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 3dfi_1_A DATA FIRST_RESID 6 DATA SEQUENCE DRTRILAISP HLDDAVLSVG ASLAQAEQDG GKVTVFTVFA GSAAPPYSPA DATA SEQUENCE AERFHARWGL SPTEDAPLRR RNEDIAALDQ LGAGHRHGRF LDAIYRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXN NHDLVAAIRE DIESMIAECD PTLVLTCVAI DATA SEQUENCE GKHPDHKATR DATLLAARER GIPLRLWQDL PYAAYSQDLA ELPDGLRLGS DATA SEQUENCE PELSFVDEEA RTRKFQAMKH YATQLSVLDG PNKNLFAKLD EHARNAAPDG DATA SEQUENCE GYNETTWPVI RYAAE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.319 176.300 0.032 0.000 2.045 6 D CA 0.000 54.017 54.000 0.028 0.000 0.868 6 D CB 0.000 40.814 40.800 0.023 0.000 0.688 7 R N 1.714 122.233 120.500 0.032 0.000 2.391 7 R HA 0.162 4.497 4.340 -0.007 0.000 0.249 7 R C 1.342 177.660 176.300 0.030 0.000 0.957 7 R CA -0.008 56.113 56.100 0.035 0.000 1.093 7 R CB 0.264 30.586 30.300 0.037 0.000 1.156 7 R HN 0.285 nan 8.270 nan 0.000 0.526 8 T N 1.225 115.794 114.554 0.025 0.000 2.635 8 T HA -0.145 4.201 4.350 -0.007 0.000 0.267 8 T C 0.819 175.531 174.700 0.021 0.000 1.040 8 T CA 1.440 63.552 62.100 0.020 0.000 1.156 8 T CB 0.023 68.901 68.868 0.016 0.000 0.863 8 T HN 0.277 nan 8.240 nan 0.000 0.430 9 R N 0.512 121.025 120.500 0.023 0.000 2.467 9 R HA 0.496 4.832 4.340 -0.007 0.000 0.299 9 R C -1.281 175.039 176.300 0.034 0.000 1.120 9 R CA -0.256 55.858 56.100 0.024 0.000 0.940 9 R CB 1.269 31.578 30.300 0.015 0.000 1.161 9 R HN 0.273 nan 8.270 nan 0.000 0.506 10 I N 3.801 124.398 120.570 0.045 0.000 2.331 10 I HA 0.216 4.382 4.170 -0.007 0.000 0.292 10 I C -0.484 175.677 176.117 0.073 0.000 0.998 10 I CA -0.927 60.411 61.300 0.063 0.000 1.267 10 I CB 1.334 39.379 38.000 0.075 0.000 1.386 10 I HN 0.274 nan 8.210 nan 0.000 0.476 11 L N 7.527 128.799 121.223 0.081 0.000 2.294 11 L HA 0.661 4.996 4.340 -0.007 0.000 0.283 11 L C -0.074 176.888 176.870 0.153 0.000 1.015 11 L CA -0.209 54.691 54.840 0.100 0.000 0.831 11 L CB 0.960 43.056 42.059 0.061 0.000 1.217 11 L HN 0.655 nan 8.230 nan 0.000 0.420 12 A N 6.352 129.294 122.820 0.204 0.000 2.290 12 A HA 0.695 5.011 4.320 -0.007 0.000 0.310 12 A C -0.549 177.227 177.584 0.320 0.000 1.202 12 A CA -0.545 51.677 52.037 0.307 0.000 0.837 12 A CB 0.347 19.546 19.000 0.330 0.000 1.139 12 A HN 0.564 nan 8.150 nan 0.000 0.509 13 I N 2.731 123.478 120.570 0.296 0.000 2.337 13 I HA 0.227 4.392 4.170 -0.007 0.000 0.285 13 I C 0.585 176.831 176.117 0.216 0.000 1.041 13 I CA 0.145 61.591 61.300 0.243 0.000 1.199 13 I CB 0.539 38.629 38.000 0.151 0.000 1.370 13 I HN 0.540 nan 8.210 nan 0.000 0.470 14 S N 8.025 123.864 115.700 0.233 0.000 2.499 14 S HA 0.424 4.890 4.470 -0.007 0.000 0.279 14 S C -1.506 173.099 174.600 0.008 0.000 1.219 14 S CA -1.306 57.030 58.200 0.227 0.000 1.062 14 S CB 1.491 64.814 63.200 0.206 0.000 0.978 14 S HN 0.298 nan 8.310 nan 0.000 0.489 15 P HA -0.009 nan 4.420 nan 0.000 0.214 15 P C -0.467 176.713 177.300 -0.200 0.000 1.163 15 P CA 1.438 64.385 63.100 -0.255 0.000 0.883 15 P CB 0.088 31.382 31.700 -0.677 0.000 0.788 16 H N -3.027 116.077 119.070 0.055 0.000 2.797 16 H HA 0.422 4.973 4.556 -0.008 0.000 0.362 16 H C -0.338 174.988 175.328 -0.003 0.000 1.183 16 H CA -1.194 54.882 56.048 0.047 0.000 1.197 16 H CB 0.722 30.478 29.762 -0.011 0.000 1.835 16 H HN -0.229 nan 8.280 nan 0.000 0.567 17 L N 2.598 123.893 121.223 0.120 0.000 2.462 17 L HA 0.125 4.460 4.340 -0.007 0.000 0.283 17 L C -0.220 176.516 176.870 -0.223 0.000 1.166 17 L CA 0.466 55.331 54.840 0.041 0.000 0.964 17 L CB -0.410 41.691 42.059 0.071 0.000 1.294 17 L HN 0.886 nan 8.230 nan 0.000 0.449 18 D N -1.425 118.704 120.400 -0.452 0.000 4.346 18 D HA -0.192 4.443 4.640 -0.007 0.000 0.192 18 D C 0.720 176.778 176.300 -0.404 0.000 0.394 18 D CA 0.050 53.438 54.000 -1.020 0.000 0.626 18 D CB -0.651 39.591 40.800 -0.930 0.000 1.619 18 D HN 0.244 nan 8.370 nan 0.000 0.104 19 D N 1.623 121.964 120.400 -0.099 0.000 2.097 19 D HA -0.029 4.607 4.640 -0.007 0.000 0.195 19 D C 2.153 178.410 176.300 -0.071 0.000 0.989 19 D CA 2.349 56.391 54.000 0.070 0.000 0.827 19 D CB -0.276 40.657 40.800 0.222 0.000 0.966 19 D HN 0.489 nan 8.370 nan 0.000 0.456 20 A N 0.893 123.652 122.820 -0.101 0.000 1.883 20 A HA -0.158 4.158 4.320 -0.007 0.000 0.217 20 A C 2.607 179.980 177.584 -0.352 0.000 1.186 20 A CA 1.434 53.218 52.037 -0.423 0.000 0.624 20 A CB -0.858 18.076 19.000 -0.111 0.000 0.822 20 A HN 0.148 nan 8.150 nan 0.000 0.444 21 V N -0.052 119.787 119.914 -0.126 0.000 2.343 21 V HA -0.244 3.872 4.120 -0.007 0.000 0.247 21 V C 2.557 178.622 176.094 -0.047 0.000 1.051 21 V CA 1.922 64.216 62.300 -0.009 0.000 1.036 21 V CB -0.707 31.248 31.823 0.220 0.000 0.654 21 V HN 0.561 nan 8.190 nan 0.000 0.451 22 L N -0.451 120.706 121.223 -0.110 0.000 2.083 22 L HA -0.136 4.200 4.340 -0.007 0.000 0.209 22 L C 2.415 179.221 176.870 -0.106 0.000 1.083 22 L CA 1.663 56.448 54.840 -0.092 0.000 0.752 22 L CB -0.331 41.651 42.059 -0.129 0.000 0.899 22 L HN 0.331 nan 8.230 nan 0.000 0.433 23 S N -1.893 113.647 115.700 -0.267 0.000 2.460 23 S HA 0.002 4.467 4.470 -0.007 0.000 0.226 23 S C 1.271 175.647 174.600 -0.373 0.000 1.057 23 S CA 0.483 58.467 58.200 -0.360 0.000 0.948 23 S CB 0.711 63.477 63.200 -0.724 0.000 0.822 23 S HN 0.218 nan 8.310 nan 0.000 0.512 24 V N 1.823 121.439 119.914 -0.497 0.000 3.253 24 V HA 0.406 4.522 4.120 -0.007 0.000 0.320 24 V C 1.524 177.547 176.094 -0.118 0.000 1.442 24 V CA 0.558 62.686 62.300 -0.287 0.000 1.097 24 V CB -0.144 31.472 31.823 -0.344 0.000 1.008 24 V HN 0.448 nan 8.190 nan 0.000 0.463 25 G N 0.827 109.587 108.800 -0.068 0.000 2.469 25 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.219 25 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.219 25 G C 1.615 176.544 174.900 0.049 0.000 1.150 25 G CA 1.210 46.319 45.100 0.015 0.000 0.763 25 G HN 0.768 nan 8.290 nan 0.000 0.561 26 A N 0.518 123.392 122.820 0.089 0.000 1.930 26 A HA 0.063 4.379 4.320 -0.007 0.000 0.217 26 A C 2.701 180.325 177.584 0.067 0.000 1.175 26 A CA 2.173 54.264 52.037 0.090 0.000 0.627 26 A CB -0.520 18.599 19.000 0.198 0.000 0.815 26 A HN 0.312 nan 8.150 nan 0.000 0.443 27 S N -0.095 115.636 115.700 0.052 0.000 2.402 27 S HA -0.045 4.421 4.470 -0.007 0.000 0.229 27 S C 1.795 176.416 174.600 0.034 0.000 1.021 27 S CA 1.255 59.475 58.200 0.034 0.000 0.974 27 S CB -0.395 62.816 63.200 0.017 0.000 0.800 27 S HN 0.513 nan 8.310 nan 0.000 0.484 28 L N 1.109 122.349 121.223 0.028 0.000 2.027 28 L HA -0.098 4.238 4.340 -0.007 0.000 0.206 28 L C 2.867 179.758 176.870 0.036 0.000 1.074 28 L CA 1.206 56.066 54.840 0.034 0.000 0.745 28 L CB -0.829 41.248 42.059 0.030 0.000 0.898 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 A N -0.194 122.646 122.820 0.034 0.000 1.883 29 A HA -0.316 3.999 4.320 -0.007 0.000 0.217 29 A C 2.213 179.812 177.584 0.025 0.000 1.186 29 A CA 2.160 54.214 52.037 0.028 0.000 0.624 29 A CB -0.608 18.405 19.000 0.021 0.000 0.822 29 A HN 0.420 nan 8.150 nan 0.000 0.444 30 Q N -0.364 119.454 119.800 0.030 0.000 2.119 30 Q HA 0.015 4.351 4.340 -0.007 0.000 0.201 30 Q C 2.012 178.030 176.000 0.030 0.000 0.972 30 Q CA 1.938 57.760 55.803 0.030 0.000 0.847 30 Q CB -0.562 28.200 28.738 0.040 0.000 0.903 30 Q HN 0.571 nan 8.270 nan 0.000 0.433 31 A N 0.475 123.315 122.820 0.033 0.000 1.902 31 A HA -0.201 4.114 4.320 -0.007 0.000 0.217 31 A C 2.081 179.682 177.584 0.028 0.000 1.181 31 A CA 1.641 53.698 52.037 0.032 0.000 0.623 31 A CB -0.712 18.311 19.000 0.038 0.000 0.818 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 E N 0.019 120.236 120.200 0.027 0.000 2.072 32 E HA -0.226 4.120 4.350 -0.007 0.000 0.191 32 E C 2.102 178.713 176.600 0.018 0.000 0.985 32 E CA 1.493 57.906 56.400 0.023 0.000 0.801 32 E CB -0.217 29.497 29.700 0.024 0.000 0.750 32 E HN 0.770 nan 8.360 nan 0.000 0.452 33 Q N 0.145 119.955 119.800 0.017 0.000 2.170 33 Q HA -0.146 4.189 4.340 -0.007 0.000 0.203 33 Q C 1.432 177.440 176.000 0.013 0.000 0.976 33 Q CA 1.458 57.269 55.803 0.012 0.000 0.858 33 Q CB 0.065 28.809 28.738 0.011 0.000 0.907 33 Q HN 0.206 nan 8.270 nan 0.000 0.433 34 D N -1.475 118.934 120.400 0.016 0.000 2.355 34 D HA 0.049 4.684 4.640 -0.007 0.000 0.218 34 D C 0.944 177.253 176.300 0.014 0.000 1.004 34 D CA 0.988 54.997 54.000 0.016 0.000 0.880 34 D CB 0.637 41.449 40.800 0.020 0.000 0.911 34 D HN 0.417 nan 8.370 nan 0.000 0.528 35 G N -0.247 108.561 108.800 0.014 0.000 2.184 35 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.206 35 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.206 35 G C 0.737 175.645 174.900 0.014 0.000 0.995 35 G CA -0.101 45.007 45.100 0.013 0.000 0.651 35 G HN 0.583 nan 8.290 nan 0.000 0.511 36 G N -0.451 108.360 108.800 0.018 0.000 2.580 36 G HA2 0.550 4.505 3.960 -0.007 0.000 0.278 36 G HA3 0.550 4.505 3.960 -0.007 0.000 0.278 36 G C -0.221 174.691 174.900 0.021 0.000 1.212 36 G CA 0.065 45.178 45.100 0.021 0.000 0.939 36 G HN 0.476 nan 8.290 nan 0.000 0.513 37 K N -0.593 119.820 120.400 0.022 0.000 2.323 37 K HA 0.561 4.877 4.320 -0.007 0.000 0.259 37 K C -1.281 175.337 176.600 0.031 0.000 0.947 37 K CA -0.554 55.746 56.287 0.022 0.000 0.819 37 K CB 1.884 34.392 32.500 0.015 0.000 1.109 37 K HN 0.214 nan 8.250 nan 0.000 0.429 38 V N 2.946 122.881 119.914 0.035 0.000 2.540 38 V HA 0.443 4.558 4.120 -0.007 0.000 0.302 38 V C -0.661 175.464 176.094 0.052 0.000 1.035 38 V CA -0.699 61.631 62.300 0.050 0.000 0.873 38 V CB 1.984 33.840 31.823 0.055 0.000 0.992 38 V HN 0.857 nan 8.190 nan 0.000 0.428 39 T N 3.675 118.269 114.554 0.067 0.000 2.848 39 T HA 0.568 4.914 4.350 -0.007 0.000 0.285 39 T C -0.647 174.130 174.700 0.129 0.000 0.995 39 T CA -0.425 61.722 62.100 0.077 0.000 0.970 39 T CB 1.804 70.704 68.868 0.053 0.000 0.976 39 T HN 0.333 nan 8.240 nan 0.000 0.441 40 V N 4.124 124.131 119.914 0.154 0.000 2.384 40 V HA 0.495 4.611 4.120 -0.007 0.000 0.287 40 V C -0.671 175.579 176.094 0.260 0.000 1.020 40 V CA -0.913 61.510 62.300 0.205 0.000 0.850 40 V CB 0.937 32.870 31.823 0.184 0.000 0.987 40 V HN 0.875 nan 8.190 nan 0.000 0.436 41 F N 4.060 124.085 119.950 0.125 0.000 2.411 41 F HA 0.593 5.115 4.527 -0.008 0.000 0.352 41 F C 0.396 176.289 175.800 0.155 0.000 1.123 41 F CA -0.022 58.051 58.000 0.122 0.000 1.044 41 F CB 1.346 40.393 39.000 0.078 0.000 1.135 41 F HN 0.451 nan 8.300 nan 0.000 0.461 42 T N 6.385 120.720 114.554 -0.365 0.000 2.771 42 T HA 0.243 4.589 4.350 -0.007 0.000 0.281 42 T C 1.025 175.339 174.700 -0.642 0.000 0.982 42 T CA -0.621 61.295 62.100 -0.306 0.000 0.978 42 T CB 1.776 70.645 68.868 0.000 0.000 0.930 42 T HN 0.514 nan 8.240 nan 0.000 0.447 43 V N 2.338 121.966 119.914 -0.476 0.000 2.283 43 V HA 0.002 4.118 4.120 -0.007 0.000 0.243 43 V C 0.797 176.679 176.094 -0.354 0.000 1.039 43 V CA 1.425 63.436 62.300 -0.483 0.000 1.016 43 V CB -0.373 31.160 31.823 -0.484 0.000 0.650 43 V HN 0.826 nan 8.190 nan 0.000 0.449 44 F N 0.645 120.584 119.950 -0.018 0.000 2.606 44 F HA 0.552 5.074 4.527 -0.008 0.000 0.347 44 F C 0.838 176.692 175.800 0.089 0.000 1.207 44 F CA 0.292 58.359 58.000 0.111 0.000 1.306 44 F CB -0.035 39.056 39.000 0.152 0.000 1.657 44 F HN 0.037 nan 8.300 nan 0.000 0.606 45 A N 0.727 123.605 122.820 0.096 0.000 2.589 45 A HA 0.513 4.829 4.320 -0.007 0.000 0.283 45 A C 1.187 178.784 177.584 0.021 0.000 1.187 45 A CA -0.144 51.902 52.037 0.014 0.000 0.957 45 A CB -0.529 18.404 19.000 -0.112 0.000 1.175 45 A HN 0.539 nan 8.150 nan 0.000 0.532 46 G N -0.159 108.685 108.800 0.072 0.000 2.636 46 G HA2 0.394 4.349 3.960 -0.007 0.000 0.246 46 G HA3 0.394 4.349 3.960 -0.007 0.000 0.246 46 G C 0.062 174.973 174.900 0.017 0.000 1.216 46 G CA 0.032 45.152 45.100 0.033 0.000 0.854 46 G HN 0.225 nan 8.290 nan 0.000 0.572 47 S N -0.649 115.044 115.700 -0.012 0.000 2.562 47 S HA 0.620 5.085 4.470 -0.007 0.000 0.275 47 S C 0.241 174.800 174.600 -0.070 0.000 1.281 47 S CA 0.140 58.321 58.200 -0.032 0.000 1.045 47 S CB 1.307 64.495 63.200 -0.020 0.000 0.962 47 S HN 1.267 nan 8.310 nan 0.000 0.503 48 A N 1.995 124.752 122.820 -0.104 0.000 2.485 48 A HA 0.708 5.024 4.320 -0.007 0.000 0.285 48 A C -0.393 177.181 177.584 -0.017 0.000 1.045 48 A CA -0.550 51.420 52.037 -0.111 0.000 0.792 48 A CB 0.648 19.471 19.000 -0.295 0.000 1.307 48 A HN 0.947 nan 8.150 nan 0.000 0.406 49 A N 3.256 126.025 122.820 -0.085 0.000 2.252 49 A HA 0.931 5.246 4.320 -0.007 0.000 0.305 49 A C -2.606 174.678 177.584 -0.499 0.000 1.097 49 A CA -1.696 50.256 52.037 -0.143 0.000 0.849 49 A CB -0.151 18.789 19.000 -0.100 0.000 1.142 49 A HN 0.531 nan 8.150 nan 0.000 0.499 50 P HA 0.338 nan 4.420 nan 0.000 0.272 50 P C -2.399 174.671 177.300 -0.383 0.000 1.223 50 P CA -0.606 62.047 63.100 -0.745 0.000 0.784 50 P CB -0.292 31.238 31.700 -0.285 0.000 0.923 51 P HA 0.336 nan 4.420 nan 0.000 0.282 51 P C -1.253 175.847 177.300 -0.333 0.000 1.259 51 P CA -0.281 62.653 63.100 -0.277 0.000 0.826 51 P CB 0.586 32.230 31.700 -0.093 0.000 1.064 52 Y N -1.016 119.340 120.300 0.094 0.000 2.602 52 Y HA 0.412 4.958 4.550 -0.008 0.000 0.330 52 Y C 1.338 177.276 175.900 0.063 0.000 1.114 52 Y CA -0.720 57.447 58.100 0.112 0.000 1.182 52 Y CB 0.827 39.398 38.460 0.184 0.000 1.305 52 Y HN 0.333 nan 8.280 nan 0.000 0.502 53 S N 0.606 116.455 115.700 0.248 0.000 2.592 53 S HA 0.188 4.653 4.470 -0.007 0.000 0.271 53 S C -2.137 172.504 174.600 0.067 0.000 1.326 53 S CA -1.002 57.268 58.200 0.118 0.000 1.024 53 S CB 1.231 64.483 63.200 0.087 0.000 0.921 53 S HN 0.420 nan 8.310 nan 0.000 0.527 54 P HA -0.119 nan 4.420 nan 0.000 0.216 54 P C 1.544 178.821 177.300 -0.038 0.000 1.150 54 P CA 2.018 65.118 63.100 0.001 0.000 0.843 54 P CB -0.251 31.448 31.700 -0.001 0.000 0.787 55 A N -0.464 122.335 122.820 -0.034 0.000 2.019 55 A HA -0.073 4.242 4.320 -0.007 0.000 0.219 55 A C 2.254 179.780 177.584 -0.096 0.000 1.164 55 A CA 1.995 54.005 52.037 -0.045 0.000 0.644 55 A CB -1.366 17.614 19.000 -0.033 0.000 0.805 55 A HN 0.234 nan 8.150 nan 0.000 0.449 56 A N -0.800 121.911 122.820 -0.183 0.000 1.943 56 A HA 0.079 4.395 4.320 -0.007 0.000 0.213 56 A C 1.847 179.002 177.584 -0.715 0.000 1.181 56 A CA 1.401 53.151 52.037 -0.479 0.000 0.653 56 A CB -0.300 18.503 19.000 -0.327 0.000 0.833 56 A HN 0.475 nan 8.150 nan 0.000 0.451 57 E N -0.201 119.812 120.200 -0.312 0.000 2.160 57 E HA -0.160 4.185 4.350 -0.007 0.000 0.195 57 E C 2.221 178.717 176.600 -0.174 0.000 0.991 57 E CA 0.960 57.264 56.400 -0.159 0.000 0.810 57 E CB -0.072 29.625 29.700 -0.005 0.000 0.742 57 E HN 0.421 nan 8.360 nan 0.000 0.466 58 R N -0.803 119.579 120.500 -0.196 0.000 2.073 58 R HA -0.064 4.272 4.340 -0.007 0.000 0.229 58 R C 1.927 178.016 176.300 -0.352 0.000 1.120 58 R CA 1.023 56.993 56.100 -0.216 0.000 0.967 58 R CB -0.364 29.822 30.300 -0.190 0.000 0.862 58 R HN 0.268 nan 8.270 nan 0.000 0.436 59 F N 0.013 119.635 119.950 -0.547 0.000 2.186 59 F HA -0.134 4.388 4.527 -0.008 0.000 0.299 59 F C 2.244 177.403 175.800 -1.069 0.000 1.090 59 F CA 1.569 59.064 58.000 -0.842 0.000 1.307 59 F CB -0.187 38.241 39.000 -0.953 0.000 1.019 59 F HN 0.248 nan 8.300 nan 0.000 0.489 60 H N -1.334 117.411 119.070 -0.542 0.000 2.326 60 H HA -0.079 4.473 4.556 -0.007 0.000 0.301 60 H C 2.390 177.630 175.328 -0.147 0.000 1.081 60 H CA 0.574 56.434 56.048 -0.313 0.000 1.334 60 H CB -0.287 29.390 29.762 -0.142 0.000 1.385 60 H HN 0.260 nan 8.280 nan 0.000 0.504 61 A N 1.415 124.223 122.820 -0.020 0.000 1.917 61 A HA -0.247 4.069 4.320 -0.007 0.000 0.219 61 A C 2.236 179.795 177.584 -0.041 0.000 1.182 61 A CA 1.684 53.711 52.037 -0.018 0.000 0.633 61 A CB -0.567 18.405 19.000 -0.047 0.000 0.819 61 A HN 0.317 nan 8.150 nan 0.000 0.448 62 R N -1.663 118.742 120.500 -0.159 0.000 2.148 62 R HA -0.146 4.190 4.340 -0.007 0.000 0.227 62 R C 1.350 177.701 176.300 0.085 0.000 1.103 62 R CA 1.247 57.269 56.100 -0.130 0.000 0.983 62 R CB -0.154 29.963 30.300 -0.306 0.000 0.874 62 R HN 0.770 nan 8.270 nan 0.000 0.451 63 W N -0.637 120.688 121.300 0.043 0.000 3.139 63 W HA 0.282 4.937 4.660 -0.008 0.000 0.260 63 W C 1.091 177.633 176.519 0.039 0.000 1.312 63 W CA 0.815 58.190 57.345 0.051 0.000 1.606 63 W CB -0.184 29.325 29.460 0.081 0.000 1.118 63 W HN 0.327 nan 8.180 nan 0.000 0.675 64 G N 0.467 109.399 108.800 0.220 0.000 2.131 64 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.223 64 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.223 64 G C -0.112 174.868 174.900 0.132 0.000 0.990 64 G CA -0.309 44.874 45.100 0.140 0.000 0.671 64 G HN 0.123 nan 8.290 nan 0.000 0.521 65 L N 0.503 121.823 121.223 0.163 0.000 2.343 65 L HA 0.772 5.108 4.340 -0.007 0.000 0.275 65 L C 1.034 177.976 176.870 0.120 0.000 1.056 65 L CA -0.027 54.895 54.840 0.137 0.000 0.804 65 L CB 1.557 43.703 42.059 0.144 0.000 1.203 65 L HN 0.320 nan 8.230 nan 0.000 0.440 66 S N 2.371 118.135 115.700 0.106 0.000 2.646 66 S HA 0.501 4.967 4.470 -0.007 0.000 0.276 66 S C -1.623 173.061 174.600 0.140 0.000 1.222 66 S CA -1.710 56.551 58.200 0.102 0.000 1.014 66 S CB 0.517 63.763 63.200 0.078 0.000 0.991 66 S HN 0.424 nan 8.310 nan 0.000 0.533 67 P HA -0.139 nan 4.420 nan 0.000 0.217 67 P C 1.466 178.880 177.300 0.191 0.000 1.151 67 P CA 2.212 65.423 63.100 0.186 0.000 0.849 67 P CB -0.087 31.687 31.700 0.124 0.000 0.787 68 T N -4.615 110.013 114.554 0.124 0.000 3.129 68 T HA 0.072 4.418 4.350 -0.007 0.000 0.251 68 T C 0.525 175.287 174.700 0.104 0.000 1.117 68 T CA -0.027 62.127 62.100 0.090 0.000 1.034 68 T CB -0.577 68.323 68.868 0.053 0.000 0.968 68 T HN 0.150 nan 8.240 nan 0.000 0.526 69 E N 2.259 122.541 120.200 0.138 0.000 2.313 69 E HA 0.162 4.508 4.350 -0.007 0.000 0.276 69 E C -0.683 176.021 176.600 0.174 0.000 1.031 69 E CA -0.600 55.871 56.400 0.119 0.000 0.857 69 E CB 0.627 30.381 29.700 0.090 0.000 1.040 69 E HN 0.192 nan 8.360 nan 0.000 0.408 70 D N 2.649 123.124 120.400 0.125 0.000 2.359 70 D HA 0.070 4.705 4.640 -0.007 0.000 0.250 70 D C 0.483 176.834 176.300 0.086 0.000 1.264 70 D CA 0.009 54.098 54.000 0.148 0.000 0.911 70 D CB 0.990 41.835 40.800 0.076 0.000 1.056 70 D HN 0.534 nan 8.370 nan 0.000 0.499 71 A N 6.271 129.112 122.820 0.036 0.000 1.855 71 A HA -0.036 4.280 4.320 -0.007 0.000 0.215 71 A C -0.499 177.105 177.584 0.032 0.000 1.191 71 A CA 0.782 52.771 52.037 -0.080 0.000 0.613 71 A CB -1.103 17.596 19.000 -0.501 0.000 0.829 71 A HN 0.464 nan 8.150 nan 0.000 0.442 72 P HA -0.146 nan 4.420 nan 0.000 0.216 72 P C 1.648 178.948 177.300 0.000 0.000 1.150 72 P CA 0.885 64.016 63.100 0.051 0.000 0.837 72 P CB -0.088 31.620 31.700 0.014 0.000 0.786 73 L N 0.042 121.270 121.223 0.008 0.000 1.989 73 L HA -0.155 4.180 4.340 -0.007 0.000 0.211 73 L C 2.536 179.400 176.870 -0.010 0.000 1.071 73 L CA 1.952 56.792 54.840 -0.001 0.000 0.749 73 L CB -1.166 40.902 42.059 0.015 0.000 0.890 73 L HN -0.266 nan 8.230 nan 0.000 0.431 74 R N -0.241 120.259 120.500 -0.000 0.000 2.134 74 R HA -0.211 4.124 4.340 -0.007 0.000 0.248 74 R C 2.430 178.712 176.300 -0.030 0.000 1.143 74 R CA 2.144 58.240 56.100 -0.008 0.000 0.957 74 R CB -0.354 29.950 30.300 0.007 0.000 0.867 74 R HN 0.399 nan 8.270 nan 0.000 0.441 75 R N -0.551 119.926 120.500 -0.038 0.000 2.092 75 R HA -0.017 4.319 4.340 -0.007 0.000 0.231 75 R C 2.481 178.748 176.300 -0.055 0.000 1.119 75 R CA 1.547 57.619 56.100 -0.047 0.000 0.970 75 R CB -0.240 30.018 30.300 -0.069 0.000 0.864 75 R HN 0.263 nan 8.270 nan 0.000 0.440 76 R N 0.374 120.808 120.500 -0.110 0.000 2.092 76 R HA -0.040 4.296 4.340 -0.007 0.000 0.231 76 R C 1.880 178.144 176.300 -0.060 0.000 1.119 76 R CA 1.075 57.052 56.100 -0.204 0.000 0.970 76 R CB -0.197 29.957 30.300 -0.243 0.000 0.864 76 R HN 0.251 nan 8.270 nan 0.000 0.440 77 N N 0.927 119.592 118.700 -0.057 0.000 2.188 77 N HA -0.151 4.585 4.740 -0.007 0.000 0.184 77 N C 1.513 176.945 175.510 -0.130 0.000 1.018 77 N CA 1.200 54.205 53.050 -0.076 0.000 0.858 77 N CB -0.080 38.376 38.487 -0.053 0.000 0.989 77 N HN 0.374 nan 8.380 nan 0.000 0.426 78 E N 0.500 120.628 120.200 -0.121 0.000 2.058 78 E HA -0.201 4.144 4.350 -0.007 0.000 0.194 78 E C 1.288 177.649 176.600 -0.398 0.000 0.997 78 E CA 1.156 57.424 56.400 -0.220 0.000 0.801 78 E CB -0.110 29.507 29.700 -0.137 0.000 0.746 78 E HN 0.329 nan 8.360 nan 0.000 0.450 79 D N 0.574 120.876 120.400 -0.164 0.000 2.117 79 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 79 D C 1.855 178.096 176.300 -0.097 0.000 0.987 79 D CA 1.004 55.006 54.000 0.003 0.000 0.829 79 D CB -0.039 40.923 40.800 0.270 0.000 0.961 79 D HN 0.087 nan 8.370 nan 0.000 0.460 80 I N 0.451 120.917 120.570 -0.172 0.000 2.179 80 I HA -0.272 3.894 4.170 -0.007 0.000 0.242 80 I C 2.521 178.480 176.117 -0.263 0.000 1.088 80 I CA 1.155 62.266 61.300 -0.316 0.000 1.357 80 I CB -0.402 37.356 38.000 -0.403 0.000 1.051 80 I HN 0.058 nan 8.210 nan 0.000 0.409 81 A N 0.794 123.404 122.820 -0.350 0.000 1.865 81 A HA -0.242 4.073 4.320 -0.007 0.000 0.217 81 A C 2.553 179.809 177.584 -0.548 0.000 1.191 81 A CA 2.225 53.922 52.037 -0.568 0.000 0.623 81 A CB -1.069 17.389 19.000 -0.903 0.000 0.826 81 A HN 0.449 nan 8.150 nan 0.000 0.444 82 A N -0.355 122.202 122.820 -0.437 0.000 1.865 82 A HA -0.104 4.212 4.320 -0.007 0.000 0.217 82 A C 2.226 179.786 177.584 -0.041 0.000 1.191 82 A CA 1.699 53.626 52.037 -0.183 0.000 0.623 82 A CB -0.739 18.043 19.000 -0.364 0.000 0.826 82 A HN 0.487 nan 8.150 nan 0.000 0.444 83 L N -0.746 120.464 121.223 -0.022 0.000 2.056 83 L HA -0.183 4.153 4.340 -0.007 0.000 0.207 83 L C 2.166 179.056 176.870 0.033 0.000 1.078 83 L CA 1.356 56.228 54.840 0.054 0.000 0.749 83 L CB -0.774 41.350 42.059 0.109 0.000 0.901 83 L HN 0.286 nan 8.230 nan 0.000 0.433 84 D N -0.281 120.115 120.400 -0.007 0.000 2.172 84 D HA -0.246 4.390 4.640 -0.007 0.000 0.196 84 D C 2.216 178.513 176.300 -0.005 0.000 0.999 84 D CA 1.073 55.067 54.000 -0.009 0.000 0.856 84 D CB -0.136 40.632 40.800 -0.053 0.000 0.934 84 D HN 0.227 nan 8.370 nan 0.000 0.453 85 Q N -0.179 119.616 119.800 -0.008 0.000 2.230 85 Q HA -0.013 4.322 4.340 -0.007 0.000 0.202 85 Q C 1.919 177.939 176.000 0.034 0.000 0.963 85 Q CA 0.477 56.295 55.803 0.026 0.000 0.866 85 Q CB 0.065 28.846 28.738 0.070 0.000 0.931 85 Q HN 0.378 nan 8.270 nan 0.000 0.452 86 L N -1.141 120.106 121.223 0.040 0.000 2.591 86 L HA 0.153 4.489 4.340 -0.007 0.000 0.228 86 L C 1.169 178.059 176.870 0.035 0.000 1.133 86 L CA 0.478 55.343 54.840 0.042 0.000 0.880 86 L CB -0.074 42.019 42.059 0.056 0.000 1.033 86 L HN 0.280 nan 8.230 nan 0.000 0.450 87 G N 0.903 109.721 108.800 0.031 0.000 2.198 87 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.260 87 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.260 87 G C 0.256 175.177 174.900 0.036 0.000 1.025 87 G CA 0.267 45.384 45.100 0.028 0.000 0.769 87 G HN 0.508 nan 8.290 nan 0.000 0.507 88 A N -0.266 122.584 122.820 0.050 0.000 2.312 88 A HA 0.875 5.190 4.320 -0.007 0.000 0.326 88 A C 0.974 178.599 177.584 0.069 0.000 1.172 88 A CA 0.458 52.530 52.037 0.059 0.000 0.821 88 A CB 1.041 20.085 19.000 0.075 0.000 1.166 88 A HN 1.707 nan 8.150 nan 0.000 0.493 89 G N 0.460 109.288 108.800 0.046 0.000 2.544 89 G HA2 0.481 4.437 3.960 -0.007 0.000 0.242 89 G HA3 0.481 4.437 3.960 -0.007 0.000 0.242 89 G C -0.196 174.735 174.900 0.051 0.000 1.247 89 G CA -0.089 45.015 45.100 0.007 0.000 0.840 89 G HN 1.176 nan 8.290 nan 0.000 0.578 90 H N -1.239 117.815 119.070 -0.028 0.000 2.569 90 H HA 0.830 5.382 4.556 -0.008 0.000 0.357 90 H C -0.369 174.892 175.328 -0.112 0.000 1.153 90 H CA -1.228 54.777 56.048 -0.073 0.000 1.193 90 H CB 1.797 31.455 29.762 -0.174 0.000 1.602 90 H HN 0.472 nan 8.280 nan 0.000 0.523 91 R N 1.104 121.612 120.500 0.013 0.000 2.564 91 R HA 0.328 4.663 4.340 -0.007 0.000 0.284 91 R C -1.665 174.744 176.300 0.182 0.000 1.031 91 R CA -0.591 55.556 56.100 0.078 0.000 0.904 91 R CB 1.294 31.741 30.300 0.245 0.000 1.199 91 R HN 0.883 nan 8.270 nan 0.000 0.443 92 H N 1.357 120.552 119.070 0.208 0.000 2.541 92 H HA 0.390 4.942 4.556 -0.007 0.000 0.316 92 H C 0.462 175.815 175.328 0.041 0.000 1.043 92 H CA -0.780 55.310 56.048 0.071 0.000 1.232 92 H CB 1.815 31.635 29.762 0.098 0.000 1.406 92 H HN 0.780 nan 8.280 nan 0.000 0.469 93 G N 1.152 109.919 108.800 -0.056 0.000 2.616 93 G HA2 0.065 4.021 3.960 -0.007 0.000 0.268 93 G HA3 0.065 4.021 3.960 -0.007 0.000 0.268 93 G C 0.872 175.760 174.900 -0.019 0.000 1.213 93 G CA -0.790 44.298 45.100 -0.019 0.000 0.926 93 G HN 0.829 nan 8.290 nan 0.000 0.523 94 R N -1.063 119.353 120.500 -0.140 0.000 2.317 94 R HA 0.195 4.531 4.340 -0.007 0.000 0.208 94 R C -0.482 175.615 176.300 -0.339 0.000 0.914 94 R CA -0.241 55.693 56.100 -0.277 0.000 1.060 94 R CB -0.029 30.034 30.300 -0.396 0.000 1.015 94 R HN 0.248 nan 8.270 nan 0.000 0.498 95 F N 1.769 121.658 119.950 -0.103 0.000 2.389 95 F HA 0.340 4.864 4.527 -0.006 0.000 0.337 95 F C 0.520 176.405 175.800 0.142 0.000 1.112 95 F CA -0.871 57.070 58.000 -0.099 0.000 1.192 95 F CB 0.904 39.598 39.000 -0.509 0.000 1.185 95 F HN -0.186 nan 8.300 nan 0.000 0.552 96 L N 2.565 124.067 121.223 0.465 0.000 2.289 96 L HA 0.237 4.573 4.340 -0.007 0.000 0.285 96 L C 0.272 177.508 176.870 0.611 0.000 1.049 96 L CA -0.770 54.356 54.840 0.476 0.000 0.804 96 L CB 0.722 42.989 42.059 0.347 0.000 1.195 96 L HN 0.554 nan 8.230 nan 0.000 0.428 97 D N 1.834 122.571 120.400 0.562 0.000 2.449 97 D HA -0.027 4.609 4.640 -0.007 0.000 0.236 97 D C 0.969 177.309 176.300 0.067 0.000 1.149 97 D CA 0.496 54.661 54.000 0.275 0.000 0.878 97 D CB 1.591 42.495 40.800 0.174 0.000 1.198 97 D HN 0.707 nan 8.370 nan 0.000 0.446 98 A N 4.066 126.836 122.820 -0.084 0.000 2.009 98 A HA -0.244 4.071 4.320 -0.007 0.000 0.222 98 A C 2.252 179.726 177.584 -0.184 0.000 1.175 98 A CA 2.052 54.026 52.037 -0.105 0.000 0.651 98 A CB -0.858 18.077 19.000 -0.108 0.000 0.815 98 A HN 0.780 nan 8.150 nan 0.000 0.459 99 I N -4.980 115.357 120.570 -0.388 0.000 2.830 99 I HA -0.100 4.066 4.170 -0.007 0.000 0.263 99 I C 1.359 177.169 176.117 -0.512 0.000 1.230 99 I CA 1.167 62.098 61.300 -0.615 0.000 1.480 99 I CB -0.307 37.041 38.000 -1.087 0.000 1.095 99 I HN 0.273 nan 8.210 nan 0.000 0.455 100 Y N 2.454 122.732 120.300 -0.037 0.000 2.555 100 Y HA 0.404 4.949 4.550 -0.007 0.000 0.259 100 Y C 0.786 176.717 175.900 0.052 0.000 1.179 100 Y CA -0.809 57.313 58.100 0.036 0.000 1.230 100 Y CB -0.093 38.433 38.460 0.110 0.000 1.146 100 Y HN 0.291 nan 8.280 nan 0.000 0.526 126 N N 0.350 119.091 118.700 0.068 0.000 2.171 126 N HA -0.110 4.626 4.740 -0.007 0.000 0.184 126 N C 1.483 177.032 175.510 0.065 0.000 1.021 126 N CA 2.256 55.341 53.050 0.057 0.000 0.854 126 N CB -0.556 37.959 38.487 0.046 0.000 0.994 126 N HN 0.686 nan 8.380 nan 0.000 0.426 127 H N -0.154 118.920 119.070 0.007 0.000 2.353 127 H HA -0.091 4.462 4.556 -0.006 0.000 0.300 127 H C 0.621 175.955 175.328 0.009 0.000 1.090 127 H CA 1.851 57.901 56.048 0.003 0.000 1.327 127 H CB -0.003 29.761 29.762 0.003 0.000 1.383 127 H HN 0.264 nan 8.280 nan 0.000 0.508 128 D N 0.541 120.979 120.400 0.063 0.000 2.144 128 D HA -0.129 4.507 4.640 -0.007 0.000 0.199 128 D C 2.366 178.655 176.300 -0.019 0.000 0.984 128 D CA 0.618 54.634 54.000 0.027 0.000 0.834 128 D CB -0.336 40.517 40.800 0.087 0.000 0.955 128 D HN 0.290 nan 8.370 nan 0.000 0.465 129 L N 0.284 121.502 121.223 -0.008 0.000 2.005 129 L HA -0.108 4.228 4.340 -0.007 0.000 0.207 129 L C 2.186 178.971 176.870 -0.141 0.000 1.072 129 L CA 1.246 56.067 54.840 -0.032 0.000 0.744 129 L CB -0.523 41.547 42.059 0.019 0.000 0.895 129 L HN -0.114 nan 8.230 nan 0.000 0.433 130 V N 0.378 120.210 119.914 -0.137 0.000 2.324 130 V HA -0.356 3.760 4.120 -0.007 0.000 0.250 130 V C 2.804 178.783 176.094 -0.191 0.000 1.060 130 V CA 1.856 64.056 62.300 -0.167 0.000 1.042 130 V CB -1.497 30.242 31.823 -0.141 0.000 0.650 130 V HN 0.628 nan 8.190 nan 0.000 0.450 131 A N -0.311 122.366 122.820 -0.239 0.000 1.930 131 A HA -0.043 4.273 4.320 -0.007 0.000 0.217 131 A C 2.415 179.950 177.584 -0.082 0.000 1.175 131 A CA 1.940 53.859 52.037 -0.197 0.000 0.627 131 A CB -0.714 18.121 19.000 -0.274 0.000 0.815 131 A HN 0.574 nan 8.150 nan 0.000 0.443 132 A N 0.055 122.850 122.820 -0.040 0.000 1.902 132 A HA -0.067 4.249 4.320 -0.007 0.000 0.217 132 A C 2.119 179.770 177.584 0.111 0.000 1.181 132 A CA 1.500 53.595 52.037 0.096 0.000 0.623 132 A CB -0.597 18.545 19.000 0.236 0.000 0.818 132 A HN 0.489 nan 8.150 nan 0.000 0.443 133 I N -0.945 119.506 120.570 -0.198 0.000 2.179 133 I HA -0.262 3.903 4.170 -0.007 0.000 0.242 133 I C 2.708 178.782 176.117 -0.072 0.000 1.088 133 I CA 1.676 62.780 61.300 -0.327 0.000 1.357 133 I CB -0.381 37.291 38.000 -0.547 0.000 1.051 133 I HN 0.394 nan 8.210 nan 0.000 0.409 134 R N 1.278 121.729 120.500 -0.082 0.000 2.096 134 R HA -0.244 4.092 4.340 -0.007 0.000 0.240 134 R C 2.123 178.412 176.300 -0.019 0.000 1.139 134 R CA 1.978 58.047 56.100 -0.051 0.000 0.952 134 R CB -0.237 30.023 30.300 -0.067 0.000 0.854 134 R HN 0.411 nan 8.270 nan 0.000 0.436 135 E N 0.002 120.203 120.200 0.003 0.000 2.058 135 E HA -0.204 4.141 4.350 -0.007 0.000 0.194 135 E C 1.665 178.273 176.600 0.014 0.000 0.997 135 E CA 1.792 58.200 56.400 0.013 0.000 0.801 135 E CB -0.093 29.629 29.700 0.036 0.000 0.746 135 E HN 0.425 nan 8.360 nan 0.000 0.450 136 D N 0.283 120.725 120.400 0.070 0.000 2.144 136 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 136 D C 1.896 178.140 176.300 -0.092 0.000 0.984 136 D CA 0.791 54.827 54.000 0.060 0.000 0.834 136 D CB -0.138 40.833 40.800 0.285 0.000 0.955 136 D HN 0.197 nan 8.370 nan 0.000 0.465 137 I N 0.879 121.419 120.570 -0.049 0.000 2.252 137 I HA -0.202 3.964 4.170 -0.007 0.000 0.245 137 I C 2.184 178.223 176.117 -0.129 0.000 1.102 137 I CA 0.993 62.218 61.300 -0.124 0.000 1.385 137 I CB -0.190 37.797 38.000 -0.021 0.000 1.064 137 I HN -0.002 nan 8.210 nan 0.000 0.414 138 E N 0.572 120.725 120.200 -0.079 0.000 2.058 138 E HA -0.195 4.151 4.350 -0.007 0.000 0.194 138 E C 2.341 178.888 176.600 -0.088 0.000 0.997 138 E CA 1.690 58.048 56.400 -0.069 0.000 0.801 138 E CB -0.125 29.549 29.700 -0.044 0.000 0.746 138 E HN 0.384 nan 8.360 nan 0.000 0.450 139 S N 0.800 116.442 115.700 -0.097 0.000 2.368 139 S HA -0.194 4.272 4.470 -0.007 0.000 0.225 139 S C 1.909 176.417 174.600 -0.154 0.000 1.030 139 S CA 1.232 59.370 58.200 -0.103 0.000 0.999 139 S CB -0.166 62.981 63.200 -0.088 0.000 0.844 139 S HN 0.151 nan 8.310 nan 0.000 0.459 140 M N 1.475 120.921 119.600 -0.256 0.000 2.117 140 M HA 0.036 4.512 4.480 -0.007 0.000 0.262 140 M C 1.690 177.877 176.300 -0.189 0.000 1.065 140 M CA 1.391 56.497 55.300 -0.324 0.000 1.114 140 M CB -0.537 31.655 32.600 -0.680 0.000 1.361 140 M HN 0.261 nan 8.290 nan 0.000 0.408 141 I N -0.501 119.982 120.570 -0.145 0.000 2.179 141 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 141 I C 2.396 178.473 176.117 -0.065 0.000 1.088 141 I CA 1.250 62.499 61.300 -0.084 0.000 1.357 141 I CB -0.830 37.133 38.000 -0.062 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.409 142 A N 0.203 122.983 122.820 -0.067 0.000 1.908 142 A HA -0.292 4.024 4.320 -0.007 0.000 0.218 142 A C 2.314 179.868 177.584 -0.051 0.000 1.181 142 A CA 2.162 54.169 52.037 -0.051 0.000 0.627 142 A CB -0.672 18.299 19.000 -0.048 0.000 0.818 142 A HN 0.508 nan 8.150 nan 0.000 0.445 143 E N -1.222 118.937 120.200 -0.067 0.000 2.072 143 E HA -0.150 4.196 4.350 -0.007 0.000 0.190 143 E C 1.624 178.192 176.600 -0.053 0.000 0.982 143 E CA 1.363 57.726 56.400 -0.062 0.000 0.803 143 E CB -0.108 29.544 29.700 -0.079 0.000 0.755 143 E HN 0.612 nan 8.360 nan 0.000 0.453 144 C N 0.753 120.019 119.300 -0.057 0.000 2.673 144 C HA 0.056 4.512 4.460 -0.007 0.000 0.264 144 C C 0.429 175.404 174.990 -0.025 0.000 1.304 144 C CA -0.081 58.913 59.018 -0.040 0.000 1.727 144 C CB -0.579 27.137 27.740 -0.040 0.000 1.932 144 C HN 0.545 nan 8.230 nan 0.000 0.563 145 D N 1.108 121.492 120.400 -0.027 0.000 2.740 145 D HA -0.130 4.506 4.640 -0.007 0.000 0.231 145 D C -2.017 174.278 176.300 -0.008 0.000 1.194 145 D CA 0.283 54.273 54.000 -0.017 0.000 0.673 145 D CB -0.243 40.548 40.800 -0.015 0.000 0.995 145 D HN 0.312 nan 8.370 nan 0.000 0.411 146 P HA 0.113 nan 4.420 nan 0.000 0.274 146 P C 0.849 178.155 177.300 0.011 0.000 1.237 146 P CA -0.079 63.026 63.100 0.008 0.000 0.793 146 P CB 0.899 32.607 31.700 0.014 0.000 0.977 147 T N -1.561 113.003 114.554 0.018 0.000 3.022 147 T HA 0.309 4.655 4.350 -0.007 0.000 0.250 147 T C 0.372 175.088 174.700 0.027 0.000 1.060 147 T CA 0.036 62.148 62.100 0.019 0.000 1.013 147 T CB -0.148 68.732 68.868 0.019 0.000 0.982 147 T HN 0.276 nan 8.240 nan 0.000 0.508 148 L N 1.076 122.320 121.223 0.035 0.000 2.526 148 L HA 0.709 5.045 4.340 -0.007 0.000 0.263 148 L C -1.691 175.213 176.870 0.057 0.000 0.943 148 L CA -0.937 53.931 54.840 0.047 0.000 0.859 148 L CB 2.391 44.483 42.059 0.056 0.000 1.313 148 L HN -0.059 nan 8.230 nan 0.000 0.406 149 V N 5.594 125.543 119.914 0.057 0.000 2.513 149 V HA 0.588 4.704 4.120 -0.007 0.000 0.299 149 V C -0.274 175.874 176.094 0.090 0.000 1.035 149 V CA -0.471 61.870 62.300 0.067 0.000 0.889 149 V CB 1.708 33.553 31.823 0.037 0.000 0.988 149 V HN 0.648 nan 8.190 nan 0.000 0.440 150 L N 3.837 125.144 121.223 0.140 0.000 2.362 150 L HA 0.840 5.176 4.340 -0.007 0.000 0.271 150 L C -0.072 176.821 176.870 0.039 0.000 1.002 150 L CA -0.148 54.802 54.840 0.184 0.000 0.818 150 L CB 2.264 44.572 42.059 0.416 0.000 1.298 150 L HN 0.707 nan 8.230 nan 0.000 0.420 151 T N -0.061 114.308 114.554 -0.307 0.000 2.681 151 T HA 0.406 4.752 4.350 -0.007 0.000 0.296 151 T C -0.929 172.828 174.700 -1.570 0.000 1.157 151 T CA -0.513 61.045 62.100 -0.904 0.000 1.025 151 T CB 1.192 69.797 68.868 -0.439 0.000 1.441 151 T HN 0.819 nan 8.240 nan 0.000 0.504 152 C N 1.303 119.615 119.300 -1.648 0.000 2.604 152 C HA 0.659 5.115 4.460 -0.007 0.000 0.396 152 C C 2.005 176.670 174.990 -0.541 0.000 1.282 152 C CA -0.502 57.682 59.018 -1.390 0.000 2.292 152 C CB -0.503 26.856 27.740 -0.635 0.000 2.633 152 C HN 0.688 nan 8.230 nan 0.000 0.620 153 V N 3.349 123.117 119.914 -0.243 0.000 3.217 153 V HA 0.188 4.304 4.120 -0.007 0.000 0.264 153 V C 1.816 177.864 176.094 -0.077 0.000 1.135 153 V CA 1.971 64.200 62.300 -0.119 0.000 1.142 153 V CB -0.794 30.968 31.823 -0.101 0.000 0.754 153 V HN 2.121 nan 8.190 nan 0.000 0.484 154 A N -0.472 122.358 122.820 0.017 0.000 2.996 154 A HA -0.192 4.124 4.320 -0.007 0.000 0.257 154 A C 0.275 177.894 177.584 0.058 0.000 1.394 154 A CA 0.745 52.838 52.037 0.094 0.000 0.820 154 A CB -2.625 16.402 19.000 0.046 0.000 1.054 154 A HN 0.503 nan 8.150 nan 0.000 0.619 155 I N -0.577 120.049 120.570 0.094 0.000 2.710 155 I HA 0.315 4.481 4.170 -0.007 0.000 0.286 155 I C 1.695 177.853 176.117 0.069 0.000 1.181 155 I CA 1.968 63.325 61.300 0.095 0.000 1.430 155 I CB 0.594 38.701 38.000 0.178 0.000 1.367 155 I HN 1.395 nan 8.210 nan 0.000 0.577 156 G N 4.526 113.333 108.800 0.012 0.000 2.213 156 G HA2 -0.300 3.655 3.960 -0.007 0.000 0.236 156 G HA3 -0.300 3.655 3.960 -0.007 0.000 0.236 156 G C 0.663 175.482 174.900 -0.134 0.000 0.991 156 G CA 0.106 45.154 45.100 -0.088 0.000 0.629 156 G HN 0.687 nan 8.290 nan 0.000 0.517 157 K N -0.280 120.069 120.400 -0.086 0.000 3.020 157 K HA -0.264 4.052 4.320 -0.007 0.000 0.266 157 K C 0.433 176.972 176.600 -0.100 0.000 1.067 157 K CA 0.985 57.227 56.287 -0.075 0.000 0.780 157 K CB -1.346 31.113 32.500 -0.068 0.000 1.220 157 K HN 0.810 nan 8.250 nan 0.000 0.483 158 H N 0.744 119.661 119.070 -0.255 0.000 2.964 158 H HA 0.003 4.556 4.556 -0.005 0.000 0.328 158 H C -1.650 173.611 175.328 -0.112 0.000 1.030 158 H CA -1.274 54.627 56.048 -0.245 0.000 1.445 158 H CB 1.144 30.639 29.762 -0.445 0.000 1.449 158 H HN -0.085 nan 8.280 nan 0.000 0.581 159 P HA -0.110 nan 4.420 nan 0.000 0.220 159 P C 0.837 178.195 177.300 0.097 0.000 1.148 159 P CA 0.981 64.068 63.100 -0.022 0.000 0.803 159 P CB 0.455 32.086 31.700 -0.115 0.000 0.782 160 D N -1.888 118.668 120.400 0.261 0.000 2.178 160 D HA -0.144 4.492 4.640 -0.007 0.000 0.202 160 D C 1.926 178.266 176.300 0.066 0.000 0.974 160 D CA 1.075 55.037 54.000 -0.063 0.000 0.841 160 D CB -0.733 39.699 40.800 -0.613 0.000 0.953 160 D HN 0.400 nan 8.370 nan 0.000 0.478 161 H N 0.238 119.283 119.070 -0.042 0.000 2.363 161 H HA -0.007 4.544 4.556 -0.008 0.000 0.301 161 H C 2.105 177.404 175.328 -0.048 0.000 1.074 161 H CA 0.901 56.911 56.048 -0.063 0.000 1.354 161 H CB 0.420 30.165 29.762 -0.027 0.000 1.397 161 H HN 0.055 nan 8.280 nan 0.000 0.516 162 K N 1.017 121.484 120.400 0.112 0.000 2.026 162 K HA -0.130 4.185 4.320 -0.007 0.000 0.208 162 K C 2.417 179.022 176.600 0.008 0.000 1.048 162 K CA 1.130 57.435 56.287 0.030 0.000 0.929 162 K CB -0.054 32.454 32.500 0.015 0.000 0.713 162 K HN 0.159 nan 8.250 nan 0.000 0.439 163 A N 0.466 123.305 122.820 0.033 0.000 1.877 163 A HA -0.150 4.166 4.320 -0.007 0.000 0.216 163 A C 2.207 179.782 177.584 -0.015 0.000 1.186 163 A CA 2.242 54.290 52.037 0.019 0.000 0.620 163 A CB -1.095 17.952 19.000 0.077 0.000 0.822 163 A HN 0.441 nan 8.150 nan 0.000 0.443 164 T N -0.677 113.882 114.554 0.008 0.000 2.684 164 T HA -0.178 4.167 4.350 -0.007 0.000 0.267 164 T C 2.082 176.724 174.700 -0.097 0.000 1.036 164 T CA 1.545 63.612 62.100 -0.055 0.000 1.148 164 T CB -0.280 68.547 68.868 -0.068 0.000 0.863 164 T HN 0.564 nan 8.240 nan 0.000 0.436 165 R N 0.934 121.367 120.500 -0.113 0.000 2.080 165 R HA -0.168 4.168 4.340 -0.007 0.000 0.236 165 R C 1.919 178.162 176.300 -0.095 0.000 1.137 165 R CA 2.178 58.199 56.100 -0.132 0.000 0.943 165 R CB -0.400 29.822 30.300 -0.130 0.000 0.846 165 R HN 0.276 nan 8.270 nan 0.000 0.431 166 D N 0.168 120.524 120.400 -0.073 0.000 2.117 166 D HA -0.124 4.512 4.640 -0.007 0.000 0.197 166 D C 1.744 178.003 176.300 -0.067 0.000 0.987 166 D CA 1.614 55.577 54.000 -0.063 0.000 0.829 166 D CB -0.309 40.462 40.800 -0.049 0.000 0.961 166 D HN 0.426 nan 8.370 nan 0.000 0.460 167 A N 0.111 122.885 122.820 -0.077 0.000 1.930 167 A HA -0.147 4.168 4.320 -0.007 0.000 0.217 167 A C 2.322 179.867 177.584 -0.065 0.000 1.175 167 A CA 2.000 53.988 52.037 -0.082 0.000 0.627 167 A CB -0.844 18.091 19.000 -0.109 0.000 0.815 167 A HN 0.228 nan 8.150 nan 0.000 0.443 168 T N 0.497 115.012 114.554 -0.064 0.000 2.777 168 T HA -0.060 4.285 4.350 -0.007 0.000 0.266 168 T C 1.802 176.472 174.700 -0.051 0.000 1.040 168 T CA 1.385 63.453 62.100 -0.052 0.000 1.141 168 T CB -0.377 68.452 68.868 -0.066 0.000 0.868 168 T HN 0.353 nan 8.240 nan 0.000 0.444 169 L N 0.375 121.563 121.223 -0.059 0.000 2.012 169 L HA -0.076 4.260 4.340 -0.007 0.000 0.210 169 L C 2.474 179.318 176.870 -0.043 0.000 1.073 169 L CA 1.213 56.023 54.840 -0.051 0.000 0.748 169 L CB -0.615 41.410 42.059 -0.057 0.000 0.891 169 L HN 0.236 nan 8.230 nan 0.000 0.431 170 L N -0.740 120.456 121.223 -0.045 0.000 2.046 170 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 170 L C 2.825 179.674 176.870 -0.035 0.000 1.077 170 L CA 1.247 56.063 54.840 -0.040 0.000 0.747 170 L CB -0.682 41.350 42.059 -0.043 0.000 0.896 170 L HN 0.254 nan 8.230 nan 0.000 0.432 171 A N -0.206 122.592 122.820 -0.037 0.000 1.873 171 A HA -0.105 4.211 4.320 -0.007 0.000 0.215 171 A C 2.500 180.066 177.584 -0.029 0.000 1.186 171 A CA 1.541 53.557 52.037 -0.034 0.000 0.616 171 A CB -0.748 18.229 19.000 -0.038 0.000 0.823 171 A HN 0.378 nan 8.150 nan 0.000 0.442 172 A N -0.436 122.368 122.820 -0.026 0.000 1.933 172 A HA -0.147 4.168 4.320 -0.007 0.000 0.218 172 A C 2.251 179.825 177.584 -0.016 0.000 1.175 172 A CA 1.677 53.703 52.037 -0.018 0.000 0.628 172 A CB -0.466 18.526 19.000 -0.013 0.000 0.814 172 A HN 0.546 nan 8.150 nan 0.000 0.444 173 R N -0.465 120.023 120.500 -0.020 0.000 2.092 173 R HA -0.160 4.175 4.340 -0.007 0.000 0.231 173 R C 2.106 178.396 176.300 -0.017 0.000 1.119 173 R CA 1.698 57.788 56.100 -0.018 0.000 0.970 173 R CB -0.193 30.093 30.300 -0.024 0.000 0.864 173 R HN 0.504 nan 8.270 nan 0.000 0.440 174 E N 0.704 120.893 120.200 -0.019 0.000 2.077 174 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 174 E C 1.458 178.048 176.600 -0.016 0.000 0.989 174 E CA 1.487 57.877 56.400 -0.017 0.000 0.800 174 E CB 0.071 29.759 29.700 -0.020 0.000 0.746 174 E HN 0.215 nan 8.360 nan 0.000 0.452 175 R N -0.877 119.612 120.500 -0.017 0.000 2.317 175 R HA 0.172 4.508 4.340 -0.007 0.000 0.208 175 R C 0.642 176.935 176.300 -0.011 0.000 0.914 175 R CA 0.504 56.594 56.100 -0.016 0.000 1.060 175 R CB 0.161 30.449 30.300 -0.021 0.000 1.015 175 R HN 0.295 nan 8.270 nan 0.000 0.498 176 G N 2.219 111.013 108.800 -0.009 0.000 2.323 176 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.292 176 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.292 176 G C -0.012 174.887 174.900 -0.001 0.000 1.040 176 G CA 0.079 45.176 45.100 -0.005 0.000 0.942 176 G HN 0.154 nan 8.290 nan 0.000 0.506 177 I N 0.199 120.768 120.570 -0.001 0.000 2.359 177 I HA 0.337 4.503 4.170 -0.007 0.000 0.294 177 I C -1.736 174.387 176.117 0.010 0.000 0.987 177 I CA -3.431 57.871 61.300 0.004 0.000 1.225 177 I CB 0.907 38.909 38.000 0.003 0.000 1.366 177 I HN -0.137 nan 8.210 nan 0.000 0.466 178 P HA 0.236 nan 4.420 nan 0.000 0.265 178 P C -0.671 176.648 177.300 0.031 0.000 1.187 178 P CA -0.031 63.084 63.100 0.025 0.000 0.766 178 P CB 0.720 32.437 31.700 0.029 0.000 0.820 179 L N 2.790 124.034 121.223 0.035 0.000 2.422 179 L HA 0.622 4.958 4.340 -0.007 0.000 0.264 179 L C -0.927 175.978 176.870 0.059 0.000 0.984 179 L CA -0.690 54.173 54.840 0.039 0.000 0.819 179 L CB 1.897 43.966 42.059 0.016 0.000 1.330 179 L HN 0.284 nan 8.230 nan 0.000 0.410 180 R N 4.418 124.965 120.500 0.078 0.000 2.744 180 R HA 0.658 4.994 4.340 -0.007 0.000 0.279 180 R C -1.626 174.741 176.300 0.113 0.000 0.977 180 R CA -0.889 55.281 56.100 0.117 0.000 0.906 180 R CB 2.315 32.695 30.300 0.134 0.000 1.197 180 R HN 0.557 nan 8.270 nan 0.000 0.463 181 L N 2.541 123.865 121.223 0.168 0.000 2.296 181 L HA 0.506 4.841 4.340 -0.007 0.000 0.286 181 L C -0.587 176.497 176.870 0.356 0.000 1.023 181 L CA -0.870 54.041 54.840 0.117 0.000 0.812 181 L CB 0.814 42.917 42.059 0.074 0.000 1.223 181 L HN 0.609 nan 8.230 nan 0.000 0.421 182 W N 2.450 123.906 121.300 0.259 0.000 2.359 182 W HA 0.447 5.104 4.660 -0.005 0.000 0.344 182 W C -0.165 176.591 176.519 0.395 0.000 1.170 182 W CA -1.224 56.273 57.345 0.253 0.000 1.296 182 W CB 0.382 29.927 29.460 0.141 0.000 1.197 182 W HN 0.478 nan 8.180 nan 0.000 0.618 183 Q N 2.479 122.714 119.800 0.726 0.000 2.323 183 Q HA 0.090 4.426 4.340 -0.007 0.000 0.257 183 Q C -0.776 175.580 176.000 0.593 0.000 1.022 183 Q CA -0.376 55.823 55.803 0.660 0.000 0.919 183 Q CB 0.238 29.226 28.738 0.417 0.000 1.220 183 Q HN 0.486 nan 8.270 nan 0.000 0.427 184 D N 3.819 124.585 120.400 0.611 0.000 2.458 184 D HA 0.147 4.783 4.640 -0.007 0.000 0.243 184 D C -0.618 175.905 176.300 0.373 0.000 1.146 184 D CA 0.613 54.983 54.000 0.616 0.000 0.877 184 D CB 0.582 41.766 40.800 0.639 0.000 1.176 184 D HN 0.400 nan 8.370 nan 0.000 0.461 185 L N 3.971 125.313 121.223 0.197 0.000 2.341 185 L HA 0.385 4.721 4.340 -0.007 0.000 0.267 185 L C -1.641 174.989 176.870 -0.400 0.000 1.009 185 L CA -1.851 52.935 54.840 -0.089 0.000 0.819 185 L CB 2.630 44.639 42.059 -0.083 0.000 1.323 185 L HN 0.313 nan 8.230 nan 0.000 0.425 186 P HA -0.034 nan 4.420 nan 0.000 0.249 186 P C 0.860 178.024 177.300 -0.226 0.000 1.229 186 P CA 0.457 63.331 63.100 -0.376 0.000 0.788 186 P CB 0.082 31.644 31.700 -0.231 0.000 1.072 187 Y N 1.707 122.089 120.300 0.137 0.000 2.139 187 Y HA -0.207 4.340 4.550 -0.005 0.000 0.282 187 Y C 2.771 178.751 175.900 0.134 0.000 1.179 187 Y CA 1.447 59.645 58.100 0.163 0.000 1.161 187 Y CB -2.138 36.385 38.460 0.106 0.000 0.970 187 Y HN 0.013 nan 8.280 nan 0.000 0.511 188 A N 0.052 122.956 122.820 0.141 0.000 2.067 188 A HA 0.066 4.382 4.320 -0.007 0.000 0.219 188 A C 2.367 179.868 177.584 -0.138 0.000 1.158 188 A CA 1.208 53.277 52.037 0.053 0.000 0.661 188 A CB -1.030 18.021 19.000 0.085 0.000 0.801 188 A HN 0.419 nan 8.150 nan 0.000 0.452 189 A N -1.824 120.774 122.820 -0.370 0.000 2.119 189 A HA 0.104 4.420 4.320 -0.007 0.000 0.217 189 A C 1.788 179.162 177.584 -0.350 0.000 1.153 189 A CA 1.180 52.946 52.037 -0.450 0.000 0.692 189 A CB -0.495 18.147 19.000 -0.597 0.000 0.799 189 A HN 0.610 nan 8.150 nan 0.000 0.458 190 Y N -1.169 119.127 120.300 -0.007 0.000 2.500 190 Y HA 0.302 4.848 4.550 -0.007 0.000 0.284 190 Y C 0.845 176.775 175.900 0.051 0.000 1.118 190 Y CA 0.603 58.720 58.100 0.028 0.000 1.241 190 Y CB 0.432 38.909 38.460 0.028 0.000 1.171 190 Y HN 0.154 nan 8.280 nan 0.000 0.540 191 S N -1.175 114.653 115.700 0.213 0.000 2.588 191 S HA 0.356 4.822 4.470 -0.007 0.000 0.269 191 S C -0.908 173.773 174.600 0.135 0.000 1.157 191 S CA -0.809 57.484 58.200 0.156 0.000 0.824 191 S CB 2.577 65.863 63.200 0.143 0.000 1.126 191 S HN 0.324 nan 8.310 nan 0.000 0.464 192 Q N 0.160 120.022 119.800 0.104 0.000 1.339 192 Q HA -0.315 4.021 4.340 -0.007 0.000 0.320 192 Q C 0.608 176.669 176.000 0.102 0.000 0.961 192 Q CA 3.389 59.244 55.803 0.086 0.000 0.777 192 Q CB -1.645 27.135 28.738 0.070 0.000 3.941 192 Q HN 1.371 nan 8.270 nan 0.000 0.536 193 D N -3.342 117.115 120.400 0.095 0.000 1.576 193 D HA -0.075 4.561 4.640 -0.007 0.000 0.261 193 D C -0.299 175.996 176.300 -0.010 0.000 0.548 193 D CA 0.562 54.620 54.000 0.097 0.000 1.130 193 D CB -1.069 39.806 40.800 0.126 0.000 1.454 193 D HN 0.426 nan 8.370 nan 0.000 0.804 194 L N 2.178 123.393 121.223 -0.013 0.000 2.600 194 L HA 0.670 5.006 4.340 -0.007 0.000 0.278 194 L C 1.150 177.978 176.870 -0.071 0.000 1.139 194 L CA 0.239 55.046 54.840 -0.055 0.000 0.933 194 L CB -0.672 41.372 42.059 -0.026 0.000 1.266 194 L HN 0.901 nan 8.230 nan 0.000 0.471 195 A N 3.884 126.628 122.820 -0.128 0.000 2.293 195 A HA 0.444 4.760 4.320 -0.007 0.000 0.302 195 A C 0.331 177.860 177.584 -0.093 0.000 1.119 195 A CA -0.582 51.388 52.037 -0.112 0.000 0.823 195 A CB 0.618 19.520 19.000 -0.162 0.000 1.097 195 A HN 0.697 nan 8.150 nan 0.000 0.491 196 E N 2.560 122.721 120.200 -0.065 0.000 2.042 196 E HA 0.438 4.784 4.350 -0.007 0.000 0.260 196 E C -0.907 175.664 176.600 -0.049 0.000 0.975 196 E CA -0.292 56.079 56.400 -0.049 0.000 0.799 196 E CB 0.077 29.757 29.700 -0.033 0.000 1.131 196 E HN 0.621 nan 8.360 nan 0.000 0.423 197 L N 4.796 125.987 121.223 -0.053 0.000 2.452 197 L HA 0.286 4.621 4.340 -0.007 0.000 0.267 197 L C -1.696 175.151 176.870 -0.039 0.000 1.188 197 L CA -1.942 52.866 54.840 -0.054 0.000 0.821 197 L CB 0.035 42.060 42.059 -0.057 0.000 1.102 197 L HN 0.504 nan 8.230 nan 0.000 0.470 198 P HA -0.040 nan 4.420 nan 0.000 0.267 198 P C -0.937 176.331 177.300 -0.053 0.000 1.201 198 P CA -0.157 62.916 63.100 -0.044 0.000 0.775 198 P CB 0.269 31.937 31.700 -0.053 0.000 0.854 199 D N 0.610 120.985 120.400 -0.043 0.000 2.449 199 D HA 0.206 4.841 4.640 -0.007 0.000 0.236 199 D C 1.629 177.837 176.300 -0.153 0.000 1.149 199 D CA 1.875 55.849 54.000 -0.043 0.000 0.878 199 D CB -0.028 40.761 40.800 -0.019 0.000 1.198 199 D HN 0.666 nan 8.370 nan 0.000 0.446 200 G N 0.812 109.446 108.800 -0.276 0.000 2.184 200 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.264 200 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.264 200 G C 0.168 174.411 174.900 -1.095 0.000 0.975 200 G CA 0.301 44.910 45.100 -0.818 0.000 0.642 200 G HN 0.425 nan 8.290 nan 0.000 0.536 201 L N -0.079 120.828 121.223 -0.527 0.000 2.342 201 L HA 0.859 5.195 4.340 -0.007 0.000 0.271 201 L C 0.547 177.452 176.870 0.059 0.000 1.008 201 L CA -1.211 53.483 54.840 -0.243 0.000 0.818 201 L CB 2.002 43.983 42.059 -0.131 0.000 1.296 201 L HN 0.476 nan 8.230 nan 0.000 0.427 202 R N 2.020 122.601 120.500 0.135 0.000 2.799 202 R HA 0.683 5.018 4.340 -0.007 0.000 0.270 202 R C -1.715 174.616 176.300 0.051 0.000 1.010 202 R CA -0.996 55.181 56.100 0.127 0.000 0.916 202 R CB 1.422 31.838 30.300 0.193 0.000 1.228 202 R HN 0.452 nan 8.270 nan 0.000 0.469 203 L N 1.823 123.038 121.223 -0.013 0.000 2.380 203 L HA 0.368 4.704 4.340 -0.007 0.000 0.273 203 L C 1.170 178.098 176.870 0.097 0.000 1.138 203 L CA -0.108 54.721 54.840 -0.018 0.000 0.832 203 L CB 1.049 42.948 42.059 -0.267 0.000 1.124 203 L HN 0.938 nan 8.230 nan 0.000 0.454 204 G N 1.247 110.148 108.800 0.167 0.000 2.525 204 G HA2 0.193 4.148 3.960 -0.007 0.000 0.276 204 G HA3 0.193 4.148 3.960 -0.007 0.000 0.276 204 G C 0.029 175.085 174.900 0.259 0.000 1.388 204 G CA -0.308 44.898 45.100 0.177 0.000 1.050 204 G HN 0.663 nan 8.290 nan 0.000 0.520 205 S N 0.865 116.678 115.700 0.188 0.000 2.564 205 S HA 0.372 4.838 4.470 -0.007 0.000 0.278 205 S C -2.060 172.627 174.600 0.145 0.000 1.333 205 S CA -0.960 57.347 58.200 0.180 0.000 1.048 205 S CB 1.268 64.527 63.200 0.097 0.000 0.900 205 S HN 0.453 nan 8.310 nan 0.000 0.505 206 P HA 0.326 nan 4.420 nan 0.000 0.271 206 P C -0.792 176.346 177.300 -0.270 0.000 1.218 206 P CA -0.086 62.767 63.100 -0.411 0.000 0.780 206 P CB 0.468 31.907 31.700 -0.436 0.000 0.901 207 E N 1.273 121.271 120.200 -0.336 0.000 2.234 207 E HA 0.411 4.757 4.350 -0.007 0.000 0.266 207 E C -1.222 175.225 176.600 -0.256 0.000 0.877 207 E CA -0.729 55.551 56.400 -0.199 0.000 0.758 207 E CB 0.739 30.379 29.700 -0.099 0.000 1.170 207 E HN 0.152 nan 8.360 nan 0.000 0.415 208 L N 2.983 124.065 121.223 -0.235 0.000 2.313 208 L HA 0.303 4.639 4.340 -0.007 0.000 0.282 208 L C 0.010 176.668 176.870 -0.354 0.000 1.092 208 L CA 0.114 54.718 54.840 -0.393 0.000 0.831 208 L CB 0.968 42.702 42.059 -0.542 0.000 1.159 208 L HN 0.469 nan 8.230 nan 0.000 0.442 209 S N 4.991 120.483 115.700 -0.346 0.000 2.410 209 S HA 0.517 4.983 4.470 -0.007 0.000 0.304 209 S C -0.333 174.098 174.600 -0.281 0.000 1.095 209 S CA -0.511 57.573 58.200 -0.193 0.000 1.089 209 S CB -0.256 62.887 63.200 -0.095 0.000 0.968 209 S HN 0.239 nan 8.310 nan 0.000 0.480 210 F N 3.820 123.739 119.950 -0.053 0.000 2.384 210 F HA 0.533 5.056 4.527 -0.007 0.000 0.338 210 F C 0.657 176.451 175.800 -0.010 0.000 1.103 210 F CA -0.347 57.627 58.000 -0.043 0.000 1.157 210 F CB 1.573 40.550 39.000 -0.038 0.000 1.167 210 F HN 0.538 nan 8.300 nan 0.000 0.529 211 V N -0.812 119.220 119.914 0.196 0.000 3.102 211 V HA 0.662 4.777 4.120 -0.007 0.000 0.312 211 V C -0.979 175.188 176.094 0.121 0.000 1.135 211 V CA -1.096 61.285 62.300 0.135 0.000 1.022 211 V CB 1.860 33.757 31.823 0.122 0.000 1.056 211 V HN 0.685 nan 8.190 nan 0.000 0.436 212 D N 0.879 121.320 120.400 0.067 0.000 2.423 212 D HA 0.220 4.856 4.640 -0.007 0.000 0.255 212 D C 1.006 177.310 176.300 0.006 0.000 1.174 212 D CA 0.078 54.099 54.000 0.036 0.000 1.008 212 D CB 0.571 41.381 40.800 0.016 0.000 1.101 212 D HN 0.792 nan 8.370 nan 0.000 0.516 213 E N -0.142 120.047 120.200 -0.017 0.000 2.153 213 E HA -0.288 4.058 4.350 -0.007 0.000 0.194 213 E C 1.512 178.056 176.600 -0.093 0.000 0.988 213 E CA 1.345 57.709 56.400 -0.060 0.000 0.811 213 E CB -0.444 29.223 29.700 -0.055 0.000 0.746 213 E HN 0.797 nan 8.360 nan 0.000 0.466 214 E N 1.923 122.085 120.200 -0.062 0.000 2.152 214 E HA -0.115 4.230 4.350 -0.007 0.000 0.192 214 E C 2.134 178.689 176.600 -0.075 0.000 0.983 214 E CA 1.040 57.400 56.400 -0.067 0.000 0.818 214 E CB -0.157 29.519 29.700 -0.040 0.000 0.758 214 E HN 0.246 nan 8.360 nan 0.000 0.467 215 A N 1.824 124.612 122.820 -0.054 0.000 1.902 215 A HA -0.170 4.145 4.320 -0.007 0.000 0.217 215 A C 2.350 179.868 177.584 -0.110 0.000 1.181 215 A CA 1.556 53.568 52.037 -0.043 0.000 0.623 215 A CB -0.657 18.346 19.000 0.005 0.000 0.818 215 A HN 0.308 nan 8.150 nan 0.000 0.443 216 R N -0.764 119.614 120.500 -0.203 0.000 2.075 216 R HA -0.108 4.228 4.340 -0.007 0.000 0.232 216 R C 2.041 177.976 176.300 -0.609 0.000 1.126 216 R CA 1.989 57.776 56.100 -0.522 0.000 0.963 216 R CB -0.712 29.205 30.300 -0.638 0.000 0.858 216 R HN 0.438 nan 8.270 nan 0.000 0.435 217 T N 0.906 115.230 114.554 -0.383 0.000 2.684 217 T HA -0.115 4.231 4.350 -0.007 0.000 0.267 217 T C 1.850 176.459 174.700 -0.152 0.000 1.036 217 T CA 1.622 63.559 62.100 -0.272 0.000 1.148 217 T CB -0.156 68.608 68.868 -0.173 0.000 0.863 217 T HN 0.387 nan 8.240 nan 0.000 0.436 218 R N 0.781 121.218 120.500 -0.105 0.000 2.096 218 R HA -0.018 4.317 4.340 -0.007 0.000 0.235 218 R C 2.570 178.880 176.300 0.016 0.000 1.127 218 R CA 1.167 57.248 56.100 -0.031 0.000 0.968 218 R CB -0.186 30.104 30.300 -0.016 0.000 0.861 218 R HN 0.344 nan 8.270 nan 0.000 0.440 219 K N 0.746 121.144 120.400 -0.003 0.000 2.009 219 K HA -0.158 4.158 4.320 -0.007 0.000 0.210 219 K C 1.877 178.648 176.600 0.285 0.000 1.049 219 K CA 1.593 57.948 56.287 0.113 0.000 0.929 219 K CB -0.164 32.385 32.500 0.081 0.000 0.714 219 K HN 0.153 nan 8.250 nan 0.000 0.440 220 F N 0.617 120.535 119.950 -0.053 0.000 2.186 220 F HA -0.204 4.319 4.527 -0.007 0.000 0.299 220 F C 2.796 178.550 175.800 -0.076 0.000 1.090 220 F CA 0.513 58.485 58.000 -0.047 0.000 1.307 220 F CB -0.066 38.736 39.000 -0.329 0.000 1.019 220 F HN 0.257 nan 8.300 nan 0.000 0.489 221 Q N 1.089 120.940 119.800 0.086 0.000 2.084 221 Q HA -0.141 4.194 4.340 -0.007 0.000 0.202 221 Q C 2.162 178.199 176.000 0.062 0.000 0.978 221 Q CA 1.873 57.682 55.803 0.011 0.000 0.844 221 Q CB -0.469 28.263 28.738 -0.010 0.000 0.898 221 Q HN 0.301 nan 8.270 nan 0.000 0.426 222 A N 0.100 123.001 122.820 0.134 0.000 1.908 222 A HA -0.221 4.094 4.320 -0.007 0.000 0.218 222 A C 2.127 179.836 177.584 0.208 0.000 1.181 222 A CA 1.877 54.025 52.037 0.185 0.000 0.627 222 A CB -0.644 18.455 19.000 0.165 0.000 0.818 222 A HN 0.527 nan 8.150 nan 0.000 0.445 223 M N -0.639 119.121 119.600 0.267 0.000 2.202 223 M HA -0.199 4.277 4.480 -0.007 0.000 0.262 223 M C 1.952 178.406 176.300 0.257 0.000 1.063 223 M CA 1.723 57.220 55.300 0.328 0.000 1.097 223 M CB -0.353 32.430 32.600 0.305 0.000 1.382 223 M HN 0.339 nan 8.290 nan 0.000 0.413 224 K N -0.758 119.741 120.400 0.164 0.000 2.211 224 K HA -0.166 4.149 4.320 -0.007 0.000 0.204 224 K C 1.741 178.282 176.600 -0.099 0.000 1.047 224 K CA 0.886 57.194 56.287 0.035 0.000 0.935 224 K CB -0.302 32.149 32.500 -0.081 0.000 0.728 224 K HN 0.465 nan 8.250 nan 0.000 0.452 225 H N -0.658 118.380 119.070 -0.053 0.000 2.457 225 H HA -0.067 4.485 4.556 -0.007 0.000 0.294 225 H C 0.260 175.442 175.328 -0.243 0.000 1.064 225 H CA 0.932 56.864 56.048 -0.194 0.000 1.330 225 H CB 0.010 29.585 29.762 -0.311 0.000 1.395 225 H HN 0.176 nan 8.280 nan 0.000 0.541 226 Y N 0.780 121.120 120.300 0.066 0.000 2.724 226 Y HA 0.228 4.774 4.550 -0.006 0.000 0.354 226 Y C 1.512 177.374 175.900 -0.063 0.000 1.270 226 Y CA -0.127 57.961 58.100 -0.021 0.000 1.902 226 Y CB -0.167 38.266 38.460 -0.044 0.000 1.981 226 Y HN 0.120 nan 8.280 nan 0.000 0.428 227 A N -0.063 122.788 122.820 0.051 0.000 1.968 227 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 227 A C 2.399 179.982 177.584 -0.001 0.000 1.169 227 A CA 1.887 53.937 52.037 0.023 0.000 0.638 227 A CB -0.566 18.445 19.000 0.017 0.000 0.812 227 A HN 0.538 nan 8.150 nan 0.000 0.446 228 T N -0.794 113.730 114.554 -0.051 0.000 2.652 228 T HA -0.167 4.179 4.350 -0.007 0.000 0.267 228 T C 2.172 176.691 174.700 -0.302 0.000 1.039 228 T CA 1.898 63.903 62.100 -0.158 0.000 1.153 228 T CB -0.226 68.461 68.868 -0.301 0.000 0.863 228 T HN 0.472 nan 8.240 nan 0.000 0.428 229 Q N 0.354 119.964 119.800 -0.316 0.000 2.083 229 Q HA 0.114 4.450 4.340 -0.007 0.000 0.198 229 Q C 2.329 178.287 176.000 -0.071 0.000 0.969 229 Q CA 0.849 56.510 55.803 -0.237 0.000 0.838 229 Q CB -0.749 27.860 28.738 -0.215 0.000 0.900 229 Q HN 0.408 nan 8.270 nan 0.000 0.436 230 L N 1.492 122.688 121.223 -0.045 0.000 2.450 230 L HA -0.094 4.241 4.340 -0.007 0.000 0.224 230 L C 2.243 179.103 176.870 -0.016 0.000 1.149 230 L CA 1.424 56.236 54.840 -0.047 0.000 0.816 230 L CB -0.923 41.107 42.059 -0.048 0.000 0.932 230 L HN 0.212 nan 8.230 nan 0.000 0.449 231 S N -2.307 113.408 115.700 0.024 0.000 2.474 231 S HA -0.078 4.387 4.470 -0.007 0.000 0.235 231 S C 1.716 176.354 174.600 0.063 0.000 0.997 231 S CA 1.123 59.358 58.200 0.058 0.000 0.949 231 S CB -0.313 62.949 63.200 0.104 0.000 0.766 231 S HN 0.193 nan 8.310 nan 0.000 0.517 232 V N 1.056 121.015 119.914 0.075 0.000 2.627 232 V HA 0.221 4.336 4.120 -0.007 0.000 0.239 232 V C 2.373 178.465 176.094 -0.002 0.000 1.077 232 V CA 0.749 63.082 62.300 0.055 0.000 1.103 232 V CB -0.593 31.302 31.823 0.119 0.000 0.802 232 V HN 0.391 nan 8.190 nan 0.000 0.482 233 L N 0.202 121.412 121.223 -0.023 0.000 2.201 233 L HA -0.050 4.286 4.340 -0.007 0.000 0.212 233 L C 1.291 178.092 176.870 -0.116 0.000 1.105 233 L CA 1.500 56.293 54.840 -0.078 0.000 0.775 233 L CB -0.147 41.843 42.059 -0.115 0.000 0.913 233 L HN 0.384 nan 8.230 nan 0.000 0.440 234 D N -0.199 120.133 120.400 -0.114 0.000 2.788 234 D HA 0.184 4.819 4.640 -0.007 0.000 0.289 234 D C 0.743 177.007 176.300 -0.059 0.000 1.340 234 D CA -0.158 53.764 54.000 -0.131 0.000 0.831 234 D CB 0.331 41.000 40.800 -0.218 0.000 1.103 234 D HN 0.074 nan 8.370 nan 0.000 0.476 235 G N 0.895 109.673 108.800 -0.037 0.000 2.712 235 G HA2 0.232 4.188 3.960 -0.007 0.000 0.258 235 G HA3 0.232 4.188 3.960 -0.007 0.000 0.258 235 G C -2.089 172.803 174.900 -0.014 0.000 1.241 235 G CA -0.929 44.161 45.100 -0.016 0.000 0.923 235 G HN 0.145 nan 8.290 nan 0.000 0.548 236 P HA 0.031 nan 4.420 nan 0.000 0.262 236 P C -0.013 177.286 177.300 -0.002 0.000 1.199 236 P CA 0.197 63.295 63.100 -0.002 0.000 0.763 236 P CB 0.457 32.157 31.700 -0.001 0.000 0.790 237 N N -1.524 117.179 118.700 0.004 0.000 2.972 237 N HA -0.183 4.552 4.740 -0.007 0.000 0.225 237 N C 0.463 175.983 175.510 0.016 0.000 0.883 237 N CA 1.845 54.901 53.050 0.010 0.000 1.010 237 N CB -2.040 36.453 38.487 0.011 0.000 1.052 237 N HN 0.626 nan 8.380 nan 0.000 0.598 238 K N 1.078 121.481 120.400 0.005 0.000 2.448 238 K HA 0.480 4.795 4.320 -0.007 0.000 0.278 238 K C 1.013 177.614 176.600 0.001 0.000 1.009 238 K CA 0.793 57.089 56.287 0.015 0.000 0.995 238 K CB -0.782 31.706 32.500 -0.020 0.000 0.917 238 K HN 0.544 nan 8.250 nan 0.000 0.481 239 N N 2.080 120.792 118.700 0.021 0.000 2.378 239 N HA 0.253 4.989 4.740 -0.007 0.000 0.243 239 N C 1.373 176.837 175.510 -0.077 0.000 1.137 239 N CA 0.398 53.441 53.050 -0.011 0.000 0.862 239 N CB -0.253 38.238 38.487 0.007 0.000 1.116 239 N HN 0.641 nan 8.380 nan 0.000 0.499 240 L N -0.303 120.815 121.223 -0.174 0.000 1.976 240 L HA -0.147 4.189 4.340 -0.007 0.000 0.223 240 L C 1.971 178.595 176.870 -0.410 0.000 1.081 240 L CA 2.367 56.998 54.840 -0.348 0.000 0.784 240 L CB -0.785 40.937 42.059 -0.562 0.000 0.896 240 L HN 0.535 nan 8.230 nan 0.000 0.438 241 F N -0.689 119.097 119.950 -0.274 0.000 2.102 241 F HA -0.196 4.328 4.527 -0.007 0.000 0.298 241 F C 2.483 178.177 175.800 -0.177 0.000 1.105 241 F CA 1.132 58.853 58.000 -0.466 0.000 1.239 241 F CB -1.009 37.702 39.000 -0.481 0.000 0.991 241 F HN 0.249 nan 8.300 nan 0.000 0.474 242 A N 0.191 123.074 122.820 0.105 0.000 1.892 242 A HA -0.304 4.012 4.320 -0.007 0.000 0.218 242 A C 2.075 179.699 177.584 0.066 0.000 1.188 242 A CA 2.230 54.327 52.037 0.099 0.000 0.631 242 A CB -0.790 18.252 19.000 0.071 0.000 0.822 242 A HN 0.277 nan 8.150 nan 0.000 0.447 243 K N -0.074 120.321 120.400 -0.008 0.000 2.063 243 K HA -0.053 4.263 4.320 -0.007 0.000 0.208 243 K C 1.791 178.393 176.600 0.003 0.000 1.048 243 K CA 1.543 57.796 56.287 -0.056 0.000 0.928 243 K CB -0.507 31.898 32.500 -0.158 0.000 0.713 243 K HN 0.493 nan 8.250 nan 0.000 0.442 244 L N 0.351 121.589 121.223 0.026 0.000 2.056 244 L HA -0.192 4.144 4.340 -0.007 0.000 0.207 244 L C 1.893 179.002 176.870 0.398 0.000 1.078 244 L CA 1.333 56.281 54.840 0.180 0.000 0.749 244 L CB -0.541 41.604 42.059 0.142 0.000 0.901 244 L HN 0.258 nan 8.230 nan 0.000 0.433 245 D N -0.163 120.470 120.400 0.388 0.000 2.117 245 D HA -0.216 4.420 4.640 -0.007 0.000 0.197 245 D C 2.045 178.488 176.300 0.238 0.000 0.987 245 D CA 1.168 55.404 54.000 0.393 0.000 0.829 245 D CB 0.074 41.062 40.800 0.314 0.000 0.961 245 D HN 0.382 nan 8.370 nan 0.000 0.460 246 E N -0.358 119.939 120.200 0.163 0.000 2.072 246 E HA -0.237 4.109 4.350 -0.007 0.000 0.191 246 E C 2.029 178.677 176.600 0.081 0.000 0.985 246 E CA 0.898 57.356 56.400 0.096 0.000 0.801 246 E CB -0.046 29.690 29.700 0.060 0.000 0.750 246 E HN 0.297 nan 8.360 nan 0.000 0.452 247 H N 0.354 119.431 119.070 0.011 0.000 2.267 247 H HA -0.109 4.442 4.556 -0.007 0.000 0.297 247 H C 1.865 177.173 175.328 -0.034 0.000 1.080 247 H CA 2.624 58.658 56.048 -0.023 0.000 1.278 247 H CB -0.473 29.266 29.762 -0.038 0.000 1.365 247 H HN 0.259 nan 8.280 nan 0.000 0.489 248 A N 1.483 124.280 122.820 -0.038 0.000 1.917 248 A HA -0.249 4.067 4.320 -0.007 0.000 0.219 248 A C 2.491 179.983 177.584 -0.152 0.000 1.182 248 A CA 1.902 53.813 52.037 -0.211 0.000 0.633 248 A CB -0.773 18.069 19.000 -0.263 0.000 0.819 248 A HN 0.469 nan 8.150 nan 0.000 0.448 249 R N 0.131 120.614 120.500 -0.030 0.000 2.083 249 R HA -0.172 4.164 4.340 -0.007 0.000 0.237 249 R C 1.612 177.885 176.300 -0.044 0.000 1.137 249 R CA 2.029 58.127 56.100 -0.004 0.000 0.951 249 R CB -0.807 29.518 30.300 0.041 0.000 0.851 249 R HN 0.551 nan 8.270 nan 0.000 0.434 250 N N 0.818 119.470 118.700 -0.081 0.000 2.149 250 N HA -0.156 4.579 4.740 -0.007 0.000 0.188 250 N C 1.568 177.010 175.510 -0.114 0.000 1.019 250 N CA 1.713 54.709 53.050 -0.089 0.000 0.857 250 N CB -0.373 38.052 38.487 -0.104 0.000 0.997 250 N HN 0.355 nan 8.380 nan 0.000 0.426 251 A N -0.511 122.194 122.820 -0.190 0.000 2.016 251 A HA 0.436 4.752 4.320 -0.007 0.000 0.217 251 A C 0.846 178.376 177.584 -0.090 0.000 1.162 251 A CA 1.136 53.065 52.037 -0.180 0.000 0.662 251 A CB 0.131 18.955 19.000 -0.292 0.000 0.812 251 A HN 0.245 nan 8.150 nan 0.000 0.450 252 A N -0.869 121.925 122.820 -0.044 0.000 2.969 252 A HA 0.585 4.900 4.320 -0.007 0.000 0.303 252 A C -2.109 175.515 177.584 0.066 0.000 1.198 252 A CA -0.660 51.416 52.037 0.066 0.000 0.819 252 A CB 0.330 19.475 19.000 0.241 0.000 1.385 252 A HN 0.031 nan 8.150 nan 0.000 0.479 253 P HA -0.111 nan 4.420 nan 0.000 0.221 253 P C 0.481 177.801 177.300 0.032 0.000 1.145 253 P CA 1.370 64.485 63.100 0.025 0.000 0.795 253 P CB 0.366 32.074 31.700 0.014 0.000 0.775 254 D N -2.298 118.121 120.400 0.032 0.000 2.389 254 D HA 0.113 4.748 4.640 -0.007 0.000 0.206 254 D C 1.489 177.794 176.300 0.008 0.000 1.055 254 D CA 0.573 54.581 54.000 0.012 0.000 0.856 254 D CB 0.186 40.980 40.800 -0.009 0.000 0.957 254 D HN 0.171 nan 8.370 nan 0.000 0.509 255 G N 0.206 109.034 108.800 0.048 0.000 4.144 255 G HA2 0.471 4.427 3.960 -0.007 0.000 0.297 255 G HA3 0.471 4.427 3.960 -0.007 0.000 0.297 255 G C 0.754 175.747 174.900 0.155 0.000 1.090 255 G CA 0.117 45.222 45.100 0.008 0.000 0.870 255 G HN 0.359 nan 8.290 nan 0.000 0.532 256 G N -0.158 108.733 108.800 0.153 0.000 2.796 256 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.226 256 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.226 256 G C -0.228 174.809 174.900 0.227 0.000 1.381 256 G CA -0.508 44.699 45.100 0.180 0.000 0.867 256 G HN 0.730 nan 8.290 nan 0.000 0.552 257 Y N 3.020 123.362 120.300 0.070 0.000 2.597 257 Y HA 0.438 4.983 4.550 -0.007 0.000 0.336 257 Y C 1.137 177.018 175.900 -0.031 0.000 1.216 257 Y CA 0.673 58.777 58.100 0.007 0.000 1.463 257 Y CB 0.467 38.890 38.460 -0.062 0.000 1.303 257 Y HN 0.954 nan 8.280 nan 0.000 0.576 258 N N 2.981 121.135 118.700 -0.910 0.000 2.710 258 N HA 0.332 5.068 4.740 -0.007 0.000 0.257 258 N C -2.012 173.033 175.510 -0.774 0.000 1.327 258 N CA -1.004 51.583 53.050 -0.772 0.000 0.861 258 N CB 2.047 39.935 38.487 -0.999 0.000 1.532 258 N HN 0.641 nan 8.380 nan 0.000 0.499 259 E N 0.103 120.013 120.200 -0.484 0.000 2.293 259 E HA 0.416 4.762 4.350 -0.007 0.000 0.270 259 E C -1.111 175.325 176.600 -0.273 0.000 0.879 259 E CA -0.753 55.473 56.400 -0.290 0.000 0.756 259 E CB 2.414 32.027 29.700 -0.145 0.000 1.208 259 E HN 0.473 nan 8.360 nan 0.000 0.428 260 T N 1.786 116.204 114.554 -0.228 0.000 2.829 260 T HA 0.509 4.855 4.350 -0.007 0.000 0.282 260 T C -0.192 174.304 174.700 -0.339 0.000 0.990 260 T CA -0.583 61.299 62.100 -0.363 0.000 1.028 260 T CB 1.092 69.686 68.868 -0.457 0.000 0.951 260 T HN 0.608 nan 8.240 nan 0.000 0.460 261 T N -0.262 114.050 114.554 -0.403 0.000 2.883 261 T HA 0.722 5.068 4.350 -0.007 0.000 0.296 261 T C -1.554 172.957 174.700 -0.314 0.000 1.117 261 T CA -0.990 60.999 62.100 -0.186 0.000 1.006 261 T CB 1.662 70.566 68.868 0.060 0.000 1.191 261 T HN 0.611 nan 8.240 nan 0.000 0.508 262 W N 1.161 122.501 121.300 0.066 0.000 2.819 262 W HA 0.453 5.111 4.660 -0.004 0.000 0.337 262 W C -2.633 173.908 176.519 0.037 0.000 1.077 262 W CA -2.218 55.154 57.345 0.046 0.000 1.226 262 W CB 2.149 31.633 29.460 0.041 0.000 1.419 262 W HN 0.555 nan 8.180 nan 0.000 0.502 263 P HA 0.331 nan 4.420 nan 0.000 0.278 263 P C -0.804 176.586 177.300 0.150 0.000 1.266 263 P CA -0.192 63.005 63.100 0.162 0.000 0.807 263 P CB 1.858 33.628 31.700 0.116 0.000 1.094 264 V N 1.794 121.761 119.914 0.090 0.000 2.540 264 V HA 0.407 4.522 4.120 -0.007 0.000 0.302 264 V C 0.380 176.502 176.094 0.046 0.000 1.035 264 V CA -0.722 61.612 62.300 0.056 0.000 0.873 264 V CB 1.401 33.236 31.823 0.020 0.000 0.992 264 V HN 0.396 nan 8.190 nan 0.000 0.428 265 I N 1.729 122.331 120.570 0.053 0.000 2.378 265 I HA 0.650 4.815 4.170 -0.007 0.000 0.291 265 I C -0.086 176.045 176.117 0.023 0.000 0.992 265 I CA -0.706 60.629 61.300 0.058 0.000 1.154 265 I CB 1.408 39.465 38.000 0.096 0.000 1.315 265 I HN 0.584 nan 8.210 nan 0.000 0.448 266 R N 5.747 126.235 120.500 -0.019 0.000 2.287 266 R HA 0.216 4.552 4.340 -0.007 0.000 0.327 266 R C 0.094 176.342 176.300 -0.087 0.000 1.109 266 R CA -0.447 55.581 56.100 -0.119 0.000 1.013 266 R CB 0.374 30.613 30.300 -0.101 0.000 1.126 266 R HN 0.881 nan 8.270 nan 0.000 0.503 267 Y N 1.581 121.881 120.300 0.001 0.000 2.509 267 Y HA 0.316 4.861 4.550 -0.009 0.000 0.293 267 Y C 0.125 176.026 175.900 0.001 0.000 1.133 267 Y CA 0.020 58.121 58.100 0.002 0.000 1.283 267 Y CB 0.420 38.880 38.460 0.001 0.000 1.001 267 Y HN 0.341 nan 8.280 nan 0.000 0.555 268 A N 0.570 123.227 122.820 -0.271 0.000 2.465 268 A HA 0.830 5.145 4.320 -0.007 0.000 0.292 268 A C -1.051 176.444 177.584 -0.148 0.000 1.041 268 A CA -0.357 51.612 52.037 -0.112 0.000 0.718 268 A CB 0.618 19.618 19.000 -0.001 0.000 1.266 268 A HN 0.594 nan 8.150 nan 0.000 0.403 269 A N 1.783 124.561 122.820 -0.070 0.000 2.340 269 A HA 0.818 5.133 4.320 -0.007 0.000 0.331 269 A C -0.058 177.505 177.584 -0.035 0.000 1.140 269 A CA -0.411 51.589 52.037 -0.061 0.000 0.801 269 A CB 0.960 19.933 19.000 -0.044 0.000 1.234 269 A HN 0.863 nan 8.150 nan 0.000 0.469 270 E N 0.000 120.180 120.200 -0.033 0.000 2.725 270 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 270 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 270 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440