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 1v7m_1_X DATA FIRST_RESID 7 DATA SEQUENCE cDLRVLSKLL RDSHVLHSRL SQcPEVHPLP TPVLLPAVDF SLGEWKTQME DATA SEQUENCE ETKAQDILGA VTLLLEGVMA ARGQLGPTcL SSLLGQLSGQ VRLLLGALQS DATA SEQUENCE LLGTQLPPQG RTTAHKDPNA IFLSFQHLLR GKVRFLMLVG GSTLc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.097 174.090 0.011 0.000 1.270 7 c CA 0.000 56.335 56.329 0.011 0.000 1.963 7 c CB 0.000 42.516 42.510 0.011 0.000 2.134 8 D N 0.822 121.230 120.400 0.013 0.000 2.615 8 D HA 0.511 5.151 4.640 -0.000 0.000 0.267 8 D C -0.615 175.694 176.300 0.015 0.000 1.236 8 D CA -0.446 53.562 54.000 0.013 0.000 0.839 8 D CB 1.052 41.860 40.800 0.013 0.000 1.380 8 D HN 0.229 nan 8.370 nan 0.000 0.433 9 L N -0.378 120.854 121.223 0.014 0.000 3.014 9 L HA 0.338 4.678 4.340 -0.000 0.000 0.263 9 L C 0.641 177.520 176.870 0.015 0.000 1.207 9 L CA -0.233 54.616 54.840 0.015 0.000 1.017 9 L CB -0.088 41.978 42.059 0.012 0.000 1.360 9 L HN 0.454 nan 8.230 nan 0.000 0.560 10 R N -1.980 118.529 120.500 0.015 0.000 2.468 10 R HA 0.149 4.489 4.340 -0.000 0.000 0.280 10 R C 1.566 177.878 176.300 0.020 0.000 0.963 10 R CA 0.600 56.709 56.100 0.015 0.000 1.083 10 R CB -0.859 29.449 30.300 0.014 0.000 1.200 10 R HN 0.175 nan 8.270 nan 0.000 0.541 11 V N -0.425 119.503 119.914 0.024 0.000 2.407 11 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 11 V C 1.756 177.868 176.094 0.029 0.000 1.055 11 V CA 1.545 63.864 62.300 0.031 0.000 1.049 11 V CB -0.292 31.552 31.823 0.035 0.000 0.662 11 V HN 0.381 nan 8.190 nan 0.000 0.455 12 L N 1.325 122.560 121.223 0.020 0.000 2.046 12 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 12 L C 2.600 179.470 176.870 -0.000 0.000 1.077 12 L CA 2.646 57.489 54.840 0.004 0.000 0.747 12 L CB -0.622 41.439 42.059 0.003 0.000 0.896 12 L HN 0.457 nan 8.230 nan 0.000 0.432 13 S N -0.352 115.353 115.700 0.008 0.000 2.357 13 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 13 S C 1.862 176.472 174.600 0.016 0.000 1.031 13 S CA 1.386 59.591 58.200 0.009 0.000 0.982 13 S CB -0.397 62.809 63.200 0.010 0.000 0.853 13 S HN 0.456 nan 8.310 nan 0.000 0.458 14 K N 1.640 122.054 120.400 0.023 0.000 2.009 14 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 14 K C 1.827 178.453 176.600 0.042 0.000 1.049 14 K CA 1.243 57.550 56.287 0.033 0.000 0.929 14 K CB -0.784 31.737 32.500 0.035 0.000 0.714 14 K HN 0.112 nan 8.250 nan 0.000 0.440 15 L N 0.774 122.021 121.223 0.040 0.000 2.081 15 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 15 L C 2.302 179.179 176.870 0.012 0.000 1.080 15 L CA 1.562 56.430 54.840 0.048 0.000 0.754 15 L CB -0.619 41.465 42.059 0.041 0.000 0.893 15 L HN 0.275 nan 8.230 nan 0.000 0.433 16 L N -2.102 119.114 121.223 -0.011 0.000 2.095 16 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 16 L C 2.705 179.597 176.870 0.038 0.000 1.080 16 L CA 0.494 55.322 54.840 -0.020 0.000 0.759 16 L CB -0.361 41.679 42.059 -0.032 0.000 0.914 16 L HN 0.164 nan 8.230 nan 0.000 0.439 17 R N 0.816 121.343 120.500 0.044 0.000 2.223 17 R HA -0.262 4.078 4.340 -0.000 0.000 0.229 17 R C 1.846 178.204 176.300 0.097 0.000 1.105 17 R CA 2.642 58.780 56.100 0.064 0.000 0.880 17 R CB -1.052 29.279 30.300 0.051 0.000 0.853 17 R HN 0.367 nan 8.270 nan 0.000 0.429 18 D N -0.316 120.142 120.400 0.097 0.000 2.123 18 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 18 D C 1.872 178.272 176.300 0.167 0.000 0.992 18 D CA 1.525 55.596 54.000 0.118 0.000 0.833 18 D CB -0.499 40.370 40.800 0.114 0.000 0.954 18 D HN 0.188 nan 8.370 nan 0.000 0.455 19 S N -0.579 115.230 115.700 0.182 0.000 2.380 19 S HA -0.338 4.132 4.470 -0.000 0.000 0.229 19 S C 1.942 176.718 174.600 0.294 0.000 1.050 19 S CA 1.872 60.219 58.200 0.246 0.000 1.100 19 S CB -0.382 62.889 63.200 0.120 0.000 0.984 19 S HN 0.378 nan 8.310 nan 0.000 0.434 20 H N 0.025 119.186 119.070 0.152 0.000 2.395 20 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 20 H C 2.010 177.399 175.328 0.102 0.000 1.070 20 H CA 1.417 57.549 56.048 0.141 0.000 1.356 20 H CB -0.480 29.329 29.762 0.079 0.000 1.401 20 H HN 0.214 nan 8.280 nan 0.000 0.524 21 V N 0.695 120.684 119.914 0.125 0.000 2.222 21 V HA -0.365 3.755 4.120 -0.000 0.000 0.252 21 V C 2.619 178.728 176.094 0.024 0.000 1.060 21 V CA 2.277 64.612 62.300 0.060 0.000 1.027 21 V CB -0.886 30.982 31.823 0.074 0.000 0.644 21 V HN 0.400 nan 8.190 nan 0.000 0.448 22 L N -0.980 120.303 121.223 0.100 0.000 2.012 22 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 22 L C 2.668 179.578 176.870 0.067 0.000 1.073 22 L CA 2.123 57.051 54.840 0.148 0.000 0.748 22 L CB -0.791 41.439 42.059 0.286 0.000 0.891 22 L HN 0.521 nan 8.230 nan 0.000 0.431 23 H N -0.548 118.444 119.070 -0.130 0.000 2.289 23 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 23 H C 2.472 177.439 175.328 -0.601 0.000 1.091 23 H CA 1.886 57.556 56.048 -0.629 0.000 1.274 23 H CB -0.339 29.164 29.762 -0.430 0.000 1.364 23 H HN 0.156 nan 8.280 nan 0.000 0.490 24 S N -0.236 115.145 115.700 -0.532 0.000 2.372 24 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 24 S C 2.224 176.669 174.600 -0.257 0.000 1.044 24 S CA 1.659 59.600 58.200 -0.432 0.000 1.050 24 S CB -0.261 62.769 63.200 -0.283 0.000 0.901 24 S HN 0.461 nan 8.310 nan 0.000 0.447 25 R N 0.413 120.811 120.500 -0.170 0.000 2.332 25 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 25 R C 1.950 178.188 176.300 -0.103 0.000 1.160 25 R CA 0.894 56.935 56.100 -0.098 0.000 1.020 25 R CB -0.371 29.906 30.300 -0.039 0.000 0.859 25 R HN 0.402 nan 8.270 nan 0.000 0.478 26 L N -0.177 120.943 121.223 -0.171 0.000 2.376 26 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 26 L C 1.556 178.368 176.870 -0.096 0.000 1.133 26 L CA 1.364 56.115 54.840 -0.148 0.000 0.816 26 L CB -0.398 41.508 42.059 -0.256 0.000 0.933 26 L HN -0.008 nan 8.230 nan 0.000 0.449 27 S N -0.029 115.607 115.700 -0.105 0.000 2.456 27 S HA -0.387 4.083 4.470 -0.000 0.000 0.232 27 S C 1.706 176.280 174.600 -0.045 0.000 1.046 27 S CA 1.915 60.071 58.200 -0.072 0.000 1.175 27 S CB -0.455 62.700 63.200 -0.075 0.000 1.129 27 S HN 0.618 nan 8.310 nan 0.000 0.420 28 Q N -0.177 119.599 119.800 -0.039 0.000 2.303 28 Q HA -0.254 4.086 4.340 -0.000 0.000 0.221 28 Q C 0.839 176.828 176.000 -0.018 0.000 1.081 28 Q CA 1.675 57.463 55.803 -0.025 0.000 0.985 28 Q CB -1.180 27.545 28.738 -0.021 0.000 1.093 28 Q HN 0.601 nan 8.270 nan 0.000 0.464 29 c N 2.536 121.125 118.600 -0.019 0.000 2.663 29 c HA 0.149 4.719 4.570 -0.000 0.000 0.398 29 c C -1.924 172.160 174.090 -0.009 0.000 1.356 29 c CA -1.377 54.945 56.329 -0.012 0.000 1.629 29 c CB -0.649 41.857 42.510 -0.008 0.000 2.402 29 c HN 0.314 nan 8.230 nan 0.000 0.598 30 P HA 0.294 nan 4.420 nan 0.000 0.277 30 P C -0.306 176.988 177.300 -0.010 0.000 1.354 30 P CA 0.691 63.787 63.100 -0.005 0.000 0.891 30 P CB 0.423 32.118 31.700 -0.008 0.000 1.058 31 E N 1.209 121.414 120.200 0.009 0.000 7.482 31 E HA -0.040 4.310 4.350 -0.000 0.000 0.413 31 E C -0.874 175.741 176.600 0.026 0.000 0.576 31 E CA 0.125 56.535 56.400 0.017 0.000 1.334 31 E CB -1.038 28.613 29.700 -0.081 0.000 0.936 31 E HN 0.272 nan 8.360 nan 0.000 0.262 32 V N 0.969 120.942 119.914 0.098 0.000 3.138 32 V HA 0.343 4.463 4.120 -0.000 0.000 0.307 32 V C -0.167 176.035 176.094 0.181 0.000 0.985 32 V CA -0.867 61.492 62.300 0.099 0.000 1.291 32 V CB 0.725 32.585 31.823 0.061 0.000 0.933 32 V HN 0.633 nan 8.190 nan 0.000 0.504 33 H N 3.059 122.143 119.070 0.022 0.000 2.886 33 H HA 0.414 4.970 4.556 -0.000 0.000 0.329 33 H C -2.368 172.977 175.328 0.029 0.000 1.044 33 H CA -1.278 54.784 56.048 0.022 0.000 1.456 33 H CB 1.009 30.782 29.762 0.019 0.000 1.464 33 H HN 0.335 nan 8.280 nan 0.000 0.573 34 P HA -0.145 nan 4.420 nan 0.000 0.259 34 P C -0.231 177.121 177.300 0.087 0.000 1.163 34 P CA 0.065 63.205 63.100 0.066 0.000 0.760 34 P CB 0.349 32.057 31.700 0.014 0.000 0.762 35 L N 7.477 128.751 121.223 0.085 0.000 2.461 35 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 35 L C -0.826 176.080 176.870 0.059 0.000 1.197 35 L CA -1.493 53.395 54.840 0.080 0.000 0.836 35 L CB -0.669 41.428 42.059 0.063 0.000 1.105 35 L HN 0.351 nan 8.230 nan 0.000 0.477 36 P HA -0.137 nan 4.420 nan 0.000 0.216 36 P C 0.092 177.408 177.300 0.026 0.000 1.167 36 P CA 1.519 64.644 63.100 0.042 0.000 0.933 36 P CB -0.069 31.655 31.700 0.041 0.000 0.793 37 T N -0.207 114.361 114.554 0.024 0.000 2.859 37 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 37 T C -2.652 172.059 174.700 0.019 0.000 1.005 37 T CA -2.018 60.091 62.100 0.015 0.000 1.025 37 T CB 1.311 70.186 68.868 0.010 0.000 0.977 37 T HN -0.083 nan 8.240 nan 0.000 0.458 38 P HA 0.431 nan 4.420 nan 0.000 0.277 38 P C -1.036 176.273 177.300 0.016 0.000 1.240 38 P CA -0.561 62.548 63.100 0.015 0.000 0.798 38 P CB 0.652 32.348 31.700 -0.008 0.000 0.979 39 V N 4.026 123.961 119.914 0.035 0.000 2.444 39 V HA 0.231 4.351 4.120 -0.000 0.000 0.294 39 V C 0.251 176.371 176.094 0.043 0.000 1.022 39 V CA -0.811 61.508 62.300 0.033 0.000 0.850 39 V CB 1.412 33.255 31.823 0.032 0.000 0.992 39 V HN 0.396 nan 8.190 nan 0.000 0.426 40 L N 6.891 128.124 121.223 0.018 0.000 2.462 40 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 40 L C -0.641 176.244 176.870 0.025 0.000 1.166 40 L CA 0.349 55.199 54.840 0.015 0.000 0.880 40 L CB 0.284 42.342 42.059 -0.002 0.000 1.142 40 L HN 0.475 nan 8.230 nan 0.000 0.473 41 L N 3.991 125.241 121.223 0.045 0.000 2.518 41 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 41 L C -2.580 174.307 176.870 0.028 0.000 0.980 41 L CA -2.214 52.648 54.840 0.037 0.000 0.837 41 L CB 1.756 43.850 42.059 0.058 0.000 1.410 41 L HN 0.288 nan 8.230 nan 0.000 0.410 42 P HA -0.004 nan 4.420 nan 0.000 0.258 42 P C -0.291 176.994 177.300 -0.024 0.000 1.172 42 P CA 0.184 63.279 63.100 -0.008 0.000 0.762 42 P CB 0.412 32.110 31.700 -0.004 0.000 0.764 43 A N 3.849 126.647 122.820 -0.037 0.000 2.536 43 A HA 0.056 4.376 4.320 -0.000 0.000 0.234 43 A C 0.478 177.962 177.584 -0.167 0.000 1.076 43 A CA 0.123 52.120 52.037 -0.066 0.000 0.769 43 A CB 0.010 18.977 19.000 -0.055 0.000 1.020 43 A HN 0.397 nan 8.150 nan 0.000 0.508 44 V N 2.924 122.683 119.914 -0.257 0.000 2.260 44 V HA 0.142 4.262 4.120 -0.000 0.000 0.262 44 V C -0.574 175.255 176.094 -0.442 0.000 1.163 44 V CA 0.046 61.963 62.300 -0.638 0.000 1.194 44 V CB -0.352 31.066 31.823 -0.675 0.000 1.339 44 V HN 0.946 nan 8.190 nan 0.000 0.492 45 D N -0.181 120.072 120.400 -0.246 0.000 2.313 45 D HA 0.240 4.880 4.640 -0.000 0.000 0.239 45 D C 0.311 176.562 176.300 -0.081 0.000 1.142 45 D CA -0.482 53.464 54.000 -0.090 0.000 0.847 45 D CB 0.845 41.628 40.800 -0.029 0.000 1.082 45 D HN 0.239 nan 8.370 nan 0.000 0.480 46 F N 1.373 121.345 119.950 0.037 0.000 2.772 46 F HA 0.030 4.557 4.527 -0.000 0.000 0.302 46 F C 1.808 177.589 175.800 -0.032 0.000 1.225 46 F CA -0.018 57.993 58.000 0.018 0.000 1.429 46 F CB -0.113 38.902 39.000 0.026 0.000 1.104 46 F HN 0.341 nan 8.300 nan 0.000 0.550 47 S N 0.793 116.547 115.700 0.090 0.000 2.786 47 S HA 0.038 4.508 4.470 -0.000 0.000 0.223 47 S C 1.161 175.793 174.600 0.052 0.000 0.956 47 S CA 0.042 58.281 58.200 0.066 0.000 0.961 47 S CB -0.739 62.491 63.200 0.050 0.000 0.784 47 S HN 0.396 nan 8.310 nan 0.000 0.519 48 L N -1.502 119.728 121.223 0.011 0.000 2.968 48 L HA 0.567 4.907 4.340 -0.000 0.000 0.235 48 L C 1.366 178.313 176.870 0.128 0.000 1.323 48 L CA -0.272 54.590 54.840 0.037 0.000 1.159 48 L CB -0.530 41.402 42.059 -0.212 0.000 1.523 48 L HN 0.054 nan 8.230 nan 0.000 0.468 49 G N -0.753 108.122 108.800 0.125 0.000 2.426 49 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.214 49 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.214 49 G C 1.320 176.308 174.900 0.146 0.000 1.156 49 G CA 0.258 45.444 45.100 0.143 0.000 0.802 49 G HN 0.385 nan 8.290 nan 0.000 0.534 50 E N 0.393 120.674 120.200 0.136 0.000 2.021 50 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 50 E C 1.930 178.618 176.600 0.148 0.000 1.015 50 E CA 1.120 57.593 56.400 0.121 0.000 0.824 50 E CB -0.687 29.081 29.700 0.115 0.000 0.762 50 E HN 0.511 nan 8.360 nan 0.000 0.454 51 W N 1.187 122.490 121.300 0.004 0.000 2.336 51 W HA -0.220 4.440 4.660 -0.000 0.000 0.277 51 W C 1.795 178.327 176.519 0.023 0.000 1.211 51 W CA 1.640 58.986 57.345 0.001 0.000 1.187 51 W CB 0.110 29.553 29.460 -0.027 0.000 1.132 51 W HN -0.026 nan 8.180 nan 0.000 0.562 52 K N -0.214 120.296 120.400 0.183 0.000 2.296 52 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 52 K C 1.835 178.399 176.600 -0.061 0.000 1.048 52 K CA 1.699 58.027 56.287 0.068 0.000 0.966 52 K CB -0.647 32.005 32.500 0.254 0.000 0.754 52 K HN 0.321 nan 8.250 nan 0.000 0.466 53 T N -0.261 114.266 114.554 -0.045 0.000 2.995 53 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 53 T C 1.021 175.657 174.700 -0.107 0.000 1.091 53 T CA 0.335 62.404 62.100 -0.052 0.000 1.128 53 T CB 0.047 68.905 68.868 -0.017 0.000 0.891 53 T HN 0.149 nan 8.240 nan 0.000 0.492 54 Q N 0.655 120.342 119.800 -0.187 0.000 2.432 54 Q HA 0.216 4.556 4.340 -0.000 0.000 0.264 54 Q C -0.032 175.842 176.000 -0.210 0.000 1.035 54 Q CA -0.469 55.207 55.803 -0.211 0.000 0.908 54 Q CB 0.266 28.822 28.738 -0.304 0.000 1.280 54 Q HN 0.187 nan 8.270 nan 0.000 0.455 55 M N 2.262 121.773 119.600 -0.147 0.000 2.246 55 M HA -0.101 4.379 4.480 -0.000 0.000 0.327 55 M C 1.217 177.430 176.300 -0.145 0.000 1.090 55 M CA 0.593 55.823 55.300 -0.116 0.000 1.087 55 M CB 0.247 32.800 32.600 -0.078 0.000 1.587 55 M HN 0.555 nan 8.290 nan 0.000 0.444 56 E N 1.834 121.968 120.200 -0.110 0.000 2.085 56 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 56 E C 1.472 178.026 176.600 -0.078 0.000 0.994 56 E CA 1.511 57.850 56.400 -0.103 0.000 0.801 56 E CB -0.184 29.481 29.700 -0.058 0.000 0.743 56 E HN 0.765 nan 8.360 nan 0.000 0.453 57 E N -0.028 120.140 120.200 -0.053 0.000 2.110 57 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 57 E C 1.824 178.406 176.600 -0.030 0.000 0.988 57 E CA 1.369 57.751 56.400 -0.029 0.000 0.804 57 E CB 0.130 29.818 29.700 -0.020 0.000 0.745 57 E HN 0.105 nan 8.360 nan 0.000 0.458 58 T N 0.455 114.973 114.554 -0.060 0.000 2.904 58 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 58 T C 1.561 176.211 174.700 -0.084 0.000 1.059 58 T CA 0.954 63.018 62.100 -0.060 0.000 1.137 58 T CB 0.000 68.821 68.868 -0.078 0.000 0.879 58 T HN 0.124 nan 8.240 nan 0.000 0.467 59 K N 1.230 121.508 120.400 -0.203 0.000 2.074 59 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 59 K C 2.528 179.204 176.600 0.127 0.000 1.048 59 K CA 1.410 57.517 56.287 -0.299 0.000 0.926 59 K CB -0.232 31.937 32.500 -0.552 0.000 0.713 59 K HN 0.272 nan 8.250 nan 0.000 0.444 60 A N 1.242 124.109 122.820 0.077 0.000 1.872 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 60 A C 2.077 179.734 177.584 0.122 0.000 1.187 60 A CA 1.128 53.242 52.037 0.127 0.000 0.614 60 A CB -0.406 18.638 19.000 0.074 0.000 0.826 60 A HN 0.254 nan 8.150 nan 0.000 0.442 61 Q N -0.151 119.698 119.800 0.082 0.000 2.062 61 Q HA -0.281 4.059 4.340 -0.000 0.000 0.209 61 Q C 1.698 177.760 176.000 0.104 0.000 0.996 61 Q CA 2.044 57.890 55.803 0.072 0.000 0.859 61 Q CB -0.466 28.299 28.738 0.044 0.000 0.920 61 Q HN 0.662 nan 8.270 nan 0.000 0.415 62 D N 0.458 120.951 120.400 0.156 0.000 2.133 62 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 62 D C 1.809 178.215 176.300 0.177 0.000 0.997 62 D CA 1.055 55.179 54.000 0.206 0.000 0.840 62 D CB -0.272 40.758 40.800 0.383 0.000 0.947 62 D HN 0.227 nan 8.370 nan 0.000 0.452 63 I N 0.041 120.739 120.570 0.214 0.000 2.286 63 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 63 I C 2.156 178.322 176.117 0.082 0.000 1.115 63 I CA 0.447 61.823 61.300 0.128 0.000 1.392 63 I CB -0.080 38.009 38.000 0.148 0.000 1.065 63 I HN 0.043 nan 8.210 nan 0.000 0.418 64 L N 0.979 122.253 121.223 0.084 0.000 2.083 64 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 64 L C 2.277 179.172 176.870 0.042 0.000 1.083 64 L CA 2.141 57.015 54.840 0.057 0.000 0.752 64 L CB -1.291 40.798 42.059 0.051 0.000 0.899 64 L HN 0.185 nan 8.230 nan 0.000 0.433 65 G N -0.940 107.889 108.800 0.048 0.000 2.421 65 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 65 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 65 G C 1.600 176.514 174.900 0.024 0.000 1.171 65 G CA 0.840 45.961 45.100 0.034 0.000 0.775 65 G HN 0.632 nan 8.290 nan 0.000 0.543 66 A N -0.029 122.807 122.820 0.027 0.000 1.933 66 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 66 A C 2.593 180.184 177.584 0.012 0.000 1.175 66 A CA 1.824 53.868 52.037 0.011 0.000 0.628 66 A CB -0.530 18.468 19.000 -0.005 0.000 0.814 66 A HN 0.266 nan 8.150 nan 0.000 0.444 67 V N 0.630 120.558 119.914 0.022 0.000 2.358 67 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 67 V C 2.954 179.038 176.094 -0.016 0.000 1.047 67 V CA 2.358 64.668 62.300 0.017 0.000 1.035 67 V CB -1.411 30.434 31.823 0.037 0.000 0.658 67 V HN 0.818 nan 8.190 nan 0.000 0.452 68 T N -0.441 114.109 114.554 -0.007 0.000 2.788 68 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 68 T C 1.886 176.571 174.700 -0.026 0.000 1.044 68 T CA 1.835 63.924 62.100 -0.018 0.000 1.139 68 T CB -0.472 68.392 68.868 -0.006 0.000 0.867 68 T HN 0.372 nan 8.240 nan 0.000 0.454 69 L N 0.566 121.778 121.223 -0.017 0.000 2.109 69 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 69 L C 2.310 179.161 176.870 -0.032 0.000 1.086 69 L CA 1.144 55.973 54.840 -0.019 0.000 0.760 69 L CB -0.661 41.393 42.059 -0.009 0.000 0.910 69 L HN 0.277 nan 8.230 nan 0.000 0.437 70 L N -0.178 121.023 121.223 -0.037 0.000 1.970 70 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 70 L C 2.369 179.179 176.870 -0.101 0.000 1.071 70 L CA 2.312 57.114 54.840 -0.064 0.000 0.751 70 L CB -0.917 41.106 42.059 -0.061 0.000 0.889 70 L HN 0.367 nan 8.230 nan 0.000 0.432 71 L N -0.137 121.019 121.223 -0.111 0.000 2.197 71 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 71 L C 2.509 179.319 176.870 -0.099 0.000 1.095 71 L CA 2.330 57.091 54.840 -0.132 0.000 0.764 71 L CB -0.618 41.374 42.059 -0.111 0.000 0.897 71 L HN 0.718 nan 8.230 nan 0.000 0.436 72 E N -1.497 118.661 120.200 -0.071 0.000 2.216 72 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 72 E C 2.092 178.662 176.600 -0.050 0.000 0.973 72 E CA 0.662 57.029 56.400 -0.054 0.000 0.851 72 E CB -0.287 29.390 29.700 -0.038 0.000 0.804 72 E HN 0.486 nan 8.360 nan 0.000 0.477 73 G N 1.705 110.475 108.800 -0.051 0.000 2.491 73 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 73 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 73 G C 1.642 176.504 174.900 -0.063 0.000 1.180 73 G CA 1.649 46.723 45.100 -0.044 0.000 0.774 73 G HN 0.205 nan 8.290 nan 0.000 0.562 74 V N 1.698 121.550 119.914 -0.103 0.000 2.220 74 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 74 V C 2.975 179.014 176.094 -0.092 0.000 1.056 74 V CA 2.340 64.563 62.300 -0.129 0.000 1.016 74 V CB -0.648 31.061 31.823 -0.191 0.000 0.639 74 V HN 0.312 nan 8.190 nan 0.000 0.446 75 M N 0.100 119.651 119.600 -0.083 0.000 2.149 75 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 75 M C 2.437 178.713 176.300 -0.041 0.000 1.064 75 M CA 2.238 57.502 55.300 -0.060 0.000 1.102 75 M CB -1.449 31.117 32.600 -0.057 0.000 1.369 75 M HN 0.473 nan 8.290 nan 0.000 0.408 76 A N 0.386 123.184 122.820 -0.036 0.000 2.024 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 76 A C 2.445 180.020 177.584 -0.015 0.000 1.164 76 A CA 2.011 54.035 52.037 -0.022 0.000 0.643 76 A CB -0.677 18.313 19.000 -0.018 0.000 0.806 76 A HN 0.507 nan 8.150 nan 0.000 0.451 77 A N -0.430 122.377 122.820 -0.021 0.000 1.843 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.213 77 A C 2.140 179.719 177.584 -0.009 0.000 1.202 77 A CA 1.174 53.206 52.037 -0.009 0.000 0.607 77 A CB -0.492 18.501 19.000 -0.012 0.000 0.847 77 A HN 0.464 nan 8.150 nan 0.000 0.445 78 R N -0.639 119.849 120.500 -0.021 0.000 2.174 78 R HA -0.194 4.146 4.340 -0.000 0.000 0.253 78 R C 2.157 178.449 176.300 -0.013 0.000 1.165 78 R CA 1.311 57.400 56.100 -0.018 0.000 0.984 78 R CB -0.621 29.661 30.300 -0.029 0.000 0.873 78 R HN 0.574 nan 8.270 nan 0.000 0.456 79 G N 0.206 108.998 108.800 -0.013 0.000 2.408 79 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 79 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 79 G C 1.049 175.947 174.900 -0.004 0.000 1.150 79 G CA 0.241 45.335 45.100 -0.010 0.000 0.776 79 G HN 0.385 nan 8.290 nan 0.000 0.542 80 Q N -0.407 119.394 119.800 0.001 0.000 2.515 80 Q HA 0.245 4.585 4.340 -0.000 0.000 0.212 80 Q C 0.108 176.113 176.000 0.007 0.000 0.970 80 Q CA 0.184 55.992 55.803 0.008 0.000 0.941 80 Q CB 0.053 28.800 28.738 0.016 0.000 0.998 80 Q HN 0.388 nan 8.270 nan 0.000 0.518 81 L N -1.036 120.187 121.223 -0.000 0.000 2.388 81 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 81 L C 0.490 177.353 176.870 -0.011 0.000 0.998 81 L CA -1.250 53.586 54.840 -0.007 0.000 0.817 81 L CB 1.478 43.532 42.059 -0.008 0.000 1.338 81 L HN -0.071 nan 8.230 nan 0.000 0.414 82 G N 0.470 109.261 108.800 -0.016 0.000 2.588 82 G HA2 0.359 4.319 3.960 -0.000 0.000 0.278 82 G HA3 0.359 4.319 3.960 -0.000 0.000 0.278 82 G C -2.176 172.715 174.900 -0.015 0.000 1.307 82 G CA -0.908 44.183 45.100 -0.015 0.000 1.016 82 G HN 0.505 nan 8.290 nan 0.000 0.503 83 P HA 0.111 nan 4.420 nan 0.000 0.261 83 P C 1.084 178.377 177.300 -0.012 0.000 1.650 83 P CA -0.106 62.988 63.100 -0.011 0.000 0.846 83 P CB -0.701 30.994 31.700 -0.009 0.000 1.758 84 T N -2.773 111.772 114.554 -0.016 0.000 3.681 84 T HA -0.105 4.245 4.350 -0.000 0.000 0.423 84 T C 1.523 176.217 174.700 -0.009 0.000 1.156 84 T CA 0.525 62.614 62.100 -0.020 0.000 1.072 84 T CB -0.677 68.170 68.868 -0.035 0.000 1.505 84 T HN 0.229 nan 8.240 nan 0.000 0.516 85 c N -0.979 117.615 118.600 -0.009 0.000 2.513 85 c HA 0.371 4.941 4.570 -0.000 0.000 0.292 85 c C 2.689 176.789 174.090 0.018 0.000 1.359 85 c CA 0.076 56.406 56.329 0.002 0.000 1.778 85 c CB -1.735 40.772 42.510 -0.005 0.000 2.180 85 c HN 0.787 nan 8.230 nan 0.000 0.509 86 L N 0.784 122.017 121.223 0.017 0.000 2.012 86 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 86 L C 2.839 179.741 176.870 0.054 0.000 1.073 86 L CA 2.139 57.007 54.840 0.046 0.000 0.748 86 L CB -0.461 41.619 42.059 0.035 0.000 0.891 86 L HN 0.482 nan 8.230 nan 0.000 0.431 87 S N -1.198 114.517 115.700 0.025 0.000 2.428 87 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 87 S C 2.227 176.837 174.600 0.015 0.000 1.014 87 S CA 1.190 59.398 58.200 0.015 0.000 0.957 87 S CB -0.227 62.973 63.200 -0.000 0.000 0.784 87 S HN 0.729 nan 8.310 nan 0.000 0.499 88 S N 1.152 116.863 115.700 0.019 0.000 2.359 88 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 88 S C 1.782 176.404 174.600 0.038 0.000 1.039 88 S CA 1.471 59.684 58.200 0.021 0.000 1.042 88 S CB -0.683 62.528 63.200 0.019 0.000 0.915 88 S HN 0.417 nan 8.310 nan 0.000 0.439 89 L N 0.901 122.166 121.223 0.070 0.000 2.179 89 L HA 0.350 4.690 4.340 -0.000 0.000 0.208 89 L C 2.394 179.344 176.870 0.134 0.000 1.096 89 L CA 0.999 55.916 54.840 0.128 0.000 0.779 89 L CB -0.541 41.626 42.059 0.179 0.000 0.922 89 L HN 0.372 nan 8.230 nan 0.000 0.443 90 L N -1.106 120.165 121.223 0.080 0.000 2.191 90 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 90 L C 2.144 178.969 176.870 -0.075 0.000 1.103 90 L CA 1.264 56.086 54.840 -0.030 0.000 0.769 90 L CB -0.980 41.065 42.059 -0.025 0.000 0.908 90 L HN 0.436 nan 8.230 nan 0.000 0.438 91 G N -1.386 107.394 108.800 -0.034 0.000 2.712 91 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 91 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 91 G C 1.421 176.296 174.900 -0.040 0.000 1.142 91 G CA -0.029 45.045 45.100 -0.043 0.000 0.789 91 G HN 0.314 nan 8.290 nan 0.000 0.535 92 Q N -0.532 119.256 119.800 -0.019 0.000 2.302 92 Q HA 0.313 4.653 4.340 -0.000 0.000 0.202 92 Q C 2.303 178.279 176.000 -0.039 0.000 0.936 92 Q CA -0.040 55.759 55.803 -0.006 0.000 0.886 92 Q CB -0.056 28.706 28.738 0.041 0.000 0.986 92 Q HN 0.328 nan 8.270 nan 0.000 0.487 93 L N 0.336 121.500 121.223 -0.099 0.000 1.948 93 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 93 L C 2.256 178.951 176.870 -0.291 0.000 1.074 93 L CA 2.182 56.882 54.840 -0.234 0.000 0.753 93 L CB -0.944 40.830 42.059 -0.474 0.000 0.888 93 L HN 0.422 nan 8.230 nan 0.000 0.432 94 S N -0.144 115.394 115.700 -0.271 0.000 2.393 94 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 94 S C 2.022 176.519 174.600 -0.172 0.000 1.064 94 S CA 1.769 59.831 58.200 -0.229 0.000 1.088 94 S CB -1.653 61.451 63.200 -0.160 0.000 0.939 94 S HN 0.600 nan 8.310 nan 0.000 0.448 95 G N 0.690 109.422 108.800 -0.113 0.000 2.476 95 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 95 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 95 G C 1.518 176.379 174.900 -0.065 0.000 1.164 95 G CA 1.069 46.127 45.100 -0.069 0.000 0.768 95 G HN 0.654 nan 8.290 nan 0.000 0.560 96 Q N -0.557 119.197 119.800 -0.076 0.000 2.119 96 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 96 Q C 2.849 178.800 176.000 -0.081 0.000 0.972 96 Q CA 1.086 56.878 55.803 -0.018 0.000 0.847 96 Q CB -0.045 28.738 28.738 0.076 0.000 0.903 96 Q HN 0.381 nan 8.270 nan 0.000 0.433 97 V N 0.499 120.216 119.914 -0.329 0.000 2.343 97 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 97 V C 2.008 178.014 176.094 -0.146 0.000 1.051 97 V CA 1.861 63.923 62.300 -0.396 0.000 1.036 97 V CB -0.485 31.001 31.823 -0.561 0.000 0.654 97 V HN 0.300 nan 8.190 nan 0.000 0.451 98 R N -0.503 119.929 120.500 -0.113 0.000 2.241 98 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 98 R C 2.051 178.339 176.300 -0.020 0.000 1.101 98 R CA 0.792 56.857 56.100 -0.059 0.000 0.995 98 R CB -0.209 30.059 30.300 -0.053 0.000 0.870 98 R HN 0.327 nan 8.270 nan 0.000 0.463 99 L N 0.220 121.442 121.223 -0.002 0.000 2.179 99 L HA -0.057 4.282 4.340 -0.000 0.000 0.208 99 L C 2.045 178.942 176.870 0.046 0.000 1.096 99 L CA 1.311 56.168 54.840 0.028 0.000 0.779 99 L CB -0.756 41.331 42.059 0.045 0.000 0.922 99 L HN 0.289 nan 8.230 nan 0.000 0.443 100 L N -0.855 120.408 121.223 0.067 0.000 2.068 100 L HA -0.195 4.145 4.340 -0.000 0.000 0.204 100 L C 2.545 179.448 176.870 0.054 0.000 1.076 100 L CA 1.020 55.913 54.840 0.089 0.000 0.753 100 L CB -0.054 42.104 42.059 0.164 0.000 0.910 100 L HN 0.202 nan 8.230 nan 0.000 0.439 101 L N 0.213 121.452 121.223 0.027 0.000 1.989 101 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 101 L C 2.376 179.255 176.870 0.016 0.000 1.071 101 L CA 2.197 57.045 54.840 0.014 0.000 0.749 101 L CB -1.003 41.049 42.059 -0.011 0.000 0.890 101 L HN 0.262 nan 8.230 nan 0.000 0.431 102 G N -1.040 107.768 108.800 0.012 0.000 2.556 102 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 102 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 102 G C 1.557 176.469 174.900 0.021 0.000 1.156 102 G CA 1.192 46.300 45.100 0.014 0.000 0.766 102 G HN 0.681 nan 8.290 nan 0.000 0.583 103 A N 0.493 123.331 122.820 0.029 0.000 1.841 103 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 103 A C 2.476 180.081 177.584 0.034 0.000 1.195 103 A CA 1.354 53.410 52.037 0.032 0.000 0.611 103 A CB -0.562 18.462 19.000 0.040 0.000 0.835 103 A HN 0.342 nan 8.150 nan 0.000 0.443 104 L N -0.732 120.515 121.223 0.041 0.000 1.976 104 L HA -0.367 3.973 4.340 -0.000 0.000 0.223 104 L C 2.987 179.877 176.870 0.033 0.000 1.081 104 L CA 2.281 57.147 54.840 0.043 0.000 0.784 104 L CB -0.888 41.201 42.059 0.050 0.000 0.896 104 L HN 0.516 nan 8.230 nan 0.000 0.438 105 Q N -1.014 118.802 119.800 0.026 0.000 2.152 105 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 105 Q C 2.420 178.431 176.000 0.017 0.000 0.985 105 Q CA 1.987 57.801 55.803 0.019 0.000 0.863 105 Q CB -0.195 28.552 28.738 0.014 0.000 0.904 105 Q HN 0.464 nan 8.270 nan 0.000 0.422 106 S N 0.240 115.951 115.700 0.018 0.000 2.387 106 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 106 S C 1.827 176.437 174.600 0.016 0.000 1.026 106 S CA 0.617 58.826 58.200 0.015 0.000 0.972 106 S CB -0.093 63.116 63.200 0.015 0.000 0.814 106 S HN 0.356 nan 8.310 nan 0.000 0.477 107 L N 1.361 122.597 121.223 0.020 0.000 2.046 107 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 107 L C 1.951 178.832 176.870 0.018 0.000 1.077 107 L CA 1.770 56.622 54.840 0.020 0.000 0.747 107 L CB -0.485 41.590 42.059 0.027 0.000 0.896 107 L HN 0.401 nan 8.230 nan 0.000 0.432 108 L N -0.853 120.381 121.223 0.020 0.000 2.446 108 L HA 0.241 4.581 4.340 -0.000 0.000 0.219 108 L C 1.724 178.601 176.870 0.013 0.000 1.116 108 L CA 0.596 55.446 54.840 0.017 0.000 0.844 108 L CB -0.611 41.461 42.059 0.022 0.000 0.970 108 L HN 0.517 nan 8.230 nan 0.000 0.457 109 G N 0.209 109.016 108.800 0.012 0.000 2.162 109 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 109 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 109 G C 0.330 175.235 174.900 0.008 0.000 0.976 109 G CA 0.564 45.669 45.100 0.009 0.000 0.655 109 G HN 0.379 nan 8.290 nan 0.000 0.533 110 T N -1.268 113.292 114.554 0.010 0.000 2.739 110 T HA 0.569 4.919 4.350 -0.000 0.000 0.303 110 T C -0.721 173.985 174.700 0.010 0.000 1.389 110 T CA -0.054 62.051 62.100 0.009 0.000 1.001 110 T CB 1.385 70.258 68.868 0.008 0.000 1.436 110 T HN 0.319 nan 8.240 nan 0.000 0.500 111 Q N 0.866 120.670 119.800 0.008 0.000 2.193 111 Q HA 0.728 5.068 4.340 -0.000 0.000 0.246 111 Q C -1.274 174.732 176.000 0.010 0.000 0.959 111 Q CA -1.004 54.804 55.803 0.008 0.000 0.904 111 Q CB 1.650 30.391 28.738 0.004 0.000 1.238 111 Q HN 0.323 nan 8.270 nan 0.000 0.469 112 L N 0.707 121.936 121.223 0.011 0.000 2.376 112 L HA 0.558 4.898 4.340 -0.000 0.000 0.258 112 L C -2.409 174.466 176.870 0.010 0.000 1.013 112 L CA -2.120 52.728 54.840 0.013 0.000 0.822 112 L CB 1.566 43.637 42.059 0.020 0.000 1.388 112 L HN 0.468 nan 8.230 nan 0.000 0.413 113 P HA 0.307 nan 4.420 nan 0.000 0.274 113 P C -2.632 174.672 177.300 0.007 0.000 1.237 113 P CA -0.991 62.113 63.100 0.006 0.000 0.793 113 P CB -0.142 31.562 31.700 0.007 0.000 0.977 114 P HA 0.137 nan 4.420 nan 0.000 0.276 114 P C -0.882 176.422 177.300 0.006 0.000 1.235 114 P CA 0.176 63.277 63.100 0.002 0.000 0.772 114 P CB 0.815 32.513 31.700 -0.005 0.000 0.871 115 Q N 2.211 122.017 119.800 0.010 0.000 2.685 115 Q HA 0.624 4.964 4.340 -0.000 0.000 0.301 115 Q C -1.012 174.998 176.000 0.017 0.000 0.924 115 Q CA -0.031 55.782 55.803 0.016 0.000 0.755 115 Q CB 1.227 29.978 28.738 0.023 0.000 1.470 115 Q HN 0.794 nan 8.270 nan 0.000 0.434 116 G N 0.858 109.670 108.800 0.020 0.000 2.662 116 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 116 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 116 G C -1.290 173.614 174.900 0.007 0.000 1.271 116 G CA -0.395 44.716 45.100 0.019 0.000 0.816 116 G HN 0.704 nan 8.290 nan 0.000 0.608 117 R N -0.247 120.255 120.500 0.003 0.000 2.784 117 R HA 0.598 4.938 4.340 -0.000 0.000 0.266 117 R C 0.780 177.072 176.300 -0.013 0.000 1.044 117 R CA 0.565 56.662 56.100 -0.005 0.000 1.151 117 R CB 0.341 30.637 30.300 -0.007 0.000 1.037 117 R HN 1.026 nan 8.270 nan 0.000 0.478 118 T N -2.377 112.167 114.554 -0.016 0.000 2.868 118 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 118 T C -0.520 174.162 174.700 -0.030 0.000 1.224 118 T CA -1.108 60.981 62.100 -0.017 0.000 1.012 118 T CB 1.972 70.833 68.868 -0.012 0.000 1.221 118 T HN 0.699 nan 8.240 nan 0.000 0.499 119 T N -1.381 113.155 114.554 -0.030 0.000 2.887 119 T HA 0.893 5.242 4.350 -0.000 0.000 0.292 119 T C -0.333 174.292 174.700 -0.124 0.000 1.087 119 T CA -0.847 61.195 62.100 -0.096 0.000 1.009 119 T CB 1.594 70.383 68.868 -0.133 0.000 1.203 119 T HN 1.251 nan 8.240 nan 0.000 0.518 120 A N 0.341 123.012 122.820 -0.248 0.000 2.322 120 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 120 A C -1.121 176.172 177.584 -0.485 0.000 1.134 120 A CA -0.798 51.113 52.037 -0.210 0.000 0.831 120 A CB 0.707 19.642 19.000 -0.108 0.000 1.288 120 A HN 1.039 nan 8.150 nan 0.000 0.472 121 H N -0.405 118.660 119.070 -0.007 0.000 3.042 121 H HA 0.319 4.875 4.556 -0.000 0.000 0.345 121 H C 0.023 175.355 175.328 0.007 0.000 1.052 121 H CA -0.553 55.495 56.048 0.001 0.000 1.311 121 H CB 2.158 31.920 29.762 0.001 0.000 1.810 121 H HN 0.685 nan 8.280 nan 0.000 0.505 122 K N 0.575 121.052 120.400 0.129 0.000 2.168 122 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 122 K C 0.212 176.872 176.600 0.101 0.000 1.049 122 K CA 0.349 56.690 56.287 0.090 0.000 0.974 122 K CB 0.361 32.894 32.500 0.054 0.000 0.792 122 K HN 0.453 nan 8.250 nan 0.000 0.463 123 D N 2.397 122.865 120.400 0.114 0.000 2.412 123 D HA -0.027 4.613 4.640 -0.000 0.000 0.257 123 D C -1.669 174.680 176.300 0.081 0.000 1.217 123 D CA -1.683 52.373 54.000 0.095 0.000 0.897 123 D CB 1.072 41.927 40.800 0.092 0.000 1.132 123 D HN -0.014 nan 8.370 nan 0.000 0.493 124 P HA -0.052 nan 4.420 nan 0.000 0.237 124 P C 0.626 178.004 177.300 0.130 0.000 1.178 124 P CA 0.432 63.589 63.100 0.095 0.000 0.766 124 P CB 0.262 32.032 31.700 0.117 0.000 0.876 125 N N 1.037 119.793 118.700 0.094 0.000 2.104 125 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 125 N C 1.911 177.419 175.510 -0.003 0.000 1.024 125 N CA 1.675 54.767 53.050 0.069 0.000 0.853 125 N CB -0.625 37.906 38.487 0.074 0.000 1.008 125 N HN 0.050 nan 8.380 nan 0.000 0.424 126 A N 0.815 123.563 122.820 -0.120 0.000 2.125 126 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 126 A C 1.999 179.409 177.584 -0.291 0.000 1.156 126 A CA 0.856 52.679 52.037 -0.358 0.000 0.671 126 A CB -0.828 17.561 19.000 -1.018 0.000 0.794 126 A HN 0.571 nan 8.150 nan 0.000 0.459 127 I N -4.401 116.073 120.570 -0.161 0.000 2.703 127 I HA 0.017 4.187 4.170 -0.000 0.000 0.259 127 I C 1.911 177.927 176.117 -0.168 0.000 1.151 127 I CA 1.034 62.237 61.300 -0.160 0.000 1.470 127 I CB -0.363 37.528 38.000 -0.181 0.000 1.112 127 I HN 0.146 nan 8.210 nan 0.000 0.437 128 F N 1.199 121.037 119.950 -0.186 0.000 2.146 128 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 128 F C 2.294 178.011 175.800 -0.138 0.000 1.096 128 F CA 1.372 59.232 58.000 -0.233 0.000 1.275 128 F CB -0.328 38.254 39.000 -0.696 0.000 1.008 128 F HN 0.080 nan 8.300 nan 0.000 0.480 129 L N -1.035 120.205 121.223 0.028 0.000 2.109 129 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 129 L C 2.602 179.489 176.870 0.028 0.000 1.086 129 L CA 1.405 56.271 54.840 0.043 0.000 0.760 129 L CB -1.748 40.314 42.059 0.005 0.000 0.910 129 L HN 0.099 nan 8.230 nan 0.000 0.437 130 S N -0.766 114.921 115.700 -0.022 0.000 2.359 130 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 130 S C 1.995 176.663 174.600 0.113 0.000 1.035 130 S CA 1.146 59.348 58.200 0.003 0.000 1.018 130 S CB -0.311 62.867 63.200 -0.037 0.000 0.876 130 S HN 0.356 nan 8.310 nan 0.000 0.448 131 F N 2.294 122.199 119.950 -0.075 0.000 2.069 131 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 131 F C 2.404 178.196 175.800 -0.013 0.000 1.113 131 F CA 1.911 59.873 58.000 -0.062 0.000 1.214 131 F CB -1.191 37.746 39.000 -0.105 0.000 0.978 131 F HN 0.305 nan 8.300 nan 0.000 0.474 132 Q N -1.211 118.568 119.800 -0.035 0.000 2.077 132 Q HA -0.332 4.008 4.340 -0.000 0.000 0.206 132 Q C 2.198 178.140 176.000 -0.096 0.000 0.989 132 Q CA 2.213 57.954 55.803 -0.102 0.000 0.853 132 Q CB -0.628 28.160 28.738 0.083 0.000 0.907 132 Q HN 0.687 nan 8.270 nan 0.000 0.418 133 H N -0.078 118.915 119.070 -0.129 0.000 2.491 133 H HA -0.013 4.543 4.556 0.000 0.000 0.290 133 H C 1.788 176.976 175.328 -0.234 0.000 1.050 133 H CA 0.842 56.778 56.048 -0.187 0.000 1.309 133 H CB 0.032 29.649 29.762 -0.241 0.000 1.392 133 H HN 0.148 nan 8.280 nan 0.000 0.554 134 L N -0.155 120.950 121.223 -0.196 0.000 2.072 134 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 134 L C 2.020 178.725 176.870 -0.275 0.000 1.079 134 L CA 0.901 55.592 54.840 -0.248 0.000 0.752 134 L CB -0.137 41.884 42.059 -0.064 0.000 0.906 134 L HN 0.379 nan 8.230 nan 0.000 0.436 135 L N -0.838 120.208 121.223 -0.296 0.000 2.275 135 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 135 L C 2.532 179.295 176.870 -0.179 0.000 1.119 135 L CA 0.653 55.342 54.840 -0.252 0.000 0.790 135 L CB -0.381 41.461 42.059 -0.362 0.000 0.919 135 L HN 0.200 nan 8.230 nan 0.000 0.443 136 R N -0.052 120.321 120.500 -0.210 0.000 2.127 136 R HA 0.020 4.360 4.340 -0.000 0.000 0.217 136 R C 1.639 177.852 176.300 -0.145 0.000 1.074 136 R CA 1.042 57.061 56.100 -0.136 0.000 0.991 136 R CB 0.011 30.247 30.300 -0.106 0.000 0.895 136 R HN 0.296 nan 8.270 nan 0.000 0.450 137 G N -0.404 108.186 108.800 -0.350 0.000 2.968 137 G HA2 0.040 4.000 3.960 -0.000 0.000 0.206 137 G HA3 0.040 4.000 3.960 -0.000 0.000 0.206 137 G C 0.326 174.963 174.900 -0.439 0.000 2.051 137 G CA -0.192 44.608 45.100 -0.500 0.000 0.773 137 G HN 0.097 nan 8.290 nan 0.000 0.741 138 K N -0.105 119.889 120.400 -0.677 0.000 2.127 138 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 138 K C 2.500 178.994 176.600 -0.177 0.000 1.047 138 K CA 1.375 57.150 56.287 -0.854 0.000 0.927 138 K CB -0.403 31.367 32.500 -1.218 0.000 0.716 138 K HN 0.140 nan 8.250 nan 0.000 0.450 139 V N 1.079 120.924 119.914 -0.114 0.000 2.270 139 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 139 V C 2.448 178.603 176.094 0.102 0.000 1.043 139 V CA 1.743 64.056 62.300 0.023 0.000 1.014 139 V CB -0.496 31.307 31.823 -0.033 0.000 0.645 139 V HN 0.330 nan 8.190 nan 0.000 0.447 140 R N -0.523 120.037 120.500 0.101 0.000 2.091 140 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 140 R C 2.260 178.700 176.300 0.233 0.000 1.136 140 R CA 2.054 58.244 56.100 0.149 0.000 0.959 140 R CB -0.402 29.995 30.300 0.162 0.000 0.856 140 R HN 0.487 nan 8.270 nan 0.000 0.437 141 F N 0.054 120.044 119.950 0.066 0.000 2.293 141 F HA -0.131 4.396 4.527 0.000 0.000 0.300 141 F C 2.131 178.043 175.800 0.187 0.000 1.086 141 F CA 0.451 58.542 58.000 0.151 0.000 1.375 141 F CB 0.071 39.228 39.000 0.261 0.000 1.045 141 F HN 0.126 nan 8.300 nan 0.000 0.516 142 L N -0.841 120.614 121.223 0.387 0.000 2.209 142 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 142 L C 2.077 179.027 176.870 0.134 0.000 1.094 142 L CA 1.132 56.126 54.840 0.257 0.000 0.790 142 L CB -0.209 42.026 42.059 0.294 0.000 0.932 142 L HN 0.075 nan 8.230 nan 0.000 0.447 143 M N -1.294 118.375 119.600 0.115 0.000 2.288 143 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 143 M C 1.945 178.265 176.300 0.033 0.000 1.072 143 M CA 1.104 56.442 55.300 0.063 0.000 1.132 143 M CB 0.037 32.669 32.600 0.054 0.000 1.386 143 M HN 0.266 nan 8.290 nan 0.000 0.432 144 L N -0.589 120.645 121.223 0.019 0.000 2.027 144 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 144 L C 2.333 179.188 176.870 -0.026 0.000 1.074 144 L CA 1.418 56.243 54.840 -0.024 0.000 0.745 144 L CB -0.819 41.191 42.059 -0.083 0.000 0.898 144 L HN 0.157 nan 8.230 nan 0.000 0.433 145 V N -0.504 119.400 119.914 -0.017 0.000 2.214 145 V HA -0.200 3.919 4.120 -0.000 0.000 0.244 145 V C 1.825 177.915 176.094 -0.007 0.000 1.045 145 V CA 2.096 64.387 62.300 -0.015 0.000 0.993 145 V CB -0.722 31.100 31.823 -0.002 0.000 0.633 145 V HN 0.635 nan 8.190 nan 0.000 0.449 146 G N -3.074 105.729 108.800 0.005 0.000 3.226 146 G HA2 0.510 4.470 3.960 -0.000 0.000 0.175 146 G HA3 0.510 4.470 3.960 -0.000 0.000 0.175 146 G C 0.339 175.248 174.900 0.014 0.000 1.509 146 G CA 0.505 45.608 45.100 0.005 0.000 1.046 146 G HN 1.497 nan 8.290 nan 0.000 0.768 147 G N -0.228 108.581 108.800 0.015 0.000 3.445 147 G HA2 0.168 4.128 3.960 -0.000 0.000 0.680 147 G HA3 0.168 4.128 3.960 -0.000 0.000 0.680 147 G C -0.099 174.809 174.900 0.014 0.000 0.972 147 G CA 0.099 45.211 45.100 0.020 0.000 0.798 147 G HN 1.303 nan 8.290 nan 0.000 0.461 148 S N 2.887 118.594 115.700 0.012 0.000 2.519 148 S HA 0.497 4.967 4.470 -0.000 0.000 0.320 148 S C 1.416 176.024 174.600 0.012 0.000 1.179 148 S CA 1.063 59.269 58.200 0.009 0.000 1.173 148 S CB 0.019 63.223 63.200 0.007 0.000 1.224 148 S HN 2.569 nan 8.310 nan 0.000 0.542 149 T N 2.171 116.733 114.554 0.012 0.000 0.544 149 T HA -0.261 4.089 4.350 -0.000 0.000 0.774 149 T C 0.002 174.713 174.700 0.019 0.000 0.992 149 T CA 0.846 62.955 62.100 0.014 0.000 4.075 149 T CB -0.863 68.012 68.868 0.012 0.000 2.302 149 T HN 0.467 nan 8.240 nan 0.000 0.398 150 L N -0.568 120.667 121.223 0.020 0.000 2.775 150 L HA 0.639 4.979 4.340 -0.000 0.000 0.234 150 L C 1.584 178.467 176.870 0.022 0.000 1.169 150 L CA -0.202 54.653 54.840 0.024 0.000 1.281 150 L CB 0.359 42.434 42.059 0.028 0.000 1.616 150 L HN 2.099 nan 8.230 nan 0.000 0.441 151 c N 0.000 118.615 118.600 0.025 0.000 2.653 151 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 151 c CA 0.000 56.343 56.329 0.023 0.000 1.963 151 c CB 0.000 42.522 42.510 0.020 0.000 2.134 151 c HN 0.000 nan 8.230 nan 0.000 0.568