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 2emd_1_A DATA FIRST_RESID 6 DATA SEQUENCE ELFTGVVPIL VELDGDVNGH KFSVSGEGEG DATYGKLTLK FICTTGKLPV DATA SEQUENCE PWPTLVTTLX XXVQCFSRYP DHMKRHDFFK SAMPEGYVQE RTIFFKDDGN DATA SEQUENCE YKTRAEVKFE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYIMAD DATA SEQUENCE KQKNGIKVNF KIRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS DATA SEQUENCE ALSKDPNEKR DHMVLLEFVT AAGIT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.552 176.600 -0.081 0.000 1.382 6 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 6 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 7 L N -0.033 121.109 121.223 -0.135 0.000 2.131 7 L HA 0.282 4.622 4.340 0.000 0.000 0.206 7 L C 0.983 177.572 176.870 -0.470 0.000 1.087 7 L CA 1.428 56.013 54.840 -0.425 0.000 0.767 7 L CB -0.795 40.866 42.059 -0.664 0.000 0.917 7 L HN 0.196 nan 8.230 nan 0.000 0.441 8 F N -0.876 119.110 119.950 0.060 0.000 2.730 8 F HA 0.149 4.676 4.527 0.000 0.000 0.295 8 F C 2.041 177.908 175.800 0.112 0.000 1.143 8 F CA -0.047 58.020 58.000 0.112 0.000 1.367 8 F CB -0.639 38.392 39.000 0.051 0.000 0.970 8 F HN -0.106 nan 8.300 nan 0.000 0.514 9 T N -0.517 114.126 114.554 0.149 0.000 2.821 9 T HA 0.027 4.377 4.350 0.000 0.000 0.267 9 T C 1.492 176.273 174.700 0.135 0.000 1.046 9 T CA 1.489 63.661 62.100 0.121 0.000 1.139 9 T CB -0.187 68.715 68.868 0.058 0.000 0.871 9 T HN 0.487 nan 8.240 nan 0.000 0.454 10 G N -0.156 108.725 108.800 0.136 0.000 3.264 10 G HA2 0.522 4.483 3.960 0.000 0.000 0.168 10 G HA3 0.522 4.483 3.960 0.000 0.000 0.168 10 G C -1.014 173.991 174.900 0.176 0.000 1.145 10 G CA -0.427 44.756 45.100 0.139 0.000 0.855 10 G HN 0.114 nan 8.290 nan 0.000 0.629 11 V N 0.630 120.620 119.914 0.126 0.000 2.461 11 V HA 0.441 4.561 4.120 0.000 0.000 0.275 11 V C -0.175 175.990 176.094 0.118 0.000 1.047 11 V CA -0.303 62.062 62.300 0.108 0.000 0.955 11 V CB 1.060 32.908 31.823 0.043 0.000 0.988 11 V HN 0.349 nan 8.190 nan 0.000 0.471 12 V N 7.837 127.853 119.914 0.169 0.000 2.459 12 V HA 0.412 4.532 4.120 0.000 0.000 0.295 12 V C -2.356 173.788 176.094 0.084 0.000 1.029 12 V CA -2.119 60.299 62.300 0.197 0.000 0.874 12 V CB 1.987 34.066 31.823 0.426 0.000 0.985 12 V HN 0.725 nan 8.190 nan 0.000 0.438 13 P HA 0.429 nan 4.420 nan 0.000 0.271 13 P C -0.852 176.446 177.300 -0.004 0.000 1.218 13 P CA 0.023 63.123 63.100 -0.001 0.000 0.780 13 P CB 0.646 32.355 31.700 0.016 0.000 0.901 14 I N 2.147 122.683 120.570 -0.057 0.000 2.686 14 I HA 0.405 4.575 4.170 0.000 0.000 0.295 14 I C -0.967 175.121 176.117 -0.048 0.000 1.114 14 I CA -0.932 60.341 61.300 -0.045 0.000 1.038 14 I CB 2.167 40.111 38.000 -0.093 0.000 1.238 14 I HN 0.105 nan 8.210 nan 0.000 0.420 15 L N 6.567 127.781 121.223 -0.015 0.000 2.409 15 L HA 0.676 5.016 4.340 0.000 0.000 0.272 15 L C -1.170 175.727 176.870 0.045 0.000 0.980 15 L CA -0.621 54.220 54.840 0.001 0.000 0.826 15 L CB 2.007 44.068 42.059 0.004 0.000 1.268 15 L HN 0.297 nan 8.230 nan 0.000 0.407 16 V N 4.188 124.158 119.914 0.093 0.000 2.680 16 V HA 0.585 4.705 4.120 0.000 0.000 0.309 16 V C -0.670 175.524 176.094 0.166 0.000 1.052 16 V CA -0.686 61.716 62.300 0.170 0.000 0.908 16 V CB 2.467 34.505 31.823 0.359 0.000 1.001 16 V HN 0.762 nan 8.190 nan 0.000 0.431 17 E N 2.879 123.156 120.200 0.129 0.000 2.278 17 E HA 0.641 4.991 4.350 0.000 0.000 0.272 17 E C -1.618 175.026 176.600 0.072 0.000 0.890 17 E CA -0.490 55.972 56.400 0.103 0.000 0.770 17 E CB 2.752 32.491 29.700 0.065 0.000 1.212 17 E HN 0.605 nan 8.360 nan 0.000 0.415 18 L N 2.730 123.990 121.223 0.062 0.000 2.408 18 L HA 0.579 4.919 4.340 0.000 0.000 0.268 18 L C -1.642 175.175 176.870 -0.088 0.000 0.986 18 L CA -0.531 54.306 54.840 -0.004 0.000 0.820 18 L CB 1.570 43.637 42.059 0.014 0.000 1.303 18 L HN 0.441 nan 8.230 nan 0.000 0.411 19 D N 4.041 124.344 120.400 -0.161 0.000 2.408 19 D HA 0.601 5.241 4.640 0.000 0.000 0.243 19 D C -0.425 175.624 176.300 -0.419 0.000 1.075 19 D CA -0.080 53.765 54.000 -0.258 0.000 0.832 19 D CB 2.304 43.011 40.800 -0.155 0.000 1.162 19 D HN 0.770 nan 8.370 nan 0.000 0.515 20 G N 0.601 108.918 108.800 -0.806 0.000 2.730 20 G HA2 0.508 4.468 3.960 0.000 0.000 0.289 20 G HA3 0.508 4.468 3.960 0.000 0.000 0.289 20 G C -1.475 172.991 174.900 -0.724 0.000 1.341 20 G CA -0.434 44.114 45.100 -0.920 0.000 0.932 20 G HN 0.322 nan 8.290 nan 0.000 0.481 21 D N -0.324 119.859 120.400 -0.362 0.000 2.613 21 D HA 0.339 4.979 4.640 0.000 0.000 0.230 21 D C -1.432 174.890 176.300 0.036 0.000 1.365 21 D CA -0.183 53.755 54.000 -0.102 0.000 0.976 21 D CB 2.009 42.756 40.800 -0.088 0.000 1.415 21 D HN 0.171 nan 8.370 nan 0.000 0.589 22 V N 4.576 124.592 119.914 0.170 0.000 2.378 22 V HA 0.297 4.417 4.120 0.000 0.000 0.288 22 V C 0.449 176.657 176.094 0.190 0.000 1.016 22 V CA -0.654 61.733 62.300 0.145 0.000 0.840 22 V CB 1.173 33.011 31.823 0.026 0.000 0.994 22 V HN 0.680 nan 8.190 nan 0.000 0.431 23 N N 4.067 122.878 118.700 0.185 0.000 2.714 23 N HA -0.218 4.522 4.740 0.000 0.000 0.250 23 N C 1.093 176.601 175.510 -0.003 0.000 1.117 23 N CA 1.961 55.100 53.050 0.148 0.000 0.719 23 N CB -1.095 37.523 38.487 0.219 0.000 1.081 23 N HN 1.424 nan 8.380 nan 0.000 0.557 24 G N -2.520 106.259 108.800 -0.035 0.000 2.195 24 G HA2 -0.290 3.671 3.960 0.000 0.000 0.224 24 G HA3 -0.290 3.671 3.960 0.000 0.000 0.224 24 G C -0.259 174.504 174.900 -0.229 0.000 0.990 24 G CA 0.167 45.173 45.100 -0.156 0.000 0.639 24 G HN 0.668 nan 8.290 nan 0.000 0.514 25 H N 1.253 120.350 119.070 0.045 0.000 2.604 25 H HA 0.612 5.168 4.556 0.000 0.000 0.306 25 H C 0.304 175.702 175.328 0.117 0.000 1.075 25 H CA -0.050 56.038 56.048 0.066 0.000 1.357 25 H CB 1.002 30.798 29.762 0.055 0.000 1.426 25 H HN 0.196 nan 8.280 nan 0.000 0.470 26 K N 3.647 124.156 120.400 0.181 0.000 2.138 26 K HA 0.448 4.768 4.320 0.000 0.000 0.263 26 K C -1.008 175.706 176.600 0.190 0.000 0.965 26 K CA -0.699 55.636 56.287 0.079 0.000 0.868 26 K CB 1.348 33.844 32.500 -0.006 0.000 1.083 26 K HN 0.477 nan 8.250 nan 0.000 0.443 27 F N -2.188 117.737 119.950 -0.042 0.000 2.711 27 F HA 0.653 5.180 4.527 0.000 0.000 0.313 27 F C -0.994 174.778 175.800 -0.047 0.000 1.141 27 F CA -0.994 56.974 58.000 -0.053 0.000 0.941 27 F CB 1.495 40.434 39.000 -0.102 0.000 1.349 27 F HN 0.244 nan 8.300 nan 0.000 0.464 28 S N 0.585 116.375 115.700 0.149 0.000 2.549 28 S HA 0.826 5.296 4.470 0.000 0.000 0.280 28 S C -1.511 173.204 174.600 0.192 0.000 1.109 28 S CA -0.759 57.477 58.200 0.060 0.000 0.905 28 S CB 2.164 65.384 63.200 0.033 0.000 1.081 28 S HN 0.641 nan 8.310 nan 0.000 0.477 29 V N 1.751 121.775 119.914 0.184 0.000 2.709 29 V HA 0.670 4.790 4.120 0.000 0.000 0.308 29 V C -0.396 175.852 176.094 0.257 0.000 1.062 29 V CA -0.539 61.927 62.300 0.277 0.000 0.901 29 V CB 2.144 34.157 31.823 0.317 0.000 1.003 29 V HN 0.837 nan 8.190 nan 0.000 0.425 30 S N 1.696 117.568 115.700 0.287 0.000 2.503 30 S HA 0.908 5.378 4.470 0.000 0.000 0.301 30 S C 0.050 174.820 174.600 0.284 0.000 1.087 30 S CA -0.359 57.978 58.200 0.227 0.000 1.042 30 S CB 1.910 65.194 63.200 0.141 0.000 1.043 30 S HN 1.186 nan 8.310 nan 0.000 0.489 31 G N 1.352 110.280 108.800 0.213 0.000 2.659 31 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 31 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 31 G C -1.831 172.982 174.900 -0.144 0.000 1.369 31 G CA -0.579 44.500 45.100 -0.035 0.000 0.937 31 G HN 0.559 nan 8.290 nan 0.000 0.485 32 E N -0.804 119.224 120.200 -0.287 0.000 2.356 32 E HA 0.687 5.037 4.350 0.000 0.000 0.275 32 E C -0.118 176.321 176.600 -0.269 0.000 0.904 32 E CA -0.718 55.561 56.400 -0.202 0.000 0.757 32 E CB 2.788 32.407 29.700 -0.135 0.000 1.232 32 E HN 0.929 nan 8.360 nan 0.000 0.442 33 G N 1.313 109.987 108.800 -0.211 0.000 2.500 33 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 33 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 33 G C -1.490 173.294 174.900 -0.193 0.000 1.242 33 G CA -0.640 44.325 45.100 -0.225 0.000 0.859 33 G HN 0.409 nan 8.290 nan 0.000 0.481 34 E N -1.429 118.630 120.200 -0.234 0.000 2.383 34 E HA 0.572 4.922 4.350 0.000 0.000 0.275 34 E C -0.740 175.622 176.600 -0.396 0.000 0.918 34 E CA -0.945 55.312 56.400 -0.238 0.000 0.764 34 E CB 2.661 32.266 29.700 -0.159 0.000 1.252 34 E HN 0.810 nan 8.360 nan 0.000 0.449 35 G N 0.698 109.180 108.800 -0.530 0.000 2.524 35 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 35 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 35 G C -1.445 173.359 174.900 -0.159 0.000 1.279 35 G CA -0.306 44.290 45.100 -0.840 0.000 0.974 35 G HN 0.372 nan 8.290 nan 0.000 0.484 36 D N 1.041 121.476 120.400 0.059 0.000 2.358 36 D HA 0.433 5.073 4.640 0.000 0.000 0.253 36 D C 1.024 177.550 176.300 0.377 0.000 1.288 36 D CA -0.201 53.964 54.000 0.275 0.000 0.950 36 D CB 1.570 42.497 40.800 0.212 0.000 1.197 36 D HN 0.371 nan 8.370 nan 0.000 0.550 37 A N 2.415 125.525 122.820 0.483 0.000 2.067 37 A HA -0.082 4.238 4.320 0.000 0.000 0.219 37 A C 1.923 179.642 177.584 0.226 0.000 1.158 37 A CA 1.303 53.545 52.037 0.341 0.000 0.661 37 A CB -0.159 18.993 19.000 0.254 0.000 0.801 37 A HN 0.538 nan 8.150 nan 0.000 0.452 38 T N -1.393 113.296 114.554 0.224 0.000 2.788 38 T HA -0.139 4.211 4.350 0.000 0.000 0.268 38 T C 1.324 175.978 174.700 -0.076 0.000 1.044 38 T CA 1.815 63.956 62.100 0.069 0.000 1.139 38 T CB -0.345 68.567 68.868 0.072 0.000 0.867 38 T HN 0.652 nan 8.240 nan 0.000 0.454 39 Y N -0.058 120.320 120.300 0.131 0.000 2.442 39 Y HA 0.408 4.958 4.550 0.000 0.000 0.250 39 Y C 1.772 177.775 175.900 0.171 0.000 1.113 39 Y CA -0.274 57.911 58.100 0.143 0.000 1.273 39 Y CB 0.249 38.803 38.460 0.157 0.000 1.138 39 Y HN 0.267 nan 8.280 nan 0.000 0.522 40 G N 1.522 110.488 108.800 0.277 0.000 2.256 40 G HA2 -0.313 3.647 3.960 0.000 0.000 0.272 40 G HA3 -0.313 3.647 3.960 0.000 0.000 0.272 40 G C 0.005 175.005 174.900 0.168 0.000 1.076 40 G CA 0.348 45.577 45.100 0.214 0.000 0.882 40 G HN 0.317 nan 8.290 nan 0.000 0.497 41 K N -0.418 120.031 120.400 0.082 0.000 2.259 41 K HA 0.833 5.154 4.320 0.000 0.000 0.252 41 K C -0.342 176.094 176.600 -0.274 0.000 0.936 41 K CA -1.031 55.109 56.287 -0.246 0.000 0.810 41 K CB 1.051 33.422 32.500 -0.215 0.000 1.143 41 K HN 0.172 nan 8.250 nan 0.000 0.427 42 L N 2.058 123.044 121.223 -0.395 0.000 2.422 42 L HA 0.461 4.801 4.340 0.000 0.000 0.264 42 L C -1.039 175.636 176.870 -0.324 0.000 0.984 42 L CA -0.754 53.879 54.840 -0.345 0.000 0.819 42 L CB 2.701 44.602 42.059 -0.264 0.000 1.330 42 L HN 0.681 nan 8.230 nan 0.000 0.410 43 T N 3.608 117.991 114.554 -0.284 0.000 2.890 43 T HA 0.641 4.992 4.350 0.000 0.000 0.295 43 T C -0.975 173.576 174.700 -0.248 0.000 0.993 43 T CA -0.454 61.504 62.100 -0.236 0.000 0.979 43 T CB 1.457 70.202 68.868 -0.205 0.000 0.967 43 T HN 0.045 nan 8.240 nan 0.000 0.441 44 L N 2.506 123.573 121.223 -0.258 0.000 2.371 44 L HA 0.672 5.012 4.340 0.000 0.000 0.262 44 L C -0.263 176.293 176.870 -0.523 0.000 1.006 44 L CA -0.914 53.665 54.840 -0.436 0.000 0.818 44 L CB 2.176 43.947 42.059 -0.480 0.000 1.354 44 L HN 0.567 nan 8.230 nan 0.000 0.415 45 K N 1.809 121.804 120.400 -0.676 0.000 2.507 45 K HA 0.634 4.954 4.320 0.000 0.000 0.252 45 K C -1.741 174.486 176.600 -0.621 0.000 0.943 45 K CA -0.336 55.663 56.287 -0.480 0.000 0.808 45 K CB 1.194 33.551 32.500 -0.238 0.000 1.142 45 K HN 0.276 nan 8.250 nan 0.000 0.426 46 F N 4.137 124.048 119.950 -0.064 0.000 2.492 46 F HA 0.543 5.070 4.527 0.000 0.000 0.327 46 F C 0.162 175.994 175.800 0.053 0.000 1.079 46 F CA -1.021 56.985 58.000 0.010 0.000 0.967 46 F CB 1.294 40.321 39.000 0.045 0.000 1.169 46 F HN 0.147 nan 8.300 nan 0.000 0.472 47 I N 1.717 122.528 120.570 0.402 0.000 2.582 47 I HA 0.164 4.334 4.170 0.000 0.000 0.292 47 I C -0.722 175.685 176.117 0.484 0.000 1.066 47 I CA -0.762 60.767 61.300 0.383 0.000 1.053 47 I CB 1.603 39.731 38.000 0.214 0.000 1.241 47 I HN 0.607 nan 8.210 nan 0.000 0.421 48 C N 5.778 125.387 119.300 0.516 0.000 2.464 48 C HA 0.290 4.750 4.460 0.000 0.000 0.370 48 C C 1.804 176.926 174.990 0.220 0.000 1.267 48 C CA 0.004 59.215 59.018 0.322 0.000 1.781 48 C CB -0.712 27.134 27.740 0.177 0.000 2.431 48 C HN 0.976 nan 8.230 nan 0.000 0.556 49 T N 0.749 115.414 114.554 0.185 0.000 3.129 49 T HA -0.025 4.325 4.350 0.000 0.000 0.251 49 T C 1.071 175.831 174.700 0.101 0.000 1.117 49 T CA 1.062 63.240 62.100 0.130 0.000 1.034 49 T CB -0.389 68.545 68.868 0.111 0.000 0.968 49 T HN 0.854 nan 8.240 nan 0.000 0.526 50 T N -2.102 112.517 114.554 0.108 0.000 3.134 50 T HA 0.642 4.992 4.350 0.000 0.000 0.260 50 T C 1.235 175.976 174.700 0.068 0.000 1.027 50 T CA 0.071 62.222 62.100 0.086 0.000 0.913 50 T CB 0.141 69.071 68.868 0.104 0.000 1.046 50 T HN 0.803 nan 8.240 nan 0.000 0.553 51 G N 1.819 110.660 108.800 0.067 0.000 2.541 51 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 51 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 51 G C -1.374 173.546 174.900 0.034 0.000 1.191 51 G CA -0.903 44.224 45.100 0.045 0.000 1.217 51 G HN 0.525 nan 8.290 nan 0.000 0.566 52 K N 0.162 120.555 120.400 -0.012 0.000 2.130 52 K HA 0.651 4.971 4.320 0.000 0.000 0.268 52 K C -0.390 176.117 176.600 -0.155 0.000 0.983 52 K CA -0.709 55.545 56.287 -0.055 0.000 0.893 52 K CB 2.206 34.661 32.500 -0.075 0.000 1.066 52 K HN 0.397 nan 8.250 nan 0.000 0.450 53 L N 5.442 126.504 121.223 -0.269 0.000 2.410 53 L HA 0.095 4.435 4.340 0.000 0.000 0.273 53 L C -1.472 175.122 176.870 -0.460 0.000 1.152 53 L CA -1.156 53.351 54.840 -0.554 0.000 0.855 53 L CB 0.660 42.149 42.059 -0.950 0.000 1.129 53 L HN 0.593 nan 8.230 nan 0.000 0.463 54 P HA -0.028 nan 4.420 nan 0.000 0.229 54 P C -0.183 176.917 177.300 -0.334 0.000 1.160 54 P CA 0.634 63.499 63.100 -0.392 0.000 0.777 54 P CB 0.069 31.523 31.700 -0.411 0.000 0.814 55 V N -4.952 114.629 119.914 -0.556 0.000 3.046 55 V HA 0.686 4.806 4.120 0.000 0.000 0.316 55 V C -3.112 172.619 176.094 -0.604 0.000 1.104 55 V CA -3.368 58.559 62.300 -0.622 0.000 1.006 55 V CB 1.210 32.702 31.823 -0.552 0.000 1.058 55 V HN -0.322 nan 8.190 nan 0.000 0.440 56 P HA 0.206 nan 4.420 nan 0.000 0.271 56 P C -0.125 177.109 177.300 -0.109 0.000 1.216 56 P CA 0.154 63.074 63.100 -0.300 0.000 0.771 56 P CB 0.398 31.947 31.700 -0.252 0.000 0.864 57 W N 4.242 125.556 121.300 0.023 0.000 2.305 57 W HA -0.170 4.490 4.660 0.000 0.000 0.308 57 W C -0.637 175.932 176.519 0.084 0.000 1.226 57 W CA 1.505 58.895 57.345 0.074 0.000 1.253 57 W CB -2.436 27.157 29.460 0.221 0.000 1.146 57 W HN 0.552 nan 8.180 nan 0.000 0.507 58 P HA -0.214 nan 4.420 nan 0.000 0.218 58 P C 1.597 179.122 177.300 0.376 0.000 1.146 58 P CA 2.851 66.163 63.100 0.353 0.000 0.813 58 P CB -0.556 31.325 31.700 0.302 0.000 0.778 59 T N -3.905 110.750 114.554 0.169 0.000 3.007 59 T HA -0.042 4.308 4.350 0.000 0.000 0.270 59 T C 1.482 176.462 174.700 0.467 0.000 1.107 59 T CA 0.870 63.136 62.100 0.278 0.000 1.118 59 T CB -0.912 68.026 68.868 0.118 0.000 0.889 59 T HN 0.091 nan 8.240 nan 0.000 0.506 60 L N 0.223 121.634 121.223 0.314 0.000 2.616 60 L HA 0.231 4.571 4.340 0.000 0.000 0.229 60 L C 2.491 179.458 176.870 0.162 0.000 1.110 60 L CA -0.115 54.864 54.840 0.232 0.000 0.884 60 L CB -0.112 42.009 42.059 0.102 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.644 120.666 119.914 0.179 0.000 2.250 61 V HA -0.361 3.759 4.120 0.000 0.000 0.250 61 V C 2.791 178.922 176.094 0.060 0.000 1.060 61 V CA 2.833 65.145 62.300 0.019 0.000 1.030 61 V CB -1.100 30.604 31.823 -0.198 0.000 0.643 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.218 111.465 114.554 0.214 0.000 2.881 62 T HA -0.186 4.164 4.350 0.000 0.000 0.270 62 T C 1.687 176.532 174.700 0.242 0.000 1.068 62 T CA 1.927 64.178 62.100 0.251 0.000 1.131 62 T CB -0.578 68.533 68.868 0.405 0.000 0.871 62 T HN 0.487 nan 8.240 nan 0.000 0.479 63 T N 1.785 116.477 114.554 0.231 0.000 2.851 63 T HA 0.295 4.645 4.350 0.000 0.000 0.262 63 T C 0.987 175.748 174.700 0.101 0.000 1.043 63 T CA 0.322 62.528 62.100 0.177 0.000 1.140 63 T CB -0.303 68.662 68.868 0.162 0.000 0.872 63 T HN 0.310 nan 8.240 nan 0.000 0.446 69 Q N -0.152 119.587 119.800 -0.101 0.000 2.561 69 Q HA -0.157 4.183 4.340 0.000 0.000 0.217 69 Q C 1.983 177.629 176.000 -0.591 0.000 0.980 69 Q CA 1.532 57.053 55.803 -0.471 0.000 0.927 69 Q CB -0.200 27.976 28.738 -0.937 0.000 0.980 69 Q HN 1.048 nan 8.270 nan 0.000 0.525 70 C N -1.895 117.219 119.300 -0.310 0.000 2.472 70 C HA 0.062 4.522 4.460 0.000 0.000 0.278 70 C C 1.538 176.129 174.990 -0.665 0.000 1.447 70 C CA -0.442 58.324 59.018 -0.420 0.000 1.773 70 C CB -1.253 26.240 27.740 -0.411 0.000 1.793 70 C HN 0.256 nan 8.230 nan 0.000 0.544 71 F N 2.338 122.187 119.950 -0.167 0.000 2.773 71 F HA 0.203 4.730 4.527 0.000 0.000 0.304 71 F C 1.526 177.306 175.800 -0.034 0.000 1.129 71 F CA -0.002 57.954 58.000 -0.073 0.000 1.378 71 F CB -0.495 38.507 39.000 0.002 0.000 1.095 71 F HN 0.059 nan 8.300 nan 0.000 0.565 72 S N 0.668 116.412 115.700 0.072 0.000 2.579 72 S HA 0.127 4.597 4.470 0.000 0.000 0.275 72 S C 0.447 175.134 174.600 0.145 0.000 1.345 72 S CA -0.633 57.622 58.200 0.093 0.000 1.031 72 S CB 0.692 63.945 63.200 0.088 0.000 0.892 72 S HN 0.288 nan 8.310 nan 0.000 0.529 73 R N 1.478 122.028 120.500 0.083 0.000 2.202 73 R HA 0.226 4.566 4.340 0.000 0.000 0.334 73 R C -1.691 174.609 176.300 -0.000 0.000 1.036 73 R CA -0.213 55.933 56.100 0.076 0.000 0.878 73 R CB 0.166 30.494 30.300 0.046 0.000 1.067 73 R HN 0.587 nan 8.270 nan 0.000 0.457 74 Y N 6.113 126.392 120.300 -0.036 0.000 2.335 74 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 74 Y C -1.863 173.980 175.900 -0.095 0.000 0.987 74 Y CA -2.312 55.743 58.100 -0.075 0.000 1.140 74 Y CB 1.680 40.095 38.460 -0.074 0.000 1.173 74 Y HN 0.616 nan 8.280 nan 0.000 0.486 75 P HA 0.046 nan 4.420 nan 0.000 0.270 75 P C 0.016 177.284 177.300 -0.053 0.000 1.223 75 P CA 0.105 63.170 63.100 -0.059 0.000 0.785 75 P CB 0.923 32.572 31.700 -0.084 0.000 0.923 76 D N -0.247 120.170 120.400 0.029 0.000 2.158 76 D HA -0.240 4.400 4.640 0.000 0.000 0.197 76 D C 1.544 177.871 176.300 0.045 0.000 0.995 76 D CA 1.336 55.360 54.000 0.040 0.000 0.846 76 D CB -0.373 40.461 40.800 0.058 0.000 0.941 76 D HN 0.618 nan 8.370 nan 0.000 0.456 77 H N -0.522 118.559 119.070 0.018 0.000 2.555 77 H HA 0.102 4.659 4.556 0.000 0.000 0.269 77 H C 1.181 176.538 175.328 0.048 0.000 0.988 77 H CA 0.569 56.629 56.048 0.021 0.000 1.178 77 H CB -0.184 29.588 29.762 0.017 0.000 1.373 77 H HN 0.251 nan 8.280 nan 0.000 0.588 78 M N 0.221 119.616 119.600 -0.342 0.000 2.346 78 M HA 0.116 4.596 4.480 0.000 0.000 0.280 78 M C 1.327 177.639 176.300 0.019 0.000 1.075 78 M CA -0.253 54.963 55.300 -0.140 0.000 0.989 78 M CB 0.604 33.039 32.600 -0.275 0.000 1.447 78 M HN -0.072 nan 8.290 nan 0.000 0.511 79 K N 1.581 121.952 120.400 -0.049 0.000 2.127 79 K HA -0.168 4.152 4.320 0.000 0.000 0.208 79 K C 1.734 178.223 176.600 -0.185 0.000 1.047 79 K CA 1.545 57.783 56.287 -0.082 0.000 0.927 79 K CB -0.349 32.114 32.500 -0.063 0.000 0.716 79 K HN 0.535 nan 8.250 nan 0.000 0.450 80 R N -0.292 120.047 120.500 -0.268 0.000 2.323 80 R HA -0.005 4.335 4.340 0.000 0.000 0.198 80 R C 0.501 176.537 176.300 -0.441 0.000 0.988 80 R CA 0.980 56.871 56.100 -0.349 0.000 1.041 80 R CB -0.374 29.711 30.300 -0.358 0.000 0.926 80 R HN 0.310 nan 8.270 nan 0.000 0.476 81 H N -0.547 118.435 119.070 -0.147 0.000 2.542 81 H HA 0.165 4.721 4.556 0.000 0.000 0.283 81 H C -0.537 174.623 175.328 -0.280 0.000 1.059 81 H CA -0.490 55.471 56.048 -0.145 0.000 1.162 81 H CB 0.515 30.157 29.762 -0.199 0.000 1.539 81 H HN 0.132 nan 8.280 nan 0.000 0.543 82 D N 0.766 120.897 120.400 -0.447 0.000 2.517 82 D HA -0.065 4.575 4.640 0.000 0.000 0.220 82 D C 0.868 176.952 176.300 -0.360 0.000 1.158 82 D CA -0.284 53.265 54.000 -0.753 0.000 0.992 82 D CB -0.370 39.897 40.800 -0.888 0.000 1.058 82 D HN 0.276 nan 8.370 nan 0.000 0.516 83 F N 2.936 122.644 119.950 -0.403 0.000 2.095 83 F HA -0.220 4.308 4.527 0.000 0.000 0.298 83 F C 1.288 176.862 175.800 -0.376 0.000 1.104 83 F CA 1.483 59.239 58.000 -0.406 0.000 1.232 83 F CB -0.268 38.395 39.000 -0.561 0.000 0.987 83 F HN 0.170 nan 8.300 nan 0.000 0.475 84 F N 1.147 120.983 119.950 -0.190 0.000 2.065 84 F HA -0.237 4.290 4.527 0.000 0.000 0.298 84 F C 2.436 178.113 175.800 -0.205 0.000 1.112 84 F CA 2.096 59.977 58.000 -0.200 0.000 1.212 84 F CB -1.164 37.803 39.000 -0.054 0.000 0.975 84 F HN -0.095 nan 8.300 nan 0.000 0.476 85 K N -0.007 120.319 120.400 -0.123 0.000 2.116 85 K HA -0.085 4.235 4.320 0.000 0.000 0.203 85 K C 2.272 178.835 176.600 -0.063 0.000 1.052 85 K CA 1.338 57.538 56.287 -0.146 0.000 0.952 85 K CB -0.428 31.911 32.500 -0.268 0.000 0.729 85 K HN 0.306 nan 8.250 nan 0.000 0.446 86 S N 0.871 116.456 115.700 -0.192 0.000 2.469 86 S HA -0.080 4.391 4.470 0.000 0.000 0.238 86 S C 1.891 176.373 174.600 -0.198 0.000 0.998 86 S CA 0.967 59.056 58.200 -0.185 0.000 0.957 86 S CB -0.089 62.972 63.200 -0.231 0.000 0.764 86 S HN 0.266 nan 8.310 nan 0.000 0.514 87 A N 0.711 123.368 122.820 -0.271 0.000 2.275 87 A HA 0.469 4.789 4.320 0.000 0.000 0.212 87 A C 0.895 178.485 177.584 0.010 0.000 1.201 87 A CA -0.139 51.783 52.037 -0.193 0.000 0.843 87 A CB -0.195 18.609 19.000 -0.327 0.000 0.873 87 A HN 0.500 nan 8.150 nan 0.000 0.492 88 M N 0.137 119.784 119.600 0.079 0.000 2.359 88 M HA 0.251 4.732 4.480 0.000 0.000 0.322 88 M C -1.616 174.739 176.300 0.091 0.000 1.166 88 M CA -2.145 53.263 55.300 0.179 0.000 1.067 88 M CB 0.315 33.157 32.600 0.403 0.000 1.523 88 M HN -0.012 nan 8.290 nan 0.000 0.467 89 P HA 0.057 nan 4.420 nan 0.000 0.251 89 P C 0.328 177.717 177.300 0.148 0.000 1.223 89 P CA 0.710 63.915 63.100 0.175 0.000 0.796 89 P CB 0.317 32.023 31.700 0.010 0.000 1.068 90 E N 0.699 120.947 120.200 0.080 0.000 2.209 90 E HA 0.089 4.439 4.350 0.000 0.000 0.196 90 E C 1.401 178.033 176.600 0.054 0.000 0.993 90 E CA 1.312 57.748 56.400 0.061 0.000 0.819 90 E CB -0.790 28.937 29.700 0.046 0.000 0.745 90 E HN 0.399 nan 8.360 nan 0.000 0.477 91 G N -0.680 108.152 108.800 0.054 0.000 2.698 91 G HA2 -0.100 3.860 3.960 0.000 0.000 0.225 91 G HA3 -0.100 3.860 3.960 0.000 0.000 0.225 91 G C -0.854 174.065 174.900 0.032 0.000 1.345 91 G CA -0.454 44.621 45.100 -0.041 0.000 0.871 91 G HN 0.287 nan 8.290 nan 0.000 0.540 92 Y N -3.768 116.604 120.300 0.120 0.000 2.655 92 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 92 Y C -0.334 175.664 175.900 0.164 0.000 1.154 92 Y CA -1.549 56.651 58.100 0.168 0.000 1.055 92 Y CB 0.955 39.582 38.460 0.279 0.000 1.295 92 Y HN 0.827 nan 8.280 nan 0.000 0.465 93 V N 2.270 122.444 119.914 0.434 0.000 2.435 93 V HA 0.415 4.535 4.120 0.000 0.000 0.290 93 V C -0.669 175.656 176.094 0.385 0.000 1.030 93 V CA -0.555 61.926 62.300 0.303 0.000 0.881 93 V CB 1.331 33.269 31.823 0.191 0.000 0.983 93 V HN 0.817 nan 8.190 nan 0.000 0.445 94 Q N 3.787 123.794 119.800 0.344 0.000 2.333 94 Q HA 0.510 4.851 4.340 0.000 0.000 0.268 94 Q C -0.883 175.238 176.000 0.201 0.000 1.007 94 Q CA -0.457 55.532 55.803 0.310 0.000 0.810 94 Q CB 1.574 30.546 28.738 0.390 0.000 1.264 94 Q HN 0.789 nan 8.270 nan 0.000 0.452 95 E N 3.237 123.534 120.200 0.162 0.000 2.238 95 E HA 0.564 4.914 4.350 0.000 0.000 0.267 95 E C -0.985 175.687 176.600 0.120 0.000 0.887 95 E CA -0.817 55.656 56.400 0.121 0.000 0.769 95 E CB 2.052 31.808 29.700 0.093 0.000 1.187 95 E HN 0.449 nan 8.360 nan 0.000 0.416 96 R N 0.812 121.368 120.500 0.095 0.000 2.774 96 R HA 0.537 4.877 4.340 0.000 0.000 0.272 96 R C -1.133 175.167 176.300 -0.001 0.000 1.000 96 R CA -0.855 55.289 56.100 0.073 0.000 0.906 96 R CB 2.490 32.841 30.300 0.085 0.000 1.227 96 R HN 0.373 nan 8.270 nan 0.000 0.468 97 T N 2.192 116.711 114.554 -0.059 0.000 2.890 97 T HA 0.470 4.820 4.350 0.000 0.000 0.295 97 T C -0.334 174.132 174.700 -0.389 0.000 0.993 97 T CA -0.464 61.479 62.100 -0.261 0.000 0.979 97 T CB 0.728 69.389 68.868 -0.345 0.000 0.967 97 T HN 0.303 nan 8.240 nan 0.000 0.441 98 I N 3.973 124.255 120.570 -0.481 0.000 2.328 98 I HA 0.407 4.577 4.170 0.000 0.000 0.287 98 I C -0.812 174.913 176.117 -0.653 0.000 1.012 98 I CA -0.713 60.193 61.300 -0.658 0.000 1.195 98 I CB 0.830 38.404 38.000 -0.710 0.000 1.350 98 I HN 0.519 nan 8.210 nan 0.000 0.464 99 F N 6.156 125.909 119.950 -0.328 0.000 2.391 99 F HA 0.390 4.917 4.527 0.000 0.000 0.359 99 F C -0.047 175.551 175.800 -0.336 0.000 1.122 99 F CA -0.444 57.421 58.000 -0.224 0.000 1.120 99 F CB 0.463 39.416 39.000 -0.079 0.000 1.142 99 F HN 0.220 nan 8.300 nan 0.000 0.483 100 F N 3.204 123.140 119.950 -0.023 0.000 2.424 100 F HA 0.226 4.753 4.527 0.000 0.000 0.356 100 F C 0.802 176.594 175.800 -0.014 0.000 1.110 100 F CA -0.755 57.227 58.000 -0.031 0.000 1.161 100 F CB 0.677 39.640 39.000 -0.063 0.000 1.115 100 F HN 0.336 nan 8.300 nan 0.000 0.507 101 K N 4.051 124.538 120.400 0.144 0.000 2.472 101 K HA -0.082 4.238 4.320 0.000 0.000 0.280 101 K C -0.032 176.611 176.600 0.071 0.000 1.028 101 K CA 0.481 56.815 56.287 0.078 0.000 1.045 101 K CB 0.160 32.691 32.500 0.052 0.000 0.902 101 K HN 0.715 nan 8.250 nan 0.000 0.478 102 D N 1.955 122.374 120.400 0.032 0.000 2.945 102 D HA -0.207 4.433 4.640 0.000 0.000 0.225 102 D C -0.351 175.953 176.300 0.007 0.000 1.158 102 D CA 1.327 55.336 54.000 0.015 0.000 0.805 102 D CB -0.469 40.343 40.800 0.020 0.000 1.098 102 D HN 0.701 nan 8.370 nan 0.000 0.426 103 D N -2.103 118.291 120.400 -0.010 0.000 3.236 103 D HA 0.552 5.192 4.640 0.000 0.000 0.325 103 D C 0.737 176.867 176.300 -0.284 0.000 1.352 103 D CA 0.301 54.244 54.000 -0.095 0.000 0.979 103 D CB 0.540 41.327 40.800 -0.021 0.000 1.410 103 D HN 0.018 nan 8.370 nan 0.000 0.588 104 G N -0.828 107.467 108.800 -0.840 0.000 2.509 104 G HA2 0.511 4.471 3.960 0.000 0.000 0.269 104 G HA3 0.511 4.471 3.960 0.000 0.000 0.269 104 G C -0.582 173.854 174.900 -0.774 0.000 1.416 104 G CA -0.197 44.202 45.100 -1.169 0.000 1.052 104 G HN 0.688 nan 8.290 nan 0.000 0.542 105 N N -3.105 115.290 118.700 -0.508 0.000 2.331 105 N HA 0.433 5.173 4.740 0.000 0.000 0.280 105 N C -1.918 173.802 175.510 0.351 0.000 1.155 105 N CA -0.815 52.215 53.050 -0.033 0.000 0.822 105 N CB 1.554 39.929 38.487 -0.186 0.000 1.619 105 N HN 0.309 nan 8.380 nan 0.000 0.476 106 Y N 0.034 120.462 120.300 0.214 0.000 2.361 106 Y HA 0.608 5.158 4.550 0.000 0.000 0.332 106 Y C -0.126 175.762 175.900 -0.021 0.000 1.101 106 Y CA -0.985 57.221 58.100 0.177 0.000 1.137 106 Y CB 1.682 40.277 38.460 0.225 0.000 1.207 106 Y HN 0.589 nan 8.280 nan 0.000 0.463 107 K N 1.323 121.812 120.400 0.148 0.000 2.376 107 K HA 0.615 4.935 4.320 0.000 0.000 0.257 107 K C -0.828 175.798 176.600 0.043 0.000 0.939 107 K CA -0.439 55.871 56.287 0.037 0.000 0.809 107 K CB 1.272 33.780 32.500 0.014 0.000 1.121 107 K HN 0.753 nan 8.250 nan 0.000 0.425 108 T N 0.109 114.690 114.554 0.044 0.000 2.906 108 T HA 0.625 4.975 4.350 0.000 0.000 0.295 108 T C -0.872 173.860 174.700 0.054 0.000 1.075 108 T CA -1.031 61.095 62.100 0.043 0.000 1.005 108 T CB 1.647 70.557 68.868 0.069 0.000 1.136 108 T HN 0.450 nan 8.240 nan 0.000 0.498 109 R N 0.527 121.056 120.500 0.049 0.000 2.533 109 R HA 0.711 5.051 4.340 0.000 0.000 0.288 109 R C -1.655 174.685 176.300 0.067 0.000 1.039 109 R CA -0.600 55.538 56.100 0.063 0.000 0.909 109 R CB 1.836 32.163 30.300 0.045 0.000 1.195 109 R HN 1.063 nan 8.270 nan 0.000 0.438 110 A N 3.246 126.124 122.820 0.097 0.000 2.515 110 A HA 0.556 4.876 4.320 0.000 0.000 0.296 110 A C -1.361 176.279 177.584 0.094 0.000 1.094 110 A CA -0.737 51.354 52.037 0.090 0.000 0.718 110 A CB 1.926 20.993 19.000 0.111 0.000 1.307 110 A HN 0.711 nan 8.150 nan 0.000 0.408 111 E N 0.397 120.628 120.200 0.051 0.000 2.165 111 E HA 0.460 4.810 4.350 0.000 0.000 0.266 111 E C -1.373 175.197 176.600 -0.050 0.000 0.889 111 E CA -0.663 55.747 56.400 0.018 0.000 0.756 111 E CB 2.296 32.005 29.700 0.016 0.000 1.131 111 E HN 0.612 nan 8.360 nan 0.000 0.411 112 V N 3.472 123.274 119.914 -0.187 0.000 2.444 112 V HA 0.680 4.800 4.120 0.000 0.000 0.294 112 V C -0.963 174.925 176.094 -0.344 0.000 1.022 112 V CA -0.191 61.939 62.300 -0.284 0.000 0.850 112 V CB 0.795 32.428 31.823 -0.317 0.000 0.992 112 V HN 0.763 nan 8.190 nan 0.000 0.426 113 K N 4.391 124.668 120.400 -0.205 0.000 2.617 113 K HA 0.526 4.846 4.320 0.000 0.000 0.293 113 K C -1.698 174.818 176.600 -0.140 0.000 1.034 113 K CA -0.905 55.306 56.287 -0.127 0.000 0.884 113 K CB 1.346 33.823 32.500 -0.039 0.000 1.541 113 K HN 0.403 nan 8.250 nan 0.000 0.409 114 F N 1.357 121.291 119.950 -0.027 0.000 2.396 114 F HA 0.276 4.803 4.527 0.000 0.000 0.343 114 F C -0.015 175.773 175.800 -0.019 0.000 1.104 114 F CA 0.140 58.124 58.000 -0.026 0.000 1.161 114 F CB 1.475 40.443 39.000 -0.053 0.000 1.146 114 F HN 0.422 nan 8.300 nan 0.000 0.522 115 E N 2.614 122.916 120.200 0.170 0.000 2.331 115 E HA 0.451 4.801 4.350 0.000 0.000 0.243 115 E C 0.425 177.095 176.600 0.118 0.000 0.925 115 E CA -0.190 56.273 56.400 0.105 0.000 0.760 115 E CB 1.125 30.856 29.700 0.051 0.000 1.254 115 E HN 0.870 nan 8.360 nan 0.000 0.419 116 G N 3.779 112.645 108.800 0.109 0.000 2.527 116 G HA2 -0.332 3.628 3.960 0.000 0.000 0.262 116 G HA3 -0.332 3.628 3.960 0.000 0.000 0.262 116 G C 0.426 175.397 174.900 0.119 0.000 1.153 116 G CA 0.292 45.437 45.100 0.075 0.000 0.954 116 G HN 0.635 nan 8.290 nan 0.000 0.552 117 D N 0.398 120.869 120.400 0.118 0.000 2.369 117 D HA 0.242 4.882 4.640 0.000 0.000 0.211 117 D C 0.923 177.394 176.300 0.284 0.000 1.077 117 D CA 1.118 55.208 54.000 0.150 0.000 0.842 117 D CB -0.084 40.750 40.800 0.057 0.000 0.947 117 D HN 0.489 nan 8.370 nan 0.000 0.509 118 T N 1.796 116.479 114.554 0.216 0.000 2.875 118 T HA 0.282 4.632 4.350 0.000 0.000 0.284 118 T C -0.232 174.429 174.700 -0.064 0.000 0.995 118 T CA -0.762 61.396 62.100 0.097 0.000 1.060 118 T CB 1.936 70.830 68.868 0.043 0.000 0.967 118 T HN 0.038 nan 8.240 nan 0.000 0.476 119 L N 5.013 126.091 121.223 -0.240 0.000 2.260 119 L HA 0.501 4.841 4.340 0.000 0.000 0.289 119 L C -0.863 175.908 176.870 -0.165 0.000 1.057 119 L CA -0.304 54.242 54.840 -0.491 0.000 0.811 119 L CB 0.514 42.336 42.059 -0.395 0.000 1.184 119 L HN 0.394 nan 8.230 nan 0.000 0.429 120 V N 5.434 125.260 119.914 -0.147 0.000 2.435 120 V HA 0.385 4.505 4.120 0.000 0.000 0.290 120 V C -0.009 176.064 176.094 -0.035 0.000 1.030 120 V CA -0.803 61.467 62.300 -0.052 0.000 0.881 120 V CB 1.791 33.596 31.823 -0.030 0.000 0.983 120 V HN 0.802 nan 8.190 nan 0.000 0.445 121 N N 4.247 122.958 118.700 0.019 0.000 2.524 121 N HA 0.379 5.119 4.740 0.000 0.000 0.261 121 N C -0.697 174.846 175.510 0.055 0.000 0.998 121 N CA -0.519 52.556 53.050 0.042 0.000 0.915 121 N CB 0.963 39.505 38.487 0.092 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.564 124.086 120.500 0.036 0.000 2.295 122 R HA 0.559 4.899 4.340 0.000 0.000 0.324 122 R C -0.463 175.858 176.300 0.035 0.000 0.968 122 R CA -0.553 55.567 56.100 0.035 0.000 0.837 122 R CB 1.148 31.461 30.300 0.021 0.000 1.133 122 R HN 0.507 nan 8.270 nan 0.000 0.450 123 I N 1.637 122.225 120.570 0.029 0.000 2.689 123 I HA 0.295 4.465 4.170 0.000 0.000 0.299 123 I C -0.204 175.901 176.117 -0.021 0.000 1.059 123 I CA -0.863 60.448 61.300 0.019 0.000 1.055 123 I CB 2.354 40.372 38.000 0.030 0.000 1.243 123 I HN 0.566 nan 8.210 nan 0.000 0.425 124 E N 6.314 126.497 120.200 -0.027 0.000 2.234 124 E HA 0.707 5.057 4.350 0.000 0.000 0.266 124 E C -1.668 174.887 176.600 -0.075 0.000 0.877 124 E CA -0.853 55.507 56.400 -0.067 0.000 0.758 124 E CB 3.035 32.707 29.700 -0.047 0.000 1.170 124 E HN 0.595 nan 8.360 nan 0.000 0.415 125 L N 2.366 123.505 121.223 -0.141 0.000 2.408 125 L HA 0.602 4.942 4.340 0.000 0.000 0.268 125 L C -1.485 175.295 176.870 -0.149 0.000 0.986 125 L CA -0.716 54.039 54.840 -0.142 0.000 0.820 125 L CB 1.883 43.814 42.059 -0.214 0.000 1.303 125 L HN 0.696 nan 8.230 nan 0.000 0.411 126 K N 3.352 123.711 120.400 -0.068 0.000 2.507 126 K HA 0.708 5.028 4.320 0.000 0.000 0.252 126 K C -0.968 175.689 176.600 0.095 0.000 0.943 126 K CA -0.542 55.737 56.287 -0.015 0.000 0.808 126 K CB 1.904 34.407 32.500 0.005 0.000 1.142 126 K HN 0.789 nan 8.250 nan 0.000 0.426 127 G N 4.669 113.568 108.800 0.165 0.000 2.461 127 G HA2 0.699 4.659 3.960 0.000 0.000 0.323 127 G HA3 0.699 4.659 3.960 0.000 0.000 0.323 127 G C -0.692 174.459 174.900 0.418 0.000 1.229 127 G CA -0.829 44.553 45.100 0.469 0.000 0.941 127 G HN 0.674 nan 8.290 nan 0.000 0.477 128 I N -1.746 119.074 120.570 0.417 0.000 3.191 128 I HA 0.650 4.820 4.170 0.000 0.000 0.313 128 I C -0.546 175.646 176.117 0.125 0.000 1.193 128 I CA -1.152 60.301 61.300 0.257 0.000 0.968 128 I CB 2.522 40.594 38.000 0.121 0.000 1.262 128 I HN 0.421 nan 8.210 nan 0.000 0.456 129 D N 0.361 120.810 120.400 0.082 0.000 3.012 129 D HA -0.201 4.439 4.640 0.000 0.000 0.222 129 D C -0.600 175.644 176.300 -0.094 0.000 1.167 129 D CA 1.194 55.181 54.000 -0.021 0.000 0.854 129 D CB -1.391 39.367 40.800 -0.070 0.000 1.107 129 D HN 0.411 nan 8.370 nan 0.000 0.421 130 F N 0.798 120.770 119.950 0.036 0.000 2.429 130 F HA 0.224 4.752 4.527 0.000 0.000 0.348 130 F C 1.609 177.411 175.800 0.004 0.000 1.109 130 F CA -0.010 57.991 58.000 0.002 0.000 1.232 130 F CB 0.702 39.690 39.000 -0.020 0.000 1.157 130 F HN -0.399 nan 8.300 nan 0.000 0.564 131 K N 1.976 122.472 120.400 0.161 0.000 2.258 131 K HA 0.056 4.376 4.320 0.000 0.000 0.284 131 K C 0.760 177.418 176.600 0.096 0.000 1.051 131 K CA -0.310 56.034 56.287 0.094 0.000 0.923 131 K CB 1.186 33.717 32.500 0.053 0.000 1.046 131 K HN 0.506 nan 8.250 nan 0.000 0.474 132 E N 2.256 122.502 120.200 0.077 0.000 2.219 132 E HA -0.218 4.132 4.350 0.000 0.000 0.198 132 E C 0.248 176.873 176.600 0.043 0.000 0.998 132 E CA 1.908 58.345 56.400 0.062 0.000 0.818 132 E CB 0.075 29.808 29.700 0.055 0.000 0.741 132 E HN 0.681 nan 8.360 nan 0.000 0.477 133 D N -2.194 118.229 120.400 0.039 0.000 2.440 133 D HA 0.194 4.834 4.640 0.000 0.000 0.216 133 D C 0.824 177.140 176.300 0.027 0.000 1.150 133 D CA 0.143 54.160 54.000 0.029 0.000 0.832 133 D CB 0.211 41.026 40.800 0.025 0.000 0.992 133 D HN 0.141 nan 8.370 nan 0.000 0.502 134 G N 0.046 108.866 108.800 0.033 0.000 2.588 134 G HA2 0.019 3.979 3.960 0.000 0.000 0.278 134 G HA3 0.019 3.979 3.960 0.000 0.000 0.278 134 G C 0.870 175.774 174.900 0.006 0.000 1.307 134 G CA -0.605 44.512 45.100 0.028 0.000 1.016 134 G HN -0.018 nan 8.290 nan 0.000 0.503 135 N N -0.750 117.949 118.700 -0.001 0.000 2.244 135 N HA -0.099 4.641 4.740 0.000 0.000 0.183 135 N C 2.085 177.527 175.510 -0.113 0.000 1.016 135 N CA 0.773 53.806 53.050 -0.029 0.000 0.866 135 N CB -0.092 38.394 38.487 -0.003 0.000 0.980 135 N HN 0.359 nan 8.380 nan 0.000 0.430 136 I N 1.118 121.593 120.570 -0.158 0.000 2.185 136 I HA -0.123 4.047 4.170 0.000 0.000 0.235 136 I C 2.274 178.163 176.117 -0.379 0.000 1.069 136 I CA 0.742 61.840 61.300 -0.337 0.000 1.354 136 I CB -0.559 37.164 38.000 -0.462 0.000 1.093 136 I HN -0.029 nan 8.210 nan 0.000 0.411 137 L N 0.230 121.316 121.223 -0.228 0.000 2.201 137 L HA -0.089 4.251 4.340 0.000 0.000 0.212 137 L C 2.298 179.186 176.870 0.029 0.000 1.105 137 L CA 1.223 55.979 54.840 -0.140 0.000 0.775 137 L CB -1.033 40.994 42.059 -0.054 0.000 0.913 137 L HN 0.435 nan 8.230 nan 0.000 0.440 138 G N -2.635 106.169 108.800 0.007 0.000 2.744 138 G HA2 -0.119 3.841 3.960 0.000 0.000 0.211 138 G HA3 -0.119 3.841 3.960 0.000 0.000 0.211 138 G C 0.430 175.413 174.900 0.138 0.000 1.143 138 G CA -0.178 44.961 45.100 0.066 0.000 0.788 138 G HN 0.599 nan 8.290 nan 0.000 0.534 139 H N -0.601 118.419 119.070 -0.083 0.000 2.748 139 H HA -0.114 4.442 4.556 0.000 0.000 0.322 139 H C 0.666 175.974 175.328 -0.033 0.000 1.208 139 H CA 1.099 57.104 56.048 -0.072 0.000 1.151 139 H CB -1.068 28.648 29.762 -0.077 0.000 1.505 139 H HN 0.462 nan 8.280 nan 0.000 0.429 140 K N 0.398 120.813 120.400 0.025 0.000 2.410 140 K HA 0.145 4.465 4.320 0.000 0.000 0.200 140 K C 0.213 176.834 176.600 0.036 0.000 1.023 140 K CA -0.233 56.076 56.287 0.036 0.000 1.149 140 K CB 0.647 33.163 32.500 0.026 0.000 0.859 140 K HN -0.032 nan 8.250 nan 0.000 0.514 141 L N 2.107 123.344 121.223 0.022 0.000 2.326 141 L HA 0.122 4.462 4.340 0.000 0.000 0.278 141 L C 0.384 177.314 176.870 0.101 0.000 1.092 141 L CA 0.030 54.895 54.840 0.042 0.000 0.810 141 L CB 0.822 42.869 42.059 -0.019 0.000 1.153 141 L HN 0.071 nan 8.230 nan 0.000 0.439 142 E N 1.591 121.860 120.200 0.115 0.000 2.390 142 E HA -0.053 4.297 4.350 0.000 0.000 0.261 142 E C -0.985 175.746 176.600 0.218 0.000 1.076 142 E CA -0.254 56.236 56.400 0.149 0.000 0.905 142 E CB 0.525 30.297 29.700 0.120 0.000 0.984 142 E HN 0.372 nan 8.360 nan 0.000 0.427 143 Y N 4.430 124.789 120.300 0.099 0.000 2.636 143 Y HA 0.067 4.617 4.550 0.000 0.000 0.334 143 Y C -0.729 175.248 175.900 0.129 0.000 1.286 143 Y CA -0.223 57.949 58.100 0.119 0.000 1.688 143 Y CB -0.822 37.690 38.460 0.087 0.000 1.662 143 Y HN 0.501 nan 8.280 nan 0.000 0.465 144 N N 1.208 119.928 118.700 0.032 0.000 3.308 144 N HA 0.368 5.108 4.740 0.000 0.000 0.276 144 N C -2.357 173.258 175.510 0.174 0.000 1.533 144 N CA -1.007 52.068 53.050 0.042 0.000 0.878 144 N CB 1.237 39.773 38.487 0.081 0.000 1.566 144 N HN 0.135 nan 8.380 nan 0.000 0.546 145 Y N -0.981 119.328 120.300 0.016 0.000 2.581 145 Y HA 0.517 5.068 4.550 0.000 0.000 0.337 145 Y C -1.124 174.803 175.900 0.044 0.000 1.108 145 Y CA -0.694 57.447 58.100 0.067 0.000 1.033 145 Y CB 1.899 40.394 38.460 0.058 0.000 1.318 145 Y HN 0.594 nan 8.280 nan 0.000 0.459 146 N N 0.411 119.081 118.700 -0.050 0.000 2.563 146 N HA 0.454 5.194 4.740 0.000 0.000 0.288 146 N C -1.274 174.106 175.510 -0.217 0.000 1.246 146 N CA -0.625 52.343 53.050 -0.137 0.000 0.946 146 N CB 1.643 39.980 38.487 -0.249 0.000 1.213 146 N HN 0.434 nan 8.380 nan 0.000 0.578 147 S N -0.518 114.941 115.700 -0.401 0.000 2.508 147 S HA 0.479 4.949 4.470 0.000 0.000 0.284 147 S C -0.903 173.293 174.600 -0.673 0.000 1.192 147 S CA -0.431 57.572 58.200 -0.328 0.000 1.070 147 S CB 0.373 63.482 63.200 -0.152 0.000 1.004 147 S HN 0.445 nan 8.310 nan 0.000 0.493 148 H N 0.684 119.744 119.070 -0.018 0.000 2.985 148 H HA 0.423 4.979 4.556 0.000 0.000 0.360 148 H C -0.933 174.315 175.328 -0.133 0.000 1.221 148 H CA -0.844 55.169 56.048 -0.058 0.000 1.121 148 H CB 1.138 30.882 29.762 -0.030 0.000 1.854 148 H HN 0.517 nan 8.280 nan 0.000 0.551 149 N N 0.136 118.791 118.700 -0.076 0.000 2.408 149 N HA 0.409 5.149 4.740 0.000 0.000 0.280 149 N C -1.302 173.907 175.510 -0.502 0.000 1.002 149 N CA -0.592 52.260 53.050 -0.330 0.000 0.907 149 N CB 1.947 40.050 38.487 -0.638 0.000 1.161 149 N HN 0.119 nan 8.380 nan 0.000 0.488 150 V N 3.700 123.313 119.914 -0.501 0.000 2.334 150 V HA 0.186 4.307 4.120 0.000 0.000 0.267 150 V C -0.650 175.204 176.094 -0.399 0.000 1.040 150 V CA -0.540 61.434 62.300 -0.543 0.000 0.866 150 V CB -0.782 30.651 31.823 -0.651 0.000 1.019 150 V HN 0.572 nan 8.190 nan 0.000 0.468 151 Y N 5.143 125.468 120.300 0.042 0.000 2.359 151 Y HA 0.520 5.070 4.550 0.000 0.000 0.330 151 Y C 0.422 176.321 175.900 -0.003 0.000 1.143 151 Y CA -0.261 57.864 58.100 0.042 0.000 1.318 151 Y CB 0.653 39.136 38.460 0.038 0.000 1.234 151 Y HN 0.434 nan 8.280 nan 0.000 0.522 152 I N 5.510 126.091 120.570 0.019 0.000 2.545 152 I HA 0.496 4.666 4.170 0.000 0.000 0.292 152 I C -0.530 175.538 176.117 -0.082 0.000 1.040 152 I CA -0.895 60.343 61.300 -0.103 0.000 1.068 152 I CB 1.682 39.475 38.000 -0.346 0.000 1.251 152 I HN 0.563 nan 8.210 nan 0.000 0.424 153 M N 3.919 123.491 119.600 -0.047 0.000 2.531 153 M HA 0.824 5.304 4.480 0.000 0.000 0.286 153 M C -1.312 174.954 176.300 -0.056 0.000 1.232 153 M CA -0.748 54.539 55.300 -0.021 0.000 0.877 153 M CB 2.184 34.790 32.600 0.009 0.000 1.726 153 M HN 0.509 nan 8.290 nan 0.000 0.463 154 A N 1.046 123.846 122.820 -0.033 0.000 2.371 154 A HA 0.439 4.759 4.320 0.000 0.000 0.257 154 A C -0.674 176.875 177.584 -0.058 0.000 1.089 154 A CA -0.088 51.913 52.037 -0.060 0.000 0.794 154 A CB 0.210 19.206 19.000 -0.006 0.000 1.029 154 A HN 0.818 nan 8.150 nan 0.000 0.488 155 D N 1.217 121.565 120.400 -0.086 0.000 2.432 155 D HA 0.186 4.826 4.640 0.000 0.000 0.265 155 D C 0.797 177.074 176.300 -0.039 0.000 1.160 155 D CA -0.316 53.651 54.000 -0.056 0.000 0.911 155 D CB 0.858 41.614 40.800 -0.073 0.000 1.052 155 D HN 0.610 nan 8.370 nan 0.000 0.508 156 K N 2.110 122.501 120.400 -0.015 0.000 2.057 156 K HA -0.174 4.146 4.320 0.000 0.000 0.207 156 K C 1.695 178.299 176.600 0.006 0.000 1.049 156 K CA 1.053 57.341 56.287 0.001 0.000 0.931 156 K CB 0.217 32.723 32.500 0.010 0.000 0.714 156 K HN 0.387 nan 8.250 nan 0.000 0.440 157 Q N 0.388 120.191 119.800 0.004 0.000 2.135 157 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 157 Q C 0.948 176.955 176.000 0.012 0.000 0.981 157 Q CA 1.458 57.266 55.803 0.008 0.000 0.856 157 Q CB 0.201 28.943 28.738 0.007 0.000 0.902 157 Q HN 0.130 nan 8.270 nan 0.000 0.425 158 K N 0.297 120.700 120.400 0.005 0.000 2.374 158 K HA 0.026 4.346 4.320 0.000 0.000 0.196 158 K C 0.267 176.881 176.600 0.023 0.000 1.023 158 K CA 0.126 56.420 56.287 0.012 0.000 1.103 158 K CB 0.171 32.671 32.500 0.000 0.000 0.848 158 K HN 0.229 nan 8.250 nan 0.000 0.528 159 N N 0.632 119.346 118.700 0.024 0.000 2.735 159 N HA -0.166 4.574 4.740 0.000 0.000 0.248 159 N C -0.222 175.332 175.510 0.073 0.000 1.083 159 N CA 1.062 54.147 53.050 0.058 0.000 0.703 159 N CB -0.909 37.627 38.487 0.080 0.000 1.005 159 N HN 0.481 nan 8.380 nan 0.000 0.550 160 G N -1.161 107.598 108.800 -0.068 0.000 2.976 160 G HA2 0.754 4.714 3.960 0.000 0.000 0.276 160 G HA3 0.754 4.714 3.960 0.000 0.000 0.276 160 G C -0.602 173.994 174.900 -0.507 0.000 1.207 160 G CA -0.268 44.626 45.100 -0.343 0.000 0.803 160 G HN 0.548 nan 8.290 nan 0.000 0.572 161 I N -3.016 117.152 120.570 -0.671 0.000 3.042 161 I HA 0.821 4.991 4.170 0.000 0.000 0.310 161 I C -1.254 174.704 176.117 -0.264 0.000 1.117 161 I CA -1.182 59.834 61.300 -0.474 0.000 1.003 161 I CB 2.654 40.265 38.000 -0.649 0.000 1.228 161 I HN 0.271 nan 8.210 nan 0.000 0.443 162 K N 2.170 122.487 120.400 -0.139 0.000 2.378 162 K HA 0.787 5.107 4.320 0.000 0.000 0.252 162 K C -1.635 174.973 176.600 0.013 0.000 0.931 162 K CA -0.725 55.542 56.287 -0.033 0.000 0.794 162 K CB 2.775 35.275 32.500 0.001 0.000 1.181 162 K HN 0.520 nan 8.250 nan 0.000 0.425 163 V N 2.378 122.343 119.914 0.085 0.000 2.876 163 V HA 0.463 4.583 4.120 0.000 0.000 0.312 163 V C -1.059 175.157 176.094 0.204 0.000 1.085 163 V CA -0.992 61.404 62.300 0.160 0.000 0.945 163 V CB 2.068 34.022 31.823 0.218 0.000 1.017 163 V HN 1.015 nan 8.190 nan 0.000 0.428 164 N N 2.306 121.168 118.700 0.269 0.000 2.308 164 N HA 0.832 5.572 4.740 0.000 0.000 0.283 164 N C -1.122 174.627 175.510 0.399 0.000 1.105 164 N CA -0.630 52.516 53.050 0.160 0.000 0.840 164 N CB 2.627 41.124 38.487 0.016 0.000 1.633 164 N HN 0.626 nan 8.380 nan 0.000 0.476 165 F N -1.974 117.947 119.950 -0.049 0.000 2.842 165 F HA 0.594 5.121 4.527 0.000 0.000 0.319 165 F C -1.769 173.967 175.800 -0.107 0.000 1.159 165 F CA -1.030 56.953 58.000 -0.027 0.000 0.902 165 F CB 1.275 40.227 39.000 -0.079 0.000 1.311 165 F HN 0.609 nan 8.300 nan 0.000 0.453 166 K N 2.117 122.538 120.400 0.036 0.000 2.426 166 K HA 0.663 4.983 4.320 0.000 0.000 0.254 166 K C -1.717 174.768 176.600 -0.191 0.000 0.936 166 K CA -0.695 55.530 56.287 -0.103 0.000 0.801 166 K CB 1.505 33.980 32.500 -0.041 0.000 1.139 166 K HN 0.669 nan 8.250 nan 0.000 0.424 167 I N 3.892 124.247 120.570 -0.357 0.000 2.437 167 I HA 0.365 4.535 4.170 0.000 0.000 0.298 167 I C -0.016 175.820 176.117 -0.469 0.000 0.984 167 I CA -0.728 60.118 61.300 -0.756 0.000 1.214 167 I CB 1.577 39.165 38.000 -0.687 0.000 1.365 167 I HN 0.585 nan 8.210 nan 0.000 0.469 168 R N 5.006 125.326 120.500 -0.300 0.000 2.288 168 R HA 0.384 4.724 4.340 0.000 0.000 0.326 168 R C -0.720 175.460 176.300 -0.200 0.000 0.959 168 R CA -0.686 55.351 56.100 -0.105 0.000 0.834 168 R CB 1.191 31.529 30.300 0.063 0.000 1.157 168 R HN 0.495 nan 8.270 nan 0.000 0.470 169 H N 1.953 121.005 119.070 -0.031 0.000 2.489 169 H HA 0.194 4.750 4.556 0.000 0.000 0.322 169 H C -0.123 175.205 175.328 0.001 0.000 1.091 169 H CA -0.581 55.443 56.048 -0.040 0.000 1.291 169 H CB 1.163 30.943 29.762 0.031 0.000 1.436 169 H HN 0.331 nan 8.280 nan 0.000 0.480 170 N N 3.270 122.042 118.700 0.120 0.000 2.470 170 N HA 0.137 4.877 4.740 0.000 0.000 0.268 170 N C 0.323 175.888 175.510 0.092 0.000 1.136 170 N CA -0.067 53.034 53.050 0.085 0.000 0.961 170 N CB 1.014 39.539 38.487 0.063 0.000 1.067 170 N HN 0.448 nan 8.380 nan 0.000 0.468 171 I N 1.249 121.864 120.570 0.075 0.000 2.577 171 I HA 0.082 4.252 4.170 0.000 0.000 0.300 171 I C 1.671 177.822 176.117 0.055 0.000 0.990 171 I CA -0.481 60.857 61.300 0.063 0.000 1.283 171 I CB 1.118 39.151 38.000 0.054 0.000 1.411 171 I HN 0.468 nan 8.210 nan 0.000 0.515 172 E N 2.003 122.235 120.200 0.053 0.000 2.130 172 E HA -0.270 4.080 4.350 0.000 0.000 0.196 172 E C 1.015 177.639 176.600 0.040 0.000 0.998 172 E CA 1.724 58.154 56.400 0.049 0.000 0.806 172 E CB -0.053 29.675 29.700 0.047 0.000 0.738 172 E HN 0.745 nan 8.360 nan 0.000 0.459 173 D N -1.223 119.199 120.400 0.035 0.000 2.378 173 D HA -0.021 4.620 4.640 0.000 0.000 0.227 173 D C 1.237 177.554 176.300 0.028 0.000 1.012 173 D CA 0.887 54.904 54.000 0.029 0.000 0.905 173 D CB 0.160 40.976 40.800 0.026 0.000 0.895 173 D HN 0.265 nan 8.370 nan 0.000 0.532 174 G N -0.468 108.352 108.800 0.032 0.000 2.234 174 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 174 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 174 G C 0.618 175.535 174.900 0.029 0.000 0.997 174 G CA 0.373 45.491 45.100 0.029 0.000 0.623 174 G HN 0.769 nan 8.290 nan 0.000 0.514 175 S N -0.995 114.724 115.700 0.032 0.000 2.598 175 S HA 0.787 5.257 4.470 0.000 0.000 0.267 175 S C 0.007 174.633 174.600 0.043 0.000 1.189 175 S CA -0.053 58.167 58.200 0.033 0.000 1.010 175 S CB 2.202 65.421 63.200 0.032 0.000 1.084 175 S HN 1.131 nan 8.310 nan 0.000 0.541 176 V N 1.221 121.163 119.914 0.047 0.000 2.760 176 V HA 0.477 4.597 4.120 0.000 0.000 0.309 176 V C -1.130 175.011 176.094 0.078 0.000 1.077 176 V CA -0.572 61.764 62.300 0.061 0.000 0.910 176 V CB 1.946 33.795 31.823 0.043 0.000 1.008 176 V HN 0.940 nan 8.190 nan 0.000 0.424 177 Q N 4.550 124.423 119.800 0.122 0.000 2.360 177 Q HA 0.563 4.903 4.340 0.000 0.000 0.254 177 Q C -1.270 174.835 176.000 0.174 0.000 0.975 177 Q CA 0.015 55.914 55.803 0.160 0.000 0.912 177 Q CB 1.201 30.062 28.738 0.205 0.000 1.212 177 Q HN 0.690 nan 8.270 nan 0.000 0.452 178 L N 2.763 124.052 121.223 0.110 0.000 2.371 178 L HA 0.704 5.044 4.340 0.000 0.000 0.272 178 L C -0.258 176.635 176.870 0.038 0.000 1.124 178 L CA -0.682 54.185 54.840 0.046 0.000 0.816 178 L CB 1.235 43.303 42.059 0.015 0.000 1.129 178 L HN 0.794 nan 8.230 nan 0.000 0.448 179 A N 2.779 125.555 122.820 -0.074 0.000 2.375 179 A HA 0.357 4.678 4.320 0.000 0.000 0.291 179 A C -0.962 176.500 177.584 -0.203 0.000 1.160 179 A CA -0.665 51.202 52.037 -0.284 0.000 0.747 179 A CB 0.607 19.404 19.000 -0.339 0.000 1.170 179 A HN 0.663 nan 8.150 nan 0.000 0.458 180 D N 1.536 121.821 120.400 -0.192 0.000 2.277 180 D HA 0.328 4.968 4.640 0.000 0.000 0.249 180 D C -0.826 175.292 176.300 -0.304 0.000 1.134 180 D CA 0.402 54.310 54.000 -0.153 0.000 0.863 180 D CB 0.748 41.575 40.800 0.045 0.000 1.143 180 D HN 0.603 nan 8.370 nan 0.000 0.458 181 H N 1.680 120.338 119.070 -0.686 0.000 2.459 181 H HA 0.312 4.868 4.556 0.000 0.000 0.332 181 H C -0.910 173.941 175.328 -0.795 0.000 1.094 181 H CA -0.258 55.339 56.048 -0.752 0.000 1.224 181 H CB 0.760 29.672 29.762 -1.416 0.000 1.449 181 H HN 0.301 nan 8.280 nan 0.000 0.484 182 Y N 1.493 121.747 120.300 -0.077 0.000 2.326 182 Y HA 0.281 4.831 4.550 0.000 0.000 0.329 182 Y C -0.062 175.859 175.900 0.035 0.000 0.973 182 Y CA -0.641 57.470 58.100 0.018 0.000 1.162 182 Y CB 1.624 40.123 38.460 0.064 0.000 1.147 182 Y HN 0.546 nan 8.280 nan 0.000 0.456 183 Q N 2.772 122.680 119.800 0.179 0.000 2.377 183 Q HA 0.611 4.951 4.340 0.000 0.000 0.271 183 Q C -1.653 174.426 176.000 0.132 0.000 1.077 183 Q CA -1.069 54.840 55.803 0.176 0.000 0.820 183 Q CB 2.476 31.360 28.738 0.244 0.000 1.347 183 Q HN 0.737 nan 8.270 nan 0.000 0.444 184 Q N 2.118 121.982 119.800 0.107 0.000 2.271 184 Q HA 0.457 4.797 4.340 0.000 0.000 0.268 184 Q C -1.981 174.048 176.000 0.048 0.000 1.021 184 Q CA -0.435 55.398 55.803 0.050 0.000 0.802 184 Q CB 1.763 30.535 28.738 0.057 0.000 1.282 184 Q HN 0.674 nan 8.270 nan 0.000 0.431 185 N N 1.284 119.952 118.700 -0.054 0.000 2.354 185 N HA 0.621 5.361 4.740 0.000 0.000 0.287 185 N C -1.716 173.753 175.510 -0.068 0.000 1.016 185 N CA -0.471 52.555 53.050 -0.039 0.000 0.871 185 N CB 2.164 40.510 38.487 -0.236 0.000 1.299 185 N HN 0.599 nan 8.380 nan 0.000 0.482 186 T N -1.159 113.486 114.554 0.152 0.000 2.893 186 T HA 0.611 4.961 4.350 0.000 0.000 0.293 186 T C -3.023 171.880 174.700 0.339 0.000 1.027 186 T CA -2.158 60.054 62.100 0.187 0.000 0.988 186 T CB 2.295 71.234 68.868 0.118 0.000 1.043 186 T HN 0.125 nan 8.240 nan 0.000 0.461 187 P HA 0.353 nan 4.420 nan 0.000 0.274 187 P C 0.468 177.881 177.300 0.188 0.000 1.231 187 P CA -0.583 62.689 63.100 0.288 0.000 0.790 187 P CB 1.269 33.092 31.700 0.205 0.000 0.951 188 I N 0.322 120.985 120.570 0.155 0.000 2.585 188 I HA 0.034 4.204 4.170 0.000 0.000 0.254 188 I C 1.670 177.833 176.117 0.076 0.000 1.129 188 I CA 0.702 62.064 61.300 0.103 0.000 1.455 188 I CB -0.493 37.555 38.000 0.080 0.000 1.111 188 I HN 0.436 nan 8.210 nan 0.000 0.433 189 G N 0.026 108.868 108.800 0.070 0.000 2.616 189 G HA2 0.040 4.001 3.960 0.000 0.000 0.268 189 G HA3 0.040 4.001 3.960 0.000 0.000 0.268 189 G C 0.049 174.980 174.900 0.050 0.000 1.213 189 G CA -0.242 44.888 45.100 0.050 0.000 0.926 189 G HN 0.148 nan 8.290 nan 0.000 0.523 190 D N -0.272 120.150 120.400 0.037 0.000 2.369 190 D HA 0.105 4.745 4.640 0.000 0.000 0.211 190 D C 1.469 177.787 176.300 0.030 0.000 1.077 190 D CA 0.212 54.233 54.000 0.035 0.000 0.842 190 D CB 0.722 41.540 40.800 0.029 0.000 0.947 190 D HN 0.386 nan 8.370 nan 0.000 0.509 191 G N 2.064 110.879 108.800 0.025 0.000 2.557 191 G HA2 0.379 4.339 3.960 0.000 0.000 0.292 191 G HA3 0.379 4.339 3.960 0.000 0.000 0.292 191 G C -2.094 172.818 174.900 0.019 0.000 1.237 191 G CA -0.733 44.377 45.100 0.017 0.000 0.978 191 G HN -0.091 nan 8.290 nan 0.000 0.498 192 P HA 0.324 nan 4.420 nan 0.000 0.270 192 P C -0.746 176.556 177.300 0.003 0.000 1.223 192 P CA -0.170 62.939 63.100 0.014 0.000 0.785 192 P CB 1.559 33.263 31.700 0.006 0.000 0.923 193 V N 1.247 121.170 119.914 0.015 0.000 3.181 193 V HA 0.253 4.373 4.120 0.000 0.000 0.308 193 V C -0.762 175.337 176.094 0.009 0.000 1.214 193 V CA -1.012 61.279 62.300 -0.014 0.000 1.053 193 V CB 2.435 34.274 31.823 0.026 0.000 1.069 193 V HN 0.299 nan 8.190 nan 0.000 0.441 194 L N 3.176 124.384 121.223 -0.024 0.000 2.261 194 L HA 0.488 4.829 4.340 0.000 0.000 0.289 194 L C -0.354 176.587 176.870 0.120 0.000 1.059 194 L CA 0.306 55.148 54.840 0.002 0.000 0.816 194 L CB 0.470 42.480 42.059 -0.081 0.000 1.191 194 L HN 0.396 nan 8.230 nan 0.000 0.431 195 L N 7.401 128.689 121.223 0.107 0.000 2.260 195 L HA 0.439 4.779 4.340 0.000 0.000 0.289 195 L C -1.767 175.189 176.870 0.144 0.000 1.057 195 L CA -1.519 53.389 54.840 0.114 0.000 0.811 195 L CB 1.059 43.161 42.059 0.072 0.000 1.184 195 L HN 0.466 nan 8.230 nan 0.000 0.429 196 P HA 0.226 nan 4.420 nan 0.000 0.278 196 P C -1.102 176.330 177.300 0.220 0.000 1.258 196 P CA -0.595 62.703 63.100 0.330 0.000 0.811 196 P CB 1.367 33.310 31.700 0.406 0.000 1.063 197 D N 0.452 120.911 120.400 0.098 0.000 2.383 197 D HA 0.160 4.800 4.640 0.000 0.000 0.248 197 D C 0.204 176.542 176.300 0.064 0.000 1.170 197 D CA -0.043 53.956 54.000 -0.002 0.000 0.977 197 D CB 0.100 40.820 40.800 -0.132 0.000 1.120 197 D HN 0.255 nan 8.370 nan 0.000 0.481 198 N N 1.582 120.321 118.700 0.065 0.000 2.412 198 N HA 0.062 4.802 4.740 0.000 0.000 0.258 198 N C 0.072 175.679 175.510 0.161 0.000 1.236 198 N CA 0.516 53.623 53.050 0.095 0.000 0.882 198 N CB 0.142 38.678 38.487 0.081 0.000 1.066 198 N HN 0.457 nan 8.380 nan 0.000 0.465 199 H N -0.711 118.393 119.070 0.056 0.000 2.902 199 H HA 0.413 4.969 4.556 0.000 0.000 0.297 199 H C -1.328 174.075 175.328 0.126 0.000 1.406 199 H CA -0.864 55.198 56.048 0.024 0.000 1.134 199 H CB 0.733 30.419 29.762 -0.127 0.000 1.833 199 H HN 0.519 nan 8.280 nan 0.000 0.527 200 Y N -0.447 119.830 120.300 -0.037 0.000 2.615 200 Y HA 0.690 5.240 4.550 0.000 0.000 0.341 200 Y C -1.721 174.078 175.900 -0.169 0.000 1.089 200 Y CA -1.503 56.451 58.100 -0.244 0.000 1.049 200 Y CB 1.513 39.697 38.460 -0.461 0.000 1.296 200 Y HN 0.499 nan 8.280 nan 0.000 0.470 201 L N 2.651 123.840 121.223 -0.057 0.000 2.287 201 L HA 0.481 4.821 4.340 0.000 0.000 0.287 201 L C 0.035 176.904 176.870 -0.002 0.000 1.022 201 L CA -0.942 53.838 54.840 -0.101 0.000 0.814 201 L CB 1.896 43.882 42.059 -0.122 0.000 1.217 201 L HN 0.808 nan 8.230 nan 0.000 0.420 202 S N 2.232 117.950 115.700 0.030 0.000 2.448 202 S HA 0.396 4.866 4.470 0.000 0.000 0.279 202 S C -0.123 174.480 174.600 0.004 0.000 1.195 202 S CA -0.343 57.899 58.200 0.069 0.000 1.051 202 S CB 0.198 63.456 63.200 0.097 0.000 0.948 202 S HN 0.596 nan 8.310 nan 0.000 0.493 203 T N 5.923 120.470 114.554 -0.013 0.000 2.829 203 T HA 0.497 4.847 4.350 0.000 0.000 0.280 203 T C -0.797 173.937 174.700 0.056 0.000 0.999 203 T CA -0.666 61.437 62.100 0.004 0.000 0.983 203 T CB 1.480 70.312 68.868 -0.061 0.000 0.968 203 T HN 0.708 nan 8.240 nan 0.000 0.446 204 Q N 1.196 121.054 119.800 0.097 0.000 2.372 204 Q HA 0.727 5.067 4.340 0.000 0.000 0.273 204 Q C -1.190 174.892 176.000 0.137 0.000 1.078 204 Q CA -0.910 54.968 55.803 0.124 0.000 0.806 204 Q CB 2.531 31.346 28.738 0.128 0.000 1.332 204 Q HN 0.636 nan 8.270 nan 0.000 0.435 205 S N 0.449 116.229 115.700 0.134 0.000 2.546 205 S HA 0.881 5.351 4.470 0.000 0.000 0.274 205 S C -1.514 173.133 174.600 0.078 0.000 1.121 205 S CA -0.830 57.395 58.200 0.041 0.000 0.887 205 S CB 1.943 65.044 63.200 -0.165 0.000 1.094 205 S HN 0.670 nan 8.310 nan 0.000 0.474 206 A N 2.289 125.123 122.820 0.023 0.000 2.398 206 A HA 0.826 5.146 4.320 0.000 0.000 0.301 206 A C -1.299 176.259 177.584 -0.043 0.000 1.041 206 A CA -0.688 51.365 52.037 0.026 0.000 0.711 206 A CB 0.755 19.792 19.000 0.062 0.000 1.240 206 A HN 0.722 nan 8.150 nan 0.000 0.420 207 L N 1.825 122.992 121.223 -0.093 0.000 2.342 207 L HA 0.853 5.193 4.340 0.000 0.000 0.271 207 L C 0.374 177.230 176.870 -0.022 0.000 1.008 207 L CA -0.609 54.114 54.840 -0.195 0.000 0.818 207 L CB 2.041 43.703 42.059 -0.662 0.000 1.296 207 L HN 0.914 nan 8.230 nan 0.000 0.427 208 S N 0.644 116.414 115.700 0.117 0.000 2.790 208 S HA 0.710 5.180 4.470 0.000 0.000 0.292 208 S C -1.389 173.323 174.600 0.186 0.000 1.197 208 S CA -1.117 57.216 58.200 0.222 0.000 0.851 208 S CB 2.319 65.583 63.200 0.106 0.000 1.217 208 S HN 0.411 nan 8.310 nan 0.000 0.526 209 K N 0.989 121.448 120.400 0.098 0.000 2.422 209 K HA 0.487 4.807 4.320 0.000 0.000 0.251 209 K C -1.883 174.828 176.600 0.186 0.000 0.933 209 K CA -0.478 55.852 56.287 0.071 0.000 0.798 209 K CB 1.911 34.376 32.500 -0.058 0.000 1.238 209 K HN 0.767 nan 8.250 nan 0.000 0.428 210 D N 3.911 124.528 120.400 0.362 0.000 2.336 210 D HA 0.112 4.752 4.640 0.000 0.000 0.249 210 D C -1.307 175.039 176.300 0.076 0.000 1.213 210 D CA -1.979 52.082 54.000 0.102 0.000 0.870 210 D CB 1.136 41.901 40.800 -0.058 0.000 1.076 210 D HN 0.111 nan 8.370 nan 0.000 0.483 211 P HA -0.111 nan 4.420 nan 0.000 0.226 211 P C 0.349 177.649 177.300 -0.000 0.000 1.146 211 P CA 0.641 63.758 63.100 0.028 0.000 0.773 211 P CB 0.543 32.253 31.700 0.017 0.000 0.772 212 N N -0.337 118.345 118.700 -0.030 0.000 2.356 212 N HA -0.005 4.735 4.740 0.000 0.000 0.178 212 N C 0.558 176.019 175.510 -0.082 0.000 1.075 212 N CA 0.331 53.352 53.050 -0.047 0.000 0.889 212 N CB -0.103 38.355 38.487 -0.049 0.000 0.999 212 N HN 0.207 nan 8.380 nan 0.000 0.464 213 E N 1.740 121.847 120.200 -0.155 0.000 2.257 213 E HA 0.061 4.411 4.350 0.000 0.000 0.278 213 E C 0.660 177.177 176.600 -0.139 0.000 1.049 213 E CA 0.050 56.286 56.400 -0.273 0.000 0.876 213 E CB 0.615 29.849 29.700 -0.778 0.000 1.035 213 E HN -0.186 nan 8.360 nan 0.000 0.419 214 K N 3.338 123.692 120.400 -0.077 0.000 2.262 214 K HA 0.102 4.422 4.320 0.000 0.000 0.200 214 K C 0.410 177.035 176.600 0.042 0.000 1.049 214 K CA 0.393 56.677 56.287 -0.005 0.000 0.979 214 K CB -0.030 32.467 32.500 -0.006 0.000 0.773 214 K HN 0.339 nan 8.250 nan 0.000 0.474 215 R N 1.613 122.134 120.500 0.035 0.000 2.679 215 R HA 0.032 4.372 4.340 0.000 0.000 0.269 215 R C -0.092 176.364 176.300 0.260 0.000 1.076 215 R CA -0.139 56.028 56.100 0.112 0.000 1.160 215 R CB 0.245 30.601 30.300 0.092 0.000 1.054 215 R HN -0.065 nan 8.270 nan 0.000 0.507 216 D N 1.902 122.472 120.400 0.284 0.000 2.371 216 D HA 0.031 4.671 4.640 0.000 0.000 0.256 216 D C -0.633 175.996 176.300 0.549 0.000 1.193 216 D CA 0.597 54.836 54.000 0.398 0.000 0.881 216 D CB 0.240 41.248 40.800 0.346 0.000 1.143 216 D HN 0.501 nan 8.370 nan 0.000 0.473 217 H N 1.470 120.623 119.070 0.139 0.000 2.960 217 H HA 0.511 5.067 4.556 0.000 0.000 0.323 217 H C -1.584 173.252 175.328 -0.820 0.000 1.326 217 H CA -1.154 54.740 56.048 -0.256 0.000 1.124 217 H CB 0.874 30.567 29.762 -0.116 0.000 1.853 217 H HN 0.401 nan 8.280 nan 0.000 0.536 218 M N 2.021 121.054 119.600 -0.944 0.000 2.324 218 M HA 0.471 4.951 4.480 0.000 0.000 0.288 218 M C -2.015 174.192 176.300 -0.155 0.000 1.097 218 M CA -0.816 54.087 55.300 -0.660 0.000 0.928 218 M CB 2.128 34.247 32.600 -0.802 0.000 1.648 218 M HN 0.372 nan 8.290 nan 0.000 0.460 219 V N 5.280 125.168 119.914 -0.044 0.000 2.394 219 V HA 0.534 4.654 4.120 0.000 0.000 0.282 219 V C -0.846 175.240 176.094 -0.014 0.000 1.031 219 V CA -0.683 61.610 62.300 -0.011 0.000 0.881 219 V CB 1.527 33.362 31.823 0.020 0.000 0.982 219 V HN 0.778 nan 8.190 nan 0.000 0.451 220 L N 6.409 127.622 121.223 -0.016 0.000 2.362 220 L HA 0.728 5.068 4.340 0.000 0.000 0.275 220 L C -1.120 175.702 176.870 -0.080 0.000 0.998 220 L CA -0.132 54.697 54.840 -0.018 0.000 0.820 220 L CB 1.632 43.753 42.059 0.103 0.000 1.270 220 L HN 0.569 nan 8.230 nan 0.000 0.415 221 L N 4.434 125.600 121.223 -0.095 0.000 2.341 221 L HA 0.650 4.990 4.340 0.000 0.000 0.278 221 L C -0.773 175.993 176.870 -0.173 0.000 1.005 221 L CA -0.018 54.726 54.840 -0.160 0.000 0.818 221 L CB 1.835 43.832 42.059 -0.103 0.000 1.259 221 L HN 0.746 nan 8.230 nan 0.000 0.418 222 E N 2.570 122.589 120.200 -0.302 0.000 2.308 222 E HA 0.509 4.859 4.350 0.000 0.000 0.275 222 E C -1.812 174.563 176.600 -0.375 0.000 0.890 222 E CA -0.565 55.708 56.400 -0.212 0.000 0.754 222 E CB 1.519 31.136 29.700 -0.138 0.000 1.207 222 E HN 0.323 nan 8.360 nan 0.000 0.426 223 F N 2.576 122.519 119.950 -0.012 0.000 2.482 223 F HA 0.544 5.072 4.527 0.000 0.000 0.331 223 F C -0.635 175.161 175.800 -0.007 0.000 1.115 223 F CA -0.693 57.309 58.000 0.005 0.000 0.955 223 F CB 1.913 40.921 39.000 0.012 0.000 1.136 223 F HN 0.124 nan 8.300 nan 0.000 0.452 224 V N 1.963 121.978 119.914 0.168 0.000 2.686 224 V HA 0.664 4.784 4.120 0.000 0.000 0.306 224 V C -0.637 175.479 176.094 0.035 0.000 1.065 224 V CA -0.652 61.686 62.300 0.063 0.000 0.894 224 V CB 2.117 33.941 31.823 0.002 0.000 1.004 224 V HN 0.789 nan 8.190 nan 0.000 0.424 225 T N 2.963 117.500 114.554 -0.028 0.000 2.916 225 T HA 0.741 5.091 4.350 0.000 0.000 0.298 225 T C -0.083 174.482 174.700 -0.225 0.000 1.031 225 T CA -0.290 61.752 62.100 -0.098 0.000 0.993 225 T CB 1.924 70.758 68.868 -0.056 0.000 1.045 225 T HN 1.038 nan 8.240 nan 0.000 0.454 226 A N 1.890 124.461 122.820 -0.414 0.000 2.340 226 A HA 0.931 5.251 4.320 0.000 0.000 0.268 226 A C 0.214 177.511 177.584 -0.479 0.000 1.100 226 A CA -0.230 51.468 52.037 -0.565 0.000 0.803 226 A CB 0.256 18.550 19.000 -1.176 0.000 1.043 226 A HN 1.248 nan 8.150 nan 0.000 0.488 227 A N -0.418 122.041 122.820 -0.603 0.000 2.529 227 A HA 0.808 5.128 4.320 0.000 0.000 0.296 227 A C 0.643 177.818 177.584 -0.682 0.000 1.205 227 A CA -0.016 51.666 52.037 -0.592 0.000 0.671 227 A CB 0.141 18.778 19.000 -0.604 0.000 1.301 227 A HN 2.618 nan 8.150 nan 0.000 0.450 228 G N -1.456 107.132 108.800 -0.353 0.000 2.213 228 G HA2 -0.113 3.847 3.960 0.000 0.000 0.226 228 G HA3 -0.113 3.847 3.960 0.000 0.000 0.226 228 G C -0.019 174.895 174.900 0.025 0.000 0.992 228 G CA 0.283 45.348 45.100 -0.059 0.000 0.632 228 G HN 1.011 nan 8.290 nan 0.000 0.511 229 I N 2.202 122.768 120.570 -0.006 0.000 2.433 229 I HA 0.494 4.664 4.170 0.000 0.000 0.292 229 I C 0.872 177.089 176.117 0.167 0.000 1.001 229 I CA -0.434 60.893 61.300 0.045 0.000 1.119 229 I CB 2.125 40.101 38.000 -0.041 0.000 1.289 229 I HN 0.237 nan 8.210 nan 0.000 0.438 230 T N 0.000 114.628 114.554 0.123 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.137 62.100 0.062 0.000 1.349 230 T CB 0.000 68.882 68.868 0.023 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658