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 1twd_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALLEICCYSX ECALTAQQNG ADRVELCAAP KEGGLTPSLG VLKSVRQRVT DATA SEQUENCE IPVHPIIRPR GGDFCYSDGE FAAILEDVRT VRELGFPGLV TGVLDVDGNV DATA SEQUENCE DXPRXEKIXA AAGPLAVTFH RAFDXCANPL YTLNNLAELG IARVLTSGQK DATA SEQUENCE SDALQGLSKI XELIAHRDAP IIXAGAGVRA ENLHHFLDAG VLEVHSSAGA DATA SEQUENCE WQASPXRYRX XXXXXXXXXX XXEYSRYIVD GAAVAEXKGI IERHQAKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 L N 1.531 122.747 121.223 -0.012 0.000 2.326 3 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 3 L C -0.781 176.069 176.870 -0.033 0.000 1.092 3 L CA -0.855 53.973 54.840 -0.020 0.000 0.810 3 L CB 1.034 43.081 42.059 -0.020 0.000 1.153 3 L HN 0.791 nan 8.230 nan 0.000 0.439 4 L N 5.337 126.535 121.223 -0.041 0.000 2.262 4 L HA 0.407 4.746 4.340 -0.000 0.000 0.288 4 L C -0.420 176.403 176.870 -0.079 0.000 1.035 4 L CA 0.191 54.997 54.840 -0.057 0.000 0.820 4 L CB 1.161 43.190 42.059 -0.050 0.000 1.204 4 L HN 0.692 nan 8.230 nan 0.000 0.424 5 E N 5.431 125.575 120.200 -0.094 0.000 2.166 5 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 5 E C -1.320 175.146 176.600 -0.223 0.000 0.941 5 E CA -0.774 55.551 56.400 -0.124 0.000 0.784 5 E CB 1.137 30.801 29.700 -0.059 0.000 1.115 5 E HN 0.518 nan 8.360 nan 0.000 0.399 6 I N 4.094 124.531 120.570 -0.222 0.000 2.378 6 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 6 I C 0.026 175.964 176.117 -0.298 0.000 0.992 6 I CA -0.920 60.214 61.300 -0.277 0.000 1.154 6 I CB 1.005 38.896 38.000 -0.182 0.000 1.315 6 I HN 0.653 nan 8.210 nan 0.000 0.448 7 C N 7.229 126.288 119.300 -0.401 0.000 2.482 7 C HA 0.500 4.960 4.460 -0.000 0.000 0.378 7 C C 0.369 175.175 174.990 -0.306 0.000 1.284 7 C CA -0.143 58.689 59.018 -0.309 0.000 1.826 7 C CB -1.319 26.289 27.740 -0.221 0.000 2.473 7 C HN 0.834 nan 8.230 nan 0.000 0.562 8 C N 5.784 124.886 119.300 -0.330 0.000 2.455 8 C HA 0.444 4.904 4.460 -0.000 0.000 0.320 8 C C -0.007 174.777 174.990 -0.343 0.000 1.226 8 C CA -0.562 58.304 59.018 -0.254 0.000 1.569 8 C CB 0.758 28.419 27.740 -0.133 0.000 2.200 8 C HN 0.917 nan 8.230 nan 0.000 0.491 9 Y N 1.562 121.867 120.300 0.009 0.000 2.571 9 Y HA 0.294 4.844 4.550 -0.000 0.000 0.275 9 Y C 1.389 177.305 175.900 0.026 0.000 1.179 9 Y CA 0.104 58.225 58.100 0.036 0.000 1.242 9 Y CB 0.062 38.569 38.460 0.079 0.000 1.126 9 Y HN 0.836 nan 8.280 nan 0.000 0.524 13 C N 1.579 120.876 119.300 -0.005 0.000 2.440 13 C HA 0.154 4.614 4.460 -0.000 0.000 0.278 13 C C 2.705 177.672 174.990 -0.039 0.000 1.295 13 C CA 1.374 60.374 59.018 -0.029 0.000 1.738 13 C CB -0.850 26.872 27.740 -0.029 0.000 1.987 13 C HN 0.619 nan 8.230 nan 0.000 0.492 14 A N -0.056 122.748 122.820 -0.027 0.000 1.933 14 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 14 A C 2.169 179.739 177.584 -0.023 0.000 1.175 14 A CA 1.295 53.315 52.037 -0.029 0.000 0.628 14 A CB -0.601 18.396 19.000 -0.005 0.000 0.814 14 A HN 0.604 nan 8.150 nan 0.000 0.444 15 L N -0.735 120.480 121.223 -0.014 0.000 2.056 15 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 15 L C 2.732 179.589 176.870 -0.021 0.000 1.078 15 L CA 1.836 56.668 54.840 -0.013 0.000 0.749 15 L CB -0.504 41.551 42.059 -0.006 0.000 0.901 15 L HN 0.390 nan 8.230 nan 0.000 0.433 16 T N -0.260 114.278 114.554 -0.026 0.000 2.746 16 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 16 T C 1.890 176.566 174.700 -0.040 0.000 1.039 16 T CA 1.284 63.365 62.100 -0.031 0.000 1.142 16 T CB -0.222 68.623 68.868 -0.038 0.000 0.866 16 T HN 0.483 nan 8.240 nan 0.000 0.444 17 A N 1.235 124.025 122.820 -0.049 0.000 1.877 17 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 17 A C 2.287 179.842 177.584 -0.047 0.000 1.186 17 A CA 1.976 53.978 52.037 -0.059 0.000 0.620 17 A CB -0.801 18.154 19.000 -0.076 0.000 0.822 17 A HN 0.581 nan 8.150 nan 0.000 0.443 18 Q N -0.490 119.287 119.800 -0.038 0.000 2.050 18 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 18 Q C 2.026 178.011 176.000 -0.026 0.000 0.980 18 Q CA 1.905 57.689 55.803 -0.031 0.000 0.840 18 Q CB -0.201 28.522 28.738 -0.024 0.000 0.898 18 Q HN 0.797 nan 8.270 nan 0.000 0.424 19 Q N -0.397 119.389 119.800 -0.023 0.000 2.436 19 Q HA -0.014 4.326 4.340 -0.000 0.000 0.209 19 Q C 0.654 176.642 176.000 -0.020 0.000 0.965 19 Q CA 0.474 56.265 55.803 -0.019 0.000 0.910 19 Q CB 0.253 28.981 28.738 -0.016 0.000 0.980 19 Q HN 0.371 nan 8.270 nan 0.000 0.491 20 N N -0.978 117.707 118.700 -0.025 0.000 2.204 20 N HA 0.104 4.844 4.740 -0.000 0.000 0.219 20 N C 0.456 175.951 175.510 -0.024 0.000 1.151 20 N CA 0.745 53.781 53.050 -0.024 0.000 0.867 20 N CB 1.724 40.194 38.487 -0.029 0.000 1.043 20 N HN 0.345 nan 8.380 nan 0.000 0.516 21 G N 0.325 109.110 108.800 -0.025 0.000 2.184 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 21 G C 0.287 175.168 174.900 -0.031 0.000 0.995 21 G CA -0.058 45.028 45.100 -0.023 0.000 0.651 21 G HN 0.506 nan 8.290 nan 0.000 0.511 22 A N 0.475 123.270 122.820 -0.042 0.000 2.511 22 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 22 A C 1.169 178.723 177.584 -0.051 0.000 1.069 22 A CA 1.042 53.046 52.037 -0.055 0.000 0.763 22 A CB 0.260 19.218 19.000 -0.070 0.000 1.001 22 A HN 0.230 nan 8.150 nan 0.000 0.498 23 D N 0.386 120.753 120.400 -0.055 0.000 2.271 23 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 23 D C 0.881 177.139 176.300 -0.071 0.000 0.967 23 D CA 1.010 54.979 54.000 -0.051 0.000 0.867 23 D CB 0.315 41.088 40.800 -0.044 0.000 0.960 23 D HN 0.630 nan 8.370 nan 0.000 0.509 24 R N -0.340 120.102 120.500 -0.095 0.000 2.692 24 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 24 R C -2.084 174.134 176.300 -0.136 0.000 1.030 24 R CA -0.539 55.478 56.100 -0.139 0.000 0.882 24 R CB 1.929 32.104 30.300 -0.208 0.000 1.250 24 R HN -0.251 nan 8.270 nan 0.000 0.465 25 V N 1.728 121.559 119.914 -0.139 0.000 2.656 25 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 25 V C -0.809 175.227 176.094 -0.098 0.000 1.051 25 V CA -0.699 61.534 62.300 -0.111 0.000 0.893 25 V CB 1.802 33.584 31.823 -0.068 0.000 0.999 25 V HN 0.760 nan 8.190 nan 0.000 0.426 26 E N 3.725 123.873 120.200 -0.087 0.000 2.134 26 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 26 E C -1.484 175.058 176.600 -0.097 0.000 0.959 26 E CA -0.745 55.634 56.400 -0.034 0.000 0.783 26 E CB 1.647 31.379 29.700 0.054 0.000 1.095 26 E HN 0.538 nan 8.360 nan 0.000 0.399 27 L N 6.045 127.216 121.223 -0.087 0.000 2.264 27 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 27 L C -1.374 175.420 176.870 -0.127 0.000 1.044 27 L CA -0.048 54.721 54.840 -0.117 0.000 0.807 27 L CB 0.497 42.503 42.059 -0.087 0.000 1.192 27 L HN 0.697 nan 8.230 nan 0.000 0.425 28 C N 3.067 122.262 119.300 -0.175 0.000 3.108 28 C HA 1.000 5.460 4.460 -0.000 0.000 0.321 28 C C 0.118 175.171 174.990 0.105 0.000 1.357 28 C CA -0.631 58.340 59.018 -0.078 0.000 1.562 28 C CB 1.287 28.938 27.740 -0.149 0.000 2.003 28 C HN 0.995 nan 8.230 nan 0.000 0.460 29 A N -0.085 122.872 122.820 0.229 0.000 2.485 29 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 29 A C -0.078 177.671 177.584 0.276 0.000 1.147 29 A CA 0.196 52.392 52.037 0.266 0.000 0.750 29 A CB 0.561 19.637 19.000 0.126 0.000 1.331 29 A HN 2.779 nan 8.150 nan 0.000 0.419 30 A N 0.617 123.518 122.820 0.135 0.000 2.360 30 A HA -0.053 4.266 4.320 -0.000 0.000 0.289 30 A C -1.053 176.461 177.584 -0.115 0.000 1.437 30 A CA 0.548 52.590 52.037 0.009 0.000 0.734 30 A CB -1.576 17.443 19.000 0.031 0.000 1.145 30 A HN 0.697 nan 8.150 nan 0.000 0.374 31 P HA -0.186 nan 4.420 nan 0.000 0.219 31 P C 1.085 178.183 177.300 -0.337 0.000 1.146 31 P CA 1.575 64.219 63.100 -0.759 0.000 0.808 31 P CB 0.004 31.015 31.700 -1.147 0.000 0.779 32 K N -0.359 119.914 120.400 -0.212 0.000 2.439 32 K HA -0.044 4.276 4.320 -0.000 0.000 0.197 32 K C 1.680 178.228 176.600 -0.087 0.000 1.041 32 K CA 0.675 56.883 56.287 -0.132 0.000 0.970 32 K CB 0.001 32.446 32.500 -0.092 0.000 0.773 32 K HN 0.173 nan 8.250 nan 0.000 0.479 33 E N -0.606 119.555 120.200 -0.064 0.000 2.481 33 E HA 0.047 4.397 4.350 -0.000 0.000 0.198 33 E C 0.904 177.497 176.600 -0.012 0.000 1.027 33 E CA 0.391 56.772 56.400 -0.032 0.000 0.900 33 E CB 1.146 30.842 29.700 -0.008 0.000 0.993 33 E HN 0.427 nan 8.360 nan 0.000 0.482 34 G N 1.025 109.824 108.800 -0.001 0.000 2.157 34 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 34 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 34 G C 0.550 175.534 174.900 0.139 0.000 0.979 34 G CA 0.300 45.431 45.100 0.051 0.000 0.650 34 G HN 0.690 nan 8.290 nan 0.000 0.529 35 G N -1.621 107.294 108.800 0.191 0.000 3.448 35 G HA2 0.340 4.300 3.960 -0.000 0.000 0.685 35 G HA3 0.340 4.300 3.960 -0.000 0.000 0.685 35 G C -0.820 174.162 174.900 0.137 0.000 1.151 35 G CA -0.067 45.185 45.100 0.253 0.000 1.023 35 G HN 1.227 nan 8.290 nan 0.000 0.499 36 L N 1.069 122.370 121.223 0.131 0.000 2.279 36 L HA 0.794 5.133 4.340 -0.000 0.000 0.262 36 L C 1.227 178.129 176.870 0.054 0.000 1.019 36 L CA -0.617 54.270 54.840 0.079 0.000 0.823 36 L CB 1.681 43.777 42.059 0.061 0.000 1.358 36 L HN 0.638 nan 8.230 nan 0.000 0.432 37 T N 2.365 116.931 114.554 0.021 0.000 2.871 37 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 37 T C -2.324 172.375 174.700 -0.003 0.000 0.998 37 T CA -0.394 61.699 62.100 -0.012 0.000 1.162 37 T CB 0.092 68.938 68.868 -0.036 0.000 0.947 37 T HN 0.273 nan 8.240 nan 0.000 0.536 38 P HA 0.213 nan 4.420 nan 0.000 0.274 38 P C -0.016 177.284 177.300 0.000 0.000 1.231 38 P CA -0.620 62.482 63.100 0.003 0.000 0.790 38 P CB 0.473 32.165 31.700 -0.013 0.000 0.951 39 S N 1.738 117.449 115.700 0.018 0.000 2.589 39 S HA 0.024 4.494 4.470 -0.000 0.000 0.265 39 S C 1.159 175.773 174.600 0.024 0.000 1.342 39 S CA -0.416 57.795 58.200 0.018 0.000 1.005 39 S CB -0.039 63.176 63.200 0.025 0.000 0.909 39 S HN 0.360 nan 8.310 nan 0.000 0.555 40 L N 2.426 123.663 121.223 0.024 0.000 2.079 40 L HA 0.118 4.458 4.340 -0.000 0.000 0.210 40 L C 2.356 179.255 176.870 0.049 0.000 1.081 40 L CA 2.379 57.241 54.840 0.038 0.000 0.752 40 L CB -1.502 40.575 42.059 0.029 0.000 0.896 40 L HN 0.992 nan 8.230 nan 0.000 0.433 41 G N -1.266 107.558 108.800 0.040 0.000 2.418 41 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 41 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 41 G C 1.513 176.444 174.900 0.053 0.000 1.158 41 G CA 1.078 46.202 45.100 0.041 0.000 0.771 41 G HN 0.333 nan 8.290 nan 0.000 0.545 42 V N 0.862 120.809 119.914 0.055 0.000 2.358 42 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 42 V C 2.901 179.054 176.094 0.098 0.000 1.047 42 V CA 1.229 63.568 62.300 0.065 0.000 1.035 42 V CB -0.379 31.477 31.823 0.055 0.000 0.658 42 V HN 0.330 nan 8.190 nan 0.000 0.452 43 L N -0.418 120.872 121.223 0.111 0.000 2.017 43 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 43 L C 2.625 179.658 176.870 0.271 0.000 1.073 43 L CA 1.812 56.788 54.840 0.225 0.000 0.745 43 L CB -0.655 41.512 42.059 0.181 0.000 0.894 43 L HN 0.268 nan 8.230 nan 0.000 0.432 44 K N -0.609 119.879 120.400 0.148 0.000 2.097 44 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 44 K C 2.411 179.046 176.600 0.057 0.000 1.049 44 K CA 1.564 57.901 56.287 0.083 0.000 0.933 44 K CB -0.238 32.294 32.500 0.052 0.000 0.717 44 K HN 0.145 nan 8.250 nan 0.000 0.442 45 S N 0.698 116.437 115.700 0.066 0.000 2.356 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 45 S C 2.030 176.661 174.600 0.052 0.000 1.032 45 S CA 1.146 59.374 58.200 0.048 0.000 1.005 45 S CB -0.159 63.070 63.200 0.048 0.000 0.867 45 S HN 0.079 nan 8.310 nan 0.000 0.449 46 V N 2.601 122.573 119.914 0.097 0.000 2.407 46 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 46 V C 2.828 178.947 176.094 0.042 0.000 1.055 46 V CA 1.579 63.944 62.300 0.109 0.000 1.049 46 V CB -0.686 31.265 31.823 0.213 0.000 0.662 46 V HN 0.375 nan 8.190 nan 0.000 0.455 47 R N 0.084 120.570 120.500 -0.023 0.000 2.152 47 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 47 R C 2.114 178.343 176.300 -0.119 0.000 1.117 47 R CA 1.271 57.242 56.100 -0.215 0.000 0.981 47 R CB -0.421 29.684 30.300 -0.325 0.000 0.870 47 R HN 0.646 nan 8.270 nan 0.000 0.451 48 Q N -0.670 119.097 119.800 -0.055 0.000 2.402 48 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 48 Q C 1.433 177.418 176.000 -0.025 0.000 0.919 48 Q CA 0.397 56.177 55.803 -0.039 0.000 0.923 48 Q CB 0.461 29.186 28.738 -0.022 0.000 1.048 48 Q HN 0.064 nan 8.270 nan 0.000 0.515 49 R N -0.507 119.985 120.500 -0.014 0.000 2.316 49 R HA 0.225 4.565 4.340 -0.000 0.000 0.201 49 R C 0.068 176.363 176.300 -0.007 0.000 0.888 49 R CA 0.273 56.369 56.100 -0.006 0.000 1.041 49 R CB 0.897 31.200 30.300 0.006 0.000 1.115 49 R HN -0.057 nan 8.270 nan 0.000 0.559 50 V N 1.854 121.764 119.914 -0.007 0.000 2.459 50 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 50 V C 1.226 177.309 176.094 -0.019 0.000 1.029 50 V CA -0.240 62.058 62.300 -0.004 0.000 0.874 50 V CB 1.807 33.642 31.823 0.019 0.000 0.985 50 V HN 0.286 nan 8.190 nan 0.000 0.438 51 T N 1.397 115.940 114.554 -0.018 0.000 3.040 51 T HA 0.245 4.594 4.350 -0.000 0.000 0.252 51 T C 0.797 175.487 174.700 -0.017 0.000 1.064 51 T CA 0.238 62.324 62.100 -0.023 0.000 1.110 51 T CB -0.101 68.754 68.868 -0.022 0.000 0.921 51 T HN 0.557 nan 8.240 nan 0.000 0.480 52 I N 0.320 120.882 120.570 -0.013 0.000 3.060 52 I HA 0.425 4.595 4.170 -0.000 0.000 0.285 52 I C -2.719 173.395 176.117 -0.004 0.000 1.190 52 I CA -2.532 58.759 61.300 -0.015 0.000 1.363 52 I CB -0.402 37.583 38.000 -0.026 0.000 1.396 52 I HN -0.184 nan 8.210 nan 0.000 0.607 53 P HA 0.126 nan 4.420 nan 0.000 0.264 53 P C -0.956 176.343 177.300 -0.002 0.000 1.193 53 P CA 0.061 63.169 63.100 0.013 0.000 0.763 53 P CB 0.690 32.376 31.700 -0.024 0.000 0.810 54 V N 4.634 124.639 119.914 0.152 0.000 2.531 54 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 54 V C -0.281 176.048 176.094 0.392 0.000 1.034 54 V CA -0.473 61.950 62.300 0.206 0.000 0.865 54 V CB 1.365 33.390 31.823 0.336 0.000 0.995 54 V HN 0.580 nan 8.190 nan 0.000 0.424 55 H N 4.979 124.076 119.070 0.045 0.000 2.685 55 H HA 0.353 4.909 4.556 -0.000 0.000 0.307 55 H C -2.625 172.620 175.328 -0.139 0.000 1.017 55 H CA -2.121 53.909 56.048 -0.030 0.000 1.237 55 H CB 2.138 31.895 29.762 -0.008 0.000 1.409 55 H HN 0.433 nan 8.280 nan 0.000 0.488 56 P HA 0.048 nan 4.420 nan 0.000 0.275 56 P C -0.030 177.188 177.300 -0.137 0.000 1.228 56 P CA -0.235 62.702 63.100 -0.272 0.000 0.786 56 P CB 1.278 32.641 31.700 -0.561 0.000 0.927 57 I N 3.082 123.604 120.570 -0.080 0.000 2.581 57 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 57 I C -0.513 175.586 176.117 -0.031 0.000 1.047 57 I CA -0.382 60.911 61.300 -0.012 0.000 1.374 57 I CB 0.426 38.449 38.000 0.038 0.000 1.423 57 I HN 0.107 nan 8.210 nan 0.000 0.549 58 I N 7.913 128.479 120.570 -0.006 0.000 2.437 58 I HA 0.431 4.600 4.170 -0.000 0.000 0.279 58 I C -0.310 175.815 176.117 0.013 0.000 1.028 58 I CA -0.315 60.962 61.300 -0.038 0.000 1.142 58 I CB 0.658 38.612 38.000 -0.077 0.000 1.266 58 I HN 0.621 nan 8.210 nan 0.000 0.461 59 R N 8.714 129.219 120.500 0.008 0.000 2.659 59 R HA 0.344 4.684 4.340 -0.000 0.000 0.290 59 R C -2.323 173.974 176.300 -0.005 0.000 1.253 59 R CA -0.747 55.383 56.100 0.051 0.000 1.010 59 R CB 2.604 33.009 30.300 0.175 0.000 1.236 59 R HN 0.143 nan 8.270 nan 0.000 0.413 60 P HA -0.094 nan 4.420 nan 0.000 0.225 60 P C -0.691 176.626 177.300 0.028 0.000 1.156 60 P CA 0.805 63.877 63.100 -0.047 0.000 0.787 60 P CB 0.368 32.003 31.700 -0.109 0.000 0.802 61 R N -2.509 118.045 120.500 0.090 0.000 2.733 61 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 61 R C 0.017 176.349 176.300 0.053 0.000 1.029 61 R CA -0.889 55.255 56.100 0.074 0.000 0.888 61 R CB 0.112 30.460 30.300 0.080 0.000 1.251 61 R HN -0.187 nan 8.270 nan 0.000 0.464 62 G N -0.649 108.146 108.800 -0.009 0.000 2.508 62 G HA2 0.532 4.492 3.960 -0.000 0.000 0.278 62 G HA3 0.532 4.492 3.960 -0.000 0.000 0.278 62 G C 0.356 175.162 174.900 -0.156 0.000 1.389 62 G CA -0.245 44.811 45.100 -0.073 0.000 1.050 62 G HN 1.118 nan 8.290 nan 0.000 0.522 63 G N -0.351 108.316 108.800 -0.222 0.000 2.542 63 G HA2 0.041 4.001 3.960 -0.000 0.000 0.235 63 G HA3 0.041 4.001 3.960 -0.000 0.000 0.235 63 G C 0.067 174.648 174.900 -0.532 0.000 1.286 63 G CA 0.718 45.653 45.100 -0.275 0.000 0.904 63 G HN 1.413 nan 8.290 nan 0.000 0.577 64 D N -0.591 119.529 120.400 -0.465 0.000 2.372 64 D HA 0.467 5.107 4.640 -0.000 0.000 0.243 64 D C 0.634 176.385 176.300 -0.915 0.000 1.297 64 D CA -0.061 53.584 54.000 -0.592 0.000 0.958 64 D CB 0.046 40.674 40.800 -0.287 0.000 1.114 64 D HN 0.366 nan 8.370 nan 0.000 0.496 65 F N -1.481 118.275 119.950 -0.322 0.000 2.772 65 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 65 F C 0.316 175.696 175.800 -0.699 0.000 1.136 65 F CA -1.040 56.613 58.000 -0.579 0.000 1.322 65 F CB 0.439 39.348 39.000 -0.152 0.000 0.967 65 F HN 0.289 nan 8.300 nan 0.000 0.513 66 C N 2.356 121.381 119.300 -0.458 0.000 2.125 66 C HA 0.445 4.905 4.460 -0.000 0.000 0.355 66 C C 0.051 174.876 174.990 -0.276 0.000 1.047 66 C CA -0.852 58.011 59.018 -0.259 0.000 1.501 66 C CB -2.164 25.497 27.740 -0.130 0.000 1.783 66 C HN 0.307 nan 8.230 nan 0.000 0.455 67 Y N 3.272 123.608 120.300 0.060 0.000 2.336 67 Y HA 0.358 4.907 4.550 -0.000 0.000 0.331 67 Y C 1.356 177.287 175.900 0.051 0.000 1.211 67 Y CA 0.053 58.195 58.100 0.071 0.000 1.346 67 Y CB 0.689 39.237 38.460 0.147 0.000 1.271 67 Y HN 0.683 nan 8.280 nan 0.000 0.538 68 S N 0.288 116.128 115.700 0.233 0.000 2.634 68 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 68 S C 0.590 175.298 174.600 0.180 0.000 1.271 68 S CA -0.550 57.737 58.200 0.146 0.000 0.985 68 S CB 0.724 63.991 63.200 0.111 0.000 0.968 68 S HN 0.657 nan 8.310 nan 0.000 0.568 69 D N 1.155 121.636 120.400 0.135 0.000 2.144 69 D HA 0.009 4.649 4.640 -0.000 0.000 0.199 69 D C 2.076 178.476 176.300 0.167 0.000 0.984 69 D CA 1.542 55.642 54.000 0.166 0.000 0.834 69 D CB -1.020 39.848 40.800 0.113 0.000 0.955 69 D HN 0.756 nan 8.370 nan 0.000 0.465 70 G N 0.974 109.844 108.800 0.116 0.000 2.421 70 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 70 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 70 G C 1.529 176.476 174.900 0.078 0.000 1.171 70 G CA 0.477 45.626 45.100 0.081 0.000 0.775 70 G HN 0.290 nan 8.290 nan 0.000 0.543 71 E N -0.478 119.788 120.200 0.110 0.000 2.072 71 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 71 E C 2.091 178.726 176.600 0.058 0.000 0.985 71 E CA 0.638 57.083 56.400 0.075 0.000 0.801 71 E CB -0.215 29.574 29.700 0.149 0.000 0.750 71 E HN 0.411 nan 8.360 nan 0.000 0.452 72 F N 1.520 121.471 119.950 0.001 0.000 2.234 72 F HA -0.086 4.440 4.527 -0.000 0.000 0.299 72 F C 2.164 177.951 175.800 -0.023 0.000 1.087 72 F CA 1.036 59.030 58.000 -0.011 0.000 1.340 72 F CB -0.319 38.715 39.000 0.056 0.000 1.031 72 F HN -0.066 nan 8.300 nan 0.000 0.500 73 A N 0.207 123.007 122.820 -0.035 0.000 1.902 73 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 73 A C 2.444 179.928 177.584 -0.168 0.000 1.181 73 A CA 1.816 53.783 52.037 -0.117 0.000 0.623 73 A CB -1.483 17.506 19.000 -0.018 0.000 0.818 73 A HN 0.431 nan 8.150 nan 0.000 0.443 74 A N -0.178 122.569 122.820 -0.121 0.000 1.898 74 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 74 A C 2.115 179.593 177.584 -0.177 0.000 1.181 74 A CA 1.400 53.365 52.037 -0.120 0.000 0.620 74 A CB -0.580 18.371 19.000 -0.082 0.000 0.819 74 A HN 0.486 nan 8.150 nan 0.000 0.442 75 I N -0.819 119.605 120.570 -0.243 0.000 2.163 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 75 I C 2.323 178.252 176.117 -0.313 0.000 1.085 75 I CA 0.962 62.095 61.300 -0.278 0.000 1.347 75 I CB -0.281 37.540 38.000 -0.298 0.000 1.044 75 I HN 0.236 nan 8.210 nan 0.000 0.408 76 L N 0.619 121.562 121.223 -0.467 0.000 2.046 76 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 76 L C 2.501 179.243 176.870 -0.212 0.000 1.077 76 L CA 1.842 56.450 54.840 -0.386 0.000 0.747 76 L CB -0.958 40.820 42.059 -0.468 0.000 0.896 76 L HN 0.232 nan 8.230 nan 0.000 0.432 77 E N -0.385 119.708 120.200 -0.178 0.000 2.110 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 77 E C 1.791 178.336 176.600 -0.092 0.000 0.988 77 E CA 1.432 57.766 56.400 -0.110 0.000 0.804 77 E CB -0.157 29.491 29.700 -0.088 0.000 0.745 77 E HN 0.432 nan 8.360 nan 0.000 0.458 78 D N -0.485 119.850 120.400 -0.109 0.000 2.144 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 78 D C 1.981 178.230 176.300 -0.085 0.000 0.978 78 D CA 1.027 54.973 54.000 -0.089 0.000 0.833 78 D CB -0.025 40.715 40.800 -0.101 0.000 0.961 78 D HN 0.132 nan 8.370 nan 0.000 0.470 79 V N 1.367 121.219 119.914 -0.103 0.000 2.295 79 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 79 V C 2.527 178.589 176.094 -0.053 0.000 1.049 79 V CA 1.537 63.787 62.300 -0.084 0.000 1.024 79 V CB -0.352 31.414 31.823 -0.095 0.000 0.648 79 V HN 0.131 nan 8.190 nan 0.000 0.447 80 R N -0.346 120.120 120.500 -0.057 0.000 2.091 80 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 80 R C 2.370 178.665 176.300 -0.009 0.000 1.136 80 R CA 1.986 58.067 56.100 -0.033 0.000 0.959 80 R CB -0.773 29.503 30.300 -0.040 0.000 0.856 80 R HN 0.509 nan 8.270 nan 0.000 0.437 81 T N 0.659 115.206 114.554 -0.011 0.000 2.777 81 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 81 T C 1.989 176.729 174.700 0.066 0.000 1.040 81 T CA 1.214 63.324 62.100 0.018 0.000 1.141 81 T CB -0.125 68.747 68.868 0.006 0.000 0.868 81 T HN 0.001 nan 8.240 nan 0.000 0.444 82 V N 1.464 121.408 119.914 0.050 0.000 2.407 82 V HA -0.138 3.981 4.120 -0.000 0.000 0.248 82 V C 2.617 178.832 176.094 0.203 0.000 1.055 82 V CA 1.559 63.937 62.300 0.129 0.000 1.049 82 V CB -0.594 31.198 31.823 -0.053 0.000 0.662 82 V HN 0.363 nan 8.190 nan 0.000 0.455 83 R N 0.216 120.768 120.500 0.087 0.000 2.066 83 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 83 R C 2.298 178.635 176.300 0.060 0.000 1.131 83 R CA 1.888 58.028 56.100 0.066 0.000 0.955 83 R CB -0.184 30.129 30.300 0.021 0.000 0.851 83 R HN 0.621 nan 8.270 nan 0.000 0.432 84 E N 0.555 120.784 120.200 0.048 0.000 2.118 84 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 84 E C 1.986 178.604 176.600 0.029 0.000 0.992 84 E CA 1.245 57.663 56.400 0.029 0.000 0.804 84 E CB -0.118 29.596 29.700 0.022 0.000 0.741 84 E HN 0.372 nan 8.360 nan 0.000 0.458 85 L N -0.459 120.806 121.223 0.069 0.000 2.465 85 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 85 L C 1.468 178.273 176.870 -0.108 0.000 1.145 85 L CA 0.655 55.511 54.840 0.026 0.000 0.834 85 L CB -0.199 41.955 42.059 0.159 0.000 0.944 85 L HN 0.394 nan 8.230 nan 0.000 0.451 86 G N -0.912 107.857 108.800 -0.052 0.000 2.144 86 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 86 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 86 G C 0.108 174.919 174.900 -0.148 0.000 0.988 86 G CA -0.622 44.411 45.100 -0.111 0.000 0.659 86 G HN 0.130 nan 8.290 nan 0.000 0.522 87 F N 1.016 120.967 119.950 0.002 0.000 2.506 87 F HA 0.354 4.881 4.527 -0.000 0.000 0.351 87 F C 0.137 175.944 175.800 0.010 0.000 1.136 87 F CA -1.002 57.009 58.000 0.018 0.000 1.298 87 F CB 0.864 39.875 39.000 0.018 0.000 1.145 87 F HN -0.079 nan 8.300 nan 0.000 0.593 88 P HA 0.135 nan 4.420 nan 0.000 0.236 88 P C 0.248 177.553 177.300 0.008 0.000 1.177 88 P CA 0.767 63.947 63.100 0.135 0.000 0.773 88 P CB 0.585 32.397 31.700 0.185 0.000 0.878 89 G N -0.373 108.359 108.800 -0.113 0.000 2.548 89 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 89 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 89 G C -2.109 172.542 174.900 -0.415 0.000 1.349 89 G CA -0.599 44.129 45.100 -0.620 0.000 0.792 89 G HN 0.222 nan 8.290 nan 0.000 0.481 90 L N -2.951 118.037 121.223 -0.392 0.000 2.720 90 L HA 0.932 5.272 4.340 -0.000 0.000 0.261 90 L C -1.183 175.614 176.870 -0.121 0.000 1.046 90 L CA -1.222 53.510 54.840 -0.180 0.000 0.886 90 L CB 1.650 43.622 42.059 -0.145 0.000 1.493 90 L HN 0.571 nan 8.230 nan 0.000 0.407 91 V N 0.137 120.012 119.914 -0.064 0.000 2.531 91 V HA 0.912 5.032 4.120 -0.000 0.000 0.301 91 V C -0.113 175.929 176.094 -0.086 0.000 1.034 91 V CA 0.207 62.480 62.300 -0.045 0.000 0.865 91 V CB 1.313 33.163 31.823 0.045 0.000 0.995 91 V HN 1.111 nan 8.190 nan 0.000 0.424 92 T N 2.194 116.554 114.554 -0.325 0.000 2.653 92 T HA 0.836 5.186 4.350 -0.000 0.000 0.306 92 T C -0.904 173.018 174.700 -1.297 0.000 1.426 92 T CA 0.098 61.890 62.100 -0.513 0.000 1.008 92 T CB 1.949 70.706 68.868 -0.186 0.000 1.692 92 T HN 1.467 nan 8.240 nan 0.000 0.483 93 G N 0.303 108.549 108.800 -0.923 0.000 2.433 93 G HA2 0.519 4.479 3.960 -0.000 0.000 0.306 93 G HA3 0.519 4.479 3.960 -0.000 0.000 0.306 93 G C -2.167 172.618 174.900 -0.192 0.000 1.627 93 G CA -0.208 44.216 45.100 -1.127 0.000 0.893 93 G HN 0.879 nan 8.290 nan 0.000 0.648 94 V N 2.219 122.162 119.914 0.048 0.000 2.686 94 V HA 0.709 4.828 4.120 -0.000 0.000 0.306 94 V C -0.094 176.132 176.094 0.221 0.000 1.065 94 V CA -0.678 61.768 62.300 0.244 0.000 0.894 94 V CB 1.610 33.599 31.823 0.275 0.000 1.004 94 V HN 0.757 nan 8.190 nan 0.000 0.424 95 L N 3.109 124.437 121.223 0.175 0.000 2.323 95 L HA 0.706 5.046 4.340 -0.000 0.000 0.265 95 L C -0.483 176.424 176.870 0.062 0.000 1.012 95 L CA -0.888 54.036 54.840 0.140 0.000 0.820 95 L CB 2.279 44.436 42.059 0.164 0.000 1.334 95 L HN 0.791 nan 8.230 nan 0.000 0.427 96 D N -0.159 120.268 120.400 0.044 0.000 2.466 96 D HA 0.176 4.815 4.640 -0.000 0.000 0.262 96 D C 1.003 177.307 176.300 0.006 0.000 1.177 96 D CA -0.596 53.411 54.000 0.012 0.000 1.035 96 D CB 0.857 41.662 40.800 0.009 0.000 1.105 96 D HN 0.313 nan 8.370 nan 0.000 0.551 97 V N -2.712 117.197 119.914 -0.008 0.000 2.867 97 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 97 V C 0.552 176.640 176.094 -0.009 0.000 1.099 97 V CA 1.593 63.885 62.300 -0.013 0.000 1.122 97 V CB -0.699 31.113 31.823 -0.019 0.000 0.708 97 V HN 0.403 nan 8.190 nan 0.000 0.490 98 D N 0.743 121.139 120.400 -0.006 0.000 2.340 98 D HA 0.300 4.940 4.640 -0.000 0.000 0.217 98 D C 1.754 178.050 176.300 -0.007 0.000 1.081 98 D CA 0.916 54.909 54.000 -0.011 0.000 0.842 98 D CB 0.529 41.318 40.800 -0.018 0.000 0.934 98 D HN 0.731 nan 8.370 nan 0.000 0.511 99 G N 1.220 110.026 108.800 0.010 0.000 2.136 99 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 99 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 99 G C 0.146 175.059 174.900 0.021 0.000 0.989 99 G CA -0.384 44.727 45.100 0.018 0.000 0.682 99 G HN 0.226 nan 8.290 nan 0.000 0.522 100 N N -0.213 118.507 118.700 0.034 0.000 2.492 100 N HA 0.467 5.207 4.740 -0.000 0.000 0.289 100 N C 0.536 176.091 175.510 0.074 0.000 1.133 100 N CA -0.421 52.665 53.050 0.060 0.000 0.961 100 N CB 1.889 40.418 38.487 0.070 0.000 1.186 100 N HN 0.040 nan 8.380 nan 0.000 0.493 101 V N 1.427 121.381 119.914 0.067 0.000 2.599 101 V HA -0.057 4.063 4.120 -0.000 0.000 0.300 101 V C 0.991 177.125 176.094 0.068 0.000 1.034 101 V CA 0.182 62.526 62.300 0.073 0.000 1.115 101 V CB 0.467 32.256 31.823 -0.057 0.000 0.934 101 V HN 0.613 nan 8.190 nan 0.000 0.485 108 K N 1.139 121.630 120.400 0.151 0.000 2.097 108 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 108 K C 1.268 177.940 176.600 0.120 0.000 1.050 108 K CA 0.769 57.156 56.287 0.167 0.000 0.938 108 K CB 0.153 32.841 32.500 0.314 0.000 0.718 108 K HN 0.064 nan 8.250 nan 0.000 0.442 112 A N 0.529 123.345 122.820 -0.007 0.000 1.969 112 A HA 0.367 4.687 4.320 -0.000 0.000 0.218 112 A C 2.204 179.775 177.584 -0.023 0.000 1.169 112 A CA 2.233 54.255 52.037 -0.024 0.000 0.635 112 A CB -0.756 18.214 19.000 -0.051 0.000 0.810 112 A HN 1.581 nan 8.150 nan 0.000 0.445 113 A N -1.259 121.549 122.820 -0.021 0.000 2.066 113 A HA 0.371 4.691 4.320 -0.000 0.000 0.218 113 A C 2.074 179.648 177.584 -0.016 0.000 1.157 113 A CA 1.564 53.587 52.037 -0.024 0.000 0.670 113 A CB -1.173 17.809 19.000 -0.030 0.000 0.804 113 A HN 1.874 nan 8.150 nan 0.000 0.453 114 G N 0.221 109.014 108.800 -0.011 0.000 2.629 114 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.313 114 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.313 114 G C -0.490 174.404 174.900 -0.010 0.000 1.217 114 G CA 0.558 45.653 45.100 -0.008 0.000 0.994 114 G HN 0.585 nan 8.290 nan 0.000 0.549 115 P HA 0.320 nan 4.420 nan 0.000 0.249 115 P C 0.665 177.956 177.300 -0.016 0.000 1.229 115 P CA -0.000 63.094 63.100 -0.009 0.000 0.788 115 P CB 0.091 31.788 31.700 -0.005 0.000 1.072 116 L N 1.191 122.400 121.223 -0.024 0.000 2.483 116 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 116 L C 1.008 177.833 176.870 -0.075 0.000 1.213 116 L CA -0.101 54.710 54.840 -0.049 0.000 0.843 116 L CB -0.172 41.853 42.059 -0.058 0.000 1.107 116 L HN -0.020 nan 8.230 nan 0.000 0.487 117 A N 3.991 126.739 122.820 -0.120 0.000 2.350 117 A HA 0.510 4.830 4.320 -0.000 0.000 0.293 117 A C -0.389 177.076 177.584 -0.198 0.000 1.231 117 A CA -0.463 51.502 52.037 -0.119 0.000 0.883 117 A CB -0.184 18.774 19.000 -0.069 0.000 1.133 117 A HN 0.411 nan 8.150 nan 0.000 0.533 118 V N 3.398 123.250 119.914 -0.105 0.000 2.432 118 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 118 V C 0.566 176.637 176.094 -0.039 0.000 1.043 118 V CA -0.145 62.101 62.300 -0.090 0.000 0.925 118 V CB 1.460 33.257 31.823 -0.044 0.000 0.985 118 V HN 0.862 nan 8.190 nan 0.000 0.466 119 T N 5.850 120.381 114.554 -0.037 0.000 2.767 119 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 119 T C -0.567 174.120 174.700 -0.022 0.000 0.973 119 T CA -0.071 62.035 62.100 0.011 0.000 0.996 119 T CB 0.558 69.457 68.868 0.052 0.000 0.927 119 T HN 0.432 nan 8.240 nan 0.000 0.456 120 F N 5.780 125.652 119.950 -0.131 0.000 2.411 120 F HA 0.360 4.887 4.527 -0.000 0.000 0.355 120 F C 0.988 176.703 175.800 -0.143 0.000 1.117 120 F CA -0.612 57.272 58.000 -0.194 0.000 1.139 120 F CB 0.413 39.339 39.000 -0.124 0.000 1.120 120 F HN 0.731 nan 8.300 nan 0.000 0.493 121 H N 3.654 122.506 119.070 -0.364 0.000 2.277 121 H HA 0.405 4.961 4.556 -0.000 0.000 0.301 121 H C 0.882 176.092 175.328 -0.196 0.000 1.655 121 H CA -0.707 55.192 56.048 -0.249 0.000 1.483 121 H CB -0.014 29.598 29.762 -0.251 0.000 1.741 121 H HN 0.565 nan 8.280 nan 0.000 0.712 122 R N -0.361 120.165 120.500 0.044 0.000 2.397 122 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 122 R C 1.729 178.009 176.300 -0.034 0.000 1.102 122 R CA 0.617 56.735 56.100 0.030 0.000 1.040 122 R CB -0.527 29.771 30.300 -0.004 0.000 0.844 122 R HN 0.673 nan 8.270 nan 0.000 0.478 123 A N 0.804 123.446 122.820 -0.298 0.000 2.019 123 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 123 A C 1.798 179.429 177.584 0.078 0.000 1.164 123 A CA 0.836 52.499 52.037 -0.623 0.000 0.644 123 A CB -0.498 17.867 19.000 -1.058 0.000 0.805 123 A HN 0.411 nan 8.150 nan 0.000 0.449 124 F N 1.258 121.330 119.950 0.203 0.000 2.161 124 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 124 F C 0.837 176.702 175.800 0.109 0.000 1.089 124 F CA 1.024 59.171 58.000 0.244 0.000 1.282 124 F CB -0.103 39.033 39.000 0.227 0.000 1.010 124 F HN 0.180 nan 8.300 nan 0.000 0.485 128 A N 1.982 124.735 122.820 -0.111 0.000 2.282 128 A HA 0.855 5.175 4.320 -0.000 0.000 0.319 128 A C 0.127 177.648 177.584 -0.105 0.000 1.121 128 A CA -0.073 51.901 52.037 -0.105 0.000 0.836 128 A CB 0.106 19.060 19.000 -0.077 0.000 1.146 128 A HN 1.942 nan 8.150 nan 0.000 0.494 129 N N 0.054 118.695 118.700 -0.099 0.000 2.568 129 N HA -0.123 4.617 4.740 -0.000 0.000 0.277 129 N C -2.406 173.079 175.510 -0.042 0.000 1.200 129 N CA 0.796 53.812 53.050 -0.057 0.000 0.702 129 N CB -1.195 37.257 38.487 -0.058 0.000 0.889 129 N HN 0.374 nan 8.380 nan 0.000 0.546 130 P HA -0.150 nan 4.420 nan 0.000 0.215 130 P C 1.881 179.211 177.300 0.049 0.000 1.157 130 P CA 1.027 64.084 63.100 -0.072 0.000 0.874 130 P CB 0.272 31.969 31.700 -0.004 0.000 0.790 131 L N -2.710 118.470 121.223 -0.072 0.000 2.027 131 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 131 L C 2.647 179.446 176.870 -0.118 0.000 1.074 131 L CA 1.542 56.194 54.840 -0.313 0.000 0.745 131 L CB -1.188 40.608 42.059 -0.438 0.000 0.898 131 L HN -0.030 nan 8.230 nan 0.000 0.433 132 Y N 1.070 121.306 120.300 -0.106 0.000 2.165 132 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 132 Y C 2.627 178.506 175.900 -0.035 0.000 1.155 132 Y CA 2.203 60.276 58.100 -0.045 0.000 1.164 132 Y CB -0.400 38.032 38.460 -0.047 0.000 0.978 132 Y HN 0.038 nan 8.280 nan 0.000 0.513 133 T N 1.400 115.978 114.554 0.040 0.000 2.746 133 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 133 T C 1.968 176.632 174.700 -0.059 0.000 1.039 133 T CA 1.689 63.758 62.100 -0.051 0.000 1.142 133 T CB -0.486 68.379 68.868 -0.006 0.000 0.866 133 T HN 0.330 nan 8.240 nan 0.000 0.444 134 L N 1.187 122.440 121.223 0.049 0.000 2.042 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 134 L C 2.561 179.416 176.870 -0.025 0.000 1.076 134 L CA 1.017 55.866 54.840 0.016 0.000 0.749 134 L CB -0.632 41.464 42.059 0.061 0.000 0.893 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 N N 0.333 119.019 118.700 -0.023 0.000 2.120 135 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 135 N C 1.544 176.965 175.510 -0.149 0.000 1.024 135 N CA 1.434 54.456 53.050 -0.046 0.000 0.852 135 N CB -0.562 37.902 38.487 -0.037 0.000 1.003 135 N HN 0.459 nan 8.380 nan 0.000 0.424 136 N N 0.534 119.076 118.700 -0.262 0.000 2.188 136 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 136 N C 1.692 177.088 175.510 -0.191 0.000 1.018 136 N CA 0.454 53.346 53.050 -0.263 0.000 0.858 136 N CB -0.022 38.253 38.487 -0.353 0.000 0.989 136 N HN 0.147 nan 8.380 nan 0.000 0.426 137 L N 0.666 121.765 121.223 -0.206 0.000 2.093 137 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 137 L C 2.566 179.366 176.870 -0.115 0.000 1.085 137 L CA 0.703 55.424 54.840 -0.198 0.000 0.755 137 L CB -0.527 41.375 42.059 -0.263 0.000 0.904 137 L HN 0.210 nan 8.230 nan 0.000 0.435 138 A N -0.091 122.673 122.820 -0.094 0.000 1.898 138 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 138 A C 2.276 179.825 177.584 -0.058 0.000 1.181 138 A CA 1.721 53.720 52.037 -0.063 0.000 0.620 138 A CB -0.481 18.491 19.000 -0.048 0.000 0.819 138 A HN 0.468 nan 8.150 nan 0.000 0.442 139 E N -0.114 120.044 120.200 -0.071 0.000 2.110 139 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 139 E C 1.787 178.359 176.600 -0.047 0.000 0.988 139 E CA 1.070 57.434 56.400 -0.059 0.000 0.804 139 E CB -0.194 29.461 29.700 -0.075 0.000 0.745 139 E HN 0.641 nan 8.360 nan 0.000 0.458 140 L N -0.717 120.474 121.223 -0.053 0.000 2.291 140 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 140 L C 1.575 178.433 176.870 -0.020 0.000 1.120 140 L CA 0.726 55.548 54.840 -0.030 0.000 0.799 140 L CB -0.031 42.011 42.059 -0.029 0.000 0.925 140 L HN 0.476 nan 8.230 nan 0.000 0.446 141 G N 0.007 108.790 108.800 -0.028 0.000 2.130 141 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 141 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 141 G C 0.224 175.113 174.900 -0.018 0.000 0.999 141 G CA -0.596 44.492 45.100 -0.021 0.000 0.686 141 G HN 0.087 nan 8.290 nan 0.000 0.515 142 I N 1.072 121.629 120.570 -0.022 0.000 2.683 142 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 142 I C 1.862 177.969 176.117 -0.017 0.000 1.175 142 I CA 1.032 62.326 61.300 -0.010 0.000 1.429 142 I CB 0.831 38.823 38.000 -0.013 0.000 1.371 142 I HN 0.284 nan 8.210 nan 0.000 0.569 143 A N 8.232 131.047 122.820 -0.009 0.000 1.930 143 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 143 A C 0.924 178.505 177.584 -0.004 0.000 1.176 143 A CA 0.859 52.893 52.037 -0.004 0.000 0.632 143 A CB 0.204 19.208 19.000 0.006 0.000 0.819 143 A HN 0.827 nan 8.150 nan 0.000 0.445 144 R N -2.734 117.765 120.500 -0.001 0.000 2.716 144 R HA 0.686 5.026 4.340 -0.000 0.000 0.271 144 R C -1.844 174.442 176.300 -0.023 0.000 1.028 144 R CA -0.636 55.454 56.100 -0.015 0.000 0.883 144 R CB 1.524 31.829 30.300 0.009 0.000 1.250 144 R HN 0.166 nan 8.270 nan 0.000 0.465 145 V N 2.162 122.029 119.914 -0.079 0.000 2.588 145 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 145 V C -1.346 174.676 176.094 -0.120 0.000 1.042 145 V CA -1.055 61.180 62.300 -0.109 0.000 0.877 145 V CB 1.774 33.399 31.823 -0.329 0.000 0.996 145 V HN 0.683 nan 8.190 nan 0.000 0.425 146 L N 6.702 127.889 121.223 -0.059 0.000 2.260 146 L HA 0.819 5.159 4.340 -0.000 0.000 0.289 146 L C -0.078 176.763 176.870 -0.049 0.000 1.057 146 L CA 1.078 55.867 54.840 -0.085 0.000 0.811 146 L CB 1.142 43.129 42.059 -0.120 0.000 1.184 146 L HN 0.931 nan 8.230 nan 0.000 0.429 147 T N 1.572 116.091 114.554 -0.058 0.000 2.894 147 T HA 0.441 4.791 4.350 -0.000 0.000 0.309 147 T C 0.203 174.927 174.700 0.040 0.000 1.208 147 T CA 0.049 62.175 62.100 0.043 0.000 1.016 147 T CB 1.357 70.258 68.868 0.056 0.000 1.192 147 T HN 0.642 nan 8.240 nan 0.000 0.491 148 S N 1.265 117.021 115.700 0.093 0.000 2.574 148 S HA 0.455 4.924 4.470 -0.000 0.000 0.242 148 S C 1.524 176.195 174.600 0.118 0.000 0.982 148 S CA 0.346 58.596 58.200 0.084 0.000 0.977 148 S CB -0.160 63.083 63.200 0.072 0.000 0.814 148 S HN 1.992 nan 8.310 nan 0.000 0.464 149 G N 1.847 110.738 108.800 0.152 0.000 2.198 149 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 149 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 149 G C 0.302 175.281 174.900 0.131 0.000 1.025 149 G CA 0.163 45.357 45.100 0.157 0.000 0.769 149 G HN 0.682 nan 8.290 nan 0.000 0.507 150 Q N -2.996 116.885 119.800 0.136 0.000 2.494 150 Q HA -0.210 4.129 4.340 -0.000 0.000 0.266 150 Q C 0.597 176.628 176.000 0.052 0.000 1.053 150 Q CA 1.878 57.724 55.803 0.072 0.000 1.029 150 Q CB -0.805 27.945 28.738 0.020 0.000 1.423 150 Q HN 0.636 nan 8.270 nan 0.000 0.516 151 K N -1.092 119.346 120.400 0.063 0.000 2.352 151 K HA 0.420 4.740 4.320 -0.000 0.000 0.240 151 K C 0.761 177.391 176.600 0.050 0.000 1.017 151 K CA -0.044 56.272 56.287 0.049 0.000 0.851 151 K CB 1.165 33.695 32.500 0.050 0.000 1.261 151 K HN -0.067 nan 8.250 nan 0.000 0.451 152 S N -0.013 115.711 115.700 0.040 0.000 2.387 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.230 152 S C -0.142 174.486 174.600 0.047 0.000 1.035 152 S CA 2.157 60.379 58.200 0.038 0.000 1.014 152 S CB -0.425 62.792 63.200 0.029 0.000 0.836 152 S HN 0.668 nan 8.310 nan 0.000 0.466 153 D N -2.390 118.043 120.400 0.055 0.000 2.596 153 D HA 0.674 5.313 4.640 -0.000 0.000 0.234 153 D C 0.418 176.777 176.300 0.099 0.000 1.181 153 D CA -0.182 53.861 54.000 0.071 0.000 0.856 153 D CB 1.084 41.926 40.800 0.069 0.000 1.498 153 D HN -0.030 nan 8.370 nan 0.000 0.446 154 A N 0.576 123.472 122.820 0.127 0.000 1.940 154 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 154 A C 1.872 179.659 177.584 0.337 0.000 1.176 154 A CA 1.311 53.471 52.037 0.204 0.000 0.631 154 A CB -0.744 18.302 19.000 0.076 0.000 0.814 154 A HN 0.584 nan 8.150 nan 0.000 0.446 155 L N -0.164 121.239 121.223 0.299 0.000 2.046 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.464 179.320 176.870 -0.023 0.000 1.077 155 L CA 2.232 57.091 54.840 0.032 0.000 0.747 155 L CB -0.778 41.214 42.059 -0.112 0.000 0.896 155 L HN 0.503 nan 8.230 nan 0.000 0.432 156 Q N -0.948 118.862 119.800 0.018 0.000 2.170 156 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 156 Q C 1.575 177.594 176.000 0.030 0.000 0.976 156 Q CA 1.232 57.040 55.803 0.009 0.000 0.858 156 Q CB -0.372 28.378 28.738 0.020 0.000 0.907 156 Q HN 0.654 nan 8.270 nan 0.000 0.433 157 G N 0.069 108.909 108.800 0.068 0.000 3.371 157 G HA2 0.042 4.002 3.960 -0.000 0.000 0.248 157 G HA3 0.042 4.002 3.960 -0.000 0.000 0.248 157 G C 1.007 175.966 174.900 0.098 0.000 1.161 157 G CA -0.216 44.933 45.100 0.081 0.000 0.796 157 G HN 0.140 nan 8.290 nan 0.000 0.539 158 L N 1.968 123.238 121.223 0.079 0.000 2.012 158 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 158 L C 3.033 179.939 176.870 0.060 0.000 1.073 158 L CA 2.666 57.550 54.840 0.075 0.000 0.748 158 L CB -0.675 41.357 42.059 -0.045 0.000 0.891 158 L HN 0.314 nan 8.230 nan 0.000 0.431 159 S N -1.413 114.310 115.700 0.039 0.000 2.383 159 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 159 S C 2.180 176.812 174.600 0.054 0.000 1.030 159 S CA 1.146 59.370 58.200 0.039 0.000 1.002 159 S CB -0.594 62.623 63.200 0.029 0.000 0.829 159 S HN 0.397 nan 8.310 nan 0.000 0.467 160 K N 1.503 121.941 120.400 0.064 0.000 2.025 160 K HA 0.164 4.483 4.320 -0.000 0.000 0.207 160 K C 1.227 177.882 176.600 0.091 0.000 1.049 160 K CA 0.557 56.890 56.287 0.077 0.000 0.933 160 K CB -0.862 31.691 32.500 0.088 0.000 0.714 160 K HN 0.520 nan 8.250 nan 0.000 0.438 164 L N 1.378 122.649 121.223 0.081 0.000 2.027 164 L HA -0.022 4.317 4.340 -0.000 0.000 0.206 164 L C 2.422 179.342 176.870 0.084 0.000 1.074 164 L CA 1.300 56.186 54.840 0.077 0.000 0.745 164 L CB -0.401 41.678 42.059 0.034 0.000 0.898 164 L HN 0.135 nan 8.230 nan 0.000 0.433 165 I N 0.285 120.890 120.570 0.059 0.000 2.286 165 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 165 I C 2.780 178.930 176.117 0.057 0.000 1.115 165 I CA 1.208 62.535 61.300 0.046 0.000 1.392 165 I CB -0.452 37.573 38.000 0.041 0.000 1.065 165 I HN 0.204 nan 8.210 nan 0.000 0.418 166 A N -0.496 122.367 122.820 0.071 0.000 1.969 166 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 166 A C 1.181 178.812 177.584 0.078 0.000 1.169 166 A CA 0.675 52.751 52.037 0.064 0.000 0.635 166 A CB -0.869 18.171 19.000 0.066 0.000 0.810 166 A HN 0.471 nan 8.150 nan 0.000 0.445 167 H N 1.278 120.357 119.070 0.015 0.000 3.070 167 H HA 0.294 4.850 4.556 -0.000 0.000 0.313 167 H C 0.452 175.782 175.328 0.003 0.000 0.997 167 H CA -0.221 55.835 56.048 0.014 0.000 1.438 167 H CB 0.292 30.067 29.762 0.021 0.000 1.455 167 H HN 0.425 nan 8.280 nan 0.000 0.575 168 R N 2.240 122.466 120.500 -0.458 0.000 2.594 168 R HA 0.242 4.582 4.340 -0.000 0.000 0.272 168 R C -0.666 175.420 176.300 -0.356 0.000 1.074 168 R CA -0.313 55.596 56.100 -0.318 0.000 1.105 168 R CB -0.326 29.838 30.300 -0.226 0.000 1.008 168 R HN 0.755 nan 8.270 nan 0.000 0.472 169 D N -0.656 119.643 120.400 -0.168 0.000 3.133 169 D HA -0.010 4.630 4.640 -0.000 0.000 0.239 169 D C -1.211 175.053 176.300 -0.060 0.000 1.136 169 D CA 1.621 55.557 54.000 -0.106 0.000 0.898 169 D CB -1.071 39.665 40.800 -0.106 0.000 0.959 169 D HN 0.907 nan 8.370 nan 0.000 0.415 170 A N 0.627 123.429 122.820 -0.030 0.000 2.594 170 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 170 A C -2.437 175.132 177.584 -0.025 0.000 1.071 170 A CA -1.241 50.799 52.037 0.005 0.000 0.685 170 A CB 1.476 20.528 19.000 0.086 0.000 1.285 170 A HN 0.078 nan 8.150 nan 0.000 0.405 171 P HA 0.375 nan 4.420 nan 0.000 0.274 171 P C -0.248 177.022 177.300 -0.050 0.000 1.260 171 P CA -0.244 62.827 63.100 -0.048 0.000 0.793 171 P CB 0.355 32.018 31.700 -0.062 0.000 1.048 172 I N 0.254 120.801 120.570 -0.038 0.000 2.710 172 I HA -0.003 4.167 4.170 -0.000 0.000 0.286 172 I C 1.104 177.185 176.117 -0.059 0.000 1.181 172 I CA 0.076 61.356 61.300 -0.034 0.000 1.430 172 I CB -0.073 37.918 38.000 -0.016 0.000 1.367 172 I HN 0.107 nan 8.210 nan 0.000 0.577 176 G N -0.116 108.580 108.800 -0.173 0.000 2.690 176 G HA2 0.967 4.927 3.960 -0.000 0.000 0.293 176 G HA3 0.967 4.927 3.960 -0.000 0.000 0.293 176 G C -0.171 174.700 174.900 -0.048 0.000 1.399 176 G CA 0.339 45.380 45.100 -0.099 0.000 0.890 176 G HN 2.651 nan 8.290 nan 0.000 0.485 177 A N -0.804 122.030 122.820 0.024 0.000 2.427 177 A HA 0.482 4.802 4.320 -0.000 0.000 0.680 177 A C 1.392 179.009 177.584 0.055 0.000 0.175 177 A CA 1.036 53.101 52.037 0.047 0.000 0.091 177 A CB -1.212 17.810 19.000 0.037 0.000 3.937 177 A HN 2.991 nan 8.150 nan 0.000 0.543 178 G N -0.211 108.631 108.800 0.070 0.000 2.162 178 G HA2 0.042 4.002 3.960 -0.000 0.000 0.260 178 G HA3 0.042 4.002 3.960 -0.000 0.000 0.260 178 G C 0.596 175.548 174.900 0.086 0.000 0.976 178 G CA 0.560 45.707 45.100 0.078 0.000 0.655 178 G HN 2.106 nan 8.290 nan 0.000 0.533 179 V N 2.116 122.052 119.914 0.038 0.000 2.521 179 V HA 0.591 4.710 4.120 -0.000 0.000 0.286 179 V C 0.881 177.002 176.094 0.045 0.000 1.034 179 V CA 0.845 63.154 62.300 0.014 0.000 1.045 179 V CB 0.547 32.258 31.823 -0.188 0.000 0.974 179 V HN 0.819 nan 8.190 nan 0.000 0.480 180 R N 4.061 124.620 120.500 0.098 0.000 2.781 180 R HA 0.777 5.116 4.340 -0.000 0.000 0.268 180 R C 0.820 177.184 176.300 0.106 0.000 1.047 180 R CA -0.326 55.820 56.100 0.077 0.000 0.925 180 R CB 1.264 31.608 30.300 0.073 0.000 1.246 180 R HN 0.394 nan 8.270 nan 0.000 0.456 181 A N 0.681 123.552 122.820 0.085 0.000 1.948 181 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 181 A C 1.556 179.226 177.584 0.145 0.000 1.177 181 A CA 2.017 54.114 52.037 0.100 0.000 0.636 181 A CB -0.750 18.292 19.000 0.070 0.000 0.815 181 A HN 0.807 nan 8.150 nan 0.000 0.449 182 E N 0.296 120.579 120.200 0.140 0.000 2.204 182 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 182 E C 1.212 177.960 176.600 0.246 0.000 0.989 182 E CA 1.417 57.920 56.400 0.171 0.000 0.824 182 E CB -0.167 29.610 29.700 0.129 0.000 0.756 182 E HN 0.956 nan 8.360 nan 0.000 0.477 183 N N -0.764 118.061 118.700 0.209 0.000 2.159 183 N HA 0.018 4.758 4.740 -0.000 0.000 0.217 183 N C 1.093 176.696 175.510 0.155 0.000 1.223 183 N CA -0.167 52.982 53.050 0.166 0.000 0.896 183 N CB -0.109 38.427 38.487 0.081 0.000 1.064 183 N HN 0.016 nan 8.380 nan 0.000 0.518 184 L N 1.667 123.035 121.223 0.243 0.000 2.079 184 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 184 L C 2.179 179.151 176.870 0.170 0.000 1.081 184 L CA 2.114 57.128 54.840 0.290 0.000 0.752 184 L CB -1.055 41.115 42.059 0.185 0.000 0.896 184 L HN 0.532 nan 8.230 nan 0.000 0.433 185 H N -3.342 115.787 119.070 0.099 0.000 2.422 185 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 185 H C 2.013 177.291 175.328 -0.083 0.000 1.098 185 H CA 1.971 58.017 56.048 -0.004 0.000 1.315 185 H CB -0.864 28.888 29.762 -0.018 0.000 1.382 185 H HN 0.504 nan 8.280 nan 0.000 0.523 186 H N -0.307 118.323 119.070 -0.733 0.000 2.352 186 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 186 H C 1.354 176.397 175.328 -0.475 0.000 1.097 186 H CA 2.099 57.765 56.048 -0.637 0.000 1.311 186 H CB -0.265 28.965 29.762 -0.887 0.000 1.377 186 H HN 0.372 nan 8.280 nan 0.000 0.504 187 F N -0.109 119.835 119.950 -0.010 0.000 2.206 187 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 187 F C 2.194 177.950 175.800 -0.073 0.000 1.090 187 F CA 0.674 58.658 58.000 -0.027 0.000 1.323 187 F CB -0.608 38.374 39.000 -0.029 0.000 1.028 187 F HN 0.050 nan 8.300 nan 0.000 0.492 188 L N -0.196 121.028 121.223 0.000 0.000 2.046 188 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 188 L C 1.995 178.766 176.870 -0.166 0.000 1.077 188 L CA 1.319 55.995 54.840 -0.272 0.000 0.747 188 L CB -0.716 40.874 42.059 -0.782 0.000 0.896 188 L HN 0.089 nan 8.230 nan 0.000 0.432 189 D N 0.348 120.740 120.400 -0.014 0.000 2.219 189 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 189 D C 2.103 178.447 176.300 0.073 0.000 0.970 189 D CA 1.333 55.411 54.000 0.130 0.000 0.851 189 D CB 0.086 40.955 40.800 0.114 0.000 0.943 189 D HN 0.313 nan 8.370 nan 0.000 0.488 190 A N -0.075 122.768 122.820 0.039 0.000 2.167 190 A HA 0.329 4.649 4.320 -0.000 0.000 0.214 190 A C 1.815 179.436 177.584 0.061 0.000 1.151 190 A CA 1.238 53.304 52.037 0.047 0.000 0.735 190 A CB -0.181 18.846 19.000 0.046 0.000 0.802 190 A HN 0.265 nan 8.150 nan 0.000 0.467 191 G N -1.623 107.214 108.800 0.063 0.000 2.141 191 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 191 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 191 G C 0.136 175.068 174.900 0.054 0.000 0.984 191 G CA 0.003 45.139 45.100 0.059 0.000 0.660 191 G HN 0.774 nan 8.290 nan 0.000 0.525 192 V N 1.724 121.680 119.914 0.069 0.000 2.529 192 V HA 0.185 4.305 4.120 -0.000 0.000 0.292 192 V C 1.981 178.093 176.094 0.031 0.000 1.028 192 V CA 0.662 63.001 62.300 0.065 0.000 1.074 192 V CB 1.115 33.011 31.823 0.121 0.000 0.958 192 V HN 0.337 nan 8.190 nan 0.000 0.481 193 L N 3.514 124.747 121.223 0.017 0.000 2.341 193 L HA 0.232 4.572 4.340 -0.000 0.000 0.214 193 L C 0.770 177.638 176.870 -0.003 0.000 1.115 193 L CA 0.907 55.752 54.840 0.008 0.000 0.820 193 L CB -0.072 41.992 42.059 0.008 0.000 0.944 193 L HN 0.669 nan 8.230 nan 0.000 0.452 194 E N -0.020 120.171 120.200 -0.014 0.000 2.308 194 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 194 E C -1.350 175.220 176.600 -0.050 0.000 0.890 194 E CA -0.497 55.888 56.400 -0.025 0.000 0.754 194 E CB 3.139 32.828 29.700 -0.018 0.000 1.207 194 E HN -0.095 nan 8.360 nan 0.000 0.426 195 V N -0.768 119.110 119.914 -0.059 0.000 2.823 195 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 195 V C -0.735 175.332 176.094 -0.044 0.000 1.072 195 V CA -0.745 61.492 62.300 -0.104 0.000 0.937 195 V CB 2.039 33.776 31.823 -0.144 0.000 1.013 195 V HN 0.781 nan 8.190 nan 0.000 0.430 196 H N 2.425 121.398 119.070 -0.162 0.000 2.547 196 H HA 0.768 5.324 4.556 -0.000 0.000 0.342 196 H C -1.272 173.989 175.328 -0.111 0.000 1.048 196 H CA 0.174 56.152 56.048 -0.117 0.000 1.204 196 H CB 2.021 31.726 29.762 -0.096 0.000 1.493 196 H HN 1.001 nan 8.280 nan 0.000 0.511 197 S N 2.281 117.748 115.700 -0.389 0.000 2.564 197 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 197 S C 0.675 175.093 174.600 -0.304 0.000 1.124 197 S CA -0.058 58.006 58.200 -0.226 0.000 0.869 197 S CB 1.312 64.438 63.200 -0.123 0.000 1.105 197 S HN 0.732 nan 8.310 nan 0.000 0.472 198 S N 2.572 118.199 115.700 -0.122 0.000 2.503 198 S HA 0.351 4.821 4.470 -0.000 0.000 0.217 198 S C 1.256 175.790 174.600 -0.110 0.000 0.999 198 S CA 0.648 58.806 58.200 -0.071 0.000 0.914 198 S CB -0.352 62.941 63.200 0.156 0.000 0.782 198 S HN 2.168 nan 8.310 nan 0.000 0.520 199 A N 0.815 123.577 122.820 -0.097 0.000 2.715 199 A HA -0.007 4.313 4.320 -0.000 0.000 0.301 199 A C 0.887 178.360 177.584 -0.185 0.000 1.515 199 A CA 0.715 52.685 52.037 -0.111 0.000 0.816 199 A CB -2.346 16.584 19.000 -0.117 0.000 1.004 199 A HN 1.302 nan 8.150 nan 0.000 0.483 200 G N -1.519 107.161 108.800 -0.200 0.000 2.491 200 G HA2 0.666 4.626 3.960 -0.000 0.000 0.242 200 G HA3 0.666 4.626 3.960 -0.000 0.000 0.242 200 G C 0.070 174.721 174.900 -0.415 0.000 1.266 200 G CA 0.450 45.255 45.100 -0.492 0.000 0.844 200 G HN 2.196 nan 8.290 nan 0.000 0.571 201 A N 1.057 123.497 122.820 -0.633 0.000 2.604 201 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 201 A C -1.559 175.765 177.584 -0.432 0.000 1.067 201 A CA -0.835 50.978 52.037 -0.373 0.000 0.683 201 A CB 0.878 19.766 19.000 -0.186 0.000 1.281 201 A HN 0.711 nan 8.150 nan 0.000 0.407 202 W N 0.934 122.261 121.300 0.046 0.000 2.390 202 W HA 0.606 5.266 4.660 0.000 0.000 0.312 202 W C 0.553 177.104 176.519 0.052 0.000 1.123 202 W CA -0.058 57.338 57.345 0.084 0.000 1.202 202 W CB 1.340 30.867 29.460 0.112 0.000 1.251 202 W HN 0.771 nan 8.180 nan 0.000 0.511 203 Q N 2.715 122.711 119.800 0.325 0.000 2.333 203 Q HA 0.610 4.950 4.340 -0.000 0.000 0.265 203 Q C -0.286 175.836 176.000 0.204 0.000 0.989 203 Q CA -0.636 55.283 55.803 0.193 0.000 0.842 203 Q CB 1.438 30.249 28.738 0.120 0.000 1.262 203 Q HN 0.625 nan 8.270 nan 0.000 0.451 204 A N 3.014 125.921 122.820 0.145 0.000 2.498 204 A HA 0.198 4.518 4.320 -0.000 0.000 0.239 204 A C 0.119 177.752 177.584 0.083 0.000 1.068 204 A CA 0.038 52.137 52.037 0.104 0.000 0.766 204 A CB 0.720 19.758 19.000 0.064 0.000 1.003 204 A HN 0.723 nan 8.150 nan 0.000 0.497 205 S N 2.685 118.422 115.700 0.061 0.000 2.549 205 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 205 S C -1.198 173.419 174.600 0.028 0.000 1.321 205 S CA -1.059 57.170 58.200 0.048 0.000 1.054 205 S CB -0.077 63.138 63.200 0.026 0.000 0.899 205 S HN 0.716 nan 8.310 nan 0.000 0.497 209 Y N 5.162 125.452 120.300 -0.016 0.000 2.477 209 Y HA 0.352 4.902 4.550 -0.000 0.000 0.349 209 Y C 0.037 175.925 175.900 -0.021 0.000 0.977 209 Y CA -0.157 57.933 58.100 -0.016 0.000 1.214 209 Y CB 0.240 38.694 38.460 -0.011 0.000 1.124 209 Y HN 0.075 nan 8.280 nan 0.000 0.521 225 Y N 0.669 120.974 120.300 0.008 0.000 2.974 225 Y HA 0.479 5.029 4.550 0.000 0.000 0.310 225 Y C -0.439 175.478 175.900 0.028 0.000 1.551 225 Y CA -0.657 57.437 58.100 -0.010 0.000 1.084 225 Y CB 1.883 40.318 38.460 -0.042 0.000 1.446 225 Y HN 0.629 nan 8.280 nan 0.000 0.472 226 S N 1.264 117.247 115.700 0.471 0.000 2.585 226 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 226 S C -0.798 174.049 174.600 0.410 0.000 1.339 226 S CA -0.461 57.949 58.200 0.351 0.000 1.028 226 S CB 0.347 63.745 63.200 0.330 0.000 0.906 226 S HN 0.317 nan 8.310 nan 0.000 0.528 227 R N 1.009 121.735 120.500 0.378 0.000 2.368 227 R HA 0.337 4.677 4.340 -0.000 0.000 0.302 227 R C -0.988 175.520 176.300 0.346 0.000 1.002 227 R CA -0.524 55.767 56.100 0.317 0.000 0.929 227 R CB 0.264 30.671 30.300 0.179 0.000 1.073 227 R HN 0.593 nan 8.270 nan 0.000 0.464 228 Y N 4.757 125.096 120.300 0.065 0.000 2.404 228 Y HA 0.391 4.941 4.550 -0.000 0.000 0.344 228 Y C -0.067 175.748 175.900 -0.140 0.000 0.995 228 Y CA -0.797 57.131 58.100 -0.286 0.000 1.201 228 Y CB 0.197 38.386 38.460 -0.452 0.000 1.151 228 Y HN 0.596 nan 8.280 nan 0.000 0.517 229 I N 2.755 123.021 120.570 -0.508 0.000 3.239 229 I HA 0.707 4.877 4.170 -0.000 0.000 0.314 229 I C -1.395 174.456 176.117 -0.444 0.000 1.126 229 I CA -1.435 59.666 61.300 -0.332 0.000 0.973 229 I CB 1.850 39.765 38.000 -0.142 0.000 1.252 229 I HN 0.143 nan 8.210 nan 0.000 0.463 230 V N 1.993 121.755 119.914 -0.253 0.000 2.498 230 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 230 V C -0.278 175.717 176.094 -0.166 0.000 1.048 230 V CA -0.050 62.117 62.300 -0.221 0.000 0.967 230 V CB 1.006 32.741 31.823 -0.146 0.000 0.988 230 V HN 0.700 nan 8.190 nan 0.000 0.473 231 D N 3.939 124.244 120.400 -0.158 0.000 2.380 231 D HA 0.225 4.865 4.640 -0.000 0.000 0.230 231 D C 1.176 177.431 176.300 -0.074 0.000 1.154 231 D CA 0.274 54.212 54.000 -0.103 0.000 0.859 231 D CB 1.842 42.586 40.800 -0.094 0.000 1.045 231 D HN 0.612 nan 8.370 nan 0.000 0.495 232 G N 3.337 112.103 108.800 -0.057 0.000 2.469 232 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 232 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 232 G C 1.416 176.295 174.900 -0.034 0.000 1.150 232 G CA 1.058 46.132 45.100 -0.044 0.000 0.763 232 G HN 0.601 nan 8.290 nan 0.000 0.561 233 A N 1.077 123.881 122.820 -0.027 0.000 1.933 233 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 233 A C 2.810 180.384 177.584 -0.016 0.000 1.175 233 A CA 2.272 54.299 52.037 -0.016 0.000 0.628 233 A CB -0.721 18.273 19.000 -0.009 0.000 0.814 233 A HN 0.820 nan 8.150 nan 0.000 0.444 234 A N -0.641 122.164 122.820 -0.025 0.000 1.930 234 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 234 A C 2.221 179.789 177.584 -0.027 0.000 1.175 234 A CA 1.684 53.707 52.037 -0.023 0.000 0.627 234 A CB -0.824 18.154 19.000 -0.036 0.000 0.815 234 A HN 0.363 nan 8.150 nan 0.000 0.443 235 V N -0.131 119.759 119.914 -0.040 0.000 2.295 235 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 235 V C 3.070 179.148 176.094 -0.027 0.000 1.049 235 V CA 1.940 64.214 62.300 -0.044 0.000 1.024 235 V CB -1.234 30.556 31.823 -0.055 0.000 0.648 235 V HN 0.606 nan 8.190 nan 0.000 0.447 236 A N -0.496 122.311 122.820 -0.021 0.000 1.902 236 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 236 A C 1.590 179.173 177.584 -0.002 0.000 1.181 236 A CA 1.399 53.429 52.037 -0.011 0.000 0.623 236 A CB -0.387 18.607 19.000 -0.009 0.000 0.818 236 A HN 0.665 nan 8.150 nan 0.000 0.443 240 G N 1.630 110.442 108.800 0.020 0.000 2.422 240 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 240 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 240 G C 1.463 176.388 174.900 0.042 0.000 1.146 240 G CA 1.220 46.336 45.100 0.026 0.000 0.769 240 G HN 0.254 nan 8.290 nan 0.000 0.547 241 I N 0.455 121.056 120.570 0.051 0.000 2.226 241 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 241 I C 2.616 178.791 176.117 0.097 0.000 1.100 241 I CA 0.819 62.165 61.300 0.077 0.000 1.374 241 I CB -0.159 37.892 38.000 0.085 0.000 1.057 241 I HN 0.157 nan 8.210 nan 0.000 0.413 242 I N 0.492 121.102 120.570 0.068 0.000 2.252 242 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 242 I C 2.418 178.586 176.117 0.086 0.000 1.102 242 I CA 1.394 62.733 61.300 0.065 0.000 1.385 242 I CB -0.357 37.660 38.000 0.029 0.000 1.064 242 I HN 0.233 nan 8.210 nan 0.000 0.414 243 E N 0.675 120.911 120.200 0.061 0.000 2.077 243 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 243 E C 2.341 178.977 176.600 0.061 0.000 0.989 243 E CA 0.969 57.400 56.400 0.052 0.000 0.800 243 E CB -0.088 29.631 29.700 0.032 0.000 0.746 243 E HN 0.434 nan 8.360 nan 0.000 0.452 244 R N -0.047 120.492 120.500 0.067 0.000 2.092 244 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 244 R C 2.500 178.840 176.300 0.067 0.000 1.119 244 R CA 1.018 57.150 56.100 0.053 0.000 0.970 244 R CB -0.326 30.002 30.300 0.046 0.000 0.864 244 R HN 0.294 nan 8.270 nan 0.000 0.440 245 H N 0.937 120.020 119.070 0.021 0.000 2.389 245 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 245 H C 1.855 177.195 175.328 0.021 0.000 1.081 245 H CA 1.499 57.562 56.048 0.025 0.000 1.345 245 H CB 0.301 30.089 29.762 0.042 0.000 1.393 245 H HN 0.257 nan 8.280 nan 0.000 0.520 246 Q N -0.117 119.790 119.800 0.179 0.000 2.297 246 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 246 Q C 2.048 178.076 176.000 0.046 0.000 0.962 246 Q CA 0.877 56.749 55.803 0.115 0.000 0.879 246 Q CB 0.107 28.897 28.738 0.087 0.000 0.947 246 Q HN 0.484 nan 8.270 nan 0.000 0.462 247 A N 0.645 123.480 122.820 0.026 0.000 1.935 247 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 247 A C 1.823 179.392 177.584 -0.024 0.000 1.178 247 A CA 0.798 52.837 52.037 0.002 0.000 0.640 247 A CB -0.031 18.971 19.000 0.004 0.000 0.825 247 A HN 0.228 nan 8.150 nan 0.000 0.447 248 K N -0.589 119.776 120.400 -0.059 0.000 2.031 248 K HA 0.130 4.450 4.320 -0.000 0.000 0.205 248 K C 0.401 176.947 176.600 -0.090 0.000 1.049 248 K CA 0.556 56.789 56.287 -0.090 0.000 0.939 248 K CB -0.220 32.190 32.500 -0.150 0.000 0.717 248 K HN 0.377 nan 8.250 nan 0.000 0.438 249 L N 0.000 121.158 121.223 -0.108 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 249 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502