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 1bcr_1_A DATA FIRST_RESID -4 DATA SEQUENCE HAADRIARLP GQPAVDXXFD MYSGYITDEG AGRSLFYLLQ EAPEDAQPAP DATA SEQUENCE LVLWLNGGPG CSVAYGASEE LGAFRVKPRG GLVLNEYRWN KVANVLFLDS DATA SEQUENCE PAGVGFSYTN TSSDIYDNRT AHDSYAFLAK WFERFPHYKX XYRDFYIAGE DATA SEQUENCE SYAGHYVPEL SQLVHRSKNP VINLKGFMVG NGLIDDYHDY VGTFEFWWNH DATA SEQUENCE GIVSDDTYRR LKEAcLHDSF IHPSPAcDAA TDVATAEQGN IDMYSLYTPV DATA SEQUENCE CN 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.289 175.328 -0.065 0.000 0.993 -4 H CA 0.000 55.740 56.048 -0.513 0.000 1.023 -4 H CB 0.000 28.850 29.762 -1.520 0.000 1.292 -3 A N 2.154 124.608 122.820 -0.611 0.000 2.024 -3 A HA 0.124 4.444 4.320 0.000 0.000 0.220 -3 A C 2.483 180.079 177.584 0.020 0.000 1.164 -3 A CA 2.284 54.203 52.037 -0.196 0.000 0.643 -3 A CB -0.823 17.996 19.000 -0.302 0.000 0.806 -3 A HN 0.668 nan 8.150 nan 0.000 0.451 -2 A N -0.503 122.314 122.820 -0.005 0.000 2.066 -2 A HA -0.041 4.279 4.320 0.000 0.000 0.218 -2 A C 1.354 179.024 177.584 0.144 0.000 1.157 -2 A CA 1.428 53.497 52.037 0.053 0.000 0.670 -2 A CB -0.234 18.783 19.000 0.028 0.000 0.804 -2 A HN 0.417 nan 8.150 nan 0.000 0.453 -1 D N -0.715 119.854 120.400 0.281 0.000 2.339 -1 D HA 0.040 4.680 4.640 0.000 0.000 0.217 -1 D C 0.823 177.335 176.300 0.354 0.000 1.050 -1 D CA 0.066 54.283 54.000 0.363 0.000 0.856 -1 D CB -0.151 40.970 40.800 0.534 0.000 0.922 -1 D HN 0.365 nan 8.370 nan 0.000 0.518 0 R N 1.132 121.785 120.500 0.254 0.000 2.537 0 R HA 0.204 4.544 4.340 0.000 0.000 0.280 0 R C -0.163 176.100 176.300 -0.061 0.000 1.058 0 R CA -0.012 56.020 56.100 -0.113 0.000 1.057 0 R CB 0.405 30.616 30.300 -0.147 0.000 0.973 0 R HN -0.059 nan 8.270 nan 0.000 0.438 1 I N 4.196 124.704 120.570 -0.104 0.000 2.331 1 I HA 0.141 4.311 4.170 0.000 0.000 0.292 1 I C 0.999 177.084 176.117 -0.053 0.000 0.998 1 I CA -0.183 61.096 61.300 -0.035 0.000 1.267 1 I CB 1.909 39.918 38.000 0.014 0.000 1.386 1 I HN 0.816 nan 8.210 nan 0.000 0.476 2 A N 6.631 129.429 122.820 -0.037 0.000 1.835 2 A HA 0.204 4.524 4.320 0.000 0.000 0.213 2 A C 1.007 178.565 177.584 -0.045 0.000 1.210 2 A CA 1.076 53.088 52.037 -0.041 0.000 0.605 2 A CB 0.152 19.133 19.000 -0.031 0.000 0.860 2 A HN 0.721 nan 8.150 nan 0.000 0.447 3 R N -1.679 118.795 120.500 -0.043 0.000 2.633 3 R HA 0.483 4.823 4.340 0.000 0.000 0.255 3 R C -1.838 174.422 176.300 -0.067 0.000 1.106 3 R CA -0.477 55.587 56.100 -0.062 0.000 0.959 3 R CB 1.118 31.376 30.300 -0.069 0.000 1.259 3 R HN 0.335 nan 8.270 nan 0.000 0.453 4 L N 3.644 124.806 121.223 -0.101 0.000 2.375 4 L HA 0.506 4.846 4.340 0.000 0.000 0.271 4 L C -1.901 174.894 176.870 -0.125 0.000 1.107 4 L CA -2.124 52.652 54.840 -0.107 0.000 0.806 4 L CB 0.813 42.788 42.059 -0.140 0.000 1.146 4 L HN 0.360 nan 8.230 nan 0.000 0.447 5 P HA 0.019 nan 4.420 nan 0.000 0.264 5 P C 0.792 178.025 177.300 -0.113 0.000 1.193 5 P CA 0.612 63.661 63.100 -0.085 0.000 0.763 5 P CB 0.674 32.337 31.700 -0.061 0.000 0.810 6 G N 1.361 110.098 108.800 -0.105 0.000 2.189 6 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 6 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 6 G C 0.265 175.063 174.900 -0.170 0.000 0.975 6 G CA 0.283 45.316 45.100 -0.112 0.000 0.644 6 G HN 0.775 nan 8.290 nan 0.000 0.537 7 Q N 1.310 120.971 119.800 -0.232 0.000 2.352 7 Q HA 0.465 4.805 4.340 0.000 0.000 0.260 7 Q C -1.907 173.963 176.000 -0.217 0.000 0.976 7 Q CA -1.235 54.350 55.803 -0.364 0.000 0.881 7 Q CB 1.129 29.545 28.738 -0.536 0.000 1.235 7 Q HN 0.300 nan 8.270 nan 0.000 0.419 8 P HA 0.217 nan 4.420 nan 0.000 0.279 8 P C -1.443 175.847 177.300 -0.017 0.000 1.276 8 P CA -0.466 62.610 63.100 -0.040 0.000 0.801 8 P CB 0.490 32.223 31.700 0.054 0.000 1.127 9 A N 0.305 123.124 122.820 -0.002 0.000 2.363 9 A HA 0.537 4.857 4.320 0.000 0.000 0.270 9 A C 0.244 177.820 177.584 -0.013 0.000 1.121 9 A CA -0.188 51.838 52.037 -0.020 0.000 0.800 9 A CB -0.337 18.651 19.000 -0.020 0.000 1.052 9 A HN 0.424 nan 8.150 nan 0.000 0.493 10 V N 0.024 119.880 119.914 -0.097 0.000 3.158 10 V HA 0.870 4.990 4.120 0.000 0.000 0.311 10 V C -0.858 175.078 176.094 -0.262 0.000 1.181 10 V CA -0.779 61.391 62.300 -0.217 0.000 1.054 10 V CB 2.083 33.613 31.823 -0.489 0.000 1.085 10 V HN 0.916 nan 8.190 nan 0.000 0.446 15 D N 2.219 122.859 120.400 0.400 0.000 2.340 15 D HA 0.643 5.283 4.640 0.000 0.000 0.251 15 D C -0.402 176.153 176.300 0.425 0.000 1.080 15 D CA -0.022 54.143 54.000 0.276 0.000 0.971 15 D CB 1.693 42.650 40.800 0.263 0.000 1.137 15 D HN 0.569 nan 8.370 nan 0.000 0.475 16 M N 0.805 120.523 119.600 0.196 0.000 2.501 16 M HA 0.400 4.880 4.480 0.000 0.000 0.293 16 M C -1.545 174.805 176.300 0.083 0.000 1.192 16 M CA -0.737 54.741 55.300 0.297 0.000 0.886 16 M CB 2.240 35.017 32.600 0.295 0.000 1.710 16 M HN 0.310 nan 8.290 nan 0.000 0.457 17 Y N -0.266 120.226 120.300 0.320 0.000 2.544 17 Y HA 0.649 5.199 4.550 0.000 0.000 0.342 17 Y C -0.337 175.647 175.900 0.141 0.000 1.062 17 Y CA -0.831 57.464 58.100 0.326 0.000 1.023 17 Y CB 2.422 41.239 38.460 0.595 0.000 1.308 17 Y HN 0.709 nan 8.280 nan 0.000 0.457 18 S N 0.088 115.836 115.700 0.081 0.000 2.547 18 S HA 0.982 5.452 4.470 0.000 0.000 0.270 18 S C -0.608 173.657 174.600 -0.558 0.000 1.150 18 S CA -0.310 57.497 58.200 -0.656 0.000 0.850 18 S CB 2.246 65.177 63.200 -0.449 0.000 1.118 18 S HN 1.455 nan 8.310 nan 0.000 0.461 19 G N 0.231 108.386 108.800 -1.075 0.000 2.325 19 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 19 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 19 G C -2.386 172.366 174.900 -0.248 0.000 1.274 19 G CA -0.719 44.203 45.100 -0.297 0.000 0.857 19 G HN 0.620 nan 8.290 nan 0.000 0.499 20 Y N -0.847 119.607 120.300 0.256 0.000 2.567 20 Y HA 0.836 5.386 4.550 0.000 0.000 0.333 20 Y C 0.598 176.714 175.900 0.360 0.000 1.106 20 Y CA -0.919 57.388 58.100 0.345 0.000 1.157 20 Y CB 2.108 40.762 38.460 0.323 0.000 1.277 20 Y HN 0.348 nan 8.280 nan 0.000 0.490 21 I N 1.527 122.422 120.570 0.541 0.000 2.599 21 I HA 0.141 4.311 4.170 0.000 0.000 0.285 21 I C -0.832 175.468 176.117 0.304 0.000 1.168 21 I CA -0.427 61.098 61.300 0.374 0.000 1.060 21 I CB 1.950 40.143 38.000 0.322 0.000 1.249 21 I HN 0.614 nan 8.210 nan 0.000 0.442 22 T N 2.706 117.378 114.554 0.196 0.000 2.766 22 T HA 0.004 4.354 4.350 0.000 0.000 0.295 22 T C 0.142 174.919 174.700 0.128 0.000 1.024 22 T CA -0.097 62.080 62.100 0.130 0.000 1.018 22 T CB 0.348 69.276 68.868 0.100 0.000 1.002 22 T HN 0.554 nan 8.240 nan 0.000 0.532 23 D N 1.160 121.608 120.400 0.081 0.000 3.630 23 D HA -0.060 4.580 4.640 0.000 0.000 0.263 23 D C 1.161 177.498 176.300 0.061 0.000 1.483 23 D CA 0.525 54.567 54.000 0.069 0.000 1.036 23 D CB 0.317 41.155 40.800 0.064 0.000 1.204 23 D HN 0.384 nan 8.370 nan 0.000 0.644 24 E N 1.848 122.084 120.200 0.060 0.000 2.118 24 E HA -0.148 4.202 4.350 0.000 0.000 0.195 24 E C 2.150 178.783 176.600 0.054 0.000 0.992 24 E CA 1.164 57.599 56.400 0.057 0.000 0.804 24 E CB -0.360 29.371 29.700 0.052 0.000 0.741 24 E HN 0.735 nan 8.360 nan 0.000 0.458 25 G N 0.377 109.207 108.800 0.050 0.000 2.484 25 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 25 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 25 G C 1.759 176.691 174.900 0.053 0.000 1.219 25 G CA 1.094 46.222 45.100 0.047 0.000 0.791 25 G HN 0.614 nan 8.290 nan 0.000 0.550 26 A N -0.304 122.549 122.820 0.056 0.000 2.067 26 A HA 0.394 4.714 4.320 0.000 0.000 0.219 26 A C 2.005 179.633 177.584 0.074 0.000 1.158 26 A CA 1.637 53.711 52.037 0.063 0.000 0.661 26 A CB -0.682 18.355 19.000 0.061 0.000 0.801 26 A HN 1.906 nan 8.150 nan 0.000 0.452 27 G N -0.769 108.073 108.800 0.071 0.000 2.291 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.271 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.271 27 G C -0.071 174.857 174.900 0.046 0.000 1.099 27 G CA 0.087 45.238 45.100 0.086 0.000 0.919 27 G HN 0.575 nan 8.290 nan 0.000 0.496 28 R N 0.216 120.720 120.500 0.007 0.000 2.229 28 R HA 0.565 4.905 4.340 0.000 0.000 0.328 28 R C -0.461 175.776 176.300 -0.105 0.000 1.009 28 R CA -0.243 55.823 56.100 -0.056 0.000 0.864 28 R CB 1.587 31.894 30.300 0.012 0.000 1.085 28 R HN 0.159 nan 8.270 nan 0.000 0.453 29 S N 3.805 119.317 115.700 -0.313 0.000 2.561 29 S HA 0.473 4.943 4.470 0.000 0.000 0.303 29 S C -0.662 173.956 174.600 0.029 0.000 1.110 29 S CA -0.663 57.435 58.200 -0.170 0.000 1.034 29 S CB 0.850 63.824 63.200 -0.377 0.000 1.010 29 S HN 0.378 nan 8.310 nan 0.000 0.482 30 L N 4.169 125.523 121.223 0.218 0.000 2.295 30 L HA 0.576 4.916 4.340 0.000 0.000 0.285 30 L C -0.411 176.633 176.870 0.290 0.000 1.035 30 L CA -0.761 54.200 54.840 0.201 0.000 0.806 30 L CB 0.990 43.064 42.059 0.025 0.000 1.214 30 L HN 0.581 nan 8.230 nan 0.000 0.426 31 F N 4.119 124.072 119.950 0.005 0.000 2.384 31 F HA 0.459 4.986 4.527 0.000 0.000 0.338 31 F C -0.268 175.529 175.800 -0.005 0.000 1.103 31 F CA -0.384 57.489 58.000 -0.213 0.000 1.157 31 F CB 0.665 39.491 39.000 -0.290 0.000 1.167 31 F HN 0.342 nan 8.300 nan 0.000 0.529 32 Y N 4.773 124.587 120.300 -0.811 0.000 2.634 32 Y HA 0.790 5.340 4.550 0.000 0.000 0.340 32 Y C -2.302 173.232 175.900 -0.611 0.000 1.058 32 Y CA -1.942 55.887 58.100 -0.453 0.000 1.081 32 Y CB 1.321 39.717 38.460 -0.108 0.000 1.295 32 Y HN 0.689 nan 8.280 nan 0.000 0.487 33 L N 3.361 124.560 121.223 -0.040 0.000 2.505 33 L HA 0.684 5.024 4.340 0.000 0.000 0.266 33 L C -2.359 174.747 176.870 0.393 0.000 0.954 33 L CA -0.776 54.104 54.840 0.067 0.000 0.852 33 L CB 1.960 44.122 42.059 0.170 0.000 1.282 33 L HN 0.882 nan 8.230 nan 0.000 0.403 34 L N 4.163 125.638 121.223 0.420 0.000 2.356 34 L HA 0.645 4.985 4.340 0.000 0.000 0.277 34 L C -1.189 175.902 176.870 0.369 0.000 0.996 34 L CA 0.119 55.157 54.840 0.330 0.000 0.822 34 L CB 1.868 44.079 42.059 0.254 0.000 1.256 34 L HN 0.739 nan 8.230 nan 0.000 0.413 35 Q N 4.377 124.345 119.800 0.281 0.000 2.341 35 Q HA 0.412 4.752 4.340 0.000 0.000 0.268 35 Q C -1.034 175.044 176.000 0.130 0.000 1.013 35 Q CA -0.533 55.415 55.803 0.243 0.000 0.798 35 Q CB 2.049 30.881 28.738 0.156 0.000 1.253 35 Q HN 0.665 nan 8.270 nan 0.000 0.457 36 E N 0.956 121.298 120.200 0.237 0.000 2.292 36 E HA 0.633 4.983 4.350 0.000 0.000 0.258 36 E C -0.547 176.075 176.600 0.036 0.000 1.115 36 E CA -0.794 55.729 56.400 0.205 0.000 0.929 36 E CB 0.755 30.679 29.700 0.374 0.000 1.161 36 E HN 0.568 nan 8.360 nan 0.000 0.453 37 A N 1.574 124.453 122.820 0.098 0.000 2.302 37 A HA 0.407 4.727 4.320 0.000 0.000 0.285 37 A C -2.222 175.464 177.584 0.169 0.000 1.105 37 A CA -1.503 50.568 52.037 0.058 0.000 0.816 37 A CB -0.185 18.860 19.000 0.075 0.000 1.067 37 A HN 0.343 nan 8.150 nan 0.000 0.489 38 P HA 0.037 nan 4.420 nan 0.000 0.267 38 P C 0.335 177.729 177.300 0.156 0.000 1.200 38 P CA 0.082 63.313 63.100 0.218 0.000 0.772 38 P CB 0.376 32.187 31.700 0.185 0.000 0.855 39 E N 1.952 122.241 120.200 0.147 0.000 2.114 39 E HA -0.269 4.081 4.350 0.000 0.000 0.199 39 E C 0.948 177.600 176.600 0.087 0.000 1.008 39 E CA 2.059 58.528 56.400 0.114 0.000 0.810 39 E CB -0.640 29.118 29.700 0.098 0.000 0.739 39 E HN 0.657 nan 8.360 nan 0.000 0.456 40 D N 0.578 121.025 120.400 0.078 0.000 2.378 40 D HA -0.020 4.620 4.640 0.000 0.000 0.227 40 D C 1.451 177.784 176.300 0.056 0.000 1.012 40 D CA 0.877 54.913 54.000 0.059 0.000 0.905 40 D CB 0.150 40.980 40.800 0.051 0.000 0.895 40 D HN 0.224 nan 8.370 nan 0.000 0.532 41 A N -0.466 122.394 122.820 0.067 0.000 2.220 41 A HA 0.041 4.361 4.320 0.000 0.000 0.211 41 A C 1.184 178.808 177.584 0.067 0.000 1.176 41 A CA -0.205 51.867 52.037 0.059 0.000 0.834 41 A CB 0.008 19.042 19.000 0.056 0.000 0.868 41 A HN 0.067 nan 8.150 nan 0.000 0.488 42 Q N 1.149 120.996 119.800 0.077 0.000 2.394 42 Q HA 0.271 4.611 4.340 0.000 0.000 0.248 42 Q C -2.371 173.665 176.000 0.060 0.000 0.992 42 Q CA -1.206 54.644 55.803 0.078 0.000 0.888 42 Q CB 0.144 28.934 28.738 0.088 0.000 1.257 42 Q HN 0.279 nan 8.270 nan 0.000 0.462 43 P HA 0.336 nan 4.420 nan 0.000 0.291 43 P C -1.296 176.056 177.300 0.088 0.000 1.340 43 P CA -0.221 62.915 63.100 0.060 0.000 0.799 43 P CB 0.904 32.631 31.700 0.045 0.000 0.917 44 A N 6.377 129.266 122.820 0.116 0.000 2.248 44 A HA 0.803 5.123 4.320 0.000 0.000 0.316 44 A C -2.381 175.321 177.584 0.196 0.000 1.101 44 A CA -1.799 50.319 52.037 0.135 0.000 0.875 44 A CB -0.317 18.754 19.000 0.118 0.000 1.207 44 A HN 0.334 nan 8.150 nan 0.000 0.504 45 P HA 0.442 nan 4.420 nan 0.000 0.275 45 P C -1.006 176.477 177.300 0.306 0.000 1.266 45 P CA -0.341 62.935 63.100 0.293 0.000 0.793 45 P CB 0.413 32.346 31.700 0.388 0.000 1.074 46 L N 0.445 121.890 121.223 0.371 0.000 2.346 46 L HA 0.562 4.902 4.340 0.000 0.000 0.276 46 L C -1.325 175.741 176.870 0.327 0.000 1.006 46 L CA -0.522 54.505 54.840 0.312 0.000 0.817 46 L CB 1.711 43.956 42.059 0.309 0.000 1.272 46 L HN 0.011 nan 8.230 nan 0.000 0.421 47 V N 5.670 125.673 119.914 0.148 0.000 2.525 47 V HA 0.408 4.528 4.120 0.000 0.000 0.299 47 V C -0.719 175.364 176.094 -0.017 0.000 1.034 47 V CA -0.604 61.740 62.300 0.073 0.000 0.863 47 V CB 1.640 33.521 31.823 0.097 0.000 0.999 47 V HN 0.694 nan 8.190 nan 0.000 0.423 48 L N 5.663 126.869 121.223 -0.030 0.000 2.264 48 L HA 0.552 4.892 4.340 0.000 0.000 0.289 48 L C -0.787 176.060 176.870 -0.038 0.000 1.044 48 L CA 0.097 54.901 54.840 -0.061 0.000 0.807 48 L CB 0.856 42.930 42.059 0.025 0.000 1.192 48 L HN 0.806 nan 8.230 nan 0.000 0.425 49 W N 8.048 129.187 121.300 -0.269 0.000 2.520 49 W HA 0.567 5.227 4.660 0.000 0.000 0.323 49 W C -2.125 174.352 176.519 -0.071 0.000 1.062 49 W CA -0.955 56.275 57.345 -0.192 0.000 1.215 49 W CB 1.523 30.773 29.460 -0.350 0.000 1.340 49 W HN 0.435 nan 8.180 nan 0.000 0.516 50 L N 5.990 126.667 121.223 -0.909 0.000 2.385 50 L HA 0.314 4.654 4.340 0.000 0.000 0.273 50 L C -0.052 176.510 176.870 -0.513 0.000 0.990 50 L CA -0.789 53.761 54.840 -0.484 0.000 0.821 50 L CB 1.870 43.805 42.059 -0.208 0.000 1.279 50 L HN 0.437 nan 8.230 nan 0.000 0.412 51 N N 0.235 118.912 118.700 -0.037 0.000 2.418 51 N HA 0.621 5.361 4.740 0.000 0.000 0.283 51 N C 0.393 175.977 175.510 0.124 0.000 1.267 51 N CA 0.217 53.322 53.050 0.091 0.000 0.975 51 N CB 1.161 39.816 38.487 0.279 0.000 1.167 51 N HN 0.723 nan 8.380 nan 0.000 0.581 52 G N -2.453 106.381 108.800 0.058 0.000 3.267 52 G HA2 0.570 4.530 3.960 0.000 0.000 0.200 52 G HA3 0.570 4.530 3.960 0.000 0.000 0.200 52 G C 0.324 175.265 174.900 0.069 0.000 1.603 52 G CA 0.212 45.344 45.100 0.053 0.000 0.753 52 G HN 0.828 nan 8.290 nan 0.000 0.755 53 G N -0.040 108.747 108.800 -0.022 0.000 2.472 53 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 53 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 53 G C -2.166 172.614 174.900 -0.200 0.000 2.125 53 G CA 0.176 45.238 45.100 -0.063 0.000 1.637 53 G HN 0.864 nan 8.290 nan 0.000 0.548 54 P HA 0.442 nan 4.420 nan 0.000 0.269 54 P C 0.837 178.098 177.300 -0.064 0.000 1.215 54 P CA 1.855 64.823 63.100 -0.221 0.000 0.780 54 P CB 0.682 32.147 31.700 -0.392 0.000 0.898 55 G N -0.239 108.592 108.800 0.051 0.000 2.192 55 G HA2 -0.156 3.804 3.960 0.000 0.000 0.193 55 G HA3 -0.156 3.804 3.960 0.000 0.000 0.193 55 G C -0.076 174.858 174.900 0.057 0.000 0.999 55 G CA -0.252 44.866 45.100 0.030 0.000 0.659 55 G HN 0.715 nan 8.290 nan 0.000 0.503 56 C N 1.304 120.661 119.300 0.095 0.000 2.358 56 C HA 0.866 5.326 4.460 0.000 0.000 0.342 56 C C 1.445 176.549 174.990 0.189 0.000 1.234 56 C CA 0.222 59.330 59.018 0.151 0.000 1.969 56 C CB 1.164 28.979 27.740 0.126 0.000 2.346 56 C HN 0.704 nan 8.230 nan 0.000 0.525 57 S N 1.497 117.321 115.700 0.207 0.000 2.484 57 S HA 0.259 4.729 4.470 0.000 0.000 0.256 57 S C 1.453 176.202 174.600 0.249 0.000 1.223 57 S CA 0.621 58.913 58.200 0.153 0.000 1.002 57 S CB 0.036 63.242 63.200 0.010 0.000 1.043 57 S HN 1.058 nan 8.310 nan 0.000 0.517 58 V N 0.716 120.707 119.914 0.128 0.000 1.162 58 V HA -0.435 3.685 4.120 0.000 0.000 0.122 58 V C 2.517 178.520 176.094 -0.152 0.000 2.062 58 V CA 2.914 65.198 62.300 -0.025 0.000 2.986 58 V CB -2.194 29.684 31.823 0.092 0.000 1.062 58 V HN 0.986 nan 8.190 nan 0.000 0.796 59 A N -1.899 120.818 122.820 -0.171 0.000 1.902 59 A HA -0.172 4.148 4.320 0.000 0.000 0.217 59 A C 1.715 178.992 177.584 -0.511 0.000 1.181 59 A CA 2.591 54.399 52.037 -0.382 0.000 0.623 59 A CB -0.441 18.230 19.000 -0.548 0.000 0.818 59 A HN 0.726 nan 8.150 nan 0.000 0.443 60 Y N -0.939 119.336 120.300 -0.041 0.000 2.254 60 Y HA 0.254 4.804 4.550 0.000 0.000 0.274 60 Y C 2.877 178.727 175.900 -0.084 0.000 1.093 60 Y CA 0.461 58.541 58.100 -0.033 0.000 1.105 60 Y CB -1.236 37.248 38.460 0.041 0.000 1.041 60 Y HN 0.241 nan 8.280 nan 0.000 0.489 61 G N 0.109 109.039 108.800 0.216 0.000 2.599 61 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 61 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 61 G C 1.792 176.489 174.900 -0.339 0.000 1.193 61 G CA 1.793 46.888 45.100 -0.009 0.000 0.778 61 G HN 0.494 nan 8.290 nan 0.000 0.589 62 A N -0.104 122.263 122.820 -0.755 0.000 2.021 62 A HA 0.244 4.564 4.320 0.000 0.000 0.216 62 A C 2.532 179.819 177.584 -0.496 0.000 1.163 62 A CA 2.004 53.331 52.037 -1.182 0.000 0.676 62 A CB -0.039 17.922 19.000 -1.731 0.000 0.818 62 A HN 0.429 nan 8.150 nan 0.000 0.453 63 S N -0.312 115.198 115.700 -0.316 0.000 2.502 63 S HA 0.074 4.544 4.470 0.000 0.000 0.215 63 S C 0.867 175.389 174.600 -0.129 0.000 1.009 63 S CA 0.494 58.585 58.200 -0.181 0.000 0.908 63 S CB 0.053 63.159 63.200 -0.156 0.000 0.801 63 S HN 0.855 nan 8.310 nan 0.000 0.505 64 E N 0.308 120.430 120.200 -0.130 0.000 3.067 64 E HA 0.343 4.693 4.350 0.000 0.000 0.188 64 E C 0.067 176.625 176.600 -0.070 0.000 0.964 64 E CA -0.218 56.137 56.400 -0.074 0.000 1.286 64 E CB 0.339 30.008 29.700 -0.052 0.000 1.051 64 E HN 0.317 nan 8.360 nan 0.000 0.465 65 E N 0.341 120.455 120.200 -0.144 0.000 3.931 65 E HA 0.172 4.522 4.350 0.000 0.000 0.213 65 E C 1.145 177.548 176.600 -0.329 0.000 1.154 65 E CA 0.085 56.355 56.400 -0.215 0.000 0.808 65 E CB 0.017 29.559 29.700 -0.264 0.000 2.975 65 E HN 0.151 nan 8.360 nan 0.000 0.546 66 L N -0.194 120.680 121.223 -0.582 0.000 2.567 66 L HA 0.458 4.798 4.340 0.000 0.000 0.225 66 L C 1.067 177.720 176.870 -0.362 0.000 1.119 66 L CA -0.021 54.385 54.840 -0.724 0.000 0.871 66 L CB -0.175 40.861 42.059 -1.705 0.000 1.036 66 L HN 0.186 nan 8.230 nan 0.000 0.459 67 G N -0.160 108.502 108.800 -0.230 0.000 2.744 67 G HA2 0.280 4.240 3.960 0.000 0.000 0.257 67 G HA3 0.280 4.240 3.960 0.000 0.000 0.257 67 G C 0.975 175.771 174.900 -0.174 0.000 1.244 67 G CA 0.108 45.128 45.100 -0.134 0.000 0.916 67 G HN 0.329 nan 8.290 nan 0.000 0.564 68 A N -0.808 121.863 122.820 -0.249 0.000 2.014 68 A HA 0.394 4.714 4.320 0.000 0.000 0.218 68 A C 0.434 177.642 177.584 -0.627 0.000 1.163 68 A CA 0.686 52.434 52.037 -0.482 0.000 0.652 68 A CB -0.125 18.465 19.000 -0.684 0.000 0.808 68 A HN 0.374 nan 8.150 nan 0.000 0.449 69 F N -1.469 118.495 119.950 0.023 0.000 2.611 69 F HA 0.718 5.245 4.527 0.000 0.000 0.324 69 F C 0.298 176.080 175.800 -0.030 0.000 1.061 69 F CA -1.120 56.888 58.000 0.014 0.000 0.954 69 F CB 1.207 40.220 39.000 0.022 0.000 1.301 69 F HN -0.215 nan 8.300 nan 0.000 0.482 70 R N 0.689 121.314 120.500 0.208 0.000 2.670 70 R HA 0.601 4.941 4.340 0.000 0.000 0.289 70 R C -1.414 174.928 176.300 0.070 0.000 0.965 70 R CA -1.005 55.148 56.100 0.089 0.000 0.899 70 R CB 2.152 32.488 30.300 0.061 0.000 1.173 70 R HN 0.434 nan 8.270 nan 0.000 0.456 71 V N 3.861 123.788 119.914 0.020 0.000 2.488 71 V HA 0.150 4.270 4.120 0.000 0.000 0.277 71 V C 0.801 176.891 176.094 -0.005 0.000 1.046 71 V CA -0.375 61.923 62.300 -0.004 0.000 0.986 71 V CB 0.762 32.567 31.823 -0.030 0.000 0.989 71 V HN 0.517 nan 8.190 nan 0.000 0.475 72 K N 5.772 126.167 120.400 -0.009 0.000 2.187 72 K HA 0.243 4.563 4.320 0.000 0.000 0.247 72 K C -2.348 174.244 176.600 -0.013 0.000 1.019 72 K CA -0.984 55.299 56.287 -0.007 0.000 0.893 72 K CB 0.021 32.514 32.500 -0.010 0.000 1.025 72 K HN 0.438 nan 8.250 nan 0.000 0.500 73 P HA 0.052 nan 4.420 nan 0.000 0.271 73 P C -0.400 176.891 177.300 -0.015 0.000 1.216 73 P CA 0.424 63.518 63.100 -0.011 0.000 0.776 73 P CB 0.795 32.491 31.700 -0.006 0.000 0.881 74 R N 1.392 121.881 120.500 -0.017 0.000 3.936 74 R HA -0.044 4.296 4.340 0.000 0.000 0.366 74 R C 0.885 177.171 176.300 -0.023 0.000 1.158 74 R CA 1.458 57.547 56.100 -0.018 0.000 0.969 74 R CB -2.706 27.585 30.300 -0.015 0.000 1.504 74 R HN 1.245 nan 8.270 nan 0.000 0.538 75 G N -1.407 107.377 108.800 -0.027 0.000 2.666 75 G HA2 0.284 4.244 3.960 0.000 0.000 0.185 75 G HA3 0.284 4.244 3.960 0.000 0.000 0.185 75 G C 1.227 176.109 174.900 -0.030 0.000 0.483 75 G CA 0.759 45.840 45.100 -0.031 0.000 0.902 75 G HN 2.182 nan 8.290 nan 0.000 0.380 76 G N 0.719 109.492 108.800 -0.046 0.000 2.744 76 G HA2 0.498 4.458 3.960 0.000 0.000 0.257 76 G HA3 0.498 4.458 3.960 0.000 0.000 0.257 76 G C 0.546 175.409 174.900 -0.063 0.000 1.244 76 G CA -0.146 44.917 45.100 -0.063 0.000 0.916 76 G HN 1.121 nan 8.290 nan 0.000 0.564 77 L N -1.339 119.829 121.223 -0.092 0.000 2.301 77 L HA 0.758 5.098 4.340 0.000 0.000 0.264 77 L C -0.384 176.481 176.870 -0.008 0.000 1.016 77 L CA -1.091 53.703 54.840 -0.076 0.000 0.821 77 L CB 2.079 43.976 42.059 -0.270 0.000 1.346 77 L HN 0.413 nan 8.230 nan 0.000 0.429 78 V N 1.639 121.612 119.914 0.097 0.000 2.971 78 V HA 0.444 4.564 4.120 0.000 0.000 0.309 78 V C -1.106 175.160 176.094 0.287 0.000 1.130 78 V CA -0.697 61.689 62.300 0.144 0.000 0.964 78 V CB 2.584 34.457 31.823 0.084 0.000 1.029 78 V HN 0.536 nan 8.190 nan 0.000 0.427 79 L N 4.940 126.329 121.223 0.277 0.000 2.367 79 L HA 0.462 4.802 4.340 0.000 0.000 0.275 79 L C 0.133 177.054 176.870 0.085 0.000 1.129 79 L CA 0.450 55.433 54.840 0.238 0.000 0.839 79 L CB 0.874 43.048 42.059 0.191 0.000 1.133 79 L HN 0.835 nan 8.230 nan 0.000 0.453 80 N N 3.130 121.834 118.700 0.007 0.000 2.420 80 N HA 0.074 4.814 4.740 0.000 0.000 0.249 80 N C 0.590 176.057 175.510 -0.070 0.000 1.033 80 N CA 0.152 53.199 53.050 -0.005 0.000 0.944 80 N CB 0.692 39.179 38.487 0.001 0.000 1.113 80 N HN 0.718 nan 8.380 nan 0.000 0.502 81 E N 2.309 122.426 120.200 -0.140 0.000 2.265 81 E HA -0.185 4.165 4.350 0.000 0.000 0.196 81 E C -0.002 176.281 176.600 -0.527 0.000 0.996 81 E CA 1.091 57.274 56.400 -0.362 0.000 0.832 81 E CB 0.043 29.356 29.700 -0.646 0.000 0.756 81 E HN 0.707 nan 8.360 nan 0.000 0.491 82 Y N 0.528 120.850 120.300 0.037 0.000 2.524 82 Y HA 0.116 4.666 4.550 -0.000 0.000 0.266 82 Y C 0.265 176.244 175.900 0.132 0.000 1.180 82 Y CA -0.441 57.704 58.100 0.076 0.000 1.244 82 Y CB -0.074 38.439 38.460 0.089 0.000 1.125 82 Y HN -0.088 nan 8.280 nan 0.000 0.524 83 R N -1.020 119.545 120.500 0.109 0.000 2.566 83 R HA -0.147 4.193 4.340 0.000 0.000 0.273 83 R C -0.170 176.275 176.300 0.241 0.000 0.981 83 R CA 0.034 56.182 56.100 0.080 0.000 1.091 83 R CB 0.155 30.399 30.300 -0.093 0.000 0.924 83 R HN 0.252 nan 8.270 nan 0.000 0.411 84 W N 1.819 123.059 121.300 -0.101 0.000 2.595 84 W HA -0.088 4.572 4.660 0.000 0.000 0.257 84 W C 1.494 177.936 176.519 -0.128 0.000 1.267 84 W CA 0.594 57.876 57.345 -0.105 0.000 1.300 84 W CB -0.724 28.660 29.460 -0.127 0.000 1.120 84 W HN 0.753 nan 8.180 nan 0.000 0.618 85 N N 0.949 119.668 118.700 0.032 0.000 2.501 85 N HA -0.095 4.645 4.740 0.000 0.000 0.195 85 N C 1.040 176.459 175.510 -0.151 0.000 1.213 85 N CA 0.539 53.523 53.050 -0.111 0.000 0.864 85 N CB -0.415 37.909 38.487 -0.272 0.000 0.999 85 N HN 0.203 nan 8.380 nan 0.000 0.454 86 K N 0.104 120.459 120.400 -0.076 0.000 2.296 86 K HA 0.006 4.326 4.320 0.000 0.000 0.200 86 K C 1.431 178.013 176.600 -0.030 0.000 1.048 86 K CA 1.089 57.343 56.287 -0.055 0.000 0.966 86 K CB 0.365 32.847 32.500 -0.030 0.000 0.754 86 K HN 0.271 nan 8.250 nan 0.000 0.466 87 V N -4.717 115.178 119.914 -0.032 0.000 3.451 87 V HA 0.478 4.598 4.120 0.000 0.000 0.288 87 V C 0.023 176.114 176.094 -0.005 0.000 1.502 87 V CA -0.264 62.019 62.300 -0.029 0.000 1.026 87 V CB 0.663 32.441 31.823 -0.075 0.000 0.840 87 V HN 0.016 nan 8.190 nan 0.000 0.437 88 A N 0.364 123.191 122.820 0.011 0.000 2.594 88 A HA 0.706 5.026 4.320 0.000 0.000 0.291 88 A C -1.194 176.428 177.584 0.062 0.000 1.105 88 A CA -0.725 51.343 52.037 0.051 0.000 0.694 88 A CB 1.071 20.095 19.000 0.040 0.000 1.291 88 A HN 0.177 nan 8.150 nan 0.000 0.410 89 N N 0.695 119.463 118.700 0.114 0.000 2.408 89 N HA 0.385 5.125 4.740 0.000 0.000 0.257 89 N C -1.023 174.489 175.510 0.002 0.000 1.064 89 N CA 0.102 53.215 53.050 0.106 0.000 0.952 89 N CB 1.518 40.155 38.487 0.249 0.000 1.093 89 N HN 0.338 nan 8.380 nan 0.000 0.490 90 V N 3.410 123.292 119.914 -0.052 0.000 2.384 90 V HA 0.287 4.407 4.120 0.000 0.000 0.287 90 V C -0.127 175.802 176.094 -0.275 0.000 1.020 90 V CA -0.822 61.361 62.300 -0.195 0.000 0.850 90 V CB 1.646 33.318 31.823 -0.252 0.000 0.987 90 V HN 0.399 nan 8.190 nan 0.000 0.436 91 L N 6.593 127.594 121.223 -0.369 0.000 2.294 91 L HA 0.630 4.970 4.340 0.000 0.000 0.283 91 L C -0.943 175.731 176.870 -0.326 0.000 1.015 91 L CA -0.066 54.570 54.840 -0.341 0.000 0.831 91 L CB 0.698 42.449 42.059 -0.513 0.000 1.217 91 L HN 0.425 nan 8.230 nan 0.000 0.420 92 F N 5.869 125.831 119.950 0.020 0.000 2.410 92 F HA 0.523 5.050 4.527 0.000 0.000 0.349 92 F C -0.149 175.659 175.800 0.013 0.000 1.117 92 F CA -0.488 57.561 58.000 0.082 0.000 1.104 92 F CB 1.460 40.530 39.000 0.116 0.000 1.122 92 F HN 0.310 nan 8.300 nan 0.000 0.483 93 L N 4.078 125.366 121.223 0.110 0.000 2.333 93 L HA 0.504 4.844 4.340 0.000 0.000 0.280 93 L C -0.999 175.864 176.870 -0.011 0.000 1.004 93 L CA -0.480 54.304 54.840 -0.093 0.000 0.820 93 L CB 1.138 42.984 42.059 -0.356 0.000 1.247 93 L HN 0.379 nan 8.230 nan 0.000 0.416 94 D N 3.009 123.429 120.400 0.033 0.000 2.316 94 D HA 0.499 5.139 4.640 0.000 0.000 0.245 94 D C -0.679 175.609 176.300 -0.021 0.000 1.171 94 D CA 0.475 54.519 54.000 0.072 0.000 0.856 94 D CB 1.257 42.160 40.800 0.172 0.000 1.090 94 D HN 0.482 nan 8.370 nan 0.000 0.476 95 S N 2.893 118.565 115.700 -0.047 0.000 2.537 95 S HA 0.647 5.117 4.470 0.000 0.000 0.271 95 S C -2.942 171.598 174.600 -0.101 0.000 1.148 95 S CA -1.149 56.983 58.200 -0.114 0.000 0.868 95 S CB 1.756 64.813 63.200 -0.238 0.000 1.115 95 S HN 0.023 nan 8.310 nan 0.000 0.461 96 P HA 0.490 nan 4.420 nan 0.000 0.306 96 P C -0.850 176.444 177.300 -0.010 0.000 1.309 96 P CA -0.571 62.489 63.100 -0.068 0.000 0.759 96 P CB 0.130 31.805 31.700 -0.042 0.000 1.314 97 A N -0.505 122.317 122.820 0.004 0.000 2.561 97 A HA 0.375 4.695 4.320 0.000 0.000 0.251 97 A C 1.290 178.902 177.584 0.047 0.000 1.062 97 A CA 1.085 53.141 52.037 0.033 0.000 0.761 97 A CB -1.913 17.103 19.000 0.026 0.000 0.986 97 A HN 0.889 nan 8.150 nan 0.000 0.510 98 G N 1.134 109.982 108.800 0.080 0.000 2.211 98 G HA2 -0.085 3.876 3.960 0.000 0.000 0.201 98 G HA3 -0.085 3.876 3.960 0.000 0.000 0.201 98 G C 0.060 174.981 174.900 0.035 0.000 0.997 98 G CA -0.025 45.114 45.100 0.064 0.000 0.652 98 G HN 1.381 nan 8.290 nan 0.000 0.500 99 V N 0.867 120.803 119.914 0.037 0.000 2.547 99 V HA 0.758 4.878 4.120 0.000 0.000 0.299 99 V C 1.628 177.718 176.094 -0.006 0.000 1.040 99 V CA 0.692 62.999 62.300 0.012 0.000 0.913 99 V CB 0.831 32.669 31.823 0.024 0.000 0.992 99 V HN 1.887 nan 8.190 nan 0.000 0.449 100 G N 4.071 112.815 108.800 -0.094 0.000 2.677 100 G HA2 -0.345 3.615 3.960 0.000 0.000 0.321 100 G HA3 -0.345 3.615 3.960 0.000 0.000 0.321 100 G C 0.295 174.968 174.900 -0.378 0.000 1.181 100 G CA 1.273 46.221 45.100 -0.253 0.000 0.965 100 G HN 0.623 nan 8.290 nan 0.000 0.548 101 F N 2.514 122.424 119.950 -0.067 0.000 2.682 101 F HA 0.487 5.014 4.527 0.000 0.000 0.308 101 F C 1.675 177.617 175.800 0.237 0.000 1.093 101 F CA 0.263 58.216 58.000 -0.079 0.000 1.244 101 F CB 0.711 39.326 39.000 -0.642 0.000 1.052 101 F HN 0.241 nan 8.300 nan 0.000 0.573 102 S N 0.631 116.546 115.700 0.357 0.000 2.585 102 S HA 0.361 4.831 4.470 0.000 0.000 0.273 102 S C -0.666 174.151 174.600 0.361 0.000 1.339 102 S CA -0.066 58.350 58.200 0.360 0.000 1.028 102 S CB 0.406 63.714 63.200 0.180 0.000 0.906 102 S HN 0.349 nan 8.310 nan 0.000 0.528 103 Y N -1.052 119.409 120.300 0.269 0.000 2.689 103 Y HA 0.809 5.359 4.550 0.000 0.000 0.333 103 Y C -0.515 175.462 175.900 0.127 0.000 1.190 103 Y CA -1.089 57.110 58.100 0.165 0.000 1.063 103 Y CB 1.180 39.729 38.460 0.148 0.000 1.294 103 Y HN 0.507 nan 8.280 nan 0.000 0.466 104 T N 0.281 115.046 114.554 0.352 0.000 2.903 104 T HA 0.366 4.716 4.350 0.000 0.000 0.299 104 T C -0.655 174.220 174.700 0.292 0.000 1.093 104 T CA -0.675 61.559 62.100 0.224 0.000 1.002 104 T CB 1.203 70.147 68.868 0.127 0.000 1.127 104 T HN 0.745 nan 8.240 nan 0.000 0.488 105 N N 1.227 120.058 118.700 0.218 0.000 2.280 105 N HA 0.184 4.924 4.740 0.000 0.000 0.192 105 N C -0.253 175.328 175.510 0.119 0.000 1.109 105 N CA 0.252 53.406 53.050 0.172 0.000 0.855 105 N CB 0.687 39.268 38.487 0.157 0.000 0.974 105 N HN 0.556 nan 8.380 nan 0.000 0.482 106 T N -0.313 114.312 114.554 0.118 0.000 3.253 106 T HA 0.186 4.536 4.350 0.000 0.000 0.391 106 T C 1.055 175.826 174.700 0.118 0.000 1.527 106 T CA -0.344 61.816 62.100 0.101 0.000 1.268 106 T CB 0.838 69.760 68.868 0.089 0.000 1.126 106 T HN -0.132 nan 8.240 nan 0.000 0.620 107 S N 2.150 117.925 115.700 0.125 0.000 2.443 107 S HA -0.233 4.237 4.470 0.000 0.000 0.246 107 S C 2.397 177.136 174.600 0.232 0.000 1.058 107 S CA 2.010 60.309 58.200 0.164 0.000 1.028 107 S CB -0.238 63.052 63.200 0.149 0.000 0.821 107 S HN 0.874 nan 8.310 nan 0.000 0.484 108 S N 1.262 117.069 115.700 0.179 0.000 2.383 108 S HA -0.163 4.307 4.470 0.000 0.000 0.227 108 S C 1.446 176.186 174.600 0.234 0.000 1.026 108 S CA 1.376 59.699 58.200 0.205 0.000 0.981 108 S CB -0.472 62.794 63.200 0.110 0.000 0.818 108 S HN 0.390 nan 8.310 nan 0.000 0.472 109 D N 2.324 122.817 120.400 0.156 0.000 2.170 109 D HA -0.157 4.483 4.640 0.000 0.000 0.193 109 D C 1.808 178.164 176.300 0.092 0.000 1.004 109 D CA 1.723 55.792 54.000 0.114 0.000 0.860 109 D CB -0.591 40.265 40.800 0.092 0.000 0.931 109 D HN 0.790 nan 8.370 nan 0.000 0.448 110 I N -2.241 118.369 120.570 0.067 0.000 3.334 110 I HA -0.139 4.031 4.170 0.000 0.000 0.282 110 I C -0.132 175.835 176.117 -0.251 0.000 1.313 110 I CA 0.733 61.972 61.300 -0.101 0.000 1.396 110 I CB -0.351 37.539 38.000 -0.183 0.000 1.054 110 I HN -0.149 nan 8.210 nan 0.000 0.495 111 Y N 1.741 122.068 120.300 0.045 0.000 2.726 111 Y HA 0.307 4.857 4.550 0.000 0.000 0.367 111 Y C 0.706 176.633 175.900 0.045 0.000 1.038 111 Y CA -0.815 57.310 58.100 0.042 0.000 1.174 111 Y CB 0.020 38.502 38.460 0.036 0.000 1.265 111 Y HN 0.054 nan 8.280 nan 0.000 0.622 112 D N 0.040 120.571 120.400 0.218 0.000 2.084 112 D HA -0.172 4.468 4.640 0.000 0.000 0.196 112 D C 1.927 178.327 176.300 0.167 0.000 0.985 112 D CA 1.319 55.461 54.000 0.236 0.000 0.826 112 D CB 0.040 40.963 40.800 0.206 0.000 0.978 112 D HN 0.380 nan 8.370 nan 0.000 0.456 113 N N 0.534 119.324 118.700 0.150 0.000 2.018 113 N HA -0.181 4.559 4.740 0.000 0.000 0.196 113 N C 1.691 177.345 175.510 0.240 0.000 1.043 113 N CA 1.202 54.360 53.050 0.180 0.000 0.856 113 N CB 0.042 38.615 38.487 0.142 0.000 1.042 113 N HN -0.032 nan 8.380 nan 0.000 0.423 114 R N -0.448 120.148 120.500 0.160 0.000 2.096 114 R HA -0.071 4.269 4.340 0.000 0.000 0.235 114 R C 1.473 177.855 176.300 0.136 0.000 1.127 114 R CA 1.682 57.868 56.100 0.144 0.000 0.968 114 R CB -0.536 29.819 30.300 0.092 0.000 0.861 114 R HN 0.321 nan 8.270 nan 0.000 0.440 115 T N 0.636 115.249 114.554 0.099 0.000 2.788 115 T HA -0.097 4.253 4.350 0.000 0.000 0.268 115 T C 1.805 176.503 174.700 -0.002 0.000 1.044 115 T CA 1.340 63.451 62.100 0.018 0.000 1.139 115 T CB -0.197 68.657 68.868 -0.023 0.000 0.867 115 T HN 0.413 nan 8.240 nan 0.000 0.454 116 A N 1.447 124.291 122.820 0.039 0.000 1.873 116 A HA -0.156 4.164 4.320 0.000 0.000 0.215 116 A C 2.097 179.654 177.584 -0.046 0.000 1.186 116 A CA 1.250 53.269 52.037 -0.031 0.000 0.616 116 A CB -0.829 18.128 19.000 -0.072 0.000 0.823 116 A HN 0.579 nan 8.150 nan 0.000 0.442 117 H N -0.245 118.862 119.070 0.062 0.000 2.387 117 H HA -0.115 4.441 4.556 0.000 0.000 0.299 117 H C 1.446 176.856 175.328 0.137 0.000 1.090 117 H CA 1.656 57.760 56.048 0.093 0.000 1.332 117 H CB -0.120 29.677 29.762 0.057 0.000 1.386 117 H HN 0.444 nan 8.280 nan 0.000 0.516 118 D N 0.214 120.734 120.400 0.200 0.000 2.144 118 D HA -0.088 4.552 4.640 0.000 0.000 0.199 118 D C 2.243 178.633 176.300 0.150 0.000 0.984 118 D CA 0.803 54.896 54.000 0.155 0.000 0.834 118 D CB -0.151 40.706 40.800 0.094 0.000 0.955 118 D HN 0.162 nan 8.370 nan 0.000 0.465 119 S N -0.337 115.415 115.700 0.087 0.000 2.383 119 S HA -0.159 4.311 4.470 0.000 0.000 0.227 119 S C 1.784 176.477 174.600 0.155 0.000 1.026 119 S CA 0.440 58.677 58.200 0.061 0.000 0.981 119 S CB -0.312 62.857 63.200 -0.052 0.000 0.818 119 S HN 0.345 nan 8.310 nan 0.000 0.472 120 Y N 2.532 122.867 120.300 0.058 0.000 2.145 120 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 120 Y C 2.458 178.425 175.900 0.111 0.000 1.145 120 Y CA 1.053 59.191 58.100 0.064 0.000 1.148 120 Y CB -0.856 37.598 38.460 -0.010 0.000 0.981 120 Y HN 0.207 nan 8.280 nan 0.000 0.507 121 A N 0.327 123.291 122.820 0.240 0.000 1.873 121 A HA -0.292 4.028 4.320 0.000 0.000 0.218 121 A C 2.225 179.847 177.584 0.064 0.000 1.193 121 A CA 1.875 54.013 52.037 0.169 0.000 0.629 121 A CB -1.765 17.360 19.000 0.208 0.000 0.826 121 A HN 0.691 nan 8.150 nan 0.000 0.447 122 F N 0.551 120.495 119.950 -0.011 0.000 2.087 122 F HA -0.241 4.286 4.527 0.000 0.000 0.299 122 F C 1.914 177.687 175.800 -0.045 0.000 1.100 122 F CA 2.009 60.001 58.000 -0.013 0.000 1.226 122 F CB -0.329 38.649 39.000 -0.037 0.000 0.983 122 F HN 0.185 nan 8.300 nan 0.000 0.479 123 L N 0.123 121.288 121.223 -0.097 0.000 1.955 123 L HA -0.265 4.075 4.340 0.000 0.000 0.213 123 L C 2.927 179.725 176.870 -0.121 0.000 1.072 123 L CA 1.502 56.217 54.840 -0.209 0.000 0.755 123 L CB -1.324 40.623 42.059 -0.186 0.000 0.888 123 L HN 0.310 nan 8.230 nan 0.000 0.432 124 A N -0.011 122.689 122.820 -0.200 0.000 1.903 124 A HA -0.282 4.038 4.320 0.000 0.000 0.219 124 A C 2.285 179.844 177.584 -0.042 0.000 1.191 124 A CA 2.220 54.194 52.037 -0.106 0.000 0.638 124 A CB -0.497 18.403 19.000 -0.167 0.000 0.823 124 A HN 0.401 nan 8.150 nan 0.000 0.451 125 K N -2.343 117.991 120.400 -0.109 0.000 2.062 125 K HA -0.182 4.138 4.320 0.000 0.000 0.205 125 K C 1.842 178.336 176.600 -0.177 0.000 1.051 125 K CA 1.367 57.585 56.287 -0.114 0.000 0.941 125 K CB -0.298 32.139 32.500 -0.105 0.000 0.719 125 K HN 0.688 nan 8.250 nan 0.000 0.440 126 W N 1.140 122.107 121.300 -0.555 0.000 2.325 126 W HA -0.212 4.448 4.660 0.000 0.000 0.299 126 W C 1.559 177.806 176.519 -0.454 0.000 1.215 126 W CA 1.496 58.432 57.345 -0.681 0.000 1.244 126 W CB -0.252 28.475 29.460 -1.222 0.000 1.140 126 W HN -0.056 nan 8.180 nan 0.000 0.523 127 F N 0.611 120.452 119.950 -0.182 0.000 2.325 127 F HA -0.130 4.397 4.527 0.000 0.000 0.299 127 F C 2.364 177.988 175.800 -0.293 0.000 1.090 127 F CA 1.470 59.320 58.000 -0.249 0.000 1.392 127 F CB -0.528 38.354 39.000 -0.196 0.000 1.053 127 F HN -0.191 nan 8.300 nan 0.000 0.521 128 E N -0.163 120.003 120.200 -0.056 0.000 2.208 128 E HA -0.148 4.202 4.350 0.000 0.000 0.193 128 E C 2.214 178.703 176.600 -0.186 0.000 0.988 128 E CA 0.532 56.878 56.400 -0.091 0.000 0.828 128 E CB -0.327 29.330 29.700 -0.070 0.000 0.763 128 E HN 0.400 nan 8.360 nan 0.000 0.478 129 R N -0.515 119.791 120.500 -0.324 0.000 2.200 129 R HA 0.010 4.350 4.340 0.000 0.000 0.208 129 R C 0.133 176.002 176.300 -0.717 0.000 1.033 129 R CA 0.460 56.296 56.100 -0.440 0.000 1.000 129 R CB 0.189 30.230 30.300 -0.431 0.000 0.906 129 R HN -0.056 nan 8.270 nan 0.000 0.462 130 F N 1.246 120.713 119.950 -0.806 0.000 2.530 130 F HA 0.393 4.920 4.527 0.000 0.000 0.318 130 F C -1.761 173.727 175.800 -0.520 0.000 1.356 130 F CA -2.583 54.896 58.000 -0.868 0.000 1.135 130 F CB 1.853 39.941 39.000 -1.520 0.000 1.315 130 F HN -0.035 nan 8.300 nan 0.000 0.549 131 P HA -0.238 nan 4.420 nan 0.000 0.220 131 P C 1.387 178.731 177.300 0.073 0.000 1.144 131 P CA 1.677 64.787 63.100 0.017 0.000 0.800 131 P CB -0.224 31.496 31.700 0.034 0.000 0.772 132 H N -2.994 116.051 119.070 -0.043 0.000 2.559 132 H HA -0.003 4.553 4.556 0.000 0.000 0.273 132 H C 1.067 176.343 175.328 -0.087 0.000 1.000 132 H CA 0.518 56.522 56.048 -0.073 0.000 1.195 132 H CB -1.353 28.314 29.762 -0.158 0.000 1.368 132 H HN 0.201 nan 8.280 nan 0.000 0.592 133 Y N 1.650 121.816 120.300 -0.223 0.000 2.511 133 Y HA 0.129 4.679 4.550 0.000 0.000 0.279 133 Y C 1.259 177.281 175.900 0.204 0.000 1.157 133 Y CA -0.295 57.797 58.100 -0.012 0.000 1.300 133 Y CB 0.362 38.772 38.460 -0.083 0.000 1.052 133 Y HN 0.022 nan 8.280 nan 0.000 0.529 138 R N 2.354 122.996 120.500 0.238 0.000 2.594 138 R HA 0.229 4.569 4.340 0.000 0.000 0.272 138 R C -0.509 175.936 176.300 0.241 0.000 1.074 138 R CA -0.012 56.238 56.100 0.250 0.000 1.105 138 R CB 0.212 30.710 30.300 0.331 0.000 1.008 138 R HN -0.053 nan 8.270 nan 0.000 0.472 139 D N 2.430 122.951 120.400 0.201 0.000 2.493 139 D HA 0.038 4.678 4.640 0.000 0.000 0.240 139 D C -0.787 175.629 176.300 0.192 0.000 1.142 139 D CA 0.800 54.875 54.000 0.125 0.000 0.872 139 D CB 0.148 41.021 40.800 0.121 0.000 1.173 139 D HN 0.232 nan 8.370 nan 0.000 0.467 140 F N 2.848 122.655 119.950 -0.239 0.000 2.565 140 F HA 0.461 4.988 4.527 0.000 0.000 0.313 140 F C -1.729 173.789 175.800 -0.470 0.000 1.091 140 F CA -0.939 56.957 58.000 -0.174 0.000 0.915 140 F CB 1.047 40.036 39.000 -0.017 0.000 1.208 140 F HN 0.190 nan 8.300 nan 0.000 0.453 141 Y N 5.220 125.027 120.300 -0.822 0.000 2.545 141 Y HA 0.691 5.241 4.550 0.000 0.000 0.348 141 Y C -0.596 174.864 175.900 -0.732 0.000 1.002 141 Y CA -1.129 56.602 58.100 -0.615 0.000 1.039 141 Y CB 1.970 40.295 38.460 -0.225 0.000 1.271 141 Y HN 0.389 nan 8.280 nan 0.000 0.467 142 I N 2.044 122.474 120.570 -0.232 0.000 2.530 142 I HA 0.895 5.065 4.170 0.000 0.000 0.297 142 I C -0.431 175.693 176.117 0.012 0.000 1.011 142 I CA -0.862 60.341 61.300 -0.162 0.000 1.107 142 I CB 1.886 39.787 38.000 -0.164 0.000 1.285 142 I HN 0.722 nan 8.210 nan 0.000 0.436 143 A N 3.462 126.253 122.820 -0.049 0.000 2.612 143 A HA 0.981 5.301 4.320 0.000 0.000 0.293 143 A C -0.664 176.587 177.584 -0.555 0.000 1.075 143 A CA -0.201 51.788 52.037 -0.079 0.000 0.680 143 A CB 1.889 21.011 19.000 0.204 0.000 1.279 143 A HN 1.005 nan 8.150 nan 0.000 0.411 144 G N -0.453 107.866 108.800 -0.801 0.000 2.342 144 G HA2 0.560 4.520 3.960 0.000 0.000 0.297 144 G HA3 0.560 4.520 3.960 0.000 0.000 0.297 144 G C -1.659 172.836 174.900 -0.675 0.000 1.313 144 G CA -0.517 43.747 45.100 -1.394 0.000 0.830 144 G HN 0.791 nan 8.290 nan 0.000 0.506 145 E N -0.371 119.561 120.200 -0.448 0.000 2.339 145 E HA 0.671 5.021 4.350 0.000 0.000 0.262 145 E C 0.645 177.141 176.600 -0.175 0.000 0.934 145 E CA -0.100 56.208 56.400 -0.154 0.000 0.802 145 E CB 2.213 31.922 29.700 0.016 0.000 1.275 145 E HN 1.005 nan 8.360 nan 0.000 0.427 146 S N 0.227 115.843 115.700 -0.140 0.000 4.137 146 S HA -0.405 4.065 4.470 0.000 0.000 0.550 146 S C 1.225 175.661 174.600 -0.273 0.000 1.887 146 S CA 1.896 59.999 58.200 -0.160 0.000 4.230 146 S CB -1.334 61.819 63.200 -0.078 0.000 0.378 146 S HN 0.775 nan 8.310 nan 0.000 0.490 147 Y N 2.366 122.450 120.300 -0.359 0.000 2.384 147 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 147 Y C 2.434 177.891 175.900 -0.738 0.000 1.152 147 Y CA 1.960 59.734 58.100 -0.543 0.000 1.258 147 Y CB -0.842 37.306 38.460 -0.520 0.000 0.979 147 Y HN 0.612 nan 8.280 nan 0.000 0.549 148 A N -0.365 122.115 122.820 -0.566 0.000 2.259 148 A HA -0.019 4.301 4.320 0.000 0.000 0.212 148 A C 2.371 179.709 177.584 -0.409 0.000 1.178 148 A CA 1.060 52.804 52.037 -0.489 0.000 0.734 148 A CB -1.425 17.434 19.000 -0.235 0.000 0.774 148 A HN 0.551 nan 8.150 nan 0.000 0.481 149 G N -1.584 106.936 108.800 -0.467 0.000 2.471 149 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 149 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 149 G C 1.388 176.132 174.900 -0.261 0.000 1.125 149 G CA 1.005 45.906 45.100 -0.332 0.000 0.775 149 G HN 0.780 nan 8.290 nan 0.000 0.548 150 H N -1.454 117.207 119.070 -0.683 0.000 2.320 150 H HA 0.009 4.565 4.556 0.000 0.000 0.309 150 H C 2.431 177.593 175.328 -0.278 0.000 1.057 150 H CA 0.748 56.451 56.048 -0.575 0.000 1.374 150 H CB 0.160 29.335 29.762 -0.978 0.000 1.421 150 H HN 0.244 nan 8.280 nan 0.000 0.532 151 Y N 1.042 121.236 120.300 -0.176 0.000 2.002 151 Y HA -0.290 4.260 4.550 0.000 0.000 0.268 151 Y C 2.779 178.538 175.900 -0.234 0.000 1.177 151 Y CA 0.883 58.890 58.100 -0.154 0.000 1.111 151 Y CB -1.312 37.073 38.460 -0.126 0.000 0.952 151 Y HN -0.024 nan 8.280 nan 0.000 0.491 152 V N 0.988 120.827 119.914 -0.126 0.000 2.231 152 V HA -0.285 3.835 4.120 0.000 0.000 0.250 152 V C -0.195 175.560 176.094 -0.565 0.000 1.058 152 V CA 2.818 64.918 62.300 -0.334 0.000 1.022 152 V CB -2.021 29.588 31.823 -0.357 0.000 0.640 152 V HN 0.304 nan 8.190 nan 0.000 0.445 153 P HA -0.094 nan 4.420 nan 0.000 0.216 153 P C 1.568 178.659 177.300 -0.347 0.000 1.153 153 P CA 1.282 63.980 63.100 -0.671 0.000 0.844 153 P CB 0.016 31.459 31.700 -0.427 0.000 0.787 154 E N -0.499 119.556 120.200 -0.241 0.000 2.031 154 E HA -0.178 4.172 4.350 0.000 0.000 0.193 154 E C 1.921 178.443 176.600 -0.129 0.000 0.994 154 E CA 0.905 57.212 56.400 -0.154 0.000 0.800 154 E CB -0.806 28.832 29.700 -0.102 0.000 0.752 154 E HN 0.069 nan 8.360 nan 0.000 0.447 155 L N 0.851 122.002 121.223 -0.120 0.000 2.083 155 L HA -0.126 4.214 4.340 0.000 0.000 0.209 155 L C 2.090 178.933 176.870 -0.045 0.000 1.083 155 L CA 1.725 56.525 54.840 -0.067 0.000 0.752 155 L CB -0.431 41.599 42.059 -0.049 0.000 0.899 155 L HN -0.074 nan 8.230 nan 0.000 0.433 156 S N -0.839 114.773 115.700 -0.146 0.000 2.399 156 S HA -0.238 4.232 4.470 0.000 0.000 0.231 156 S C 1.849 176.453 174.600 0.006 0.000 1.022 156 S CA 1.378 59.526 58.200 -0.087 0.000 0.983 156 S CB -0.278 62.773 63.200 -0.248 0.000 0.803 156 S HN 0.641 nan 8.310 nan 0.000 0.480 157 Q N 0.167 119.938 119.800 -0.048 0.000 2.123 157 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 157 Q C 1.933 177.950 176.000 0.027 0.000 0.966 157 Q CA 0.849 56.659 55.803 0.011 0.000 0.845 157 Q CB -0.100 28.620 28.738 -0.031 0.000 0.907 157 Q HN 0.321 nan 8.270 nan 0.000 0.439 158 L N 0.024 121.222 121.223 -0.043 0.000 1.970 158 L HA -0.200 4.140 4.340 0.000 0.000 0.212 158 L C 2.440 179.269 176.870 -0.068 0.000 1.071 158 L CA 1.353 56.114 54.840 -0.131 0.000 0.751 158 L CB -1.110 40.816 42.059 -0.223 0.000 0.889 158 L HN 0.086 nan 8.230 nan 0.000 0.432 159 V N -0.407 119.583 119.914 0.126 0.000 2.278 159 V HA -0.413 3.707 4.120 0.000 0.000 0.251 159 V C 2.600 178.797 176.094 0.172 0.000 1.062 159 V CA 2.261 64.732 62.300 0.284 0.000 1.038 159 V CB -0.852 31.166 31.823 0.325 0.000 0.646 159 V HN 0.640 nan 8.190 nan 0.000 0.447 160 H N -0.202 118.904 119.070 0.060 0.000 2.326 160 H HA -0.155 4.401 4.556 0.000 0.000 0.301 160 H C 2.584 177.917 175.328 0.008 0.000 1.081 160 H CA 2.014 58.085 56.048 0.040 0.000 1.334 160 H CB 0.219 30.003 29.762 0.036 0.000 1.385 160 H HN 0.193 nan 8.280 nan 0.000 0.504 161 R N 0.427 120.859 120.500 -0.112 0.000 2.096 161 R HA -0.058 4.282 4.340 0.000 0.000 0.235 161 R C 2.856 179.053 176.300 -0.172 0.000 1.127 161 R CA 1.286 57.289 56.100 -0.160 0.000 0.968 161 R CB -0.536 29.722 30.300 -0.071 0.000 0.861 161 R HN 0.156 nan 8.270 nan 0.000 0.440 162 S N -0.037 115.570 115.700 -0.155 0.000 2.370 162 S HA -0.164 4.306 4.470 0.000 0.000 0.226 162 S C 0.749 175.302 174.600 -0.078 0.000 1.033 162 S CA 1.555 59.671 58.200 -0.139 0.000 1.011 162 S CB 0.011 63.098 63.200 -0.189 0.000 0.852 162 S HN 0.277 nan 8.310 nan 0.000 0.457 163 K N 0.496 120.847 120.400 -0.082 0.000 3.339 163 K HA -0.132 4.188 4.320 0.000 0.000 0.299 163 K C -0.368 176.215 176.600 -0.027 0.000 1.270 163 K CA 0.673 56.917 56.287 -0.071 0.000 0.875 163 K CB -2.628 29.821 32.500 -0.085 0.000 1.298 163 K HN 0.657 nan 8.250 nan 0.000 0.485 164 N N 0.772 119.478 118.700 0.009 0.000 2.483 164 N HA 0.111 4.851 4.740 0.000 0.000 0.264 164 N C -1.082 174.379 175.510 -0.081 0.000 1.197 164 N CA -1.450 51.587 53.050 -0.023 0.000 0.927 164 N CB 1.461 39.952 38.487 0.007 0.000 1.065 164 N HN 0.091 nan 8.380 nan 0.000 0.461 165 P HA 0.007 nan 4.420 nan 0.000 0.239 165 P C 1.144 178.328 177.300 -0.193 0.000 1.188 165 P CA 0.378 63.439 63.100 -0.064 0.000 0.794 165 P CB 0.111 31.825 31.700 0.023 0.000 0.937 166 V N -2.902 116.750 119.914 -0.437 0.000 3.141 166 V HA 0.023 4.143 4.120 0.000 0.000 0.265 166 V C 1.162 176.738 176.094 -0.863 0.000 1.126 166 V CA 0.804 62.576 62.300 -0.880 0.000 1.141 166 V CB -1.174 30.094 31.823 -0.926 0.000 0.743 166 V HN -0.031 nan 8.190 nan 0.000 0.492 167 I N 2.476 122.703 120.570 -0.572 0.000 2.307 167 I HA 0.330 4.500 4.170 0.000 0.000 0.287 167 I C -0.004 176.054 176.117 -0.098 0.000 1.054 167 I CA -0.140 60.903 61.300 -0.429 0.000 1.218 167 I CB 0.624 38.430 38.000 -0.323 0.000 1.398 167 I HN 0.082 nan 8.210 nan 0.000 0.475 168 N N 6.672 125.367 118.700 -0.008 0.000 2.968 168 N HA 0.116 4.856 4.740 0.000 0.000 0.271 168 N C -0.647 174.948 175.510 0.141 0.000 1.174 168 N CA -0.406 52.694 53.050 0.082 0.000 1.096 168 N CB 0.124 38.669 38.487 0.097 0.000 1.403 168 N HN 0.473 nan 8.380 nan 0.000 0.522 169 L N 2.561 123.892 121.223 0.180 0.000 2.418 169 L HA 0.181 4.521 4.340 0.000 0.000 0.274 169 L C 1.110 177.957 176.870 -0.038 0.000 1.135 169 L CA 0.565 55.492 54.840 0.144 0.000 0.870 169 L CB 0.614 42.796 42.059 0.205 0.000 1.154 169 L HN 0.214 nan 8.230 nan 0.000 0.462 170 K N 3.761 123.987 120.400 -0.290 0.000 2.367 170 K HA 0.474 4.794 4.320 0.000 0.000 0.195 170 K C 0.498 177.028 176.600 -0.116 0.000 1.060 170 K CA 0.547 56.674 56.287 -0.267 0.000 1.022 170 K CB 0.949 33.190 32.500 -0.432 0.000 0.894 170 K HN 0.852 nan 8.250 nan 0.000 0.540 171 G N 1.056 109.806 108.800 -0.083 0.000 2.327 171 G HA2 0.316 4.276 3.960 0.000 0.000 0.291 171 G HA3 0.316 4.276 3.960 0.000 0.000 0.291 171 G C -1.756 173.283 174.900 0.233 0.000 1.290 171 G CA -0.843 44.305 45.100 0.079 0.000 0.857 171 G HN 0.062 nan 8.290 nan 0.000 0.520 172 F N -2.256 117.723 119.950 0.048 0.000 2.745 172 F HA 0.928 5.455 4.527 0.000 0.000 0.316 172 F C -0.750 175.049 175.800 -0.003 0.000 1.155 172 F CA -1.424 56.582 58.000 0.010 0.000 0.937 172 F CB 2.178 41.148 39.000 -0.050 0.000 1.361 172 F HN 0.782 nan 8.300 nan 0.000 0.472 173 M N 2.541 122.315 119.600 0.292 0.000 2.322 173 M HA 0.728 5.208 4.480 0.000 0.000 0.285 173 M C -2.477 173.936 176.300 0.190 0.000 1.119 173 M CA -0.482 54.905 55.300 0.145 0.000 0.953 173 M CB 2.233 34.882 32.600 0.082 0.000 1.701 173 M HN 0.612 nan 8.290 nan 0.000 0.479 174 V N 2.994 122.988 119.914 0.134 0.000 2.656 174 V HA 0.905 5.025 4.120 0.000 0.000 0.307 174 V C 0.042 176.156 176.094 0.033 0.000 1.051 174 V CA -0.569 61.763 62.300 0.053 0.000 0.893 174 V CB 2.082 33.936 31.823 0.051 0.000 0.999 174 V HN 0.965 nan 8.190 nan 0.000 0.426 175 G N 1.539 110.350 108.800 0.020 0.000 2.530 175 G HA2 0.533 4.493 3.960 0.000 0.000 0.316 175 G HA3 0.533 4.493 3.960 0.000 0.000 0.316 175 G C -0.208 174.685 174.900 -0.013 0.000 1.298 175 G CA -0.689 44.438 45.100 0.045 0.000 0.948 175 G HN 0.805 nan 8.290 nan 0.000 0.486 176 N N -0.518 118.161 118.700 -0.035 0.000 2.699 176 N HA -0.140 4.600 4.740 0.000 0.000 0.256 176 N C 0.533 175.963 175.510 -0.134 0.000 0.993 176 N CA 1.367 54.368 53.050 -0.081 0.000 0.759 176 N CB -0.617 37.842 38.487 -0.046 0.000 0.906 176 N HN 0.950 nan 8.380 nan 0.000 0.541 177 G N -0.876 107.828 108.800 -0.160 0.000 2.473 177 G HA2 0.690 4.650 3.960 0.000 0.000 0.321 177 G HA3 0.690 4.650 3.960 0.000 0.000 0.321 177 G C 0.005 174.721 174.900 -0.307 0.000 1.200 177 G CA -0.929 44.033 45.100 -0.230 0.000 0.963 177 G HN 0.217 nan 8.290 nan 0.000 0.483 178 L N 0.442 121.409 121.223 -0.427 0.000 2.485 178 L HA 0.202 4.542 4.340 0.000 0.000 0.275 178 L C 0.735 177.406 176.870 -0.331 0.000 1.207 178 L CA 0.261 54.780 54.840 -0.535 0.000 0.855 178 L CB 0.560 42.160 42.059 -0.764 0.000 1.114 178 L HN 0.525 nan 8.230 nan 0.000 0.485 179 I N -0.518 119.880 120.570 -0.286 0.000 4.676 179 I HA 0.142 4.312 4.170 0.000 0.000 0.306 179 I C -0.180 175.889 176.117 -0.081 0.000 1.178 179 I CA 0.250 61.463 61.300 -0.145 0.000 1.335 179 I CB 1.059 38.983 38.000 -0.128 0.000 1.541 179 I HN 0.613 nan 8.210 nan 0.000 0.469 180 D N 0.744 121.087 120.400 -0.094 0.000 2.591 180 D HA 0.086 4.726 4.640 0.000 0.000 0.222 180 D C -0.425 175.868 176.300 -0.011 0.000 1.360 180 D CA -0.161 53.852 54.000 0.021 0.000 0.967 180 D CB 1.837 42.735 40.800 0.165 0.000 1.456 180 D HN -0.102 nan 8.370 nan 0.000 0.588 181 D N 1.683 122.097 120.400 0.023 0.000 2.126 181 D HA -0.230 4.410 4.640 0.000 0.000 0.190 181 D C 1.489 177.885 176.300 0.160 0.000 1.001 181 D CA 1.441 55.490 54.000 0.081 0.000 0.841 181 D CB -0.260 40.662 40.800 0.203 0.000 0.949 181 D HN 0.583 nan 8.370 nan 0.000 0.446 182 Y N 0.589 120.919 120.300 0.049 0.000 2.114 182 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 182 Y C 2.411 178.244 175.900 -0.112 0.000 1.143 182 Y CA 2.055 60.143 58.100 -0.020 0.000 1.135 182 Y CB -0.606 37.756 38.460 -0.163 0.000 0.980 182 Y HN 0.159 nan 8.280 nan 0.000 0.499 183 H N -0.452 118.590 119.070 -0.046 0.000 2.389 183 H HA -0.140 4.416 4.556 0.000 0.000 0.299 183 H C 1.764 176.959 175.328 -0.221 0.000 1.081 183 H CA 1.609 57.548 56.048 -0.182 0.000 1.345 183 H CB -0.085 29.657 29.762 -0.033 0.000 1.393 183 H HN 0.372 nan 8.280 nan 0.000 0.520 184 D N -0.253 120.097 120.400 -0.083 0.000 2.178 184 D HA -0.151 4.489 4.640 0.000 0.000 0.202 184 D C 1.612 177.802 176.300 -0.183 0.000 0.974 184 D CA 0.895 54.780 54.000 -0.192 0.000 0.841 184 D CB -0.261 40.278 40.800 -0.434 0.000 0.953 184 D HN 0.362 nan 8.370 nan 0.000 0.478 185 Y N 1.287 121.487 120.300 -0.167 0.000 2.114 185 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 185 Y C 2.537 177.853 175.900 -0.973 0.000 1.143 185 Y CA 0.287 58.051 58.100 -0.560 0.000 1.135 185 Y CB -0.806 37.424 38.460 -0.383 0.000 0.980 185 Y HN -0.203 nan 8.280 nan 0.000 0.499 186 V N -0.490 119.182 119.914 -0.404 0.000 2.219 186 V HA -0.343 3.777 4.120 0.000 0.000 0.248 186 V C 2.592 178.558 176.094 -0.214 0.000 1.053 186 V CA 2.242 64.367 62.300 -0.292 0.000 1.009 186 V CB -1.502 30.133 31.823 -0.314 0.000 0.636 186 V HN 0.563 nan 8.190 nan 0.000 0.445 187 G N -1.091 107.604 108.800 -0.176 0.000 2.469 187 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 187 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 187 G C 1.653 176.445 174.900 -0.179 0.000 1.136 187 G CA 1.697 46.738 45.100 -0.098 0.000 0.759 187 G HN 0.489 nan 8.290 nan 0.000 0.562 188 T N 1.356 115.657 114.554 -0.421 0.000 2.622 188 T HA -0.137 4.213 4.350 0.000 0.000 0.266 188 T C 2.058 176.329 174.700 -0.714 0.000 1.047 188 T CA 1.506 63.212 62.100 -0.656 0.000 1.159 188 T CB -0.366 68.011 68.868 -0.819 0.000 0.863 188 T HN 0.200 nan 8.240 nan 0.000 0.422 189 F N 1.447 121.147 119.950 -0.417 0.000 2.134 189 F HA -0.002 4.525 4.527 0.000 0.000 0.299 189 F C 2.516 178.314 175.800 -0.004 0.000 1.097 189 F CA 0.635 58.496 58.000 -0.232 0.000 1.264 189 F CB -1.163 37.903 39.000 0.110 0.000 1.001 189 F HN 0.295 nan 8.300 nan 0.000 0.479 190 E N -0.139 120.246 120.200 0.309 0.000 2.070 190 E HA -0.300 4.050 4.350 0.000 0.000 0.197 190 E C 2.259 179.049 176.600 0.316 0.000 1.004 190 E CA 1.536 58.113 56.400 0.295 0.000 0.805 190 E CB -0.522 29.358 29.700 0.299 0.000 0.744 190 E HN 0.351 nan 8.360 nan 0.000 0.451 191 F N -0.170 119.865 119.950 0.142 0.000 2.186 191 F HA -0.160 4.367 4.527 0.000 0.000 0.299 191 F C 1.564 177.616 175.800 0.420 0.000 1.090 191 F CA 1.228 59.381 58.000 0.254 0.000 1.307 191 F CB -0.110 38.949 39.000 0.099 0.000 1.019 191 F HN 0.146 nan 8.300 nan 0.000 0.489 192 W N -0.459 121.079 121.300 0.398 0.000 2.354 192 W HA -0.180 4.480 4.660 -0.000 0.000 0.315 192 W C 2.246 178.828 176.519 0.106 0.000 1.206 192 W CA 0.950 58.442 57.345 0.245 0.000 1.290 192 W CB -1.825 27.778 29.460 0.237 0.000 1.152 192 W HN 0.279 nan 8.180 nan 0.000 0.489 193 W N 1.587 122.909 121.300 0.037 0.000 2.342 193 W HA -0.172 4.488 4.660 0.000 0.000 0.297 193 W C 1.792 178.252 176.519 -0.097 0.000 1.213 193 W CA 1.808 59.028 57.345 -0.209 0.000 1.251 193 W CB -0.671 28.299 29.460 -0.817 0.000 1.136 193 W HN -0.215 nan 8.180 nan 0.000 0.526 194 N N -0.854 117.855 118.700 0.014 0.000 2.521 194 N HA -0.088 4.652 4.740 0.000 0.000 0.188 194 N C -0.116 175.144 175.510 -0.417 0.000 1.146 194 N CA 0.802 53.726 53.050 -0.211 0.000 0.893 194 N CB -0.172 38.260 38.487 -0.093 0.000 0.975 194 N HN 0.330 nan 8.380 nan 0.000 0.451 195 H N -1.295 117.621 119.070 -0.256 0.000 2.785 195 H HA 0.251 4.807 4.556 0.000 0.000 0.268 195 H C 1.056 176.287 175.328 -0.160 0.000 1.153 195 H CA 0.290 56.207 56.048 -0.219 0.000 1.111 195 H CB 0.590 30.201 29.762 -0.251 0.000 1.633 195 H HN 0.125 nan 8.280 nan 0.000 0.576 196 G N 1.847 110.547 108.800 -0.167 0.000 2.198 196 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 196 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 196 G C 1.107 175.952 174.900 -0.093 0.000 1.025 196 G CA 0.756 45.750 45.100 -0.176 0.000 0.769 196 G HN 0.613 nan 8.290 nan 0.000 0.507 197 I N -2.113 118.429 120.570 -0.047 0.000 3.860 197 I HA 0.475 4.645 4.170 0.000 0.000 0.319 197 I C 0.559 176.653 176.117 -0.038 0.000 1.279 197 I CA 0.695 61.955 61.300 -0.066 0.000 1.220 197 I CB 0.118 38.026 38.000 -0.152 0.000 1.027 197 I HN 0.448 nan 8.210 nan 0.000 0.428 198 V N -0.629 119.323 119.914 0.063 0.000 3.049 198 V HA 0.621 4.741 4.120 0.000 0.000 0.309 198 V C 0.276 176.493 176.094 0.205 0.000 1.148 198 V CA -0.324 62.050 62.300 0.124 0.000 0.990 198 V CB 1.155 33.107 31.823 0.214 0.000 1.039 198 V HN 0.328 nan 8.190 nan 0.000 0.430 199 S N 0.710 116.515 115.700 0.176 0.000 2.606 199 S HA 0.174 4.644 4.470 0.000 0.000 0.257 199 S C 0.566 175.372 174.600 0.343 0.000 1.327 199 S CA 0.552 58.880 58.200 0.215 0.000 0.984 199 S CB 0.560 63.840 63.200 0.134 0.000 0.941 199 S HN 0.830 nan 8.310 nan 0.000 0.576 200 D N 0.590 121.202 120.400 0.353 0.000 2.178 200 D HA -0.044 4.596 4.640 0.000 0.000 0.202 200 D C 1.322 177.712 176.300 0.151 0.000 0.974 200 D CA 1.196 55.386 54.000 0.316 0.000 0.841 200 D CB -0.365 40.591 40.800 0.260 0.000 0.953 200 D HN 0.568 nan 8.370 nan 0.000 0.478 201 D N -0.129 120.339 120.400 0.113 0.000 2.103 201 D HA -0.066 4.574 4.640 0.000 0.000 0.199 201 D C 1.978 178.301 176.300 0.038 0.000 0.978 201 D CA 1.058 55.084 54.000 0.044 0.000 0.829 201 D CB -0.514 40.304 40.800 0.029 0.000 0.981 201 D HN 0.111 nan 8.370 nan 0.000 0.464 202 T N 0.721 115.324 114.554 0.082 0.000 2.699 202 T HA -0.228 4.122 4.350 0.000 0.000 0.268 202 T C 1.784 176.531 174.700 0.078 0.000 1.036 202 T CA 1.012 63.153 62.100 0.068 0.000 1.147 202 T CB -0.461 68.462 68.868 0.092 0.000 0.862 202 T HN 0.146 nan 8.240 nan 0.000 0.446 203 Y N 2.500 122.779 120.300 -0.035 0.000 2.165 203 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 203 Y C 2.584 178.353 175.900 -0.219 0.000 1.155 203 Y CA 1.177 59.211 58.100 -0.109 0.000 1.164 203 Y CB -0.560 37.829 38.460 -0.117 0.000 0.978 203 Y HN 0.026 nan 8.280 nan 0.000 0.513 204 R N 0.571 120.942 120.500 -0.214 0.000 2.092 204 R HA -0.189 4.151 4.340 0.000 0.000 0.231 204 R C 2.459 178.612 176.300 -0.245 0.000 1.119 204 R CA 1.638 57.531 56.100 -0.344 0.000 0.970 204 R CB -0.351 29.800 30.300 -0.248 0.000 0.864 204 R HN 0.363 nan 8.270 nan 0.000 0.440 205 R N 0.532 120.931 120.500 -0.168 0.000 2.092 205 R HA -0.055 4.285 4.340 0.000 0.000 0.231 205 R C 2.367 178.530 176.300 -0.229 0.000 1.119 205 R CA 1.253 57.262 56.100 -0.152 0.000 0.970 205 R CB -0.351 29.892 30.300 -0.095 0.000 0.864 205 R HN 0.247 nan 8.270 nan 0.000 0.440 206 L N 0.751 121.766 121.223 -0.347 0.000 2.046 206 L HA -0.161 4.179 4.340 0.000 0.000 0.208 206 L C 2.416 178.931 176.870 -0.593 0.000 1.077 206 L CA 1.511 55.963 54.840 -0.646 0.000 0.747 206 L CB -0.457 40.824 42.059 -1.296 0.000 0.896 206 L HN 0.119 nan 8.230 nan 0.000 0.432 207 K N 0.261 120.387 120.400 -0.456 0.000 2.103 207 K HA -0.198 4.122 4.320 0.000 0.000 0.207 207 K C 1.957 178.462 176.600 -0.159 0.000 1.048 207 K CA 1.552 57.716 56.287 -0.205 0.000 0.930 207 K CB -0.209 32.161 32.500 -0.216 0.000 0.716 207 K HN 0.492 nan 8.250 nan 0.000 0.444 208 E N 0.461 120.557 120.200 -0.173 0.000 2.112 208 E HA -0.082 4.268 4.350 0.000 0.000 0.190 208 E C 2.077 178.625 176.600 -0.087 0.000 0.979 208 E CA 0.791 57.127 56.400 -0.108 0.000 0.814 208 E CB -0.028 29.616 29.700 -0.093 0.000 0.762 208 E HN 0.285 nan 8.360 nan 0.000 0.460 209 A N 0.656 123.402 122.820 -0.124 0.000 1.854 209 A HA -0.136 4.184 4.320 0.000 0.000 0.214 209 A C 2.231 179.747 177.584 -0.114 0.000 1.192 209 A CA 1.083 53.061 52.037 -0.099 0.000 0.611 209 A CB -0.485 18.449 19.000 -0.109 0.000 0.832 209 A HN 0.381 nan 8.150 nan 0.000 0.442 210 c N -0.181 118.293 118.600 -0.209 0.000 2.696 210 c HA 0.308 4.878 4.570 0.000 0.000 0.264 210 c C 2.197 176.080 174.090 -0.344 0.000 1.288 210 c CA -0.260 55.852 56.329 -0.361 0.000 1.717 210 c CB -1.458 40.612 42.510 -0.734 0.000 1.893 210 c HN 0.556 nan 8.230 nan 0.000 0.577 211 L N 0.278 121.393 121.223 -0.179 0.000 2.353 211 L HA -0.143 4.197 4.340 0.000 0.000 0.220 211 L C 2.188 179.010 176.870 -0.081 0.000 1.133 211 L CA 1.232 56.000 54.840 -0.120 0.000 0.798 211 L CB -0.663 41.346 42.059 -0.084 0.000 0.922 211 L HN 0.557 nan 8.230 nan 0.000 0.445 212 H N -1.158 117.961 119.070 0.082 0.000 2.586 212 H HA 0.185 4.741 4.556 0.000 0.000 0.273 212 H C 0.083 175.489 175.328 0.130 0.000 0.997 212 H CA -0.207 55.904 56.048 0.106 0.000 1.177 212 H CB 0.363 30.157 29.762 0.054 0.000 1.471 212 H HN 0.281 nan 8.280 nan 0.000 0.538 213 D N 0.514 121.057 120.400 0.238 0.000 2.451 213 D HA 0.099 4.739 4.640 0.000 0.000 0.259 213 D C 0.743 177.273 176.300 0.383 0.000 1.201 213 D CA -0.164 53.988 54.000 0.254 0.000 1.028 213 D CB 1.171 42.068 40.800 0.161 0.000 1.095 213 D HN 0.135 nan 8.370 nan 0.000 0.539 214 S N -0.794 115.113 115.700 0.346 0.000 2.651 214 S HA 0.293 4.763 4.470 0.000 0.000 0.291 214 S C 0.669 175.468 174.600 0.331 0.000 1.141 214 S CA -0.621 57.780 58.200 0.336 0.000 1.027 214 S CB 0.772 64.127 63.200 0.259 0.000 1.043 214 S HN 0.312 nan 8.310 nan 0.000 0.530 215 F N 0.997 120.946 119.950 -0.001 0.000 2.234 215 F HA 0.155 4.682 4.527 0.000 0.000 0.299 215 F C 1.827 177.602 175.800 -0.042 0.000 1.087 215 F CA 1.100 59.006 58.000 -0.157 0.000 1.340 215 F CB 0.069 38.882 39.000 -0.312 0.000 1.031 215 F HN 0.589 nan 8.300 nan 0.000 0.500 216 I N -1.505 119.133 120.570 0.113 0.000 3.783 216 I HA -0.043 4.127 4.170 0.000 0.000 0.310 216 I C -0.115 175.897 176.117 -0.174 0.000 1.274 216 I CA 0.913 62.156 61.300 -0.096 0.000 1.294 216 I CB -0.292 37.589 38.000 -0.199 0.000 1.051 216 I HN 0.098 nan 8.210 nan 0.000 0.435 217 H N 1.120 120.266 119.070 0.127 0.000 2.712 217 H HA 0.239 4.795 4.556 0.000 0.000 0.226 217 H C -2.292 173.100 175.328 0.107 0.000 1.422 217 H CA -1.507 54.602 56.048 0.102 0.000 1.270 217 H CB 0.445 30.269 29.762 0.102 0.000 1.891 217 H HN 0.117 nan 8.280 nan 0.000 0.518 218 P HA -0.026 nan 4.420 nan 0.000 0.269 218 P C 0.472 177.835 177.300 0.105 0.000 1.215 218 P CA 0.006 63.195 63.100 0.147 0.000 0.780 218 P CB 1.187 32.953 31.700 0.110 0.000 0.898 219 S N 1.699 117.442 115.700 0.072 0.000 2.634 219 S HA 0.233 4.703 4.470 0.000 0.000 0.261 219 S C -1.681 172.939 174.600 0.033 0.000 1.271 219 S CA -0.920 57.310 58.200 0.049 0.000 0.985 219 S CB -0.472 62.750 63.200 0.037 0.000 0.968 219 S HN 0.269 nan 8.310 nan 0.000 0.568 220 P HA 0.020 nan 4.420 nan 0.000 0.217 220 P C 1.544 178.848 177.300 0.007 0.000 1.150 220 P CA 1.715 64.825 63.100 0.017 0.000 0.832 220 P CB -0.344 31.364 31.700 0.013 0.000 0.787 221 A N -0.744 122.076 122.820 0.001 0.000 1.877 221 A HA -0.253 4.067 4.320 0.000 0.000 0.216 221 A C 2.513 180.081 177.584 -0.026 0.000 1.186 221 A CA 1.897 53.927 52.037 -0.012 0.000 0.620 221 A CB -1.807 17.185 19.000 -0.013 0.000 0.822 221 A HN 0.304 nan 8.150 nan 0.000 0.443 222 c N -0.347 118.235 118.600 -0.029 0.000 2.425 222 c HA -0.125 4.446 4.570 0.000 0.000 0.277 222 c C 2.248 176.327 174.090 -0.018 0.000 1.280 222 c CA 1.575 57.871 56.329 -0.055 0.000 1.744 222 c CB -1.374 41.092 42.510 -0.073 0.000 1.989 222 c HN 0.624 nan 8.230 nan 0.000 0.491 223 D N 0.414 120.819 120.400 0.007 0.000 2.144 223 D HA -0.032 4.608 4.640 0.000 0.000 0.200 223 D C 2.409 178.719 176.300 0.017 0.000 0.978 223 D CA 1.582 55.596 54.000 0.024 0.000 0.833 223 D CB -0.424 40.395 40.800 0.031 0.000 0.961 223 D HN 0.632 nan 8.370 nan 0.000 0.470 224 A N 1.087 123.910 122.820 0.004 0.000 1.902 224 A HA -0.056 4.264 4.320 0.000 0.000 0.217 224 A C 2.329 179.911 177.584 -0.004 0.000 1.181 224 A CA 2.151 54.188 52.037 0.000 0.000 0.623 224 A CB -0.710 18.287 19.000 -0.006 0.000 0.818 224 A HN 0.227 nan 8.150 nan 0.000 0.443 225 A N -1.116 121.692 122.820 -0.021 0.000 1.908 225 A HA -0.122 4.198 4.320 0.000 0.000 0.218 225 A C 2.301 179.888 177.584 0.004 0.000 1.181 225 A CA 2.365 54.382 52.037 -0.034 0.000 0.627 225 A CB -1.311 17.634 19.000 -0.092 0.000 0.818 225 A HN 0.419 nan 8.150 nan 0.000 0.445 226 T N 0.053 114.623 114.554 0.028 0.000 2.788 226 T HA -0.115 4.235 4.350 0.000 0.000 0.268 226 T C 1.472 176.205 174.700 0.055 0.000 1.044 226 T CA 1.527 63.677 62.100 0.084 0.000 1.139 226 T CB -0.404 68.533 68.868 0.114 0.000 0.867 226 T HN 0.462 nan 8.240 nan 0.000 0.454 227 D N 0.711 121.129 120.400 0.030 0.000 2.144 227 D HA -0.051 4.589 4.640 0.000 0.000 0.199 227 D C 2.206 178.510 176.300 0.006 0.000 0.984 227 D CA 0.589 54.599 54.000 0.017 0.000 0.834 227 D CB -0.386 40.421 40.800 0.013 0.000 0.955 227 D HN 0.230 nan 8.370 nan 0.000 0.465 228 V N 1.464 121.382 119.914 0.008 0.000 2.261 228 V HA -0.230 3.890 4.120 0.000 0.000 0.246 228 V C 2.593 178.684 176.094 -0.004 0.000 1.047 228 V CA 1.765 64.067 62.300 0.003 0.000 1.015 228 V CB -0.922 30.904 31.823 0.006 0.000 0.642 228 V HN 0.173 nan 8.190 nan 0.000 0.446 229 A N -0.227 122.598 122.820 0.009 0.000 1.917 229 A HA -0.294 4.026 4.320 0.000 0.000 0.219 229 A C 2.394 179.915 177.584 -0.106 0.000 1.182 229 A CA 2.764 54.790 52.037 -0.018 0.000 0.633 229 A CB -1.180 17.856 19.000 0.060 0.000 0.819 229 A HN 0.497 nan 8.150 nan 0.000 0.448 230 T N -0.039 114.463 114.554 -0.086 0.000 2.759 230 T HA -0.048 4.302 4.350 0.000 0.000 0.269 230 T C 2.104 176.753 174.700 -0.084 0.000 1.042 230 T CA 1.647 63.684 62.100 -0.105 0.000 1.140 230 T CB -0.367 68.470 68.868 -0.051 0.000 0.864 230 T HN 0.628 nan 8.240 nan 0.000 0.455 231 A N 1.124 123.912 122.820 -0.053 0.000 1.968 231 A HA -0.018 4.302 4.320 0.000 0.000 0.217 231 A C 2.115 179.672 177.584 -0.046 0.000 1.169 231 A CA 1.164 53.177 52.037 -0.040 0.000 0.638 231 A CB -0.315 18.672 19.000 -0.021 0.000 0.812 231 A HN 0.545 nan 8.150 nan 0.000 0.446 232 E N -0.071 120.098 120.200 -0.052 0.000 2.208 232 E HA -0.169 4.181 4.350 0.000 0.000 0.193 232 E C 2.109 178.662 176.600 -0.079 0.000 0.988 232 E CA 1.082 57.454 56.400 -0.047 0.000 0.828 232 E CB -0.129 29.556 29.700 -0.025 0.000 0.763 232 E HN 0.773 nan 8.360 nan 0.000 0.478 233 Q N 0.257 119.981 119.800 -0.126 0.000 2.172 233 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 233 Q C 1.234 177.166 176.000 -0.113 0.000 0.964 233 Q CA 0.534 56.242 55.803 -0.158 0.000 0.855 233 Q CB -0.001 28.582 28.738 -0.259 0.000 0.918 233 Q HN 0.219 nan 8.270 nan 0.000 0.444 234 G N 2.144 110.892 108.800 -0.087 0.000 2.645 234 G HA2 -0.346 3.614 3.960 0.000 0.000 0.239 234 G HA3 -0.346 3.614 3.960 0.000 0.000 0.239 234 G C -0.527 174.337 174.900 -0.060 0.000 1.331 234 G CA -0.106 44.957 45.100 -0.061 0.000 0.890 234 G HN 0.424 nan 8.290 nan 0.000 0.572 235 N N 1.009 119.684 118.700 -0.042 0.000 3.178 235 N HA 0.333 5.073 4.740 0.000 0.000 0.300 235 N C 0.668 176.159 175.510 -0.032 0.000 1.242 235 N CA 0.332 53.364 53.050 -0.031 0.000 1.192 235 N CB -0.666 37.811 38.487 -0.017 0.000 1.463 235 N HN 0.603 nan 8.380 nan 0.000 0.539 236 I N -2.628 117.913 120.570 -0.049 0.000 3.264 236 I HA 0.481 4.651 4.170 0.000 0.000 0.309 236 I C -0.364 175.730 176.117 -0.037 0.000 1.099 236 I CA -1.142 60.127 61.300 -0.051 0.000 0.989 236 I CB 1.257 39.202 38.000 -0.091 0.000 1.250 236 I HN -0.139 nan 8.210 nan 0.000 0.478 237 D N 2.089 122.473 120.400 -0.027 0.000 2.396 237 D HA 0.335 4.976 4.640 0.000 0.000 0.225 237 D C 0.685 176.976 176.300 -0.015 0.000 1.121 237 D CA -0.385 53.630 54.000 0.025 0.000 0.853 237 D CB 1.154 41.987 40.800 0.054 0.000 1.043 237 D HN 0.602 nan 8.370 nan 0.000 0.500 238 M N 2.649 122.215 119.600 -0.056 0.000 2.435 238 M HA -0.160 4.320 4.480 0.000 0.000 0.262 238 M C 0.600 176.741 176.300 -0.266 0.000 1.065 238 M CA 1.091 56.265 55.300 -0.209 0.000 1.076 238 M CB -0.149 32.263 32.600 -0.314 0.000 1.403 238 M HN 0.441 nan 8.290 nan 0.000 0.454 239 Y N -1.016 119.262 120.300 -0.037 0.000 2.500 239 Y HA 0.200 4.750 4.550 0.000 0.000 0.270 239 Y C 0.962 176.847 175.900 -0.025 0.000 1.134 239 Y CA -0.026 58.058 58.100 -0.027 0.000 1.293 239 Y CB 0.547 38.993 38.460 -0.023 0.000 1.063 239 Y HN 0.054 nan 8.280 nan 0.000 0.534 240 S N -0.169 115.581 115.700 0.084 0.000 2.387 240 S HA 0.252 4.722 4.470 0.000 0.000 0.211 240 S C 0.429 174.986 174.600 -0.071 0.000 1.055 240 S CA -0.476 57.745 58.200 0.036 0.000 1.133 240 S CB -0.398 62.848 63.200 0.077 0.000 1.235 240 S HN 0.306 nan 8.310 nan 0.000 0.425 241 L N 2.704 123.791 121.223 -0.226 0.000 2.129 241 L HA -0.085 4.255 4.340 0.000 0.000 0.212 241 L C 0.710 177.201 176.870 -0.632 0.000 1.087 241 L CA 1.508 56.026 54.840 -0.538 0.000 0.757 241 L CB -0.318 41.193 42.059 -0.915 0.000 0.896 241 L HN 0.724 nan 8.230 nan 0.000 0.434 242 Y N -1.174 119.153 120.300 0.045 0.000 2.681 242 Y HA 0.177 4.727 4.550 0.000 0.000 0.267 242 Y C 0.898 176.816 175.900 0.029 0.000 1.166 242 Y CA -0.789 57.331 58.100 0.033 0.000 1.209 242 Y CB -0.164 38.316 38.460 0.034 0.000 1.161 242 Y HN 0.013 nan 8.280 nan 0.000 0.534 243 T N -2.207 112.407 114.554 0.100 0.000 2.924 243 T HA 0.637 4.987 4.350 0.000 0.000 0.291 243 T C -2.901 171.827 174.700 0.048 0.000 1.045 243 T CA -2.528 59.619 62.100 0.079 0.000 1.015 243 T CB 2.289 71.199 68.868 0.070 0.000 1.103 243 T HN -0.241 nan 8.240 nan 0.000 0.496 244 P HA 0.394 nan 4.420 nan 0.000 0.274 244 P C -0.351 176.965 177.300 0.027 0.000 1.231 244 P CA -0.598 62.521 63.100 0.031 0.000 0.790 244 P CB 0.419 32.136 31.700 0.029 0.000 0.951 245 V N 1.094 121.020 119.914 0.021 0.000 3.003 245 V HA 0.117 4.237 4.120 0.000 0.000 0.305 245 V C 1.004 177.108 176.094 0.018 0.000 1.078 245 V CA -0.668 61.645 62.300 0.020 0.000 1.083 245 V CB 0.920 32.751 31.823 0.014 0.000 1.039 245 V HN 0.805 nan 8.190 nan 0.000 0.481 246 C N 5.143 124.453 119.300 0.017 0.000 2.536 246 C HA 0.578 5.038 4.460 0.000 0.000 0.396 246 C C 0.364 175.359 174.990 0.009 0.000 1.279 246 C CA -0.586 58.440 59.018 0.013 0.000 2.148 246 C CB -0.732 27.015 27.740 0.010 0.000 2.584 246 C HN 1.090 nan 8.230 nan 0.000 0.579 247 N N 0.000 118.704 118.700 0.007 0.000 1.763 247 N HA 0.000 4.740 4.740 0.000 0.000 0.220 247 N CA 0.000 53.053 53.050 0.005 0.000 0.885 247 N CB 0.000 38.490 38.487 0.005 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667