1.171 122.135 121.223 -0.431 0.000 2.046 102 L HA -0.144 4.197 4.340 0.001 0.000 0.208 102 L C 1.783 178.538 176.870 -0.192 0.000 1.077 102 L CA 1.634 56.199 54.840 -0.459 0.000 0.747 102 L CB -0.928 40.663 42.059 -0.781 0.000 0.896 102 L HN -0.065 nan 8.230 nan 0.000 0.432 103 N N -0.474 118.147 118.700 -0.131 0.000 2.137 103 N HA -0.288 4.453 4.740 0.001 0.000 0.190 103 N C 1.875 177.366 175.510 -0.032 0.000 1.017 103 N CA 1.616 54.648 53.050 -0.030 0.000 0.859 103 N CB -0.100 38.382 38.487 -0.009 0.000 1.002 103 N HN 0.467 nan 8.380 nan 0.000 0.428 104 E N -0.207 119.961 120.200 -0.052 0.000 2.072 104 E HA -0.099 4.252 4.350 0.001 0.000 0.191 104 E C 1.959 178.532 176.600 -0.043 0.000 0.985 104 E CA 1.279 57.652 56.400 -0.044 0.000 0.801 104 E CB -0.124 29.552 29.700 -0.040 0.000 0.750 104 E HN 0.456 nan 8.360 nan 0.000 0.452 105 M N -0.363 119.209 119.600 -0.047 0.000 2.080 105 M HA -0.157 4.324 4.480 0.001 0.000 0.260 105 M C 2.199 178.480 176.300 -0.032 0.000 1.068 105 M CA 1.505 56.784 55.300 -0.035 0.000 1.109 105 M CB -0.375 32.205 32.600 -0.034 0.000 1.342 105 M HN 0.152 nan 8.290 nan 0.000 0.405 106 I N -0.050 120.500 120.570 -0.034 0.000 2.179 106 I HA -0.288 3.883 4.170 0.001 0.000 0.242 106 I C 2.410 178.501 176.117 -0.043 0.000 1.088 106 I CA 0.968 62.251 61.300 -0.029 0.000 1.357 106 I CB -0.455 37.540 38.000 -0.008 0.000 1.051 106 I HN 0.252 nan 8.210 nan 0.000 0.409 107 L N 0.497 121.691 121.223 -0.048 0.000 2.083 107 L HA -0.136 4.205 4.340 0.001 0.000 0.209 107 L C 1.978 178.815 176.870 -0.055 0.000 1.083 107 L CA 1.907 56.713 54.840 -0.056 0.000 0.752 107 L CB -0.252 41.779 42.059 -0.047 0.000 0.899 107 L HN 0.169 nan 8.230 nan 0.000 0.433 108 L N -1.368 119.824 121.223 -0.051 0.000 2.607 108 L HA 0.033 4.373 4.340 0.001 0.000 0.228 108 L C 1.969 178.822 176.870 -0.029 0.000 1.123 108 L CA -0.322 54.486 54.840 -0.054 0.000 0.890 108 L CB -0.135 41.890 42.059 -0.058 0.000 1.103 108 L HN 0.255 nan 8.230 nan 0.000 0.468 109 L N 1.957 123.167 121.223 -0.021 0.000 2.043 109 L HA -0.123 4.218 4.340 0.001 0.000 0.212 109 L C -0.300 176.573 176.870 0.004 0.000 1.075 109 L CA 2.172 57.008 54.840 -0.008 0.000 0.752 109 L CB -1.144 40.910 42.059 -0.008 0.000 0.891 109 L HN 0.140 nan 8.230 nan 0.000 0.432 110 P HA -0.181 nan 4.420 nan 0.000 0.221 110 P C 1.732 179.060 177.300 0.046 0.000 1.145 110 P CA 1.434 64.552 63.100 0.030 0.000 0.795 110 P CB -0.068 31.656 31.700 0.040 0.000 0.775 111 L N -1.441 119.805 121.223 0.038 0.000 2.558 111 L HA 0.067 4.408 4.340 0.001 0.000 0.225 111 L C 1.212 178.106 176.870 0.040 0.000 1.128 111 L CA -0.138 54.737 54.840 0.058 0.000 0.868 111 L CB -0.592 41.490 42.059 0.038 0.000 1.006 111 L HN -0.107 nan 8.230 nan 0.000 0.454 112 C N 1.526 120.840 119.300 0.025 0.000 2.648 112 C HA 0.101 4.562 4.460 0.001 0.000 0.415 112 C C 1.353 176.356 174.990 0.021 0.000 1.366 112 C CA -0.709 58.320 59.018 0.018 0.000 1.756 112 C CB -0.595 27.152 27.740 0.012 0.000 2.549 112 C HN 0.356 nan 8.230 nan 0.000 0.597 113 R N 4.906 125.418 120.500 0.019 0.000 2.638 113 R HA 0.015 4.356 4.340 0.001 0.000 0.268 113 R C -1.026 175.282 176.300 0.014 0.000 1.006 113 R CA -0.408 55.702 56.100 0.017 0.000 1.088 113 R CB 0.270 30.578 30.300 0.014 0.000 0.950 113 R HN 0.583 nan 8.270 nan 0.000 0.419 114 P HA -0.239 nan 4.420 nan 0.000 0.218 114 P C 0.162 177.467 177.300 0.009 0.000 1.152 114 P CA 1.724 64.830 63.100 0.011 0.000 0.857 114 P CB 0.202 31.908 31.700 0.009 0.000 0.787 115 E N -0.131 120.074 120.200 0.008 0.000 2.474 115 E HA -0.065 4.286 4.350 0.001 0.000 0.194 115 E C 1.532 178.136 176.600 0.007 0.000 1.041 115 E CA 0.352 56.756 56.400 0.007 0.000 0.874 115 E CB -0.800 28.904 29.700 0.006 0.000 0.914 115 E HN 0.529 nan 8.360 nan 0.000 0.498 116 E N 0.688 120.893 120.200 0.008 0.000 2.489 116 E HA 0.142 4.493 4.350 0.001 0.000 0.204 116 E C 1.644 178.248 176.600 0.007 0.000 1.006 116 E CA -0.210 56.194 56.400 0.007 0.000 0.936 116 E CB 0.114 29.819 29.700 0.008 0.000 1.002 116 E HN 0.072 nan 8.360 nan 0.000 0.488 117 K N 1.143 121.548 120.400 0.008 0.000 2.031 117 K HA -0.119 4.202 4.320 0.001 0.000 0.205 117 K C 1.297 177.901 176.600 0.007 0.000 1.049 117 K CA 1.744 58.036 56.287 0.008 0.000 0.939 117 K CB 0.108 32.614 32.500 0.010 0.000 0.717 117 K HN -0.026 nan 8.250 nan 0.000 0.438 118 D N 0.283 120.687 120.400 0.007 0.000 2.123 118 D HA -0.156 4.485 4.640 0.001 0.000 0.196 118 D C 1.666 177.969 176.300 0.005 0.000 0.992 118 D CA 1.396 55.400 54.000 0.007 0.000 0.833 118 D CB -0.192 40.611 40.800 0.007 0.000 0.954 118 D HN 0.333 nan 8.370 nan 0.000 0.455 119 A N 0.497 123.320 122.820 0.005 0.000 1.933 119 A HA -0.180 4.141 4.320 0.001 0.000 0.218 119 A C 2.087 179.673 177.584 0.004 0.000 1.175 119 A CA 1.261 53.300 52.037 0.004 0.000 0.628 119 A CB -0.303 18.700 19.000 0.004 0.000 0.814 119 A HN -0.010 nan 8.150 nan 0.000 0.444 120 K N -0.175 120.228 120.400 0.004 0.000 2.097 120 K HA -0.011 4.310 4.320 0.001 0.000 0.205 120 K C 1.788 178.389 176.600 0.002 0.000 1.050 120 K CA 1.190 57.479 56.287 0.004 0.000 0.938 120 K CB -0.388 32.114 32.500 0.003 0.000 0.718 120 K HN 0.589 nan 8.250 nan 0.000 0.442 121 I N 0.681 121.252 120.570 0.003 0.000 2.202 121 I HA -0.252 3.919 4.170 0.001 0.000 0.242 121 I C 2.423 178.540 176.117 0.000 0.000 1.091 121 I CA 1.102 62.403 61.300 0.002 0.000 1.368 121 I CB -0.356 37.646 38.000 0.005 0.000 1.058 121 I HN 0.047 nan 8.210 nan 0.000 0.410 122 A N 0.847 123.669 122.820 0.002 0.000 1.892 122 A HA -0.263 4.058 4.320 0.001 0.000 0.218 122 A C 2.285 179.869 177.584 0.000 0.000 1.188 122 A CA 1.996 54.033 52.037 0.002 0.000 0.631 122 A CB -0.988 18.013 19.000 0.003 0.000 0.822 122 A HN 0.401 nan 8.150 nan 0.000 0.447 123 L N -0.055 121.170 121.223 0.003 0.000 2.017 123 L HA -0.124 4.217 4.340 0.001 0.000 0.208 123 L C 2.281 179.156 176.870 0.008 0.000 1.073 123 L CA 1.797 56.640 54.840 0.006 0.000 0.745 123 L CB -0.426 41.639 42.059 0.010 0.000 0.894 123 L HN 0.463 nan 8.230 nan 0.000 0.432 124 I N -0.471 120.100 120.570 0.003 0.000 2.127 124 I HA -0.361 3.810 4.170 0.001 0.000 0.241 124 I C 2.470 178.570 176.117 -0.029 0.000 1.075 124 I CA 1.663 62.959 61.300 -0.007 0.000 1.334 124 I CB -0.479 37.510 38.000 -0.018 0.000 1.040 124 I HN 0.275 nan 8.210 nan 0.000 0.405 125 K N 0.240 120.622 120.400 -0.030 0.000 2.063 125 K HA -0.245 4.076 4.320 0.001 0.000 0.208 125 K C 2.147 178.723 176.600 -0.040 0.000 1.048 125 K CA 1.439 57.700 56.287 -0.043 0.000 0.928 125 K CB -0.279 32.210 32.500 -0.018 0.000 0.713 125 K HN 0.324 nan 8.250 nan 0.000 0.442 126 E N 1.480 121.669 120.200 -0.017 0.000 2.031 126 E HA -0.200 4.150 4.350 0.001 0.000 0.193 126 E C 1.836 178.424 176.600 -0.019 0.000 0.994 126 E CA 1.322 57.716 56.400 -0.011 0.000 0.800 126 E CB 0.193 29.890 29.700 -0.005 0.000 0.752 126 E HN 0.069 nan 8.360 nan 0.000 0.447 127 K N 0.119 120.517 120.400 -0.004 0.000 2.097 127 K HA -0.079 4.242 4.320 0.001 0.000 0.206 127 K C 2.251 178.871 176.600 0.032 0.000 1.049 127 K CA 1.418 57.716 56.287 0.018 0.000 0.933 127 K CB -0.912 31.667 32.500 0.131 0.000 0.717 127 K HN 0.186 nan 8.250 nan 0.000 0.442 128 T N 1.531 116.062 114.554 -0.039 0.000 2.720 128 T HA -0.144 4.207 4.350 0.001 0.000 0.268 128 T C 1.859 176.341 174.700 -0.363 0.000 1.037 128 T CA 1.663 63.581 62.100 -0.302 0.000 1.144 128 T CB -0.029 68.509 68.868 -0.550 0.000 0.864 128 T HN 0.279 nan 8.240 nan 0.000 0.444 129 K N 0.809 121.125 120.400 -0.141 0.000 2.262 129 K HA 0.089 4.410 4.320 0.001 0.000 0.200 129 K C 2.531 179.226 176.600 0.159 0.000 1.049 129 K CA 0.982 57.323 56.287 0.091 0.000 0.979 129 K CB 0.199 32.794 32.500 0.159 0.000 0.773 129 K HN 0.363 nan 8.250 nan 0.000 0.474 130 S N -0.498 115.218 115.700 0.027 0.000 2.505 130 S HA 0.160 4.631 4.470 0.001 0.000 0.216 130 S C 1.810 176.359 174.600 -0.084 0.000 1.018 130 S CA -0.201 58.002 58.200 0.005 0.000 0.911 130 S CB 0.414 63.605 63.200 -0.015 0.000 0.818 130 S HN 0.076 nan 8.310 nan 0.000 0.497 131 R N -0.904 119.485 120.500 -0.184 0.000 2.191 131 R HA 0.428 4.769 4.340 0.001 0.000 0.187 131 R C 1.423 177.434 176.300 -0.482 0.000 1.078 131 R CA 0.436 56.292 56.100 -0.407 0.000 1.139 131 R CB -0.271 29.627 30.300 -0.670 0.000 1.120 131 R HN 0.342 nan 8.270 nan 0.000 0.536 132 Y N -0.883 119.343 120.300 -0.124 0.000 2.230 132 Y HA 0.085 4.636 4.550 0.001 0.000 0.294 132 Y C 1.802 177.707 175.900 0.008 0.000 1.120 132 Y CA 0.800 58.847 58.100 -0.088 0.000 1.129 132 Y CB -0.304 38.187 38.460 0.051 0.000 1.040 132 Y HN -0.028 nan 8.280 nan 0.000 0.519 133 F N 0.229 120.061 119.950 -0.198 0.000 2.134 133 F HA -0.059 4.469 4.527 0.002 0.000 0.299 133 F C -0.548 174.908 175.800 -0.573 0.000 1.097 133 F CA 0.416 58.054 58.000 -0.602 0.000 1.264 133 F CB -2.332 35.808 39.000 -1.433 0.000 1.001 133 F HN 0.053 nan 8.300 nan 0.000 0.479 134 P HA -0.156 nan 4.420 nan 0.000 0.215 134 P C 1.653 178.923 177.300 -0.050 0.000 1.153 134 P CA 2.285 65.473 63.100 0.146 0.000 0.853 134 P CB -0.208 31.578 31.700 0.144 0.000 0.788 135 A N -1.098 121.580 122.820 -0.236 0.000 1.883 135 A HA -0.210 4.110 4.320 0.001 0.000 0.217 135 A C 1.913 179.229 177.584 -0.446 0.000 1.186 135 A CA 1.799 53.579 52.037 -0.429 0.000 0.624 135 A CB -1.776 16.797 19.000 -0.712 0.000 0.822 135 A HN 0.099 nan 8.150 nan 0.000 0.444 136 F N -0.619 119.242 119.950 -0.148 0.000 2.270 136 F HA 0.073 4.601 4.527 0.002 0.000 0.295 136 F C 2.225 177.922 175.800 -0.171 0.000 1.087 136 F CA 1.096 58.966 58.000 -0.217 0.000 1.365 136 F CB -0.699 38.174 39.000 -0.212 0.000 1.056 136 F HN 0.288 nan 8.300 nan 0.000 0.506 137 E N 1.177 121.403 120.200 0.044 0.000 2.085 137 E HA -0.247 4.104 4.350 0.001 0.000 0.194 137 E C 2.191 178.799 176.600 0.014 0.000 0.994 137 E CA 1.638 58.080 56.400 0.070 0.000 0.801 137 E CB -0.189 29.668 29.700 0.263 0.000 0.743 137 E HN 0.298 nan 8.360 nan 0.000 0.453 138 K N -0.225 120.162 120.400 -0.021 0.000 2.026 138 K HA -0.129 4.191 4.320 0.001 0.000 0.208 138 K C 2.173 178.706 176.600 -0.112 0.000 1.048 138 K CA 1.433 57.685 56.287 -0.059 0.000 0.929 138 K CB -0.365 32.092 32.500 -0.071 0.000 0.713 138 K HN 0.193 nan 8.250 nan 0.000 0.439 139 V N 1.375 121.201 119.914 -0.147 0.000 2.407 139 V HA -0.206 3.915 4.120 0.001 0.000 0.248 139 V C 1.967 177.826 176.094 -0.391 0.000 1.055 139 V CA 1.565 63.746 62.300 -0.199 0.000 1.049 139 V CB -0.271 31.438 31.823 -0.189 0.000 0.662 139 V HN 0.354 nan 8.190 nan 0.000 0.455 140 L N -0.398 120.691 121.223 -0.223 0.000 2.083 140 L HA -0.221 4.120 4.340 0.001 0.000 0.209 140 L C 2.842 179.591 176.870 -0.202 0.000 1.083 140 L CA 2.231 56.962 54.840 -0.182 0.000 0.752 140 L CB -0.667 41.381 42.059 -0.020 0.000 0.899 140 L HN 0.399 nan 8.230 nan 0.000 0.433 141 Q N -0.409 119.309 119.800 -0.138 0.000 2.167 141 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 141 Q C 2.431 178.368 176.000 -0.105 0.000 0.970 141 Q CA 1.782 57.535 55.803 -0.084 0.000 0.855 141 Q CB -0.093 28.617 28.738 -0.047 0.000 0.911 141 Q HN 0.591 nan 8.270 nan 0.000 0.438 142 S N 0.568 116.156 115.700 -0.187 0.000 2.399 142 S HA -0.191 4.279 4.470 0.001 0.000 0.231 142 S C 1.447 176.023 174.600 -0.041 0.000 1.022 142 S CA 1.577 59.706 58.200 -0.119 0.000 0.983 142 S CB -0.252 62.880 63.200 -0.112 0.000 0.803 142 S HN 0.675 nan 8.310 nan 0.000 0.480 143 H N -2.167 116.934 119.070 0.052 0.000 3.440 143 H HA 0.520 5.077 4.556 0.002 0.000 0.259 143 H C 1.403 176.757 175.328 0.042 0.000 1.120 143 H CA -0.378 55.701 56.048 0.053 0.000 1.191 143 H CB -0.573 29.232 29.762 0.071 0.000 1.537 143 H HN 0.415 nan 8.280 nan 0.000 0.547 144 G N 0.728 109.694 108.800 0.277 0.000 2.203 144 G HA2 -0.331 3.630 3.960 0.001 0.000 0.263 144 G HA3 -0.331 3.630 3.960 0.001 0.000 0.263 144 G C -0.106 174.914 174.900 0.200 0.000 1.012 144 G CA 0.680 45.892 45.100 0.188 0.000 0.749 144 G HN 0.625 nan 8.290 nan 0.000 0.512 145 Q N -1.107 118.895 119.800 0.336 0.000 2.240 145 Q HA 0.508 4.849 4.340 0.001 0.000 0.260 145 Q C 0.340 176.368 176.000 0.046 0.000 1.018 145 Q CA -0.805 55.044 55.803 0.076 0.000 0.898 145 Q CB 0.874 29.524 28.738 -0.147 0.000 1.301 145 Q HN 0.072 nan 8.270 nan 0.000 0.469 146 D N -0.554 119.797 120.400 -0.082 0.000 2.347 146 D HA 0.010 4.651 4.640 0.001 0.000 0.215 146 D C -0.640 175.344 176.300 -0.528 0.000 0.976 146 D CA 1.085 54.903 54.000 -0.304 0.000 0.884 146 D CB 0.209 40.739 40.800 -0.449 0.000 0.915 146 D HN 0.264 nan 8.370 nan 0.000 0.526 147 Y N -0.861 119.449 120.300 0.016 0.000 2.562 147 Y HA 0.342 4.892 4.550 0.001 0.000 0.343 147 Y C 1.175 177.132 175.900 0.095 0.000 1.025 147 Y CA -0.925 57.193 58.100 0.029 0.000 1.082 147 Y CB 1.319 39.776 38.460 -0.005 0.000 1.264 147 Y HN -0.354 nan 8.280 nan 0.000 0.478 148 L N 0.549 121.966 121.223 0.323 0.000 2.027 148 L HA -0.002 4.339 4.340 0.001 0.000 0.206 148 L C -0.257 176.914 176.870 0.502 0.000 1.074 148 L CA 1.033 56.128 54.840 0.424 0.000 0.745 148 L CB -0.106 42.178 42.059 0.377 0.000 0.898 148 L HN 0.309 nan 8.230 nan 0.000 0.433 149 V N -0.987 119.098 119.914 0.284 0.000 2.638 149 V HA 0.543 4.664 4.120 0.001 0.000 0.306 149 V C 0.635 176.760 176.094 0.051 0.000 1.052 149 V CA -0.218 62.179 62.300 0.162 0.000 0.885 149 V CB 1.270 33.138 31.823 0.075 0.000 0.999 149 V HN 0.404 nan 8.190 nan 0.000 0.424 150 G N 4.235 113.040 108.800 0.008 0.000 2.155 150 G HA2 -0.325 3.636 3.960 0.001 0.000 0.257 150 G HA3 -0.325 3.636 3.960 0.001 0.000 0.257 150 G C 0.593 175.466 174.900 -0.044 0.000 0.983 150 G CA 0.725 45.812 45.100 -0.022 0.000 0.676 150 G HN 1.428 nan 8.290 nan 0.000 0.528 151 N N -1.238 117.432 118.700 -0.049 0.000 2.735 151 N HA -0.188 4.553 4.740 0.001 0.000 0.248 151 N C -0.015 175.473 175.510 -0.036 0.000 1.083 151 N CA 2.329 55.384 53.050 0.008 0.000 0.703 151 N CB -0.866 37.614 38.487 -0.012 0.000 1.005 151 N HN 1.164 nan 8.380 nan 0.000 0.550 152 K N -0.225 120.044 120.400 -0.220 0.000 2.546 152 K HA 0.396 4.717 4.320 0.001 0.000 0.264 152 K C -0.909 175.252 176.600 -0.732 0.000 0.937 152 K CA -0.879 55.097 56.287 -0.517 0.000 0.833 152 K CB 0.955 33.314 32.500 -0.235 0.000 1.378 152 K HN 0.032 nan 8.250 nan 0.000 0.432 153 L N 3.021 123.650 121.223 -0.989 0.000 2.540 153 L HA 0.159 4.500 4.340 0.001 0.000 0.276 153 L C -0.578 176.190 176.870 -0.171 0.000 1.212 153 L CA 1.286 55.831 54.840 -0.491 0.000 0.893 153 L CB 0.439 42.337 42.059 -0.268 0.000 1.138 153 L HN 0.741 nan 8.230 nan 0.000 0.491 154 S N 3.824 119.502 115.700 -0.036 0.000 2.651 154 S HA 0.535 5.006 4.470 0.001 0.000 0.279 154 S C 0.713 175.313 174.600 0.001 0.000 1.148 154 S CA -0.397 57.800 58.200 -0.005 0.000 0.837 154 S CB 1.293 64.508 63.200 0.026 0.000 1.138 154 S HN 0.771 nan 8.310 nan 0.000 0.478 155 R N 0.337 120.816 120.500 -0.035 0.000 2.159 155 R HA -0.001 4.340 4.340 0.001 0.000 0.237 155 R C 1.931 178.197 176.300 -0.057 0.000 1.131 155 R CA 1.505 57.562 56.100 -0.071 0.000 0.982 155 R CB -1.100 29.107 30.300 -0.156 0.000 0.868 155 R HN 0.648 nan 8.270 nan 0.000 0.453 156 A N 2.117 124.930 122.820 -0.011 0.000 1.902 156 A HA -0.186 4.135 4.320 0.001 0.000 0.217 156 A C 1.633 179.202 177.584 -0.026 0.000 1.181 156 A CA 1.722 53.770 52.037 0.019 0.000 0.623 156 A CB -0.440 18.657 19.000 0.161 0.000 0.818 156 A HN 0.410 nan 8.150 nan 0.000 0.443 157 D N 0.236 120.654 120.400 0.031 0.000 2.104 157 D HA -0.150 4.491 4.640 0.001 0.000 0.194 157 D C 1.885 178.164 176.300 -0.035 0.000 0.994 157 D CA 1.301 55.316 54.000 0.024 0.000 0.830 157 D CB -0.303 40.590 40.800 0.154 0.000 0.959 157 D HN 0.351 nan 8.370 nan 0.000 0.452 158 I N 0.841 121.398 120.570 -0.022 0.000 2.315 158 I HA -0.164 4.007 4.170 0.001 0.000 0.248 158 I C 2.602 178.596 176.117 -0.205 0.000 1.117 158 I CA 0.731 62.015 61.300 -0.028 0.000 1.404 158 I CB -1.210 36.805 38.000 0.024 0.000 1.071 158 I HN -0.071 nan 8.210 nan 0.000 0.419 159 S N 0.951 116.522 115.700 -0.215 0.000 2.368 159 S HA -0.156 4.315 4.470 0.001 0.000 0.225 159 S C 2.008 176.378 174.600 -0.384 0.000 1.030 159 S CA 1.091 59.109 58.200 -0.304 0.000 0.999 159 S CB -0.265 62.808 63.200 -0.210 0.000 0.844 159 S HN 0.315 nan 8.310 nan 0.000 0.459 160 L N 1.573 122.584 121.223 -0.353 0.000 2.056 160 L HA 0.094 4.435 4.340 0.001 0.000 0.207 160 L C 2.284 178.933 176.870 -0.369 0.000 1.078 160 L CA 1.539 56.124 54.840 -0.424 0.000 0.749 160 L CB -0.793 40.970 42.059 -0.493 0.000 0.901 160 L HN 0.216 nan 8.230 nan 0.000 0.433 161 V N -0.335 119.396 119.914 -0.304 0.000 2.427 161 V HA -0.264 3.857 4.120 0.001 0.000 0.248 161 V C 2.552 178.432 176.094 -0.357 0.000 1.051 161 V CA 1.778 63.951 62.300 -0.212 0.000 1.048 161 V CB -0.574 31.249 31.823 -0.001 0.000 0.666 161 V HN 0.568 nan 8.190 nan 0.000 0.456 162 E N -0.047 119.625 120.200 -0.879 0.000 2.070 162 E HA -0.295 4.056 4.350 0.001 0.000 0.197 162 E C 2.203 178.214 176.600 -0.981 0.000 1.004 162 E CA 1.751 57.317 56.400 -1.391 0.000 0.805 162 E CB -0.147 28.521 29.700 -1.721 0.000 0.744 162 E HN 0.420 nan 8.360 nan 0.000 0.451 163 L N 0.962 121.808 121.223 -0.627 0.000 2.046 163 L HA -0.157 4.184 4.340 0.001 0.000 0.208 163 L C 2.214 178.977 176.870 -0.179 0.000 1.077 163 L CA 1.468 56.094 54.840 -0.357 0.000 0.747 163 L CB -0.441 41.489 42.059 -0.214 0.000 0.896 163 L HN 0.228 nan 8.230 nan 0.000 0.432 164 L N -2.198 118.906 121.223 -0.198 0.000 2.083 164 L HA -0.257 4.084 4.340 0.001 0.000 0.209 164 L C 2.422 179.228 176.870 -0.107 0.000 1.083 164 L CA 1.244 56.005 54.840 -0.132 0.000 0.752 164 L CB -0.751 41.141 42.059 -0.278 0.000 0.899 164 L HN 0.244 nan 8.230 nan 0.000 0.433 165 Y N -1.258 118.974 120.300 -0.113 0.000 2.181 165 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 165 Y C 2.500 178.499 175.900 0.165 0.000 1.146 165 Y CA 1.483 59.596 58.100 0.021 0.000 1.164 165 Y CB -0.395 38.100 38.460 0.058 0.000 0.982 165 Y HN 0.067 nan 8.280 nan 0.000 0.515 166 Y N -1.600 118.806 120.300 0.177 0.000 2.220 166 Y HA -0.150 4.401 4.550 0.002 0.000 0.291 166 Y C 2.523 178.472 175.900 0.082 0.000 1.129 166 Y CA 0.310 58.478 58.100 0.113 0.000 1.161 166 Y CB -1.289 37.205 38.460 0.056 0.000 0.997 166 Y HN -0.107 nan 8.280 nan 0.000 0.522 167 V N 0.233 120.288 119.914 0.235 0.000 2.427 167 V HA -0.247 3.874 4.120 0.001 0.000 0.248 167 V C 2.327 178.505 176.094 0.140 0.000 1.051 167 V CA 1.999 64.392 62.300 0.154 0.000 1.048 167 V CB -0.488 31.441 31.823 0.178 0.000 0.666 167 V HN 0.379 nan 8.190 nan 0.000 0.456 168 E N 0.158 120.445 120.200 0.146 0.000 2.153 168 E HA -0.255 4.096 4.350 0.001 0.000 0.194 168 E C 2.100 178.776 176.600 0.125 0.000 0.988 168 E CA 1.324 57.793 56.400 0.115 0.000 0.811 168 E CB -0.003 29.737 29.700 0.067 0.000 0.746 168 E HN 0.710 nan 8.360 nan 0.000 0.466 169 E N 0.038 120.336 120.200 0.164 0.000 2.204 169 E HA -0.166 4.184 4.350 0.001 0.000 0.194 169 E C 2.001 178.658 176.600 0.095 0.000 0.989 169 E CA 0.597 57.082 56.400 0.141 0.000 0.824 169 E CB 0.068 29.870 29.700 0.171 0.000 0.756 169 E HN 0.208 nan 8.360 nan 0.000 0.477 170 L N 0.467 121.743 121.223 0.089 0.000 2.162 170 L HA 0.061 4.402 4.340 0.001 0.000 0.205 170 L C -0.123 176.777 176.870 0.050 0.000 1.086 170 L CA 1.183 56.057 54.840 0.057 0.000 0.778 170 L CB 0.805 42.890 42.059 0.043 0.000 0.928 170 L HN -0.127 nan 8.230 nan 0.000 0.446 171 D N -1.904 118.531 120.400 0.059 0.000 2.301 171 D HA 0.077 4.718 4.640 0.001 0.000 0.203 171 D C 0.550 176.894 176.300 0.072 0.000 1.300 171 D CA 0.645 54.678 54.000 0.054 0.000 0.899 171 D CB 0.812 41.635 40.800 0.038 0.000 1.597 171 D HN 0.138 nan 8.370 nan 0.000 0.538 172 S N 1.254 116.996 115.700 0.070 0.000 2.474 172 S HA -0.141 4.330 4.470 0.001 0.000 0.235 172 S C 1.743 176.395 174.600 0.085 0.000 0.997 172 S CA 1.204 59.450 58.200 0.075 0.000 0.949 172 S CB -0.173 63.062 63.200 0.060 0.000 0.766 172 S HN 0.403 nan 8.310 nan 0.000 0.517 173 S N 1.777 117.526 115.700 0.081 0.000 2.496 173 S HA 0.183 4.654 4.470 0.001 0.000 0.224 173 S C 1.724 176.404 174.600 0.135 0.000 0.996 173 S CA 0.152 58.404 58.200 0.087 0.000 0.927 173 S CB -0.780 62.457 63.200 0.062 0.000 0.774 173 S HN 0.536 nan 8.310 nan 0.000 0.524 174 L N 0.576 121.890 121.223 0.151 0.000 2.191 174 L HA 0.127 4.468 4.340 0.001 0.000 0.212 174 L C 2.426 179.565 176.870 0.448 0.000 1.103 174 L CA 1.172 56.128 54.840 0.194 0.000 0.769 174 L CB -0.431 41.656 42.059 0.047 0.000 0.908 174 L HN 0.373 nan 8.230 nan 0.000 0.438 175 I N -0.362 120.491 120.570 0.471 0.000 3.578 175 I HA -0.155 4.016 4.170 0.001 0.000 0.295 175 I C 2.405 178.752 176.117 0.383 0.000 1.280 175 I CA 0.420 62.040 61.300 0.534 0.000 1.347 175 I CB 0.136 38.279 38.000 0.239 0.000 1.051 175 I HN 0.288 nan 8.210 nan 0.000 0.460 176 S N 0.848 116.695 115.700 0.245 0.000 2.383 176 S HA -0.168 4.303 4.470 0.001 0.000 0.229 176 S C 1.418 176.028 174.600 0.017 0.000 1.030 176 S CA 1.294 59.557 58.200 0.104 0.000 1.002 176 S CB -0.490 62.748 63.200 0.064 0.000 0.829 176 S HN 0.467 nan 8.310 nan 0.000 0.467 177 N N 0.961 119.612 118.700 -0.081 0.000 2.362 177 N HA 0.268 5.009 4.740 0.001 0.000 0.204 177 N C -1.189 173.897 175.510 -0.707 0.000 1.166 177 N CA 0.099 52.909 53.050 -0.400 0.000 0.831 177 N CB -0.187 37.986 38.487 -0.523 0.000 1.008 177 N HN 0.490 nan 8.380 nan 0.000 0.472 178 F N 0.215 120.181 119.950 0.026 0.000 2.660 178 F HA 0.350 4.877 4.527 0.001 0.000 0.352 178 F C -1.512 174.254 175.800 -0.058 0.000 1.257 178 F CA -1.899 56.091 58.000 -0.017 0.000 1.200 178 F CB 1.721 40.699 39.000 -0.037 0.000 1.473 178 F HN -0.134 nan 8.300 nan 0.000 0.561 179 P HA -0.192 nan 4.420 nan 0.000 0.215 179 P C 1.691 178.994 177.300 0.005 0.000 1.153 179 P CA 1.540 64.646 63.100 0.011 0.000 0.853 179 P CB 0.539 32.233 31.700 -0.010 0.000 0.788 180 L N -1.335 119.898 121.223 0.016 0.000 2.093 180 L HA -0.119 4.222 4.340 0.001 0.000 0.208 180 L C 2.842 179.689 176.870 -0.039 0.000 1.085 180 L CA 1.137 55.974 54.840 -0.005 0.000 0.755 180 L CB -0.980 41.083 42.059 0.007 0.000 0.904 180 L HN -0.076 nan 8.230 nan 0.000 0.435 181 L N -0.193 120.997 121.223 -0.054 0.000 2.046 181 L HA -0.211 4.130 4.340 0.001 0.000 0.208 181 L C 2.659 179.436 176.870 -0.156 0.000 1.077 181 L CA 1.370 56.111 54.840 -0.164 0.000 0.747 181 L CB -0.453 41.407 42.059 -0.333 0.000 0.896 181 L HN 0.215 nan 8.230 nan 0.000 0.432 182 K N 0.033 120.375 120.400 -0.097 0.000 2.103 182 K HA -0.168 4.152 4.320 0.001 0.000 0.207 182 K C 2.208 178.765 176.600 -0.072 0.000 1.048 182 K CA 1.451 57.689 56.287 -0.082 0.000 0.930 182 K CB -0.247 32.231 32.500 -0.038 0.000 0.716 182 K HN 0.303 nan 8.250 nan 0.000 0.444 183 A N 1.228 124.013 122.820 -0.058 0.000 1.897 183 A HA -0.115 4.206 4.320 0.001 0.000 0.215 183 A C 2.089 179.633 177.584 -0.066 0.000 1.181 183 A CA 0.899 52.906 52.037 -0.051 0.000 0.620 183 A CB -0.464 18.512 19.000 -0.040 0.000 0.821 183 A HN 0.225 nan 8.150 nan 0.000 0.443 184 L N 0.206 121.379 121.223 -0.083 0.000 1.989 184 L HA -0.178 4.163 4.340 0.001 0.000 0.211 184 L C 2.330 179.153 176.870 -0.078 0.000 1.071 184 L CA 2.735 57.517 54.840 -0.096 0.000 0.749 184 L CB -0.560 41.436 42.059 -0.106 0.000 0.890 184 L HN 0.456 nan 8.230 nan 0.000 0.431 185 K N -1.410 118.930 120.400 -0.100 0.000 2.059 185 K HA -0.222 4.099 4.320 0.001 0.000 0.212 185 K C 1.838 178.428 176.600 -0.017 0.000 1.050 185 K CA 2.271 58.503 56.287 -0.092 0.000 0.927 185 K CB -0.282 32.100 32.500 -0.197 0.000 0.714 185 K HN 0.484 nan 8.250 nan 0.000 0.447 186 T N 0.291 114.829 114.554 -0.026 0.000 2.777 186 T HA -0.107 4.243 4.350 0.001 0.000 0.266 186 T C 1.855 176.570 174.700 0.024 0.000 1.040 186 T CA 1.187 63.293 62.100 0.010 0.000 1.141 186 T CB -0.183 68.683 68.868 -0.004 0.000 0.868 186 T HN 0.305 nan 8.240 nan 0.000 0.444 187 R N 0.429 120.924 120.500 -0.008 0.000 2.070 187 R HA -0.064 4.276 4.340 0.001 0.000 0.232 187 R C 2.368 178.681 176.300 0.022 0.000 1.138 187 R CA 1.363 57.452 56.100 -0.017 0.000 0.936 187 R CB -0.353 29.896 30.300 -0.085 0.000 0.839 187 R HN 0.247 nan 8.270 nan 0.000 0.429 188 I N 0.780 121.371 120.570 0.035 0.000 2.208 188 I HA -0.235 3.936 4.170 0.001 0.000 0.245 188 I C 2.150 178.357 176.117 0.150 0.000 1.097 188 I CA 1.426 62.788 61.300 0.103 0.000 1.363 188 I CB -1.261 36.807 38.000 0.113 0.000 1.051 188 I HN 0.157 nan 8.210 nan 0.000 0.413 189 S N 1.170 116.975 115.700 0.175 0.000 2.440 189 S HA -0.125 4.346 4.470 0.001 0.000 0.238 189 S C 1.548 176.225 174.600 0.128 0.000 1.010 189 S CA 0.997 59.321 58.200 0.208 0.000 0.972 189 S CB -0.255 63.105 63.200 0.268 0.000 0.774 189 S HN 0.480 nan 8.310 nan 0.000 0.501 190 N N 0.750 119.506 118.700 0.093 0.000 2.280 190 N HA 0.223 4.964 4.740 0.001 0.000 0.192 190 N C -0.168 175.379 175.510 0.061 0.000 1.109 190 N CA 0.028 53.117 53.050 0.065 0.000 0.855 190 N CB -0.000 38.516 38.487 0.048 0.000 0.974 190 N HN 0.376 nan 8.380 nan 0.000 0.482 191 L N 2.049 123.318 121.223 0.076 0.000 2.559 191 L HA 0.036 4.377 4.340 0.001 0.000 0.274 191 L C -0.978 175.925 176.870 0.055 0.000 1.205 191 L CA -1.021 53.864 54.840 0.075 0.000 0.907 191 L CB 0.292 42.410 42.059 0.099 0.000 1.153 191 L HN -0.150 nan 8.230 nan 0.000 0.490 192 P HA -0.233 nan 4.420 nan 0.000 0.216 192 P C 1.617 178.928 177.300 0.018 0.000 1.157 192 P CA 1.894 65.009 63.100 0.025 0.000 0.880 192 P CB 0.002 31.713 31.700 0.019 0.000 0.791 193 T N -3.354 111.210 114.554 0.017 0.000 2.746 193 T HA -0.120 4.231 4.350 0.001 0.000 0.267 193 T C 1.800 176.509 174.700 0.016 0.000 1.039 193 T CA 1.598 63.700 62.100 0.003 0.000 1.142 193 T CB -1.479 67.380 68.868 -0.014 0.000 0.866 193 T HN -0.094 nan 8.240 nan 0.000 0.444 194 V N 1.829 121.765 119.914 0.037 0.000 2.407 194 V HA -0.012 4.108 4.120 0.001 0.000 0.245 194 V C 2.788 178.910 176.094 0.046 0.000 1.041 194 V CA 1.650 63.984 62.300 0.056 0.000 1.040 194 V CB -0.700 31.199 31.823 0.125 0.000 0.671 194 V HN 0.507 nan 8.190 nan 0.000 0.455 195 K N 0.739 121.164 120.400 0.042 0.000 2.063 195 K HA -0.271 4.050 4.320 0.001 0.000 0.208 195 K C 2.294 178.886 176.600 -0.013 0.000 1.048 195 K CA 1.918 58.217 56.287 0.020 0.000 0.928 195 K CB -0.164 32.352 32.500 0.026 0.000 0.713 195 K HN 0.388 nan 8.250 nan 0.000 0.442 196 K N -0.197 120.201 120.400 -0.003 0.000 2.057 196 K HA -0.178 4.143 4.320 0.001 0.000 0.207 196 K C 2.038 178.616 176.600 -0.036 0.000 1.049 196 K CA 1.417 57.691 56.287 -0.021 0.000 0.931 196 K CB -0.244 32.250 32.500 -0.011 0.000 0.714 196 K HN 0.155 nan 8.250 nan 0.000 0.440 197 F N 1.548 121.382 119.950 -0.194 0.000 2.234 197 F HA -0.062 4.465 4.527 0.001 0.000 0.299 197 F C 1.585 177.176 175.800 -0.348 0.000 1.087 197 F CA 1.050 58.877 58.000 -0.289 0.000 1.340 197 F CB 0.038 38.803 39.000 -0.392 0.000 1.031 197 F HN -0.030 nan 8.300 nan 0.000 0.500 198 L N -0.285 120.761 121.223 -0.296 0.000 2.478 198 L HA -0.027 4.314 4.340 0.001 0.000 0.223 198 L C 0.874 177.582 176.870 -0.269 0.000 1.140 198 L CA 0.166 54.788 54.840 -0.363 0.000 0.842 198 L CB -0.537 41.394 42.059 -0.213 0.000 0.953 198 L HN 0.088 nan 8.230 nan 0.000 0.452 199 Q N 0.261 119.934 119.800 -0.210 0.000 2.373 199 Q HA 0.166 4.507 4.340 0.001 0.000 0.255 199 Q C -2.082 173.812 176.000 -0.176 0.000 0.980 199 Q CA -1.706 54.007 55.803 -0.149 0.000 0.882 199 Q CB 0.781 29.457 28.738 -0.103 0.000 1.249 199 Q HN -0.093 nan 8.270 nan 0.000 0.438 200 P HA -0.036 nan 4.420 nan 0.000 0.267 200 P C 0.130 177.356 177.300 -0.123 0.000 1.201 200 P CA 1.103 64.132 63.100 -0.118 0.000 0.775 200 P CB 0.401 32.054 31.700 -0.077 0.000 0.854 201 G N 0.737 109.464 108.800 -0.122 0.000 2.184 201 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 201 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 201 G C 0.425 175.244 174.900 -0.135 0.000 0.975 201 G CA 0.442 45.477 45.100 -0.109 0.000 0.642 201 G HN 0.858 nan 8.290 nan 0.000 0.536 202 S N -0.183 115.395 115.700 -0.203 0.000 2.655 202 S HA 0.632 5.103 4.470 0.001 0.000 0.265 202 S C -0.801 173.668 174.600 -0.219 0.000 1.240 202 S CA -0.466 57.588 58.200 -0.243 0.000 0.986 202 S CB 1.665 64.634 63.200 -0.385 0.000 0.985 202 S HN -0.025 nan 8.310 nan 0.000 0.562 203 P HA 0.038 nan 4.420 nan 0.000 0.231 203 P C 0.345 177.660 177.300 0.024 0.000 1.158 203 P CA 0.371 63.506 63.100 0.059 0.000 0.763 203 P CB -0.022 31.827 31.700 0.249 0.000 0.805 204 R N 1.343 121.575 120.500 -0.446 0.000 2.585 204 R HA 0.031 4.372 4.340 0.001 0.000 0.275 204 R C 0.139 176.333 176.300 -0.177 0.000 1.018 204 R CA 0.486 56.271 56.100 -0.524 0.000 1.072 204 R CB 0.260 29.856 30.300 -1.173 0.000 0.953 204 R HN -0.116 nan 8.270 nan 0.000 0.419 205 K N 5.155 125.551 120.400 -0.007 0.000 2.156 205 K HA 0.431 4.752 4.320 0.001 0.000 0.250 205 K C -2.297 174.310 176.600 0.011 0.000 0.955 205 K CA -2.056 54.231 56.287 -0.000 0.000 0.855 205 K CB 1.496 34.018 32.500 0.036 0.000 1.101 205 K HN 0.537 nan 8.250 nan 0.000 0.434 206 P HA 0.243 nan 4.420 nan 0.000 0.274 206 P C -2.575 174.731 177.300 0.010 0.000 1.246 206 P CA -1.485 61.613 63.100 -0.003 0.000 0.795 206 P CB -0.516 31.171 31.700 -0.022 0.000 1.006 207 P HA 0.098 nan 4.420 nan 0.000 0.268 207 P C -0.333 176.976 177.300 0.015 0.000 1.205 207 P CA 0.174 63.268 63.100 -0.010 0.000 0.771 207 P CB 0.095 31.797 31.700 0.003 0.000 0.858 208 A N 2.878 125.714 122.820 0.027 0.000 2.477 208 A HA 0.340 4.660 4.320 0.001 0.000 0.246 208 A C 0.354 177.970 177.584 0.052 0.000 1.078 208 A CA -0.037 52.044 52.037 0.073 0.000 0.770 208 A CB -0.347 18.716 19.000 0.105 0.000 1.011 208 A HN 0.611 nan 8.150 nan 0.000 0.494 209 D N 1.206 121.642 120.400 0.059 0.000 2.592 209 D HA 0.565 5.205 4.640 0.001 0.000 0.259 209 D C 1.035 177.366 176.300 0.052 0.000 1.144 209 D CA -0.051 53.976 54.000 0.045 0.000 1.080 209 D CB 0.685 41.506 40.800 0.034 0.000 1.225 209 D HN 0.386 nan 8.370 nan 0.000 0.619 210 A N -0.045 122.799 122.820 0.039 0.000 1.892 210 A HA -0.275 4.045 4.320 0.001 0.000 0.218 210 A C 1.968 179.576 177.584 0.039 0.000 1.188 210 A CA 2.486 54.544 52.037 0.036 0.000 0.631 210 A CB -0.935 18.080 19.000 0.024 0.000 0.822 210 A HN 0.681 nan 8.150 nan 0.000 0.447 211 K N -0.404 120.018 120.400 0.037 0.000 2.009 211 K HA -0.155 4.166 4.320 0.001 0.000 0.210 211 K C 2.155 178.791 176.600 0.061 0.000 1.049 211 K CA 1.505 57.815 56.287 0.037 0.000 0.929 211 K CB -0.397 32.122 32.500 0.031 0.000 0.714 211 K HN 0.371 nan 8.250 nan 0.000 0.440 212 A N 1.272 124.148 122.820 0.093 0.000 1.933 212 A HA -0.151 4.170 4.320 0.001 0.000 0.218 212 A C 2.054 179.726 177.584 0.147 0.000 1.175 212 A CA 1.428 53.565 52.037 0.168 0.000 0.628 212 A CB -0.581 18.552 19.000 0.222 0.000 0.814 212 A HN 0.441 nan 8.150 nan 0.000 0.444 213 L N 0.413 121.702 121.223 0.110 0.000 2.046 213 L HA -0.170 4.171 4.340 0.001 0.000 0.208 213 L C 2.369 179.265 176.870 0.043 0.000 1.077 213 L CA 2.764 57.670 54.840 0.109 0.000 0.747 213 L CB -0.593 41.527 42.059 0.102 0.000 0.896 213 L HN 0.632 nan 8.230 nan 0.000 0.432 214 E N -0.344 119.864 120.200 0.014 0.000 2.077 214 E HA -0.278 4.072 4.350 0.001 0.000 0.193 214 E C 1.857 178.432 176.600 -0.043 0.000 0.989 214 E CA 1.737 58.117 56.400 -0.033 0.000 0.800 214 E CB -0.273 29.417 29.700 -0.017 0.000 0.746 214 E HN 0.728 nan 8.360 nan 0.000 0.452 215 E N 0.245 120.448 120.200 0.004 0.000 2.106 215 E HA -0.143 4.208 4.350 0.001 0.000 0.192 215 E C 2.057 178.639 176.600 -0.029 0.000 0.984 215 E CA 0.942 57.348 56.400 0.010 0.000 0.806 215 E CB -0.100 29.650 29.700 0.083 0.000 0.750 215 E HN 0.410 nan 8.360 nan 0.000 0.458 216 A N 1.295 124.097 122.820 -0.030 0.000 1.968 216 A HA -0.122 4.199 4.320 0.001 0.000 0.217 216 A C 2.016 179.651 177.584 0.085 0.000 1.169 216 A CA 0.838 52.869 52.037 -0.010 0.000 0.638 216 A CB -0.242 18.709 19.000 -0.082 0.000 0.812 216 A HN 0.052 nan 8.150 nan 0.000 0.446 217 R N -0.003 120.357 120.500 -0.233 0.000 2.081 217 R HA -0.122 4.219 4.340 0.001 0.000 0.235 217 R C 2.073 178.178 176.300 -0.324 0.000 1.131 217 R CA 1.727 57.433 56.100 -0.656 0.000 0.960 217 R CB -0.249 29.693 30.300 -0.596 0.000 0.856 217 R HN 0.506 nan 8.270 nan 0.000 0.436 218 K N 0.178 120.461 120.400 -0.195 0.000 2.097 218 K HA -0.076 4.245 4.320 0.001 0.000 0.205 218 K C 2.051 178.559 176.600 -0.154 0.000 1.050 218 K CA 1.162 57.362 56.287 -0.145 0.000 0.938 218 K CB -0.028 32.408 32.500 -0.105 0.000 0.718 218 K HN 0.177 nan 8.250 nan 0.000 0.442 219 I N -0.376 120.068 120.570 -0.209 0.000 2.235 219 I HA -0.175 3.996 4.170 0.001 0.000 0.241 219 I C 1.462 177.328 176.117 -0.418 0.000 1.085 219 I CA 1.231 62.299 61.300 -0.388 0.000 1.378 219 I CB -0.038 37.571 38.000 -0.652 0.000 1.076 219 I HN -0.003 nan 8.210 nan 0.000 0.415 220 F N 0.560 120.512 119.950 0.003 0.000 2.765 220 F HA 0.254 4.782 4.527 0.001 0.000 0.302 220 F C 0.620 176.487 175.800 0.112 0.000 1.111 220 F CA -0.289 57.766 58.000 0.092 0.000 1.359 220 F CB -0.259 38.849 39.000 0.179 0.000 1.097 220 F HN -0.133 nan 8.300 nan 0.000 0.577 221 R N 0.878 121.438 120.500 0.100 0.000 3.127 221 R HA -0.230 4.111 4.340 0.001 0.000 0.247 221 R C -0.774 175.580 176.300 0.090 0.000 0.896 221 R CA 0.491 56.595 56.100 0.008 0.000 0.624 221 R CB -2.412 27.898 30.300 0.017 0.000 1.154 221 R HN 0.450 nan 8.270 nan 0.000 0.474 222 F N 0.000 119.974 119.950 0.040 0.000 2.286 222 F HA 0.000 4.528 4.527 0.001 0.000 0.279 222 F CA 0.000 58.013 58.000 0.021 0.000 1.383 222 F CB 0.000 39.007 39.000 0.012 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574