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 2vc3_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISDAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPPS SQF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 5 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 5 Q CB 0.000 28.642 28.738 -0.160 0.000 1.108 6 Y N 3.418 123.753 120.300 0.060 0.000 2.550 6 Y HA 0.153 4.702 4.550 -0.000 0.000 0.343 6 Y C -1.860 174.085 175.900 0.075 0.000 1.245 6 Y CA -1.192 56.951 58.100 0.073 0.000 1.462 6 Y CB -0.403 38.113 38.460 0.094 0.000 1.340 6 Y HN -0.026 nan 8.280 nan 0.000 0.604 7 P HA 0.139 nan 4.420 nan 0.000 0.268 7 P C -0.820 176.587 177.300 0.179 0.000 1.205 7 P CA 0.305 63.509 63.100 0.173 0.000 0.771 7 P CB 0.427 32.212 31.700 0.142 0.000 0.858 8 I N 3.502 124.166 120.570 0.156 0.000 2.433 8 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 8 I C -0.182 176.032 176.117 0.163 0.000 1.001 8 I CA -0.731 60.670 61.300 0.168 0.000 1.119 8 I CB 1.382 39.476 38.000 0.157 0.000 1.289 8 I HN 0.115 nan 8.210 nan 0.000 0.438 9 I N 5.567 126.257 120.570 0.199 0.000 2.406 9 I HA 0.326 4.495 4.170 -0.000 0.000 0.290 9 I C -0.449 175.832 176.117 0.274 0.000 0.999 9 I CA -0.264 61.181 61.300 0.242 0.000 1.124 9 I CB 1.459 39.630 38.000 0.285 0.000 1.289 9 I HN 0.456 nan 8.210 nan 0.000 0.441 10 N N 5.392 124.225 118.700 0.221 0.000 2.443 10 N HA 0.677 5.417 4.740 -0.000 0.000 0.295 10 N C -1.329 174.240 175.510 0.100 0.000 1.076 10 N CA -0.378 52.757 53.050 0.142 0.000 0.919 10 N CB 1.464 40.004 38.487 0.088 0.000 1.176 10 N HN 0.457 nan 8.380 nan 0.000 0.487 11 F N 0.555 120.338 119.950 -0.278 0.000 2.591 11 F HA 0.571 5.097 4.527 -0.000 0.000 0.309 11 F C -0.762 174.876 175.800 -0.269 0.000 1.098 11 F CA -0.502 57.211 58.000 -0.479 0.000 0.937 11 F CB 1.972 40.159 39.000 -1.356 0.000 1.250 11 F HN 0.274 nan 8.300 nan 0.000 0.447 12 T N 1.912 115.807 114.554 -1.099 0.000 2.876 12 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 12 T C 0.761 174.779 174.700 -1.136 0.000 1.014 12 T CA 0.203 61.802 62.100 -0.834 0.000 0.986 12 T CB 1.385 70.007 68.868 -0.411 0.000 1.021 12 T HN 0.822 nan 8.240 nan 0.000 0.458 13 T N 1.443 115.657 114.554 -0.566 0.000 3.055 13 T HA 0.262 4.612 4.350 -0.000 0.000 0.265 13 T C 1.050 175.625 174.700 -0.208 0.000 1.111 13 T CA 0.363 62.282 62.100 -0.302 0.000 1.118 13 T CB -0.234 68.586 68.868 -0.080 0.000 0.909 13 T HN 0.765 nan 8.240 nan 0.000 0.501 14 A N 1.237 123.942 122.820 -0.191 0.000 2.476 14 A HA 0.531 4.851 4.320 -0.000 0.000 0.275 14 A C 1.626 179.136 177.584 -0.124 0.000 1.133 14 A CA 0.066 52.046 52.037 -0.095 0.000 0.797 14 A CB -1.322 17.662 19.000 -0.026 0.000 1.081 14 A HN 1.384 nan 8.150 nan 0.000 0.510 15 G N 1.558 110.291 108.800 -0.112 0.000 2.225 15 G HA2 0.106 4.066 3.960 -0.000 0.000 0.267 15 G HA3 0.106 4.066 3.960 -0.000 0.000 0.267 15 G C 0.591 175.445 174.900 -0.078 0.000 1.024 15 G CA 0.518 45.564 45.100 -0.090 0.000 0.784 15 G HN 2.173 nan 8.290 nan 0.000 0.507 16 A N -0.118 122.647 122.820 -0.091 0.000 2.531 16 A HA 0.649 4.969 4.320 -0.000 0.000 0.236 16 A C 1.005 178.606 177.584 0.029 0.000 1.062 16 A CA 1.457 53.481 52.037 -0.020 0.000 0.760 16 A CB 0.266 19.294 19.000 0.047 0.000 0.995 16 A HN 1.934 nan 8.150 nan 0.000 0.501 17 T N -1.359 113.248 114.554 0.088 0.000 2.907 17 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 17 T C 0.936 175.708 174.700 0.119 0.000 1.066 17 T CA -0.111 62.025 62.100 0.060 0.000 1.012 17 T CB 0.874 69.765 68.868 0.039 0.000 1.184 17 T HN 0.436 nan 8.240 nan 0.000 0.522 18 V N 0.935 120.885 119.914 0.059 0.000 2.282 18 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 18 V C 2.951 179.135 176.094 0.149 0.000 1.057 18 V CA 2.486 64.842 62.300 0.093 0.000 1.032 18 V CB -0.982 30.852 31.823 0.018 0.000 0.645 18 V HN 0.979 nan 8.190 nan 0.000 0.447 19 Q N 0.799 120.663 119.800 0.106 0.000 2.079 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 19 Q C 2.410 178.502 176.000 0.153 0.000 0.974 19 Q CA 2.219 58.084 55.803 0.104 0.000 0.840 19 Q CB -0.454 28.325 28.738 0.068 0.000 0.898 19 Q HN 0.794 nan 8.270 nan 0.000 0.430 20 S N -1.018 114.798 115.700 0.193 0.000 2.383 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 20 S C 1.972 176.832 174.600 0.433 0.000 1.026 20 S CA 1.041 59.401 58.200 0.266 0.000 0.981 20 S CB -0.842 62.489 63.200 0.218 0.000 0.818 20 S HN 0.562 nan 8.310 nan 0.000 0.472 21 Y N 2.881 123.365 120.300 0.308 0.000 2.200 21 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 21 Y C 2.544 178.508 175.900 0.106 0.000 1.137 21 Y CA 1.726 59.935 58.100 0.182 0.000 1.163 21 Y CB -1.006 37.514 38.460 0.100 0.000 0.988 21 Y HN 0.284 nan 8.280 nan 0.000 0.518 22 T N 0.934 115.539 114.554 0.084 0.000 2.684 22 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 22 T C 1.616 176.282 174.700 -0.057 0.000 1.036 22 T CA 1.653 63.727 62.100 -0.043 0.000 1.148 22 T CB -0.334 68.558 68.868 0.040 0.000 0.863 22 T HN 0.368 nan 8.240 nan 0.000 0.436 23 N N 0.912 119.641 118.700 0.048 0.000 2.104 23 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 23 N C 1.512 177.067 175.510 0.075 0.000 1.024 23 N CA 0.867 53.957 53.050 0.067 0.000 0.853 23 N CB -0.633 37.926 38.487 0.119 0.000 1.008 23 N HN 0.379 nan 8.380 nan 0.000 0.424 24 F N 1.922 121.826 119.950 -0.077 0.000 2.075 24 F HA -0.077 4.449 4.527 -0.000 0.000 0.297 24 F C 1.980 177.643 175.800 -0.229 0.000 1.113 24 F CA 1.029 58.956 58.000 -0.121 0.000 1.218 24 F CB -0.379 38.503 39.000 -0.195 0.000 0.984 24 F HN -0.137 nan 8.300 nan 0.000 0.472 25 I N 0.925 121.095 120.570 -0.666 0.000 2.286 25 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 25 I C 2.595 178.468 176.117 -0.408 0.000 1.115 25 I CA 1.483 62.335 61.300 -0.747 0.000 1.392 25 I CB -1.457 36.122 38.000 -0.702 0.000 1.065 25 I HN 0.251 nan 8.210 nan 0.000 0.418 26 R N 1.284 121.633 120.500 -0.251 0.000 2.091 26 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 26 R C 2.345 178.575 176.300 -0.117 0.000 1.136 26 R CA 1.852 57.868 56.100 -0.139 0.000 0.959 26 R CB -0.161 30.094 30.300 -0.075 0.000 0.856 26 R HN 0.297 nan 8.270 nan 0.000 0.437 27 A N 0.266 123.023 122.820 -0.105 0.000 1.902 27 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 27 A C 2.287 179.817 177.584 -0.089 0.000 1.181 27 A CA 1.571 53.577 52.037 -0.051 0.000 0.623 27 A CB -0.571 18.448 19.000 0.032 0.000 0.818 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 V N 0.221 120.005 119.914 -0.217 0.000 2.255 28 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 28 V C 2.647 178.655 176.094 -0.143 0.000 1.051 28 V CA 2.381 64.549 62.300 -0.219 0.000 1.018 28 V CB -0.880 30.679 31.823 -0.441 0.000 0.641 28 V HN 0.546 nan 8.190 nan 0.000 0.445 29 R N 0.177 120.581 120.500 -0.160 0.000 2.091 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 29 R C 2.467 178.737 176.300 -0.051 0.000 1.136 29 R CA 1.548 57.590 56.100 -0.096 0.000 0.959 29 R CB -0.933 29.310 30.300 -0.094 0.000 0.856 29 R HN 0.605 nan 8.270 nan 0.000 0.437 30 G N 0.829 109.601 108.800 -0.046 0.000 2.432 30 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 30 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 30 G C 1.482 176.381 174.900 -0.002 0.000 1.135 30 G CA 0.347 45.436 45.100 -0.017 0.000 0.767 30 G HN 0.137 nan 8.290 nan 0.000 0.550 31 R N -0.364 120.135 120.500 -0.003 0.000 2.223 31 R HA 0.295 4.635 4.340 -0.000 0.000 0.198 31 R C 2.485 178.794 176.300 0.014 0.000 0.984 31 R CA 0.003 56.114 56.100 0.018 0.000 1.018 31 R CB -0.499 29.824 30.300 0.038 0.000 0.945 31 R HN 0.380 nan 8.270 nan 0.000 0.479 32 L N 0.478 121.701 121.223 -0.001 0.000 2.072 32 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 32 L C 0.992 177.869 176.870 0.012 0.000 1.079 32 L CA 1.242 56.085 54.840 0.006 0.000 0.752 32 L CB -0.288 41.770 42.059 -0.001 0.000 0.906 32 L HN 0.161 nan 8.230 nan 0.000 0.436 33 T N -5.240 109.320 114.554 0.010 0.000 2.887 33 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 33 T C 0.599 175.306 174.700 0.012 0.000 1.021 33 T CA -0.110 62.001 62.100 0.017 0.000 1.000 33 T CB 1.857 70.738 68.868 0.023 0.000 1.034 33 T HN 0.143 nan 8.240 nan 0.000 0.467 34 T N -2.315 112.247 114.554 0.012 0.000 3.022 34 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 34 T C 1.826 176.532 174.700 0.011 0.000 1.060 34 T CA 0.685 62.790 62.100 0.009 0.000 1.013 34 T CB -0.419 68.452 68.868 0.005 0.000 0.982 34 T HN 1.829 nan 8.240 nan 0.000 0.508 35 G N 0.882 109.690 108.800 0.014 0.000 2.199 35 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.254 35 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.254 35 G C 1.258 176.166 174.900 0.014 0.000 0.982 35 G CA 0.340 45.449 45.100 0.014 0.000 0.632 35 G HN 1.065 nan 8.290 nan 0.000 0.529 36 A N -0.334 122.494 122.820 0.014 0.000 1.940 36 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 36 A C 1.218 178.815 177.584 0.021 0.000 1.176 36 A CA 2.218 54.264 52.037 0.015 0.000 0.631 36 A CB -0.051 18.956 19.000 0.012 0.000 0.814 36 A HN 0.686 nan 8.150 nan 0.000 0.446 37 D N -0.710 119.708 120.400 0.031 0.000 2.505 37 D HA 0.492 5.132 4.640 -0.000 0.000 0.250 37 D C -1.587 174.732 176.300 0.032 0.000 1.164 37 D CA -0.240 53.785 54.000 0.041 0.000 0.870 37 D CB 1.453 42.300 40.800 0.079 0.000 1.160 37 D HN -0.059 nan 8.370 nan 0.000 0.549 38 V N 4.895 124.818 119.914 0.016 0.000 2.577 38 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 38 V C -0.337 175.752 176.094 -0.009 0.000 1.042 38 V CA -0.883 61.423 62.300 0.011 0.000 0.872 38 V CB 1.958 33.787 31.823 0.009 0.000 0.998 38 V HN 0.374 nan 8.190 nan 0.000 0.423 39 R N 3.476 123.980 120.500 0.007 0.000 2.439 39 R HA 0.471 4.811 4.340 -0.000 0.000 0.310 39 R C -0.016 176.322 176.300 0.063 0.000 0.955 39 R CA -0.739 55.359 56.100 -0.003 0.000 0.853 39 R CB 0.791 31.124 30.300 0.056 0.000 1.171 39 R HN 0.928 nan 8.270 nan 0.000 0.449 40 H N 2.389 121.474 119.070 0.025 0.000 2.655 40 H HA -0.208 4.348 4.556 -0.000 0.000 0.313 40 H C -0.135 175.215 175.328 0.036 0.000 1.141 40 H CA 1.256 57.324 56.048 0.034 0.000 1.138 40 H CB -0.846 28.945 29.762 0.048 0.000 1.446 40 H HN 0.906 nan 8.280 nan 0.000 0.415 41 E N -2.534 117.702 120.200 0.060 0.000 4.028 41 E HA -0.220 4.130 4.350 -0.000 0.000 0.343 41 E C -0.061 176.576 176.600 0.063 0.000 0.700 41 E CA 1.109 57.543 56.400 0.057 0.000 1.288 41 E CB -0.795 28.946 29.700 0.068 0.000 1.677 41 E HN 0.521 nan 8.360 nan 0.000 0.424 42 I N 1.579 122.195 120.570 0.077 0.000 2.339 42 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 42 I C -2.353 173.795 176.117 0.051 0.000 0.994 42 I CA -2.280 59.061 61.300 0.069 0.000 1.191 42 I CB 1.144 39.196 38.000 0.087 0.000 1.343 42 I HN -0.244 nan 8.210 nan 0.000 0.458 43 P HA 0.087 nan 4.420 nan 0.000 0.269 43 P C -0.799 176.530 177.300 0.049 0.000 1.209 43 P CA -0.110 63.014 63.100 0.041 0.000 0.776 43 P CB 0.690 32.411 31.700 0.035 0.000 0.876 44 V N 3.628 123.573 119.914 0.052 0.000 2.628 44 V HA 0.290 4.410 4.120 -0.000 0.000 0.306 44 V C 0.551 176.699 176.094 0.090 0.000 1.045 44 V CA -0.863 61.477 62.300 0.067 0.000 0.905 44 V CB 1.360 33.224 31.823 0.067 0.000 0.997 44 V HN 0.379 nan 8.190 nan 0.000 0.436 45 L N 5.093 126.382 121.223 0.110 0.000 2.473 45 L HA 0.263 4.603 4.340 -0.000 0.000 0.268 45 L C -2.012 174.906 176.870 0.079 0.000 1.215 45 L CA -1.392 53.508 54.840 0.100 0.000 0.823 45 L CB 0.228 42.371 42.059 0.140 0.000 1.099 45 L HN 0.420 nan 8.230 nan 0.000 0.483 46 P HA -0.015 nan 4.420 nan 0.000 0.269 46 P C -0.775 176.456 177.300 -0.115 0.000 1.209 46 P CA -0.237 62.836 63.100 -0.046 0.000 0.776 46 P CB 0.302 31.961 31.700 -0.068 0.000 0.876 47 N N 2.184 120.703 118.700 -0.301 0.000 2.483 47 N HA -0.041 4.699 4.740 -0.000 0.000 0.264 47 N C 1.343 176.675 175.510 -0.298 0.000 1.197 47 N CA 0.090 52.823 53.050 -0.528 0.000 0.927 47 N CB 0.248 38.120 38.487 -1.025 0.000 1.065 47 N HN 0.330 nan 8.380 nan 0.000 0.461 48 R N 2.946 123.314 120.500 -0.220 0.000 2.120 48 R HA -0.020 4.319 4.340 -0.000 0.000 0.234 48 R C -0.247 175.951 176.300 -0.171 0.000 1.123 48 R CA 0.680 56.677 56.100 -0.172 0.000 0.975 48 R CB -0.117 30.105 30.300 -0.130 0.000 0.866 48 R HN 0.389 nan 8.270 nan 0.000 0.446 49 V N 2.022 121.822 119.914 -0.189 0.000 2.450 49 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 49 V C 1.159 177.166 176.094 -0.145 0.000 1.019 49 V CA 1.095 63.306 62.300 -0.148 0.000 1.062 49 V CB 0.645 32.385 31.823 -0.138 0.000 0.979 49 V HN 0.738 nan 8.190 nan 0.000 0.477 50 G N 4.363 113.095 108.800 -0.115 0.000 2.179 50 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 50 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 50 G C -0.069 174.766 174.900 -0.108 0.000 0.977 50 G CA 0.176 45.216 45.100 -0.100 0.000 0.641 50 G HN 0.776 nan 8.290 nan 0.000 0.533 51 L N 2.395 123.540 121.223 -0.129 0.000 2.433 51 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 51 L C -1.436 175.359 176.870 -0.124 0.000 1.128 51 L CA -1.770 52.991 54.840 -0.131 0.000 0.875 51 L CB 0.153 42.116 42.059 -0.159 0.000 1.171 51 L HN -0.015 nan 8.230 nan 0.000 0.463 52 P HA 0.030 nan 4.420 nan 0.000 0.269 52 P C 0.815 178.050 177.300 -0.107 0.000 1.209 52 P CA -0.223 62.823 63.100 -0.090 0.000 0.776 52 P CB 0.597 32.260 31.700 -0.062 0.000 0.876 53 I N 2.928 123.420 120.570 -0.130 0.000 2.335 53 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 53 I C 1.608 177.727 176.117 0.003 0.000 1.129 53 I CA 1.514 62.714 61.300 -0.167 0.000 1.402 53 I CB -0.637 37.137 38.000 -0.376 0.000 1.069 53 I HN 0.371 nan 8.210 nan 0.000 0.424 54 N N 0.354 119.057 118.700 0.004 0.000 2.573 54 N HA -0.193 4.546 4.740 -0.000 0.000 0.187 54 N C 1.203 176.815 175.510 0.171 0.000 1.107 54 N CA 1.025 54.105 53.050 0.051 0.000 0.918 54 N CB -0.466 37.998 38.487 -0.038 0.000 0.966 54 N HN 0.598 nan 8.380 nan 0.000 0.448 55 Q N -0.854 119.006 119.800 0.099 0.000 2.194 55 Q HA 0.236 4.576 4.340 -0.000 0.000 0.214 55 Q C 1.114 177.084 176.000 -0.050 0.000 0.838 55 Q CA -0.313 55.525 55.803 0.057 0.000 0.972 55 Q CB 0.727 29.457 28.738 -0.013 0.000 1.131 55 Q HN 0.121 nan 8.270 nan 0.000 0.498 56 R N -0.028 120.377 120.500 -0.158 0.000 2.173 56 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 56 R C -0.504 175.273 176.300 -0.871 0.000 1.035 56 R CA 0.981 56.723 56.100 -0.597 0.000 1.004 56 R CB 0.423 30.200 30.300 -0.873 0.000 0.917 56 R HN -0.064 nan 8.270 nan 0.000 0.462 57 F N -0.264 119.402 119.950 -0.473 0.000 2.603 57 F HA 0.464 4.991 4.527 -0.000 0.000 0.317 57 F C 0.031 175.598 175.800 -0.389 0.000 1.066 57 F CA -1.526 56.133 58.000 -0.569 0.000 0.941 57 F CB 1.568 39.974 39.000 -0.990 0.000 1.291 57 F HN -0.140 nan 8.300 nan 0.000 0.472 58 I N -0.192 120.402 120.570 0.040 0.000 3.042 58 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 58 I C -1.811 174.374 176.117 0.113 0.000 1.117 58 I CA -1.053 60.302 61.300 0.092 0.000 1.003 58 I CB 2.567 40.624 38.000 0.096 0.000 1.228 58 I HN 0.384 nan 8.210 nan 0.000 0.443 59 L N 4.025 125.345 121.223 0.161 0.000 2.362 59 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 59 L C -0.875 176.132 176.870 0.229 0.000 0.998 59 L CA -1.086 53.874 54.840 0.201 0.000 0.820 59 L CB 2.127 44.324 42.059 0.230 0.000 1.270 59 L HN 0.388 nan 8.230 nan 0.000 0.415 60 V N 2.192 122.262 119.914 0.261 0.000 2.334 60 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 60 V C -0.085 176.167 176.094 0.262 0.000 1.016 60 V CA -0.515 61.964 62.300 0.299 0.000 0.832 60 V CB 1.539 33.572 31.823 0.350 0.000 0.999 60 V HN 0.740 nan 8.190 nan 0.000 0.439 61 E N 5.517 125.849 120.200 0.220 0.000 2.130 61 E HA 0.505 4.855 4.350 -0.000 0.000 0.284 61 E C -1.168 175.500 176.600 0.113 0.000 1.018 61 E CA -0.444 56.054 56.400 0.164 0.000 0.817 61 E CB 0.856 30.639 29.700 0.138 0.000 1.078 61 E HN 0.625 nan 8.360 nan 0.000 0.396 62 L N 3.624 124.908 121.223 0.102 0.000 2.307 62 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 62 L C -0.250 176.623 176.870 0.005 0.000 1.023 62 L CA -0.621 54.253 54.840 0.057 0.000 0.810 62 L CB 1.813 43.931 42.059 0.097 0.000 1.231 62 L HN 0.509 nan 8.230 nan 0.000 0.423 63 S N 1.822 117.482 115.700 -0.065 0.000 2.638 63 S HA 0.672 5.141 4.470 -0.000 0.000 0.302 63 S C -0.857 173.670 174.600 -0.122 0.000 1.096 63 S CA -0.845 57.300 58.200 -0.091 0.000 0.953 63 S CB 2.078 65.217 63.200 -0.101 0.000 1.107 63 S HN 0.785 nan 8.310 nan 0.000 0.503 64 N N -0.623 118.010 118.700 -0.111 0.000 2.831 64 N HA 0.290 5.030 4.740 -0.000 0.000 0.276 64 N C 0.054 175.529 175.510 -0.058 0.000 1.416 64 N CA -0.730 52.268 53.050 -0.086 0.000 0.799 64 N CB -0.084 38.369 38.487 -0.057 0.000 1.554 64 N HN 0.629 nan 8.380 nan 0.000 0.541 65 H N -0.228 118.780 119.070 -0.104 0.000 2.456 65 H HA 0.209 4.765 4.556 -0.000 0.000 0.296 65 H C 1.374 176.656 175.328 -0.077 0.000 1.079 65 H CA 2.051 58.047 56.048 -0.086 0.000 1.322 65 H CB -0.248 29.472 29.762 -0.070 0.000 1.388 65 H HN 0.682 nan 8.280 nan 0.000 0.538 66 A N 0.106 122.819 122.820 -0.179 0.000 2.239 66 A HA -0.004 4.315 4.320 -0.000 0.000 0.209 66 A C 0.748 178.193 177.584 -0.231 0.000 1.171 66 A CA 0.925 52.832 52.037 -0.217 0.000 0.768 66 A CB -0.158 18.778 19.000 -0.107 0.000 0.790 66 A HN 0.531 nan 8.150 nan 0.000 0.478 67 E N -1.777 118.291 120.200 -0.221 0.000 2.694 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.272 67 E C -0.614 175.837 176.600 -0.248 0.000 1.040 67 E CA 0.732 57.014 56.400 -0.197 0.000 0.809 67 E CB -2.028 27.567 29.700 -0.175 0.000 1.389 67 E HN 0.682 nan 8.360 nan 0.000 0.413 68 L N -0.172 120.868 121.223 -0.306 0.000 2.334 68 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 68 L C 0.559 177.282 176.870 -0.245 0.000 1.020 68 L CA -0.642 53.906 54.840 -0.488 0.000 0.812 68 L CB 1.938 43.539 42.059 -0.764 0.000 1.264 68 L HN -0.149 nan 8.230 nan 0.000 0.439 69 S N 0.839 116.459 115.700 -0.134 0.000 2.548 69 S HA 0.769 5.239 4.470 -0.000 0.000 0.286 69 S C -0.782 173.906 174.600 0.147 0.000 1.098 69 S CA -0.688 57.520 58.200 0.014 0.000 0.930 69 S CB 2.539 65.753 63.200 0.023 0.000 1.070 69 S HN 0.471 nan 8.310 nan 0.000 0.480 70 V N -0.459 119.532 119.914 0.128 0.000 3.078 70 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 70 V C -0.827 175.362 176.094 0.158 0.000 1.138 70 V CA -0.634 61.770 62.300 0.174 0.000 1.007 70 V CB 1.877 33.816 31.823 0.194 0.000 1.045 70 V HN 0.730 nan 8.190 nan 0.000 0.432 71 T N 4.761 119.413 114.554 0.164 0.000 2.791 71 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 71 T C -0.287 174.605 174.700 0.320 0.000 0.999 71 T CA -0.277 61.955 62.100 0.219 0.000 0.952 71 T CB 0.827 69.833 68.868 0.229 0.000 0.938 71 T HN 0.671 nan 8.240 nan 0.000 0.444 72 L N 2.414 123.837 121.223 0.333 0.000 2.375 72 L HA 0.730 5.070 4.340 -0.000 0.000 0.271 72 L C 0.561 177.653 176.870 0.370 0.000 1.107 72 L CA -0.985 54.074 54.840 0.365 0.000 0.806 72 L CB 0.781 43.018 42.059 0.296 0.000 1.146 72 L HN 0.623 nan 8.230 nan 0.000 0.447 73 A N 3.646 126.667 122.820 0.335 0.000 2.304 73 A HA 0.757 5.076 4.320 -0.000 0.000 0.323 73 A C -0.883 176.810 177.584 0.181 0.000 1.195 73 A CA -0.434 51.692 52.037 0.149 0.000 0.826 73 A CB 0.833 19.770 19.000 -0.105 0.000 1.184 73 A HN 0.482 nan 8.150 nan 0.000 0.496 74 L N 1.911 123.248 121.223 0.192 0.000 2.346 74 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 74 L C -0.050 177.012 176.870 0.319 0.000 1.006 74 L CA -0.319 54.660 54.840 0.232 0.000 0.817 74 L CB 1.801 43.955 42.059 0.158 0.000 1.272 74 L HN 0.705 nan 8.230 nan 0.000 0.421 75 D N 1.113 121.710 120.400 0.327 0.000 2.317 75 D HA 0.093 4.733 4.640 -0.000 0.000 0.252 75 D C 1.089 177.425 176.300 0.061 0.000 1.174 75 D CA -0.159 53.954 54.000 0.188 0.000 0.866 75 D CB 1.811 42.726 40.800 0.191 0.000 1.127 75 D HN 0.375 nan 8.370 nan 0.000 0.467 76 V N 2.125 122.001 119.914 -0.063 0.000 2.913 76 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 76 V C 1.899 177.999 176.094 0.009 0.000 1.098 76 V CA 1.988 64.273 62.300 -0.024 0.000 1.121 76 V CB -1.349 30.437 31.823 -0.061 0.000 0.714 76 V HN 0.687 nan 8.190 nan 0.000 0.487 77 T N -0.647 113.895 114.554 -0.020 0.000 3.023 77 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 77 T C 1.203 175.978 174.700 0.124 0.000 1.093 77 T CA 1.298 63.403 62.100 0.008 0.000 1.129 77 T CB -0.491 68.340 68.868 -0.062 0.000 0.899 77 T HN 0.742 nan 8.240 nan 0.000 0.491 78 N N -0.015 118.809 118.700 0.206 0.000 2.039 78 N HA 0.416 5.156 4.740 -0.000 0.000 0.228 78 N C 0.865 176.663 175.510 0.480 0.000 1.369 78 N CA 0.249 53.566 53.050 0.445 0.000 0.806 78 N CB 0.037 38.735 38.487 0.352 0.000 1.190 78 N HN 0.478 nan 8.380 nan 0.000 0.506 79 A N -1.009 121.965 122.820 0.257 0.000 2.945 79 A HA -0.275 4.044 4.320 -0.000 0.000 0.263 79 A C -0.543 177.121 177.584 0.132 0.000 1.293 79 A CA 0.719 52.821 52.037 0.108 0.000 0.944 79 A CB -2.859 16.090 19.000 -0.085 0.000 1.093 79 A HN 0.425 nan 8.150 nan 0.000 0.786 80 Y N -0.772 119.559 120.300 0.051 0.000 2.411 80 Y HA 0.357 4.907 4.550 -0.000 0.000 0.333 80 Y C 1.039 177.008 175.900 0.115 0.000 1.186 80 Y CA 0.292 58.422 58.100 0.051 0.000 1.381 80 Y CB 0.744 39.242 38.460 0.063 0.000 1.273 80 Y HN 0.172 nan 8.280 nan 0.000 0.546 81 V N 5.655 125.697 119.914 0.213 0.000 2.446 81 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 81 V C 0.874 177.232 176.094 0.440 0.000 1.030 81 V CA 0.213 62.688 62.300 0.293 0.000 1.033 81 V CB 0.243 32.234 31.823 0.280 0.000 0.993 81 V HN 0.817 nan 8.190 nan 0.000 0.477 82 V N 2.414 122.565 119.914 0.396 0.000 3.590 82 V HA 0.716 4.836 4.120 -0.000 0.000 0.265 82 V C 0.778 177.076 176.094 0.339 0.000 1.239 82 V CA 0.993 63.559 62.300 0.443 0.000 1.117 82 V CB -0.170 31.858 31.823 0.343 0.000 0.818 82 V HN 1.007 nan 8.190 nan 0.000 0.451 83 G N -0.319 108.591 108.800 0.182 0.000 2.320 83 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 83 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 83 G C -1.700 173.298 174.900 0.163 0.000 1.306 83 G CA -0.159 44.896 45.100 -0.076 0.000 0.836 83 G HN 1.148 nan 8.290 nan 0.000 0.517 84 Y N -1.175 119.032 120.300 -0.154 0.000 2.638 84 Y HA 0.878 5.428 4.550 -0.000 0.000 0.335 84 Y C -0.915 174.721 175.900 -0.441 0.000 1.155 84 Y CA -1.504 56.553 58.100 -0.072 0.000 1.046 84 Y CB 1.570 40.080 38.460 0.083 0.000 1.303 84 Y HN 0.753 nan 8.280 nan 0.000 0.460 85 R N 2.306 122.377 120.500 -0.715 0.000 2.599 85 R HA 0.907 5.247 4.340 -0.000 0.000 0.295 85 R C -1.824 174.296 176.300 -0.301 0.000 0.963 85 R CA -0.874 54.683 56.100 -0.905 0.000 0.883 85 R CB 1.751 31.164 30.300 -1.478 0.000 1.171 85 R HN 1.128 nan 8.270 nan 0.000 0.450 86 A N 3.195 125.861 122.820 -0.256 0.000 2.375 86 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 86 A C 0.429 177.901 177.584 -0.187 0.000 1.160 86 A CA 0.050 52.029 52.037 -0.096 0.000 0.747 86 A CB 1.103 20.094 19.000 -0.015 0.000 1.170 86 A HN 1.110 nan 8.150 nan 0.000 0.458 87 G N 2.559 111.286 108.800 -0.122 0.000 2.596 87 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.304 87 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.304 87 G C 0.519 175.344 174.900 -0.125 0.000 1.189 87 G CA 0.582 45.621 45.100 -0.102 0.000 0.986 87 G HN 0.848 nan 8.290 nan 0.000 0.548 88 N N 1.835 120.465 118.700 -0.117 0.000 2.313 88 N HA 0.333 5.073 4.740 -0.000 0.000 0.207 88 N C -0.164 175.255 175.510 -0.152 0.000 1.141 88 N CA 0.891 53.873 53.050 -0.113 0.000 0.830 88 N CB 0.580 39.022 38.487 -0.075 0.000 1.008 88 N HN 0.413 nan 8.380 nan 0.000 0.481 89 S N -0.155 115.426 115.700 -0.199 0.000 2.536 89 S HA 0.792 5.262 4.470 -0.000 0.000 0.287 89 S C -0.716 173.597 174.600 -0.479 0.000 1.101 89 S CA -0.761 57.273 58.200 -0.277 0.000 0.950 89 S CB 2.615 65.753 63.200 -0.104 0.000 1.056 89 S HN 0.235 nan 8.310 nan 0.000 0.481 90 A N 2.002 124.424 122.820 -0.664 0.000 2.435 90 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 90 A C -2.016 174.925 177.584 -1.072 0.000 1.064 90 A CA -0.600 50.932 52.037 -0.842 0.000 0.727 90 A CB 0.947 19.565 19.000 -0.637 0.000 1.284 90 A HN 0.728 nan 8.150 nan 0.000 0.415 91 Y N -0.026 119.681 120.300 -0.988 0.000 2.406 91 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 91 Y C -0.928 174.316 175.900 -1.093 0.000 0.975 91 Y CA -0.545 56.999 58.100 -0.926 0.000 1.056 91 Y CB 2.069 40.013 38.460 -0.861 0.000 1.210 91 Y HN 0.574 nan 8.280 nan 0.000 0.448 92 F N 2.235 121.956 119.950 -0.382 0.000 2.532 92 F HA 0.538 5.065 4.527 -0.000 0.000 0.321 92 F C -0.519 175.172 175.800 -0.181 0.000 1.089 92 F CA -1.253 56.608 58.000 -0.232 0.000 0.926 92 F CB 0.973 39.906 39.000 -0.112 0.000 1.168 92 F HN 0.245 nan 8.300 nan 0.000 0.459 93 F N 1.202 121.318 119.950 0.276 0.000 2.545 93 F HA 0.036 4.563 4.527 -0.000 0.000 0.348 93 F C 1.247 177.162 175.800 0.191 0.000 1.163 93 F CA -0.177 57.950 58.000 0.213 0.000 1.331 93 F CB 0.071 39.152 39.000 0.135 0.000 1.138 93 F HN 0.440 nan 8.300 nan 0.000 0.602 94 H N 3.755 122.988 119.070 0.271 0.000 3.107 94 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 94 H C -2.185 173.234 175.328 0.151 0.000 0.981 94 H CA -1.473 54.675 56.048 0.167 0.000 1.443 94 H CB 0.464 30.311 29.762 0.141 0.000 1.479 94 H HN 0.230 nan 8.280 nan 0.000 0.564 95 P HA -0.017 nan 4.420 nan 0.000 0.271 95 P C 0.269 177.369 177.300 -0.334 0.000 1.218 95 P CA -0.247 62.723 63.100 -0.216 0.000 0.780 95 P CB 0.763 32.370 31.700 -0.155 0.000 0.901 96 D N 0.631 120.937 120.400 -0.156 0.000 2.224 96 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 96 D C 0.508 176.751 176.300 -0.095 0.000 0.965 96 D CA 1.486 55.420 54.000 -0.111 0.000 0.852 96 D CB -0.120 40.633 40.800 -0.078 0.000 0.947 96 D HN 0.577 nan 8.370 nan 0.000 0.494 97 N N -1.891 116.752 118.700 -0.096 0.000 3.116 97 N HA 0.064 4.804 4.740 -0.000 0.000 0.244 97 N C 0.215 175.690 175.510 -0.058 0.000 1.485 97 N CA -0.595 52.417 53.050 -0.064 0.000 0.884 97 N CB 0.873 39.332 38.487 -0.047 0.000 1.415 97 N HN -0.440 nan 8.380 nan 0.000 0.524 98 Q N 0.251 120.028 119.800 -0.038 0.000 2.124 98 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 98 Q C 0.743 176.726 176.000 -0.028 0.000 0.977 98 Q CA 1.683 57.468 55.803 -0.030 0.000 0.850 98 Q CB -0.242 28.485 28.738 -0.018 0.000 0.901 98 Q HN 0.738 nan 8.270 nan 0.000 0.429 99 E N 0.591 120.773 120.200 -0.030 0.000 2.077 99 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 99 E C 1.481 178.069 176.600 -0.020 0.000 0.989 99 E CA 1.053 57.437 56.400 -0.028 0.000 0.800 99 E CB 0.031 29.707 29.700 -0.040 0.000 0.746 99 E HN 0.335 nan 8.360 nan 0.000 0.452 100 D N 0.534 120.918 120.400 -0.026 0.000 2.144 100 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 100 D C 1.870 178.167 176.300 -0.005 0.000 0.978 100 D CA 1.135 55.133 54.000 -0.003 0.000 0.833 100 D CB -0.230 40.561 40.800 -0.016 0.000 0.961 100 D HN 0.143 nan 8.370 nan 0.000 0.470 101 A N 0.982 123.779 122.820 -0.039 0.000 1.933 101 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 101 A C 2.111 179.664 177.584 -0.051 0.000 1.175 101 A CA 1.423 53.422 52.037 -0.063 0.000 0.628 101 A CB -0.366 18.598 19.000 -0.060 0.000 0.814 101 A HN 0.084 nan 8.150 nan 0.000 0.444 102 E N 0.389 120.585 120.200 -0.007 0.000 2.072 102 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 102 E C 2.214 178.893 176.600 0.131 0.000 0.985 102 E CA 1.184 57.606 56.400 0.037 0.000 0.801 102 E CB -0.336 29.392 29.700 0.046 0.000 0.750 102 E HN 0.452 nan 8.360 nan 0.000 0.452 103 A N 1.896 124.788 122.820 0.121 0.000 1.908 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 103 A C 2.331 180.101 177.584 0.311 0.000 1.181 103 A CA 1.768 53.944 52.037 0.230 0.000 0.627 103 A CB -0.971 18.135 19.000 0.177 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.445 104 I N -1.620 118.972 120.570 0.037 0.000 3.001 104 I HA -0.097 4.072 4.170 -0.000 0.000 0.268 104 I C 2.030 177.893 176.117 -0.423 0.000 1.267 104 I CA 1.686 62.782 61.300 -0.340 0.000 1.472 104 I CB -1.010 36.616 38.000 -0.624 0.000 1.089 104 I HN 0.309 nan 8.210 nan 0.000 0.468 105 T N -2.179 112.253 114.554 -0.203 0.000 3.051 105 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 105 T C 1.510 176.077 174.700 -0.223 0.000 1.127 105 T CA 1.108 63.067 62.100 -0.234 0.000 1.107 105 T CB -0.845 67.899 68.868 -0.207 0.000 0.898 105 T HN 0.573 nan 8.240 nan 0.000 0.517 106 H N -0.010 119.028 119.070 -0.053 0.000 2.539 106 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 106 H C 0.328 175.692 175.328 0.059 0.000 0.980 106 H CA -0.080 56.003 56.048 0.059 0.000 1.152 106 H CB 0.355 30.249 29.762 0.220 0.000 1.407 106 H HN 0.368 nan 8.280 nan 0.000 0.564 107 L N 0.743 121.932 121.223 -0.057 0.000 2.322 107 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 107 L C -0.138 176.673 176.870 -0.099 0.000 1.036 107 L CA -0.738 53.938 54.840 -0.274 0.000 0.807 107 L CB 0.904 42.602 42.059 -0.602 0.000 1.226 107 L HN 0.038 nan 8.230 nan 0.000 0.433 108 F N 0.307 120.331 119.950 0.124 0.000 3.027 108 F HA -0.246 4.281 4.527 -0.000 0.000 0.276 108 F C 1.738 177.556 175.800 0.030 0.000 0.967 108 F CA 0.938 58.980 58.000 0.070 0.000 0.929 108 F CB -2.435 36.598 39.000 0.054 0.000 0.873 108 F HN 0.695 nan 8.300 nan 0.000 0.787 109 T N -3.310 111.320 114.554 0.127 0.000 2.962 109 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 109 T C 1.299 176.014 174.700 0.025 0.000 1.088 109 T CA 1.321 63.445 62.100 0.039 0.000 1.127 109 T CB -0.117 68.743 68.868 -0.014 0.000 0.883 109 T HN 0.460 nan 8.240 nan 0.000 0.493 110 D N 0.691 121.119 120.400 0.047 0.000 2.349 110 D HA 0.176 4.816 4.640 -0.000 0.000 0.214 110 D C 0.593 176.893 176.300 -0.000 0.000 1.063 110 D CA -0.517 53.492 54.000 0.015 0.000 0.847 110 D CB -0.626 40.183 40.800 0.015 0.000 0.933 110 D HN 0.351 nan 8.370 nan 0.000 0.513 111 V N 1.028 120.949 119.914 0.012 0.000 2.673 111 V HA -0.090 4.030 4.120 -0.000 0.000 0.303 111 V C 1.291 177.332 176.094 -0.088 0.000 1.046 111 V CA 0.423 62.695 62.300 -0.048 0.000 1.126 111 V CB 1.234 33.012 31.823 -0.075 0.000 0.934 111 V HN 0.166 nan 8.190 nan 0.000 0.487 112 Q N 3.528 123.264 119.800 -0.106 0.000 2.187 112 Q HA 0.055 4.395 4.340 -0.000 0.000 0.199 112 Q C -0.023 175.872 176.000 -0.175 0.000 0.957 112 Q CA 0.812 56.547 55.803 -0.113 0.000 0.857 112 Q CB 0.168 28.856 28.738 -0.084 0.000 0.929 112 Q HN 0.741 nan 8.270 nan 0.000 0.453 113 N N 1.070 119.621 118.700 -0.247 0.000 2.483 113 N HA 0.280 5.020 4.740 -0.000 0.000 0.267 113 N C -1.182 173.926 175.510 -0.671 0.000 0.998 113 N CA -0.113 52.670 53.050 -0.445 0.000 0.918 113 N CB 1.436 39.735 38.487 -0.312 0.000 1.215 113 N HN 0.018 nan 8.380 nan 0.000 0.500 114 R N 1.921 121.987 120.500 -0.722 0.000 2.445 114 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 114 R C -1.009 174.818 176.300 -0.789 0.000 0.961 114 R CA -0.561 55.203 56.100 -0.559 0.000 0.862 114 R CB 1.268 31.448 30.300 -0.199 0.000 1.144 114 R HN 0.453 nan 8.270 nan 0.000 0.447 115 Y N -0.126 119.991 120.300 -0.304 0.000 2.477 115 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 115 Y C 0.077 175.879 175.900 -0.163 0.000 0.981 115 Y CA -0.917 57.031 58.100 -0.254 0.000 1.033 115 Y CB 2.572 40.813 38.460 -0.366 0.000 1.245 115 Y HN 0.391 nan 8.280 nan 0.000 0.455 116 T N 3.884 118.491 114.554 0.088 0.000 2.770 116 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 116 T C -0.584 174.147 174.700 0.051 0.000 0.988 116 T CA -0.655 61.485 62.100 0.067 0.000 0.957 116 T CB 0.050 68.991 68.868 0.122 0.000 0.930 116 T HN 0.189 nan 8.240 nan 0.000 0.443 117 F N 1.507 121.476 119.950 0.032 0.000 2.496 117 F HA 0.371 4.898 4.527 -0.000 0.000 0.344 117 F C 1.553 177.264 175.800 -0.148 0.000 1.155 117 F CA -1.028 56.842 58.000 -0.217 0.000 1.302 117 F CB 0.349 38.804 39.000 -0.907 0.000 1.159 117 F HN 0.680 nan 8.300 nan 0.000 0.595 118 A N 2.664 125.552 122.820 0.113 0.000 2.169 118 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 118 A C 0.206 177.800 177.584 0.017 0.000 1.153 118 A CA 0.274 52.326 52.037 0.026 0.000 0.756 118 A CB -1.093 17.959 19.000 0.087 0.000 0.813 118 A HN 0.538 nan 8.150 nan 0.000 0.471 119 F N -2.640 117.438 119.950 0.214 0.000 2.523 119 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 119 F C 0.522 176.509 175.800 0.312 0.000 1.061 119 F CA -1.410 56.697 58.000 0.177 0.000 0.967 119 F CB 0.388 39.450 39.000 0.103 0.000 1.218 119 F HN -0.010 nan 8.300 nan 0.000 0.480 120 G N -0.559 108.485 108.800 0.408 0.000 2.528 120 G HA2 0.433 4.393 3.960 -0.000 0.000 0.289 120 G HA3 0.433 4.393 3.960 -0.000 0.000 0.289 120 G C 0.239 175.131 174.900 -0.013 0.000 1.192 120 G CA -0.670 44.571 45.100 0.235 0.000 0.921 120 G HN 1.176 nan 8.290 nan 0.000 0.512 121 G N -0.795 107.696 108.800 -0.515 0.000 3.702 121 G HA2 0.249 4.209 3.960 -0.000 0.000 0.288 121 G HA3 0.249 4.209 3.960 -0.000 0.000 0.288 121 G C 0.371 174.927 174.900 -0.574 0.000 1.193 121 G CA -0.527 43.793 45.100 -1.300 0.000 0.952 121 G HN 0.808 nan 8.290 nan 0.000 0.544 122 N N -1.464 117.092 118.700 -0.241 0.000 2.483 122 N HA 0.230 4.970 4.740 -0.000 0.000 0.269 122 N C 0.738 176.170 175.510 -0.130 0.000 1.209 122 N CA -0.726 52.222 53.050 -0.170 0.000 0.969 122 N CB 0.878 39.361 38.487 -0.006 0.000 1.173 122 N HN 0.029 nan 8.380 nan 0.000 0.475 123 Y N -0.279 120.007 120.300 -0.024 0.000 2.114 123 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 123 Y C 1.641 177.534 175.900 -0.012 0.000 1.165 123 Y CA 1.429 59.515 58.100 -0.024 0.000 1.148 123 Y CB -0.541 37.913 38.460 -0.012 0.000 0.972 123 Y HN 0.581 nan 8.280 nan 0.000 0.504 124 D N -0.440 120.062 120.400 0.170 0.000 2.104 124 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 124 D C 2.306 178.639 176.300 0.054 0.000 0.994 124 D CA 1.410 55.469 54.000 0.098 0.000 0.830 124 D CB -0.282 40.570 40.800 0.086 0.000 0.959 124 D HN 0.090 nan 8.370 nan 0.000 0.452 125 R N 0.726 121.252 120.500 0.043 0.000 2.075 125 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 125 R C 2.300 178.580 176.300 -0.032 0.000 1.126 125 R CA 0.977 57.086 56.100 0.015 0.000 0.963 125 R CB -0.840 29.494 30.300 0.056 0.000 0.858 125 R HN 0.201 nan 8.270 nan 0.000 0.435 126 L N 0.157 121.373 121.223 -0.012 0.000 2.083 126 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 126 L C 2.292 179.157 176.870 -0.007 0.000 1.083 126 L CA 1.710 56.543 54.840 -0.012 0.000 0.752 126 L CB -0.460 41.627 42.059 0.047 0.000 0.899 126 L HN 0.311 nan 8.230 nan 0.000 0.433 127 E N -0.469 119.744 120.200 0.022 0.000 2.077 127 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 127 E C 2.197 178.786 176.600 -0.018 0.000 0.989 127 E CA 0.888 57.293 56.400 0.009 0.000 0.800 127 E CB -0.097 29.616 29.700 0.022 0.000 0.746 127 E HN 0.386 nan 8.360 nan 0.000 0.452 128 Q N 1.003 120.788 119.800 -0.024 0.000 2.061 128 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 128 Q C 2.233 178.190 176.000 -0.071 0.000 0.984 128 Q CA 1.321 57.101 55.803 -0.039 0.000 0.846 128 Q CB -0.130 28.589 28.738 -0.032 0.000 0.902 128 Q HN 0.350 nan 8.270 nan 0.000 0.421 129 L N 0.122 121.273 121.223 -0.120 0.000 2.093 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 129 L C 2.592 179.391 176.870 -0.119 0.000 1.085 129 L CA 1.010 55.745 54.840 -0.175 0.000 0.755 129 L CB -0.661 41.192 42.059 -0.344 0.000 0.904 129 L HN 0.169 nan 8.230 nan 0.000 0.435 130 A N -0.123 122.647 122.820 -0.083 0.000 2.015 130 A HA 0.048 4.367 4.320 -0.000 0.000 0.219 130 A C 1.887 179.445 177.584 -0.043 0.000 1.163 130 A CA 1.126 53.130 52.037 -0.055 0.000 0.646 130 A CB -0.755 18.227 19.000 -0.030 0.000 0.806 130 A HN 0.556 nan 8.150 nan 0.000 0.448 131 G N -1.361 107.415 108.800 -0.040 0.000 2.160 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 131 G C -0.202 174.685 174.900 -0.022 0.000 1.008 131 G CA 0.380 45.462 45.100 -0.029 0.000 0.724 131 G HN 0.585 nan 8.290 nan 0.000 0.514 132 N N -0.976 117.712 118.700 -0.020 0.000 2.367 132 N HA 0.436 5.176 4.740 -0.000 0.000 0.278 132 N C 0.048 175.550 175.510 -0.012 0.000 1.117 132 N CA -0.668 52.372 53.050 -0.016 0.000 0.867 132 N CB 1.599 40.076 38.487 -0.016 0.000 1.649 132 N HN 0.129 nan 8.380 nan 0.000 0.479 133 L N 1.690 122.904 121.223 -0.014 0.000 2.453 133 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 133 L C 2.094 178.949 176.870 -0.025 0.000 1.179 133 L CA -0.420 54.409 54.840 -0.018 0.000 0.813 133 L CB 0.774 42.819 42.059 -0.023 0.000 1.110 133 L HN 0.430 nan 8.230 nan 0.000 0.466 134 R N 0.767 121.244 120.500 -0.039 0.000 2.133 134 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 134 R C 1.758 178.029 176.300 -0.049 0.000 1.151 134 R CA 1.666 57.735 56.100 -0.053 0.000 0.971 134 R CB -0.158 30.074 30.300 -0.114 0.000 0.866 134 R HN 0.655 nan 8.270 nan 0.000 0.447 135 E N 0.081 120.252 120.200 -0.049 0.000 2.409 135 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 135 E C 0.256 176.838 176.600 -0.030 0.000 1.024 135 E CA 1.025 57.401 56.400 -0.041 0.000 0.861 135 E CB -0.276 29.401 29.700 -0.039 0.000 0.788 135 E HN 0.526 nan 8.360 nan 0.000 0.521 136 N N 0.164 118.849 118.700 -0.026 0.000 2.235 136 N HA 0.266 5.006 4.740 -0.000 0.000 0.231 136 N C -0.559 174.941 175.510 -0.018 0.000 1.177 136 N CA -0.136 52.902 53.050 -0.020 0.000 0.874 136 N CB 0.847 39.323 38.487 -0.018 0.000 1.097 136 N HN 0.015 nan 8.380 nan 0.000 0.518 137 I N 1.248 121.807 120.570 -0.018 0.000 2.382 137 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 137 I C -0.130 175.979 176.117 -0.014 0.000 1.002 137 I CA -0.642 60.650 61.300 -0.013 0.000 1.135 137 I CB 1.472 39.468 38.000 -0.007 0.000 1.288 137 I HN -0.005 nan 8.210 nan 0.000 0.448 138 E N 6.366 126.558 120.200 -0.013 0.000 2.392 138 E HA 0.353 4.703 4.350 -0.000 0.000 0.264 138 E C -0.889 175.704 176.600 -0.011 0.000 1.024 138 E CA -0.079 56.313 56.400 -0.013 0.000 0.903 138 E CB 1.063 30.755 29.700 -0.013 0.000 0.963 138 E HN 0.417 nan 8.360 nan 0.000 0.432 139 L N 1.364 122.578 121.223 -0.015 0.000 2.319 139 L HA 0.803 5.143 4.340 -0.000 0.000 0.267 139 L C 0.465 177.319 176.870 -0.027 0.000 1.011 139 L CA -0.616 54.215 54.840 -0.015 0.000 0.818 139 L CB 1.969 44.018 42.059 -0.016 0.000 1.316 139 L HN 0.785 nan 8.230 nan 0.000 0.432 140 G N 0.664 109.443 108.800 -0.035 0.000 2.369 140 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.293 140 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.293 140 G C -0.367 174.510 174.900 -0.039 0.000 1.301 140 G CA -0.198 44.870 45.100 -0.053 0.000 0.913 140 G HN 0.550 nan 8.290 nan 0.000 0.540 141 N N -0.511 118.164 118.700 -0.042 0.000 2.166 141 N HA -0.006 4.734 4.740 -0.000 0.000 0.186 141 N C 2.380 177.888 175.510 -0.003 0.000 1.019 141 N CA 3.031 56.074 53.050 -0.012 0.000 0.856 141 N CB -0.365 38.110 38.487 -0.019 0.000 0.993 141 N HN 0.842 nan 8.380 nan 0.000 0.426 142 G N 0.453 109.245 108.800 -0.012 0.000 2.433 142 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 142 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 142 G C -0.655 174.245 174.900 0.000 0.000 1.186 142 G CA 0.501 45.597 45.100 -0.007 0.000 0.779 142 G HN 0.344 nan 8.290 nan 0.000 0.543 143 P HA -0.104 nan 4.420 nan 0.000 0.216 143 P C 1.998 179.305 177.300 0.012 0.000 1.153 143 P CA 0.643 63.744 63.100 0.002 0.000 0.858 143 P CB -0.065 31.635 31.700 -0.001 0.000 0.789 144 L N 0.067 121.306 121.223 0.025 0.000 2.056 144 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 144 L C 2.322 179.215 176.870 0.038 0.000 1.078 144 L CA 1.924 56.794 54.840 0.050 0.000 0.749 144 L CB -1.390 40.728 42.059 0.098 0.000 0.901 144 L HN -0.138 nan 8.230 nan 0.000 0.433 145 E N 0.124 120.340 120.200 0.027 0.000 2.070 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 145 E C 2.009 178.616 176.600 0.012 0.000 1.004 145 E CA 2.161 58.569 56.400 0.013 0.000 0.805 145 E CB -0.251 29.456 29.700 0.012 0.000 0.744 145 E HN 0.634 nan 8.360 nan 0.000 0.451 146 E N -0.294 119.913 120.200 0.013 0.000 2.110 146 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 146 E C 2.052 178.653 176.600 0.003 0.000 0.988 146 E CA 0.951 57.360 56.400 0.014 0.000 0.804 146 E CB -0.227 29.477 29.700 0.007 0.000 0.745 146 E HN 0.440 nan 8.360 nan 0.000 0.458 147 A N 0.994 123.807 122.820 -0.012 0.000 1.902 147 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 147 A C 2.154 179.698 177.584 -0.065 0.000 1.181 147 A CA 1.046 53.053 52.037 -0.049 0.000 0.623 147 A CB -0.529 18.449 19.000 -0.036 0.000 0.818 147 A HN 0.137 nan 8.150 nan 0.000 0.443 148 I N -0.384 120.170 120.570 -0.028 0.000 2.179 148 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 148 I C 2.712 178.822 176.117 -0.012 0.000 1.088 148 I CA 1.472 62.756 61.300 -0.026 0.000 1.357 148 I CB -0.336 37.657 38.000 -0.012 0.000 1.051 148 I HN 0.216 nan 8.210 nan 0.000 0.409 149 S N 0.654 116.358 115.700 0.008 0.000 2.370 149 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 149 S C 2.225 176.924 174.600 0.166 0.000 1.033 149 S CA 1.468 59.711 58.200 0.072 0.000 1.011 149 S CB -0.389 62.897 63.200 0.144 0.000 0.852 149 S HN 0.557 nan 8.310 nan 0.000 0.457 150 A N 1.059 123.932 122.820 0.087 0.000 1.898 150 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 150 A C 2.035 179.628 177.584 0.016 0.000 1.181 150 A CA 1.122 53.204 52.037 0.075 0.000 0.620 150 A CB -0.644 18.340 19.000 -0.027 0.000 0.819 150 A HN 0.374 nan 8.150 nan 0.000 0.442 151 L N -1.829 119.313 121.223 -0.135 0.000 2.042 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 151 L C 2.396 179.313 176.870 0.078 0.000 1.076 151 L CA 1.986 56.672 54.840 -0.256 0.000 0.749 151 L CB -1.074 40.624 42.059 -0.602 0.000 0.893 151 L HN 0.604 nan 8.230 nan 0.000 0.432 152 Y N -1.460 118.801 120.300 -0.066 0.000 2.224 152 Y HA -0.289 4.260 4.550 -0.000 0.000 0.289 152 Y C 1.900 177.708 175.900 -0.153 0.000 1.146 152 Y CA 1.586 59.604 58.100 -0.138 0.000 1.182 152 Y CB -0.170 38.069 38.460 -0.369 0.000 0.983 152 Y HN 0.170 nan 8.280 nan 0.000 0.524 153 Y N -1.573 118.849 120.300 0.205 0.000 2.490 153 Y HA -0.027 4.523 4.550 -0.000 0.000 0.281 153 Y C 1.728 177.673 175.900 0.074 0.000 1.174 153 Y CA -0.185 57.986 58.100 0.117 0.000 1.295 153 Y CB -0.930 37.617 38.460 0.145 0.000 1.062 153 Y HN 0.269 nan 8.280 nan 0.000 0.522 154 Y N 1.134 121.479 120.300 0.075 0.000 2.181 154 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 154 Y C 2.609 178.512 175.900 0.006 0.000 1.146 154 Y CA 1.682 59.784 58.100 0.002 0.000 1.164 154 Y CB -0.497 37.907 38.460 -0.093 0.000 0.982 154 Y HN 0.158 nan 8.280 nan 0.000 0.515 155 S N -1.734 113.964 115.700 -0.004 0.000 2.474 155 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 155 S C 1.560 176.114 174.600 -0.077 0.000 0.997 155 S CA 1.247 59.433 58.200 -0.024 0.000 0.949 155 S CB -1.125 62.149 63.200 0.124 0.000 0.766 155 S HN 0.589 nan 8.310 nan 0.000 0.517 156 T N -3.348 111.187 114.554 -0.033 0.000 3.105 156 T HA 0.577 4.927 4.350 -0.000 0.000 0.253 156 T C 1.441 176.121 174.700 -0.033 0.000 1.047 156 T CA 0.327 62.424 62.100 -0.005 0.000 0.944 156 T CB 0.123 69.032 68.868 0.069 0.000 1.016 156 T HN 1.078 nan 8.240 nan 0.000 0.544 157 G N 0.535 109.278 108.800 -0.096 0.000 2.175 157 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 157 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 157 G C 1.017 175.891 174.900 -0.043 0.000 0.982 157 G CA -0.054 44.987 45.100 -0.098 0.000 0.641 157 G HN 0.878 nan 8.290 nan 0.000 0.527 158 G N -0.769 108.033 108.800 0.003 0.000 2.650 158 G HA2 0.347 4.307 3.960 -0.000 0.000 0.214 158 G HA3 0.347 4.307 3.960 -0.000 0.000 0.214 158 G C 0.574 175.498 174.900 0.040 0.000 1.136 158 G CA 1.518 46.616 45.100 -0.002 0.000 0.789 158 G HN 0.734 nan 8.290 nan 0.000 0.536 159 T N 1.273 115.887 114.554 0.100 0.000 2.791 159 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 159 T C -0.188 174.606 174.700 0.157 0.000 0.999 159 T CA -0.405 61.780 62.100 0.142 0.000 0.952 159 T CB 1.957 70.964 68.868 0.232 0.000 0.938 159 T HN 0.196 nan 8.240 nan 0.000 0.444 160 Q N 1.638 121.488 119.800 0.083 0.000 2.394 160 Q HA 0.207 4.546 4.340 -0.000 0.000 0.248 160 Q C 1.183 177.233 176.000 0.083 0.000 0.992 160 Q CA -0.602 55.246 55.803 0.075 0.000 0.888 160 Q CB 0.795 29.550 28.738 0.027 0.000 1.257 160 Q HN 0.465 nan 8.270 nan 0.000 0.462 161 L N 4.058 125.332 121.223 0.085 0.000 2.042 161 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 161 L C -1.029 175.796 176.870 -0.075 0.000 1.076 161 L CA 2.140 56.989 54.840 0.017 0.000 0.749 161 L CB -1.044 41.017 42.059 0.002 0.000 0.893 161 L HN 0.595 nan 8.230 nan 0.000 0.432 162 P HA -0.099 nan 4.420 nan 0.000 0.217 162 P C 1.544 178.801 177.300 -0.072 0.000 1.150 162 P CA 1.685 64.743 63.100 -0.070 0.000 0.832 162 P CB -0.104 31.569 31.700 -0.046 0.000 0.787 163 T N -0.339 114.180 114.554 -0.059 0.000 2.821 163 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 163 T C 1.656 176.273 174.700 -0.139 0.000 1.046 163 T CA 0.783 62.842 62.100 -0.069 0.000 1.139 163 T CB -0.811 68.035 68.868 -0.036 0.000 0.871 163 T HN 0.001 nan 8.240 nan 0.000 0.454 164 L N 1.465 122.576 121.223 -0.186 0.000 2.017 164 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 164 L C 2.638 179.261 176.870 -0.410 0.000 1.073 164 L CA 1.882 56.478 54.840 -0.406 0.000 0.745 164 L CB -0.933 40.811 42.059 -0.525 0.000 0.894 164 L HN 0.212 nan 8.230 nan 0.000 0.432 165 A N -0.373 122.342 122.820 -0.174 0.000 1.902 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 165 A C 2.533 180.131 177.584 0.025 0.000 1.181 165 A CA 1.879 53.925 52.037 0.013 0.000 0.623 165 A CB -0.734 18.224 19.000 -0.069 0.000 0.818 165 A HN 0.525 nan 8.150 nan 0.000 0.443 166 R N -0.181 120.293 120.500 -0.042 0.000 2.091 166 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 166 R C 2.249 178.536 176.300 -0.022 0.000 1.136 166 R CA 1.954 58.042 56.100 -0.021 0.000 0.959 166 R CB -0.330 29.948 30.300 -0.036 0.000 0.856 166 R HN 0.486 nan 8.270 nan 0.000 0.437 167 S N 0.181 115.814 115.700 -0.112 0.000 2.368 167 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 167 S C 1.546 176.101 174.600 -0.076 0.000 1.029 167 S CA 1.155 59.264 58.200 -0.152 0.000 0.988 167 S CB -0.289 62.734 63.200 -0.296 0.000 0.838 167 S HN 0.244 nan 8.310 nan 0.000 0.462 168 F N 1.768 121.719 119.950 0.002 0.000 2.095 168 F HA -0.038 4.488 4.527 -0.000 0.000 0.298 168 F C 2.078 177.923 175.800 0.074 0.000 1.104 168 F CA 0.260 58.306 58.000 0.077 0.000 1.232 168 F CB -0.940 38.183 39.000 0.206 0.000 0.987 168 F HN 0.150 nan 8.300 nan 0.000 0.475 169 I N -0.311 120.410 120.570 0.250 0.000 2.208 169 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 169 I C 2.345 178.543 176.117 0.135 0.000 1.097 169 I CA 1.405 62.810 61.300 0.176 0.000 1.363 169 I CB -0.491 37.583 38.000 0.124 0.000 1.051 169 I HN 0.085 nan 8.210 nan 0.000 0.413 170 I N -0.132 120.497 120.570 0.098 0.000 2.179 170 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 170 I C 2.682 178.862 176.117 0.105 0.000 1.088 170 I CA 1.300 62.645 61.300 0.075 0.000 1.357 170 I CB -0.449 37.576 38.000 0.042 0.000 1.051 170 I HN 0.345 nan 8.210 nan 0.000 0.409 171 C N 0.705 120.084 119.300 0.131 0.000 2.429 171 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 171 C C 2.751 177.836 174.990 0.158 0.000 1.262 171 C CA 0.590 59.704 59.018 0.159 0.000 1.733 171 C CB -0.829 27.026 27.740 0.190 0.000 2.010 171 C HN 0.428 nan 8.230 nan 0.000 0.483 172 I N 0.485 121.149 120.570 0.156 0.000 2.226 172 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 172 I C 2.684 178.853 176.117 0.087 0.000 1.100 172 I CA 1.655 63.013 61.300 0.097 0.000 1.374 172 I CB -0.540 37.493 38.000 0.056 0.000 1.057 172 I HN 0.482 nan 8.210 nan 0.000 0.413 173 Q N -0.022 119.848 119.800 0.117 0.000 2.083 173 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 173 Q C 2.247 178.302 176.000 0.092 0.000 0.969 173 Q CA 1.310 57.171 55.803 0.097 0.000 0.838 173 Q CB -0.076 28.705 28.738 0.071 0.000 0.900 173 Q HN 0.525 nan 8.270 nan 0.000 0.436 174 M N -0.511 119.156 119.600 0.112 0.000 2.492 174 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 174 M C 1.413 177.842 176.300 0.215 0.000 1.090 174 M CA 1.058 56.453 55.300 0.158 0.000 1.110 174 M CB 0.233 32.914 32.600 0.135 0.000 1.407 174 M HN 0.215 nan 8.290 nan 0.000 0.470 175 I N -2.036 118.619 120.570 0.141 0.000 3.632 175 I HA -0.017 4.153 4.170 -0.000 0.000 0.246 175 I C 2.195 178.286 176.117 -0.044 0.000 1.125 175 I CA 0.244 61.589 61.300 0.075 0.000 1.519 175 I CB -0.208 37.895 38.000 0.173 0.000 1.555 175 I HN -0.023 nan 8.210 nan 0.000 0.452 176 S N 0.923 116.603 115.700 -0.034 0.000 2.348 176 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 176 S C 1.535 176.033 174.600 -0.170 0.000 1.033 176 S CA 1.563 59.686 58.200 -0.128 0.000 1.010 176 S CB -0.327 62.776 63.200 -0.162 0.000 0.891 176 S HN 0.371 nan 8.310 nan 0.000 0.442 177 D N 1.597 121.953 120.400 -0.072 0.000 2.144 177 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 177 D C 2.128 178.471 176.300 0.072 0.000 0.978 177 D CA 1.052 55.057 54.000 0.008 0.000 0.833 177 D CB -0.347 40.512 40.800 0.098 0.000 0.961 177 D HN 0.380 nan 8.370 nan 0.000 0.470 178 A N 1.256 124.102 122.820 0.044 0.000 1.933 178 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 178 A C 2.331 179.879 177.584 -0.060 0.000 1.175 178 A CA 1.994 54.057 52.037 0.045 0.000 0.628 178 A CB -0.518 18.535 19.000 0.089 0.000 0.814 178 A HN 0.236 nan 8.150 nan 0.000 0.444 179 A N -0.174 122.556 122.820 -0.151 0.000 1.898 179 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 179 A C 2.226 179.695 177.584 -0.192 0.000 1.181 179 A CA 1.458 53.376 52.037 -0.198 0.000 0.620 179 A CB -0.409 18.455 19.000 -0.227 0.000 0.819 179 A HN 0.546 nan 8.150 nan 0.000 0.442 180 R N -2.233 118.093 120.500 -0.291 0.000 2.115 180 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 180 R C -0.680 175.299 176.300 -0.535 0.000 1.111 180 R CA 0.711 56.481 56.100 -0.550 0.000 0.976 180 R CB -0.072 29.554 30.300 -1.123 0.000 0.870 180 R HN 0.465 nan 8.270 nan 0.000 0.445 181 F N -0.114 119.807 119.950 -0.048 0.000 2.539 181 F HA 0.206 4.733 4.527 -0.000 0.000 0.328 181 F C 0.594 176.429 175.800 0.058 0.000 1.148 181 F CA -0.940 57.087 58.000 0.046 0.000 0.940 181 F CB 2.040 41.084 39.000 0.074 0.000 1.194 181 F HN -0.296 nan 8.300 nan 0.000 0.438 182 Q N 1.382 121.317 119.800 0.226 0.000 2.197 182 Q HA -0.254 4.086 4.340 -0.000 0.000 0.207 182 Q C 1.753 177.865 176.000 0.188 0.000 0.984 182 Q CA 1.877 57.773 55.803 0.155 0.000 0.869 182 Q CB -0.372 28.439 28.738 0.123 0.000 0.906 182 Q HN 0.812 nan 8.270 nan 0.000 0.426 183 Y N 0.369 120.745 120.300 0.127 0.000 2.181 183 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 183 Y C 1.682 177.606 175.900 0.040 0.000 1.146 183 Y CA 1.409 59.543 58.100 0.057 0.000 1.164 183 Y CB 0.044 38.511 38.460 0.011 0.000 0.982 183 Y HN 0.056 nan 8.280 nan 0.000 0.515 184 I N 0.029 120.736 120.570 0.229 0.000 2.286 184 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 184 I C 2.465 178.626 176.117 0.073 0.000 1.104 184 I CA 1.581 62.946 61.300 0.107 0.000 1.397 184 I CB -0.522 37.569 38.000 0.151 0.000 1.072 184 I HN 0.310 nan 8.210 nan 0.000 0.417 185 E N 1.458 121.727 120.200 0.116 0.000 2.070 185 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 185 E C 2.243 178.917 176.600 0.124 0.000 1.004 185 E CA 1.702 58.193 56.400 0.152 0.000 0.805 185 E CB -0.251 29.486 29.700 0.062 0.000 0.744 185 E HN 0.518 nan 8.360 nan 0.000 0.451 186 G N 0.710 109.515 108.800 0.009 0.000 2.422 186 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 186 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 186 G C 1.393 176.229 174.900 -0.105 0.000 1.146 186 G CA 0.727 45.793 45.100 -0.056 0.000 0.769 186 G HN 0.282 nan 8.290 nan 0.000 0.547 187 E N -0.160 119.931 120.200 -0.181 0.000 2.110 187 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 187 E C 2.594 179.142 176.600 -0.086 0.000 0.988 187 E CA 0.809 57.112 56.400 -0.162 0.000 0.804 187 E CB -0.139 29.447 29.700 -0.191 0.000 0.745 187 E HN 0.339 nan 8.360 nan 0.000 0.458 188 M N -0.018 119.549 119.600 -0.056 0.000 2.288 188 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 188 M C 2.069 178.243 176.300 -0.211 0.000 1.072 188 M CA 1.082 56.293 55.300 -0.149 0.000 1.132 188 M CB -0.797 31.688 32.600 -0.192 0.000 1.386 188 M HN 0.000 nan 8.290 nan 0.000 0.432 189 R N -0.219 120.245 120.500 -0.060 0.000 2.073 189 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 189 R C 2.245 178.502 176.300 -0.072 0.000 1.134 189 R CA 1.928 58.012 56.100 -0.027 0.000 0.952 189 R CB -0.685 29.655 30.300 0.067 0.000 0.850 189 R HN 0.340 nan 8.270 nan 0.000 0.433 190 T N 0.486 115.017 114.554 -0.038 0.000 2.720 190 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 190 T C 1.749 176.473 174.700 0.041 0.000 1.037 190 T CA 1.348 63.464 62.100 0.027 0.000 1.144 190 T CB -0.145 68.769 68.868 0.077 0.000 0.864 190 T HN 0.276 nan 8.240 nan 0.000 0.444 191 R N 0.192 120.682 120.500 -0.018 0.000 2.096 191 R HA 0.060 4.400 4.340 -0.000 0.000 0.235 191 R C 2.392 178.660 176.300 -0.053 0.000 1.127 191 R CA 1.144 57.233 56.100 -0.017 0.000 0.968 191 R CB -0.394 29.870 30.300 -0.059 0.000 0.861 191 R HN 0.408 nan 8.270 nan 0.000 0.440 192 I N -0.055 120.444 120.570 -0.118 0.000 2.286 192 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 192 I C 2.671 178.698 176.117 -0.149 0.000 1.104 192 I CA 0.977 62.205 61.300 -0.121 0.000 1.397 192 I CB -0.217 37.702 38.000 -0.134 0.000 1.072 192 I HN 0.121 nan 8.210 nan 0.000 0.417 193 R N 0.545 120.895 120.500 -0.250 0.000 2.105 193 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 193 R C 1.473 177.406 176.300 -0.613 0.000 1.135 193 R CA 1.809 57.620 56.100 -0.480 0.000 0.967 193 R CB -0.073 29.780 30.300 -0.743 0.000 0.861 193 R HN 0.324 nan 8.270 nan 0.000 0.442 194 Y N -0.240 120.043 120.300 -0.029 0.000 2.485 194 Y HA 0.228 4.778 4.550 -0.000 0.000 0.260 194 Y C 0.187 176.069 175.900 -0.031 0.000 1.173 194 Y CA -0.546 57.538 58.100 -0.028 0.000 1.252 194 Y CB -0.104 38.339 38.460 -0.028 0.000 1.123 194 Y HN 0.096 nan 8.280 nan 0.000 0.524 195 N N 2.000 120.715 118.700 0.026 0.000 2.689 195 N HA -0.226 4.514 4.740 -0.000 0.000 0.263 195 N C -1.044 174.481 175.510 0.025 0.000 0.987 195 N CA 0.333 53.386 53.050 0.005 0.000 0.782 195 N CB -0.406 38.074 38.487 -0.012 0.000 0.903 195 N HN 0.089 nan 8.380 nan 0.000 0.547 196 R N 0.988 121.511 120.500 0.038 0.000 2.711 196 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 196 R C 0.371 176.672 176.300 0.003 0.000 0.968 196 R CA -0.663 55.453 56.100 0.027 0.000 0.924 196 R CB 1.322 31.649 30.300 0.044 0.000 1.162 196 R HN 0.456 nan 8.270 nan 0.000 0.465 197 R N -0.508 119.989 120.500 -0.004 0.000 2.562 197 R HA 0.686 5.026 4.340 -0.000 0.000 0.298 197 R C -0.958 175.334 176.300 -0.013 0.000 0.961 197 R CA -0.660 55.432 56.100 -0.012 0.000 0.881 197 R CB 1.665 31.957 30.300 -0.013 0.000 1.159 197 R HN 0.732 nan 8.270 nan 0.000 0.450 198 S N 0.944 116.634 115.700 -0.017 0.000 2.543 198 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 198 S C -0.616 173.972 174.600 -0.021 0.000 1.149 198 S CA -0.917 57.272 58.200 -0.018 0.000 0.866 198 S CB 1.517 64.706 63.200 -0.018 0.000 1.111 198 S HN 0.927 nan 8.310 nan 0.000 0.457 199 A N 2.608 125.415 122.820 -0.021 0.000 2.425 199 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 199 A C -2.201 175.367 177.584 -0.027 0.000 1.077 199 A CA -1.203 50.820 52.037 -0.024 0.000 0.781 199 A CB -0.747 18.238 19.000 -0.024 0.000 1.020 199 A HN 0.717 nan 8.150 nan 0.000 0.494 200 P HA 0.181 nan 4.420 nan 0.000 0.271 200 P C -0.910 176.370 177.300 -0.034 0.000 1.216 200 P CA -0.136 62.943 63.100 -0.035 0.000 0.771 200 P CB 0.618 32.288 31.700 -0.049 0.000 0.864 201 D N 3.584 123.970 120.400 -0.022 0.000 2.398 201 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 201 D C -1.874 174.410 176.300 -0.028 0.000 1.227 201 D CA -1.904 52.085 54.000 -0.018 0.000 0.980 201 D CB -0.734 40.064 40.800 -0.003 0.000 1.106 201 D HN 0.093 nan 8.370 nan 0.000 0.493 202 P HA -0.165 nan 4.420 nan 0.000 0.219 202 P C 1.312 178.571 177.300 -0.067 0.000 1.146 202 P CA 1.799 64.871 63.100 -0.047 0.000 0.808 202 P CB -0.090 31.589 31.700 -0.035 0.000 0.779 203 S N -1.493 114.175 115.700 -0.054 0.000 2.382 203 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 203 S C 1.954 176.475 174.600 -0.131 0.000 1.027 203 S CA 1.397 59.526 58.200 -0.118 0.000 0.991 203 S CB -1.654 61.496 63.200 -0.084 0.000 0.823 203 S HN -0.027 nan 8.310 nan 0.000 0.469 204 V N 2.273 122.175 119.914 -0.021 0.000 2.323 204 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 204 V C 2.593 178.593 176.094 -0.155 0.000 1.041 204 V CA 1.343 63.612 62.300 -0.051 0.000 1.025 204 V CB -0.675 31.144 31.823 -0.005 0.000 0.656 204 V HN 0.443 nan 8.190 nan 0.000 0.451 205 I N 1.428 121.918 120.570 -0.135 0.000 2.226 205 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 205 I C 2.811 178.829 176.117 -0.166 0.000 1.100 205 I CA 2.453 63.652 61.300 -0.168 0.000 1.374 205 I CB -1.688 36.231 38.000 -0.135 0.000 1.057 205 I HN 0.555 nan 8.210 nan 0.000 0.413 206 T N -0.599 113.870 114.554 -0.140 0.000 2.867 206 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 206 T C 2.068 176.686 174.700 -0.136 0.000 1.057 206 T CA 0.794 62.827 62.100 -0.111 0.000 1.136 206 T CB -0.703 68.114 68.868 -0.086 0.000 0.874 206 T HN 0.233 nan 8.240 nan 0.000 0.466 207 L N 0.743 121.804 121.223 -0.271 0.000 2.017 207 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 207 L C 3.067 179.759 176.870 -0.297 0.000 1.073 207 L CA 1.824 56.383 54.840 -0.467 0.000 0.745 207 L CB -0.600 40.853 42.059 -1.009 0.000 0.894 207 L HN 0.346 nan 8.230 nan 0.000 0.432 208 E N 0.045 120.104 120.200 -0.235 0.000 2.085 208 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 208 E C 1.846 178.545 176.600 0.165 0.000 0.994 208 E CA 1.333 57.738 56.400 0.007 0.000 0.801 208 E CB -0.163 29.417 29.700 -0.200 0.000 0.743 208 E HN 0.462 nan 8.360 nan 0.000 0.453 209 N N 0.017 118.742 118.700 0.041 0.000 2.396 209 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 209 N C 1.179 176.802 175.510 0.188 0.000 1.028 209 N CA 0.704 53.824 53.050 0.118 0.000 0.893 209 N CB 0.173 38.676 38.487 0.027 0.000 0.967 209 N HN -0.049 nan 8.380 nan 0.000 0.440 210 S N -0.700 115.117 115.700 0.195 0.000 2.540 210 S HA 0.043 4.512 4.470 -0.000 0.000 0.218 210 S C 1.143 175.939 174.600 0.326 0.000 0.977 210 S CA -0.673 57.646 58.200 0.198 0.000 0.918 210 S CB 0.181 63.457 63.200 0.127 0.000 0.806 210 S HN 0.450 nan 8.310 nan 0.000 0.496 211 W N 3.205 124.670 121.300 0.275 0.000 2.338 211 W HA -0.119 4.541 4.660 -0.000 0.000 0.304 211 W C 2.080 178.683 176.519 0.141 0.000 1.212 211 W CA 1.593 59.124 57.345 0.310 0.000 1.264 211 W CB -0.923 28.730 29.460 0.322 0.000 1.142 211 W HN 0.286 nan 8.180 nan 0.000 0.512 212 G N -0.076 108.772 108.800 0.081 0.000 2.404 212 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.215 212 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.215 212 G C 1.526 176.328 174.900 -0.164 0.000 1.174 212 G CA 1.197 46.193 45.100 -0.174 0.000 0.780 212 G HN 0.261 nan 8.290 nan 0.000 0.537 213 R N 0.212 120.680 120.500 -0.053 0.000 2.081 213 R HA 0.108 4.448 4.340 -0.000 0.000 0.235 213 R C 2.543 178.759 176.300 -0.140 0.000 1.131 213 R CA 1.038 57.088 56.100 -0.084 0.000 0.960 213 R CB -0.623 29.660 30.300 -0.030 0.000 0.856 213 R HN 0.392 nan 8.270 nan 0.000 0.436 214 L N -0.239 120.947 121.223 -0.062 0.000 2.046 214 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 214 L C 2.370 179.146 176.870 -0.156 0.000 1.077 214 L CA 1.609 56.420 54.840 -0.049 0.000 0.747 214 L CB -0.446 41.703 42.059 0.150 0.000 0.896 214 L HN 0.223 nan 8.230 nan 0.000 0.432 215 S N -0.743 114.805 115.700 -0.253 0.000 2.359 215 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 215 S C 2.002 176.440 174.600 -0.270 0.000 1.035 215 S CA 1.948 59.957 58.200 -0.320 0.000 1.018 215 S CB -0.374 62.494 63.200 -0.554 0.000 0.876 215 S HN 0.475 nan 8.310 nan 0.000 0.448 216 T N 2.346 116.738 114.554 -0.270 0.000 2.777 216 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 216 T C 2.159 176.687 174.700 -0.286 0.000 1.040 216 T CA 1.180 63.133 62.100 -0.245 0.000 1.141 216 T CB -0.530 68.216 68.868 -0.203 0.000 0.868 216 T HN 0.454 nan 8.240 nan 0.000 0.444 217 A N 1.110 123.684 122.820 -0.410 0.000 1.902 217 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 217 A C 2.295 179.516 177.584 -0.605 0.000 1.181 217 A CA 1.172 52.785 52.037 -0.707 0.000 0.623 217 A CB -0.788 17.427 19.000 -1.309 0.000 0.818 217 A HN 0.518 nan 8.150 nan 0.000 0.443 218 I N -0.751 119.612 120.570 -0.346 0.000 2.202 218 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 218 I C 2.753 178.846 176.117 -0.040 0.000 1.091 218 I CA 1.497 62.775 61.300 -0.037 0.000 1.368 218 I CB -0.372 37.660 38.000 0.052 0.000 1.058 218 I HN 0.416 nan 8.210 nan 0.000 0.410 219 Q N 0.303 120.040 119.800 -0.105 0.000 2.172 219 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 219 Q C 1.442 177.393 176.000 -0.081 0.000 0.964 219 Q CA 1.023 56.770 55.803 -0.094 0.000 0.855 219 Q CB 0.078 28.705 28.738 -0.185 0.000 0.918 219 Q HN 0.535 nan 8.270 nan 0.000 0.444 220 E N 0.674 120.807 120.200 -0.112 0.000 2.474 220 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 220 E C 0.237 176.809 176.600 -0.047 0.000 1.039 220 E CA -0.082 56.266 56.400 -0.086 0.000 0.881 220 E CB 0.536 30.169 29.700 -0.112 0.000 0.970 220 E HN 0.188 nan 8.360 nan 0.000 0.486 221 S N 0.759 116.445 115.700 -0.023 0.000 2.589 221 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 221 S C 0.143 174.777 174.600 0.056 0.000 1.342 221 S CA -0.520 57.707 58.200 0.044 0.000 1.005 221 S CB 0.570 63.835 63.200 0.109 0.000 0.909 221 S HN 0.006 nan 8.310 nan 0.000 0.555 222 N N 1.714 120.454 118.700 0.066 0.000 2.500 222 N HA 0.294 5.034 4.740 -0.000 0.000 0.236 222 N C -0.688 174.863 175.510 0.068 0.000 1.022 222 N CA -0.344 52.743 53.050 0.061 0.000 0.935 222 N CB 0.374 38.890 38.487 0.049 0.000 1.147 222 N HN 0.697 nan 8.380 nan 0.000 0.512 223 Q N 1.140 121.007 119.800 0.111 0.000 2.481 223 Q HA -0.279 4.061 4.340 -0.000 0.000 0.272 223 Q C 0.926 176.972 176.000 0.075 0.000 1.157 223 Q CA 0.785 56.687 55.803 0.165 0.000 0.935 223 Q CB -1.633 27.171 28.738 0.110 0.000 1.338 223 Q HN 0.998 nan 8.270 nan 0.000 0.494 224 G N -2.155 106.560 108.800 -0.142 0.000 2.238 224 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 224 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 224 G C 0.162 175.005 174.900 -0.095 0.000 0.996 224 G CA -0.169 44.690 45.100 -0.401 0.000 0.632 224 G HN 1.080 nan 8.290 nan 0.000 0.503 225 A N 1.176 123.999 122.820 0.006 0.000 2.309 225 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 225 A C 0.065 177.787 177.584 0.229 0.000 1.206 225 A CA -0.402 51.667 52.037 0.053 0.000 0.850 225 A CB 0.097 19.116 19.000 0.032 0.000 1.118 225 A HN 0.479 nan 8.150 nan 0.000 0.523 226 F N 1.583 121.531 119.950 -0.003 0.000 2.471 226 F HA 0.333 4.860 4.527 -0.000 0.000 0.353 226 F C 1.537 177.345 175.800 0.015 0.000 1.113 226 F CA -0.328 57.670 58.000 -0.003 0.000 1.262 226 F CB 0.655 39.655 39.000 0.000 0.000 1.146 226 F HN 0.705 nan 8.300 nan 0.000 0.578 227 A N 2.172 125.087 122.820 0.159 0.000 1.929 227 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 227 A C 0.785 178.431 177.584 0.103 0.000 1.176 227 A CA 1.340 53.432 52.037 0.092 0.000 0.628 227 A CB -0.471 18.548 19.000 0.032 0.000 0.816 227 A HN 0.615 nan 8.150 nan 0.000 0.444 228 S N -0.455 115.309 115.700 0.106 0.000 2.538 228 S HA 0.646 5.116 4.470 -0.000 0.000 0.288 228 S C -3.139 171.548 174.600 0.145 0.000 1.108 228 S CA -1.634 56.626 58.200 0.100 0.000 0.971 228 S CB 2.155 65.378 63.200 0.038 0.000 1.041 228 S HN 0.135 nan 8.310 nan 0.000 0.483 229 P HA 0.386 nan 4.420 nan 0.000 0.272 229 P C -0.867 176.441 177.300 0.013 0.000 1.230 229 P CA -0.427 62.670 63.100 -0.005 0.000 0.788 229 P CB 0.475 32.007 31.700 -0.280 0.000 0.949 230 I N 1.775 122.365 120.570 0.032 0.000 2.433 230 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 230 I C 0.364 176.470 176.117 -0.019 0.000 1.001 230 I CA -0.855 60.468 61.300 0.038 0.000 1.119 230 I CB 1.714 39.793 38.000 0.131 0.000 1.289 230 I HN 0.125 nan 8.210 nan 0.000 0.438 231 Q N 6.899 126.690 119.800 -0.015 0.000 2.296 231 Q HA 0.566 4.906 4.340 -0.000 0.000 0.257 231 Q C -0.610 175.406 176.000 0.026 0.000 0.942 231 Q CA -0.259 55.537 55.803 -0.011 0.000 0.939 231 Q CB 2.183 30.911 28.738 -0.016 0.000 1.198 231 Q HN 0.570 nan 8.270 nan 0.000 0.429 232 L N 0.932 122.194 121.223 0.065 0.000 2.299 232 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 232 L C 0.250 177.143 176.870 0.038 0.000 1.012 232 L CA -0.971 53.892 54.840 0.038 0.000 0.816 232 L CB 1.192 43.266 42.059 0.026 0.000 1.355 232 L HN 0.420 nan 8.230 nan 0.000 0.457 233 Q N -0.050 119.737 119.800 -0.023 0.000 2.345 233 Q HA 0.488 4.828 4.340 -0.000 0.000 0.268 233 Q C -1.069 174.889 176.000 -0.070 0.000 1.054 233 Q CA -0.838 54.955 55.803 -0.017 0.000 0.835 233 Q CB 2.878 31.601 28.738 -0.026 0.000 1.339 233 Q HN 0.401 nan 8.270 nan 0.000 0.447 234 R N 0.424 120.906 120.500 -0.030 0.000 2.580 234 R HA 0.242 4.582 4.340 -0.000 0.000 0.267 234 R C 1.176 177.459 176.300 -0.030 0.000 1.125 234 R CA -0.255 55.813 56.100 -0.054 0.000 1.188 234 R CB 0.547 30.849 30.300 0.004 0.000 1.155 234 R HN 0.547 nan 8.270 nan 0.000 0.586 235 R N 0.886 121.381 120.500 -0.008 0.000 2.139 235 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 235 R C 1.330 177.631 176.300 0.001 0.000 1.145 235 R CA 1.834 57.940 56.100 0.010 0.000 0.976 235 R CB -0.328 29.987 30.300 0.026 0.000 0.866 235 R HN 0.582 nan 8.270 nan 0.000 0.449 236 N N -0.383 118.319 118.700 0.003 0.000 2.383 236 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 236 N C 0.921 176.432 175.510 0.001 0.000 1.141 236 N CA 0.871 53.922 53.050 0.003 0.000 0.851 236 N CB 0.691 39.182 38.487 0.007 0.000 0.976 236 N HN 0.285 nan 8.380 nan 0.000 0.465 237 G N -0.388 108.410 108.800 -0.002 0.000 2.176 237 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 237 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 237 G C 0.138 175.042 174.900 0.007 0.000 0.979 237 G CA 0.475 45.573 45.100 -0.003 0.000 0.641 237 G HN 0.874 nan 8.290 nan 0.000 0.530 238 S N -0.028 115.683 115.700 0.018 0.000 2.593 238 S HA 0.533 5.002 4.470 -0.000 0.000 0.269 238 S C 0.430 175.060 174.600 0.049 0.000 1.334 238 S CA 0.290 58.508 58.200 0.031 0.000 1.015 238 S CB 1.820 65.043 63.200 0.038 0.000 0.912 238 S HN 0.804 nan 8.310 nan 0.000 0.541 239 K N 0.669 121.098 120.400 0.049 0.000 2.326 239 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 239 K C -1.482 175.191 176.600 0.121 0.000 1.018 239 K CA -0.399 55.925 56.287 0.061 0.000 0.962 239 K CB 0.277 32.792 32.500 0.024 0.000 0.953 239 K HN 0.668 nan 8.250 nan 0.000 0.475 240 F N 2.657 122.577 119.950 -0.050 0.000 2.539 240 F HA 0.279 4.806 4.527 -0.000 0.000 0.328 240 F C -1.170 174.574 175.800 -0.092 0.000 1.148 240 F CA -0.406 57.560 58.000 -0.056 0.000 0.940 240 F CB 1.713 40.675 39.000 -0.064 0.000 1.194 240 F HN 0.453 nan 8.300 nan 0.000 0.438 241 S N 4.686 120.142 115.700 -0.406 0.000 2.499 241 S HA 0.578 5.048 4.470 -0.000 0.000 0.279 241 S C -0.642 173.571 174.600 -0.644 0.000 1.219 241 S CA -0.667 57.248 58.200 -0.474 0.000 1.062 241 S CB 1.490 64.363 63.200 -0.545 0.000 0.978 241 S HN 0.418 nan 8.310 nan 0.000 0.489 242 V N 4.295 123.941 119.914 -0.448 0.000 2.370 242 V HA 0.284 4.403 4.120 -0.000 0.000 0.283 242 V C -0.688 175.083 176.094 -0.538 0.000 1.023 242 V CA -0.364 61.745 62.300 -0.318 0.000 0.857 242 V CB 0.687 32.521 31.823 0.020 0.000 0.985 242 V HN 0.982 nan 8.190 nan 0.000 0.443 243 Y N 1.213 121.293 120.300 -0.367 0.000 2.445 243 Y HA 0.409 4.959 4.550 -0.000 0.000 0.247 243 Y C 0.814 176.261 175.900 -0.755 0.000 1.129 243 Y CA -0.306 57.560 58.100 -0.389 0.000 1.251 243 Y CB 0.898 39.224 38.460 -0.224 0.000 1.176 243 Y HN 0.580 nan 8.280 nan 0.000 0.522 244 D N -1.191 118.668 120.400 -0.902 0.000 2.717 244 D HA 0.062 4.702 4.640 -0.000 0.000 0.223 244 D C 0.298 176.212 176.300 -0.643 0.000 1.240 244 D CA -0.149 53.419 54.000 -0.720 0.000 0.801 244 D CB 2.914 43.550 40.800 -0.272 0.000 1.556 244 D HN -0.106 nan 8.370 nan 0.000 0.462 245 V N 3.062 122.769 119.914 -0.345 0.000 2.568 245 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 245 V C 2.251 178.320 176.094 -0.041 0.000 1.072 245 V CA 3.157 65.410 62.300 -0.078 0.000 1.084 245 V CB -0.424 31.357 31.823 -0.070 0.000 0.676 245 V HN 0.666 nan 8.190 nan 0.000 0.469 246 S N 0.172 115.832 115.700 -0.067 0.000 2.370 246 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 246 S C 1.940 176.555 174.600 0.025 0.000 1.033 246 S CA 1.961 60.159 58.200 -0.004 0.000 1.011 246 S CB -0.783 62.410 63.200 -0.012 0.000 0.852 246 S HN 0.554 nan 8.310 nan 0.000 0.457 247 I N 1.007 121.588 120.570 0.017 0.000 2.830 247 I HA 0.177 4.347 4.170 -0.000 0.000 0.263 247 I C 1.727 177.896 176.117 0.086 0.000 1.230 247 I CA 0.759 62.105 61.300 0.077 0.000 1.480 247 I CB -0.214 37.869 38.000 0.137 0.000 1.095 247 I HN 0.323 nan 8.210 nan 0.000 0.455 248 L N -0.849 120.422 121.223 0.080 0.000 2.529 248 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 248 L C 2.173 179.115 176.870 0.120 0.000 1.113 248 L CA 0.159 55.069 54.840 0.116 0.000 0.861 248 L CB -0.212 41.941 42.059 0.158 0.000 1.012 248 L HN 0.145 nan 8.230 nan 0.000 0.461 249 I N 1.096 121.725 120.570 0.098 0.000 2.208 249 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 249 I C -0.391 175.784 176.117 0.098 0.000 1.097 249 I CA 1.407 62.764 61.300 0.096 0.000 1.363 249 I CB -1.150 36.900 38.000 0.084 0.000 1.051 249 I HN 0.259 nan 8.210 nan 0.000 0.413 250 P HA 0.010 nan 4.420 nan 0.000 0.237 250 P C 1.360 178.746 177.300 0.143 0.000 1.178 250 P CA 1.213 64.375 63.100 0.104 0.000 0.766 250 P CB 0.125 31.881 31.700 0.093 0.000 0.876 251 I N -1.855 118.812 120.570 0.162 0.000 3.194 251 I HA 0.148 4.318 4.170 -0.000 0.000 0.271 251 I C 1.120 177.446 176.117 0.350 0.000 1.150 251 I CA -0.028 61.409 61.300 0.228 0.000 1.440 251 I CB 0.419 38.497 38.000 0.129 0.000 1.276 251 I HN -0.188 nan 8.210 nan 0.000 0.457 252 I N 0.717 121.454 120.570 0.279 0.000 2.377 252 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 252 I C 0.828 176.996 176.117 0.085 0.000 0.987 252 I CA -0.126 61.292 61.300 0.196 0.000 1.185 252 I CB 1.794 39.909 38.000 0.192 0.000 1.341 252 I HN 0.050 nan 8.210 nan 0.000 0.455 253 A N 7.368 130.192 122.820 0.006 0.000 2.035 253 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 253 A C 0.017 177.609 177.584 0.013 0.000 1.206 253 A CA 0.553 52.597 52.037 0.011 0.000 0.773 253 A CB 0.009 19.000 19.000 -0.014 0.000 0.878 253 A HN 0.618 nan 8.150 nan 0.000 0.469 254 L N -4.317 116.917 121.223 0.018 0.000 2.540 254 L HA 0.807 5.147 4.340 -0.000 0.000 0.256 254 L C -0.883 176.139 176.870 0.253 0.000 1.001 254 L CA -0.692 54.208 54.840 0.100 0.000 0.843 254 L CB 1.325 43.436 42.059 0.086 0.000 1.436 254 L HN 0.044 nan 8.230 nan 0.000 0.410 255 M N 1.383 121.079 119.600 0.159 0.000 2.602 255 M HA 0.620 5.100 4.480 -0.000 0.000 0.312 255 M C -0.560 175.688 176.300 -0.086 0.000 1.181 255 M CA -1.132 54.146 55.300 -0.036 0.000 0.910 255 M CB 2.557 35.077 32.600 -0.133 0.000 1.723 255 M HN 0.587 nan 8.290 nan 0.000 0.459 256 V N 2.411 122.000 119.914 -0.542 0.000 2.715 256 V HA 0.077 4.197 4.120 -0.000 0.000 0.299 256 V C -1.017 174.976 176.094 -0.169 0.000 1.054 256 V CA -0.038 62.063 62.300 -0.331 0.000 1.077 256 V CB 0.649 32.117 31.823 -0.593 0.000 0.972 256 V HN 0.685 nan 8.190 nan 0.000 0.484 257 Y N 7.434 127.652 120.300 -0.137 0.000 2.544 257 Y HA 0.292 4.842 4.550 -0.000 0.000 0.330 257 Y C 1.212 177.038 175.900 -0.125 0.000 1.136 257 Y CA 0.249 58.284 58.100 -0.109 0.000 1.417 257 Y CB 0.451 38.868 38.460 -0.072 0.000 1.229 257 Y HN 0.670 nan 8.280 nan 0.000 0.532 258 R N 3.782 124.026 120.500 -0.426 0.000 2.492 258 R HA 0.213 4.553 4.340 -0.000 0.000 0.219 258 R C -0.509 175.604 176.300 -0.313 0.000 0.886 258 R CA 0.863 56.804 56.100 -0.265 0.000 1.003 258 R CB -0.227 29.925 30.300 -0.246 0.000 1.345 258 R HN 0.715 nan 8.270 nan 0.000 0.631 259 C N -1.939 117.001 119.300 -0.601 0.000 3.312 259 C HA 0.831 5.291 4.460 -0.000 0.000 0.332 259 C C -0.168 174.492 174.990 -0.550 0.000 1.340 259 C CA -1.615 57.166 59.018 -0.396 0.000 1.265 259 C CB 1.018 28.636 27.740 -0.204 0.000 1.563 259 C HN 0.316 nan 8.230 nan 0.000 0.471 260 A N 2.271 125.000 122.820 -0.153 0.000 2.445 260 A HA 0.663 4.983 4.320 -0.000 0.000 0.242 260 A C -1.985 175.552 177.584 -0.079 0.000 1.075 260 A CA -0.456 51.563 52.037 -0.030 0.000 0.777 260 A CB -0.493 18.550 19.000 0.073 0.000 1.013 260 A HN 0.858 nan 8.150 nan 0.000 0.493 261 P HA 0.256 nan 4.420 nan 0.000 0.271 261 P C -2.417 174.872 177.300 -0.017 0.000 1.216 261 P CA -0.891 62.185 63.100 -0.040 0.000 0.776 261 P CB -0.144 31.541 31.700 -0.025 0.000 0.881 262 P HA 0.251 nan 4.420 nan 0.000 0.272 262 P C -2.384 174.917 177.300 0.001 0.000 1.240 262 P CA -1.150 61.950 63.100 -0.000 0.000 0.791 262 P CB -1.187 30.519 31.700 0.011 0.000 0.978 263 P HA 0.030 nan 4.420 nan 0.000 0.267 263 P C 1.068 178.370 177.300 0.003 0.000 1.201 263 P CA 0.199 63.301 63.100 0.003 0.000 0.775 263 P CB 0.062 31.765 31.700 0.004 0.000 0.854 264 S N 0.506 116.206 115.700 -0.001 0.000 2.365 264 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 264 S C 0.785 175.392 174.600 0.012 0.000 1.039 264 S CA 1.615 59.814 58.200 -0.003 0.000 1.033 264 S CB -0.835 62.363 63.200 -0.004 0.000 0.887 264 S HN 0.633 nan 8.310 nan 0.000 0.447 265 S N 1.441 117.149 115.700 0.015 0.000 3.550 265 S HA -0.132 4.338 4.470 -0.000 0.000 0.372 265 S C -0.017 174.612 174.600 0.048 0.000 0.966 265 S CA 0.228 58.444 58.200 0.027 0.000 1.229 265 S CB -1.075 62.144 63.200 0.031 0.000 0.917 265 S HN 0.441 nan 8.310 nan 0.000 0.496 266 Q N -0.234 119.592 119.800 0.043 0.000 2.354 266 Q HA 0.473 4.813 4.340 -0.000 0.000 0.244 266 Q C 0.533 176.599 176.000 0.110 0.000 0.969 266 Q CA -0.317 55.533 55.803 0.077 0.000 0.885 266 Q CB 0.426 29.198 28.738 0.056 0.000 1.241 266 Q HN 0.449 nan 8.270 nan 0.000 0.461 267 F N 0.000 119.953 119.950 0.005 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.003 58.000 0.005 0.000 1.383 267 F CB 0.000 39.004 39.000 0.006 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574