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 1yde_1_O DATA FIRST_RESID 7 DATA SEQUENCE YAGKVVVVTG GGRGIGAGIV RAFVNSGARV VICDKDESGG RALEQELPGA DATA SEQUENCE VFILCDVTQE DDVKTLVSET IRRFGRLDCV VNNAGHHPPP QRPEETSAQG DATA SEQUENCE FRQLLELNLL GTYTLTKLAL PYLRKSQGNV INISSLVGAI GQAQAVPYVA DATA SEQUENCE TKGAVTAMTK ALALDESPYG VRVNCISPGN IWTPLWEELA ALMPDPRASI DATA SEQUENCE REGMLAQPLG RMGQPAEVGA AAVFLASEAN FCTGIELLVT GGAELGY 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.935 175.900 0.058 0.000 1.272 7 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 7 Y CB 0.000 38.517 38.460 0.094 0.000 1.050 8 A N 0.295 123.115 122.820 0.001 0.000 2.371 8 A HA 0.558 4.878 4.320 0.000 0.000 0.257 8 A C 1.426 178.934 177.584 -0.127 0.000 1.089 8 A CA 0.452 52.465 52.037 -0.039 0.000 0.794 8 A CB -0.195 18.803 19.000 -0.004 0.000 1.029 8 A HN 1.650 nan 8.150 nan 0.000 0.488 9 G N 0.908 109.643 108.800 -0.109 0.000 2.221 9 G HA2 -0.182 3.778 3.960 0.000 0.000 0.265 9 G HA3 -0.182 3.778 3.960 0.000 0.000 0.265 9 G C 0.017 174.806 174.900 -0.186 0.000 1.041 9 G CA 0.625 45.656 45.100 -0.114 0.000 0.807 9 G HN 0.689 nan 8.290 nan 0.000 0.502 10 K N -0.716 119.516 120.400 -0.279 0.000 2.281 10 K HA 0.728 5.048 4.320 0.000 0.000 0.242 10 K C -0.307 176.155 176.600 -0.229 0.000 0.971 10 K CA -0.881 55.200 56.287 -0.344 0.000 0.834 10 K CB 2.739 34.752 32.500 -0.812 0.000 1.181 10 K HN 0.102 nan 8.250 nan 0.000 0.435 11 V N 1.997 121.799 119.914 -0.187 0.000 2.409 11 V HA 0.359 4.479 4.120 0.000 0.000 0.291 11 V C -0.531 175.447 176.094 -0.193 0.000 1.020 11 V CA -0.881 61.290 62.300 -0.215 0.000 0.848 11 V CB 1.792 33.503 31.823 -0.187 0.000 0.990 11 V HN 0.409 nan 8.190 nan 0.000 0.430 12 V N 5.540 125.296 119.914 -0.264 0.000 2.540 12 V HA 0.501 4.621 4.120 0.000 0.000 0.302 12 V C -0.274 175.645 176.094 -0.290 0.000 1.035 12 V CA -0.722 61.366 62.300 -0.353 0.000 0.873 12 V CB 2.096 33.481 31.823 -0.731 0.000 0.992 12 V HN 0.552 nan 8.190 nan 0.000 0.428 13 V N 5.414 125.195 119.914 -0.221 0.000 2.370 13 V HA 0.455 4.575 4.120 0.000 0.000 0.283 13 V C -0.259 175.762 176.094 -0.122 0.000 1.023 13 V CA -0.411 61.804 62.300 -0.140 0.000 0.857 13 V CB 1.918 33.686 31.823 -0.091 0.000 0.985 13 V HN 0.652 nan 8.190 nan 0.000 0.443 14 V N 4.518 124.389 119.914 -0.071 0.000 2.350 14 V HA 0.394 4.514 4.120 0.000 0.000 0.285 14 V C 0.463 176.575 176.094 0.030 0.000 1.014 14 V CA -0.608 61.688 62.300 -0.007 0.000 0.831 14 V CB 1.724 33.569 31.823 0.037 0.000 1.000 14 V HN 0.980 nan 8.190 nan 0.000 0.433 15 T N 0.887 115.463 114.554 0.036 0.000 2.904 15 T HA 0.513 4.863 4.350 0.000 0.000 0.290 15 T C 1.155 175.899 174.700 0.073 0.000 1.018 15 T CA 0.388 62.519 62.100 0.051 0.000 1.075 15 T CB 1.335 70.228 68.868 0.042 0.000 0.986 15 T HN 1.903 nan 8.240 nan 0.000 0.523 16 G N 1.135 109.986 108.800 0.085 0.000 2.305 16 G HA2 -0.156 3.804 3.960 0.000 0.000 0.287 16 G HA3 -0.156 3.804 3.960 0.000 0.000 0.287 16 G C 0.812 175.767 174.900 0.091 0.000 1.036 16 G CA 0.167 45.321 45.100 0.091 0.000 0.887 16 G HN 1.470 nan 8.290 nan 0.000 0.505 17 G N -0.641 108.220 108.800 0.101 0.000 2.985 17 G HA2 0.374 4.334 3.960 0.000 0.000 0.209 17 G HA3 0.374 4.334 3.960 0.000 0.000 0.209 17 G C 1.453 176.404 174.900 0.084 0.000 1.165 17 G CA 0.957 46.116 45.100 0.098 0.000 0.776 17 G HN 1.097 nan 8.290 nan 0.000 0.541 18 G N -0.406 108.438 108.800 0.073 0.000 2.484 18 G HA2 0.375 4.335 3.960 0.000 0.000 0.218 18 G HA3 0.375 4.335 3.960 0.000 0.000 0.218 18 G C 0.781 175.683 174.900 0.003 0.000 1.130 18 G CA 1.234 46.344 45.100 0.016 0.000 0.784 18 G HN 0.833 nan 8.290 nan 0.000 0.543 19 R N -2.254 118.261 120.500 0.025 0.000 2.756 19 R HA 0.716 5.056 4.340 0.000 0.000 0.273 19 R C 1.008 177.328 176.300 0.033 0.000 1.030 19 R CA 0.454 56.566 56.100 0.020 0.000 0.887 19 R CB -0.378 29.922 30.300 0.001 0.000 1.274 19 R HN 1.758 nan 8.270 nan 0.000 0.461 20 G N 0.104 108.918 108.800 0.023 0.000 2.611 20 G HA2 -0.282 3.678 3.960 0.000 0.000 0.301 20 G HA3 -0.282 3.678 3.960 0.000 0.000 0.301 20 G C 1.301 176.232 174.900 0.051 0.000 1.233 20 G CA 1.068 46.180 45.100 0.020 0.000 0.993 20 G HN 1.455 nan 8.290 nan 0.000 0.553 21 I N 1.679 122.281 120.570 0.053 0.000 2.151 21 I HA -0.145 4.025 4.170 0.000 0.000 0.243 21 I C 3.119 179.282 176.117 0.076 0.000 1.080 21 I CA 2.114 63.454 61.300 0.066 0.000 1.339 21 I CB -0.778 37.263 38.000 0.068 0.000 1.039 21 I HN 0.644 nan 8.210 nan 0.000 0.409 22 G N 0.253 109.100 108.800 0.079 0.000 2.418 22 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 22 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 22 G C 1.834 176.790 174.900 0.093 0.000 1.158 22 G CA 0.791 45.945 45.100 0.090 0.000 0.771 22 G HN 0.509 nan 8.290 nan 0.000 0.545 23 A N 0.782 123.648 122.820 0.078 0.000 1.969 23 A HA 0.196 4.516 4.320 0.000 0.000 0.218 23 A C 2.660 180.293 177.584 0.081 0.000 1.169 23 A CA 1.937 54.019 52.037 0.075 0.000 0.635 23 A CB -0.862 18.173 19.000 0.058 0.000 0.810 23 A HN 0.493 nan 8.150 nan 0.000 0.445 24 G N 0.029 108.876 108.800 0.080 0.000 2.408 24 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 24 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 24 G C 1.500 176.440 174.900 0.067 0.000 1.150 24 G CA 1.095 46.237 45.100 0.070 0.000 0.776 24 G HN 0.480 nan 8.290 nan 0.000 0.542 25 I N 0.246 120.873 120.570 0.094 0.000 2.202 25 I HA -0.135 4.035 4.170 0.000 0.000 0.242 25 I C 2.783 179.045 176.117 0.240 0.000 1.091 25 I CA 0.413 61.795 61.300 0.137 0.000 1.368 25 I CB -0.308 37.803 38.000 0.184 0.000 1.058 25 I HN 0.009 nan 8.210 nan 0.000 0.410 26 V N 0.994 121.033 119.914 0.208 0.000 2.252 26 V HA -0.333 3.788 4.120 0.000 0.000 0.249 26 V C 2.593 178.796 176.094 0.180 0.000 1.056 26 V CA 2.060 64.481 62.300 0.203 0.000 1.022 26 V CB -0.799 31.100 31.823 0.125 0.000 0.641 26 V HN 0.376 nan 8.190 nan 0.000 0.445 27 R N -0.004 120.566 120.500 0.117 0.000 2.081 27 R HA -0.114 4.226 4.340 0.000 0.000 0.235 27 R C 2.446 178.788 176.300 0.070 0.000 1.131 27 R CA 1.480 57.631 56.100 0.084 0.000 0.960 27 R CB -0.688 29.648 30.300 0.060 0.000 0.856 27 R HN 0.546 nan 8.270 nan 0.000 0.436 28 A N 0.549 123.390 122.820 0.036 0.000 1.908 28 A HA -0.173 4.147 4.320 0.000 0.000 0.218 28 A C 1.895 179.441 177.584 -0.063 0.000 1.181 28 A CA 1.315 53.319 52.037 -0.054 0.000 0.627 28 A CB -0.585 18.325 19.000 -0.150 0.000 0.818 28 A HN 0.215 nan 8.150 nan 0.000 0.445 29 F N 0.128 120.096 119.950 0.030 0.000 2.163 29 F HA -0.133 4.394 4.527 0.000 0.000 0.297 29 F C 2.556 178.396 175.800 0.067 0.000 1.094 29 F CA 1.626 59.658 58.000 0.053 0.000 1.290 29 F CB -0.521 38.512 39.000 0.054 0.000 1.017 29 F HN 0.147 nan 8.300 nan 0.000 0.483 30 V N -1.475 118.580 119.914 0.234 0.000 2.407 30 V HA -0.241 3.879 4.120 0.000 0.000 0.248 30 V C 1.991 178.149 176.094 0.106 0.000 1.055 30 V CA 2.020 64.403 62.300 0.139 0.000 1.049 30 V CB -0.994 30.885 31.823 0.093 0.000 0.662 30 V HN 0.274 nan 8.190 nan 0.000 0.455 31 N N 1.201 119.952 118.700 0.085 0.000 2.289 31 N HA -0.085 4.655 4.740 0.000 0.000 0.184 31 N C 1.924 177.474 175.510 0.067 0.000 1.016 31 N CA 1.741 54.825 53.050 0.057 0.000 0.872 31 N CB -0.398 38.107 38.487 0.029 0.000 0.973 31 N HN 0.583 nan 8.380 nan 0.000 0.433 32 S N -0.671 115.088 115.700 0.098 0.000 2.555 32 S HA 0.136 4.606 4.470 0.000 0.000 0.230 32 S C 1.507 176.208 174.600 0.168 0.000 0.978 32 S CA 0.720 59.004 58.200 0.141 0.000 0.934 32 S CB 0.079 63.397 63.200 0.198 0.000 0.766 32 S HN 0.600 nan 8.310 nan 0.000 0.533 33 G N 0.845 109.725 108.800 0.133 0.000 2.176 33 G HA2 -0.143 3.817 3.960 0.000 0.000 0.232 33 G HA3 -0.143 3.817 3.960 0.000 0.000 0.232 33 G C 0.133 175.077 174.900 0.073 0.000 0.986 33 G CA -0.130 45.023 45.100 0.088 0.000 0.643 33 G HN 0.833 nan 8.290 nan 0.000 0.522 34 A N -0.261 122.643 122.820 0.141 0.000 2.322 34 A HA 0.794 5.114 4.320 0.000 0.000 0.269 34 A C 0.642 178.221 177.584 -0.009 0.000 1.094 34 A CA 0.327 52.410 52.037 0.076 0.000 0.807 34 A CB 0.506 19.661 19.000 0.258 0.000 1.047 34 A HN 1.030 nan 8.150 nan 0.000 0.487 35 R N 1.060 121.484 120.500 -0.127 0.000 2.298 35 R HA 0.465 4.805 4.340 0.000 0.000 0.310 35 R C -1.342 174.789 176.300 -0.281 0.000 1.068 35 R CA 0.128 56.079 56.100 -0.249 0.000 0.957 35 R CB 0.103 30.132 30.300 -0.451 0.000 1.003 35 R HN 0.385 nan 8.270 nan 0.000 0.454 36 V N 5.492 125.277 119.914 -0.215 0.000 2.448 36 V HA 0.386 4.506 4.120 0.000 0.000 0.295 36 V C -0.508 175.492 176.094 -0.156 0.000 1.025 36 V CA -0.999 61.198 62.300 -0.172 0.000 0.859 36 V CB 1.908 33.702 31.823 -0.048 0.000 0.988 36 V HN 0.529 nan 8.190 nan 0.000 0.431 37 V N 6.306 126.127 119.914 -0.155 0.000 2.333 37 V HA 0.393 4.513 4.120 0.000 0.000 0.274 37 V C 0.150 176.237 176.094 -0.011 0.000 1.028 37 V CA -0.282 61.980 62.300 -0.064 0.000 0.851 37 V CB 1.218 33.006 31.823 -0.057 0.000 1.000 37 V HN 0.682 nan 8.190 nan 0.000 0.456 38 I N 5.163 125.775 120.570 0.069 0.000 2.436 38 I HA 0.170 4.340 4.170 0.000 0.000 0.289 38 I C 0.366 176.560 176.117 0.128 0.000 1.083 38 I CA 0.266 61.653 61.300 0.146 0.000 1.372 38 I CB 0.534 38.699 38.000 0.275 0.000 1.408 38 I HN 0.646 nan 8.210 nan 0.000 0.516 39 C N 7.111 126.460 119.300 0.081 0.000 2.271 39 C HA 0.650 5.110 4.460 0.000 0.000 0.323 39 C C -0.688 174.365 174.990 0.105 0.000 1.245 39 C CA 0.023 59.057 59.018 0.027 0.000 1.548 39 C CB -0.088 27.647 27.740 -0.008 0.000 2.214 39 C HN 0.836 nan 8.230 nan 0.000 0.477 40 D N 2.528 123.025 120.400 0.161 0.000 2.648 40 D HA 0.225 4.865 4.640 0.000 0.000 0.244 40 D C 0.095 176.534 176.300 0.232 0.000 1.244 40 D CA -0.426 53.701 54.000 0.212 0.000 0.772 40 D CB 1.612 42.576 40.800 0.274 0.000 1.379 40 D HN 0.691 nan 8.370 nan 0.000 0.428 41 K N 0.168 120.661 120.400 0.154 0.000 2.418 41 K HA 0.065 4.385 4.320 0.000 0.000 0.195 41 K C 0.268 176.958 176.600 0.149 0.000 1.035 41 K CA 0.159 56.529 56.287 0.137 0.000 1.003 41 K CB 0.293 32.836 32.500 0.072 0.000 0.793 41 K HN 0.035 nan 8.250 nan 0.000 0.494 42 D N 3.247 123.727 120.400 0.133 0.000 2.508 42 D HA -0.031 4.609 4.640 0.000 0.000 0.224 42 D C 0.878 177.150 176.300 -0.048 0.000 1.171 42 D CA -0.265 53.761 54.000 0.045 0.000 1.006 42 D CB 0.559 41.368 40.800 0.016 0.000 1.073 42 D HN 0.430 nan 8.370 nan 0.000 0.513 43 E N 1.044 121.230 120.200 -0.025 0.000 2.152 43 E HA -0.174 4.176 4.350 0.000 0.000 0.192 43 E C 1.507 177.874 176.600 -0.389 0.000 0.983 43 E CA 0.495 56.727 56.400 -0.280 0.000 0.818 43 E CB -0.084 29.695 29.700 0.132 0.000 0.758 43 E HN 0.270 nan 8.360 nan 0.000 0.467 44 S N 0.661 116.251 115.700 -0.184 0.000 2.359 44 S HA -0.108 4.362 4.470 0.000 0.000 0.224 44 S C 2.096 176.590 174.600 -0.177 0.000 1.035 44 S CA 1.693 59.806 58.200 -0.145 0.000 1.018 44 S CB -0.786 62.369 63.200 -0.076 0.000 0.876 44 S HN 0.498 nan 8.310 nan 0.000 0.448 45 G N 0.098 108.795 108.800 -0.172 0.000 2.404 45 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 45 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 45 G C 1.511 176.275 174.900 -0.228 0.000 1.174 45 G CA 0.795 45.808 45.100 -0.145 0.000 0.780 45 G HN 0.634 nan 8.290 nan 0.000 0.537 46 G N 0.408 108.947 108.800 -0.436 0.000 2.418 46 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 46 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 46 G C 1.927 176.467 174.900 -0.601 0.000 1.158 46 G CA 0.608 45.331 45.100 -0.629 0.000 0.771 46 G HN 0.376 nan 8.290 nan 0.000 0.545 47 R N 0.432 120.510 120.500 -0.704 0.000 2.115 47 R HA 0.047 4.387 4.340 0.000 0.000 0.230 47 R C 2.969 179.188 176.300 -0.134 0.000 1.111 47 R CA 1.034 56.956 56.100 -0.298 0.000 0.976 47 R CB -0.339 29.834 30.300 -0.211 0.000 0.870 47 R HN 0.371 nan 8.270 nan 0.000 0.445 48 A N 1.132 123.869 122.820 -0.138 0.000 1.898 48 A HA -0.130 4.190 4.320 0.000 0.000 0.216 48 A C 2.084 179.646 177.584 -0.038 0.000 1.181 48 A CA 0.868 52.865 52.037 -0.067 0.000 0.620 48 A CB -0.387 18.577 19.000 -0.061 0.000 0.819 48 A HN 0.141 nan 8.150 nan 0.000 0.442 49 L N 0.206 121.401 121.223 -0.046 0.000 2.017 49 L HA -0.182 4.158 4.340 0.000 0.000 0.208 49 L C 2.474 179.355 176.870 0.018 0.000 1.073 49 L CA 2.531 57.368 54.840 -0.005 0.000 0.745 49 L CB -0.586 41.474 42.059 0.002 0.000 0.894 49 L HN 0.673 nan 8.230 nan 0.000 0.432 50 E N -1.167 119.045 120.200 0.021 0.000 2.085 50 E HA -0.345 4.005 4.350 0.000 0.000 0.194 50 E C 2.150 178.777 176.600 0.046 0.000 0.994 50 E CA 1.551 57.986 56.400 0.059 0.000 0.801 50 E CB -0.136 29.628 29.700 0.105 0.000 0.743 50 E HN 0.535 nan 8.360 nan 0.000 0.453 51 Q N 0.826 120.641 119.800 0.025 0.000 2.124 51 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 51 Q C 1.925 177.939 176.000 0.023 0.000 0.977 51 Q CA 2.257 58.074 55.803 0.023 0.000 0.850 51 Q CB -0.085 28.659 28.738 0.010 0.000 0.901 51 Q HN 0.585 nan 8.270 nan 0.000 0.429 52 E N -0.859 119.354 120.200 0.021 0.000 2.122 52 E HA -0.042 4.308 4.350 0.000 0.000 0.190 52 E C -0.243 176.374 176.600 0.029 0.000 0.977 52 E CA 0.328 56.741 56.400 0.023 0.000 0.820 52 E CB 0.034 29.745 29.700 0.020 0.000 0.770 52 E HN 0.315 nan 8.360 nan 0.000 0.462 53 L N 2.094 123.338 121.223 0.035 0.000 2.264 53 L HA 0.318 4.658 4.340 0.000 0.000 0.287 53 L C -1.956 174.940 176.870 0.043 0.000 1.039 53 L CA -2.084 52.780 54.840 0.040 0.000 0.829 53 L CB 1.441 43.528 42.059 0.046 0.000 1.211 53 L HN -0.052 nan 8.230 nan 0.000 0.427 54 P HA -0.138 nan 4.420 nan 0.000 0.218 54 P C 1.489 178.815 177.300 0.043 0.000 1.148 54 P CA 0.936 64.062 63.100 0.043 0.000 0.822 54 P CB 0.305 32.027 31.700 0.037 0.000 0.784 55 G N -1.208 107.614 108.800 0.036 0.000 2.679 55 G HA2 0.175 4.135 3.960 0.000 0.000 0.212 55 G HA3 0.175 4.135 3.960 0.000 0.000 0.212 55 G C 0.482 175.385 174.900 0.005 0.000 1.137 55 G CA 0.412 45.524 45.100 0.021 0.000 0.787 55 G HN 0.464 nan 8.290 nan 0.000 0.534 56 A N -0.429 122.409 122.820 0.031 0.000 2.337 56 A HA 0.767 5.087 4.320 0.000 0.000 0.329 56 A C -1.090 176.536 177.584 0.071 0.000 1.146 56 A CA -0.443 51.616 52.037 0.036 0.000 0.800 56 A CB 2.217 21.251 19.000 0.057 0.000 1.220 56 A HN 0.208 nan 8.150 nan 0.000 0.472 57 V N 1.715 121.680 119.914 0.084 0.000 2.789 57 V HA 0.493 4.613 4.120 0.000 0.000 0.311 57 V C -1.253 174.952 176.094 0.186 0.000 1.073 57 V CA -0.428 61.959 62.300 0.145 0.000 0.921 57 V CB 1.867 33.804 31.823 0.190 0.000 1.009 57 V HN 0.841 nan 8.190 nan 0.000 0.426 58 F N 5.683 125.660 119.950 0.046 0.000 2.415 58 F HA 0.727 5.254 4.527 0.000 0.000 0.348 58 F C -0.474 175.347 175.800 0.035 0.000 1.119 58 F CA -0.879 57.142 58.000 0.034 0.000 1.069 58 F CB 0.925 39.941 39.000 0.027 0.000 1.124 58 F HN 0.313 nan 8.300 nan 0.000 0.472 59 I N 7.715 127.858 120.570 -0.711 0.000 2.410 59 I HA 0.207 4.377 4.170 0.000 0.000 0.286 59 I C -0.999 174.533 176.117 -0.975 0.000 1.009 59 I CA -1.211 59.678 61.300 -0.686 0.000 1.111 59 I CB 1.719 39.555 38.000 -0.273 0.000 1.262 59 I HN 0.473 nan 8.210 nan 0.000 0.443 60 L N 7.564 128.238 121.223 -0.915 0.000 2.534 60 L HA 0.196 4.537 4.340 0.000 0.000 0.271 60 L C -0.517 176.218 176.870 -0.224 0.000 1.178 60 L CA 0.724 55.278 54.840 -0.477 0.000 0.907 60 L CB 0.388 42.346 42.059 -0.169 0.000 1.164 60 L HN 0.793 nan 8.230 nan 0.000 0.482 61 C N 5.347 124.576 119.300 -0.118 0.000 2.832 61 C HA 0.355 4.815 4.460 0.000 0.000 0.383 61 C C -1.104 173.882 174.990 -0.006 0.000 1.046 61 C CA -0.972 58.008 59.018 -0.063 0.000 1.242 61 C CB 1.012 28.703 27.740 -0.081 0.000 1.693 61 C HN 0.872 nan 8.230 nan 0.000 0.497 62 D N 3.196 123.596 120.400 0.001 0.000 2.359 62 D HA 0.249 4.889 4.640 0.000 0.000 0.230 62 D C 1.288 177.596 176.300 0.014 0.000 1.118 62 D CA -0.086 53.924 54.000 0.017 0.000 0.844 62 D CB 1.839 42.650 40.800 0.018 0.000 1.059 62 D HN 0.668 nan 8.370 nan 0.000 0.493 63 V N 2.163 122.091 119.914 0.023 0.000 2.913 63 V HA -0.119 4.001 4.120 0.000 0.000 0.260 63 V C 1.764 177.877 176.094 0.031 0.000 1.098 63 V CA 1.946 64.260 62.300 0.023 0.000 1.121 63 V CB -1.326 30.516 31.823 0.033 0.000 0.714 63 V HN 0.660 nan 8.190 nan 0.000 0.487 64 T N -3.124 111.451 114.554 0.035 0.000 3.113 64 T HA 0.091 4.441 4.350 0.000 0.000 0.256 64 T C 0.841 175.559 174.700 0.030 0.000 1.131 64 T CA 0.413 62.536 62.100 0.039 0.000 1.074 64 T CB -0.211 68.680 68.868 0.040 0.000 0.944 64 T HN 0.487 nan 8.240 nan 0.000 0.516 65 Q N 1.180 120.992 119.800 0.020 0.000 2.400 65 Q HA 0.362 4.702 4.340 0.000 0.000 0.255 65 Q C 0.925 176.929 176.000 0.007 0.000 1.008 65 Q CA -0.324 55.487 55.803 0.013 0.000 0.841 65 Q CB 1.483 30.226 28.738 0.007 0.000 1.220 65 Q HN 0.342 nan 8.270 nan 0.000 0.474 66 E N 2.223 122.429 120.200 0.009 0.000 2.085 66 E HA -0.228 4.122 4.350 0.000 0.000 0.194 66 E C 0.109 176.705 176.600 -0.007 0.000 0.994 66 E CA 1.270 57.672 56.400 0.002 0.000 0.801 66 E CB 0.510 30.215 29.700 0.009 0.000 0.743 66 E HN 0.665 nan 8.360 nan 0.000 0.453 67 D N 0.394 120.790 120.400 -0.006 0.000 2.224 67 D HA -0.109 4.531 4.640 0.000 0.000 0.205 67 D C 1.364 177.652 176.300 -0.019 0.000 0.965 67 D CA 0.676 54.669 54.000 -0.012 0.000 0.852 67 D CB -0.214 40.580 40.800 -0.009 0.000 0.947 67 D HN 0.146 nan 8.370 nan 0.000 0.494 68 D N -0.439 119.950 120.400 -0.018 0.000 2.144 68 D HA -0.097 4.543 4.640 0.000 0.000 0.199 68 D C 2.182 178.461 176.300 -0.035 0.000 0.984 68 D CA 0.475 54.458 54.000 -0.028 0.000 0.834 68 D CB -0.082 40.705 40.800 -0.022 0.000 0.955 68 D HN 0.085 nan 8.370 nan 0.000 0.465 69 V N 0.794 120.692 119.914 -0.028 0.000 2.379 69 V HA -0.174 3.946 4.120 0.000 0.000 0.245 69 V C 2.271 178.342 176.094 -0.037 0.000 1.044 69 V CA 1.292 63.573 62.300 -0.033 0.000 1.036 69 V CB -0.334 31.472 31.823 -0.028 0.000 0.664 69 V HN 0.150 nan 8.190 nan 0.000 0.453 70 K N 0.128 120.510 120.400 -0.031 0.000 2.032 70 K HA -0.187 4.133 4.320 0.000 0.000 0.209 70 K C 2.248 178.825 176.600 -0.038 0.000 1.048 70 K CA 2.054 58.325 56.287 -0.027 0.000 0.927 70 K CB -0.539 31.950 32.500 -0.019 0.000 0.712 70 K HN 0.477 nan 8.250 nan 0.000 0.441 71 T N 2.203 116.732 114.554 -0.041 0.000 2.746 71 T HA -0.154 4.196 4.350 0.000 0.000 0.267 71 T C 1.812 176.473 174.700 -0.065 0.000 1.039 71 T CA 1.256 63.326 62.100 -0.051 0.000 1.142 71 T CB -0.269 68.569 68.868 -0.050 0.000 0.866 71 T HN 0.158 nan 8.240 nan 0.000 0.444 72 L N 1.440 122.623 121.223 -0.067 0.000 1.989 72 L HA -0.084 4.256 4.340 0.000 0.000 0.211 72 L C 2.410 179.233 176.870 -0.078 0.000 1.071 72 L CA 1.687 56.482 54.840 -0.074 0.000 0.749 72 L CB -0.770 41.247 42.059 -0.070 0.000 0.890 72 L HN 0.073 nan 8.230 nan 0.000 0.431 73 V N -0.800 119.063 119.914 -0.084 0.000 2.343 73 V HA -0.251 3.869 4.120 0.000 0.000 0.247 73 V C 2.654 178.640 176.094 -0.181 0.000 1.051 73 V CA 1.845 64.068 62.300 -0.128 0.000 1.036 73 V CB -0.722 31.039 31.823 -0.103 0.000 0.654 73 V HN 0.534 nan 8.190 nan 0.000 0.451 74 S N -0.714 114.910 115.700 -0.128 0.000 2.359 74 S HA -0.211 4.259 4.470 0.000 0.000 0.224 74 S C 2.059 176.585 174.600 -0.124 0.000 1.035 74 S CA 1.433 59.560 58.200 -0.121 0.000 1.018 74 S CB -0.299 62.859 63.200 -0.070 0.000 0.876 74 S HN 0.574 nan 8.310 nan 0.000 0.448 75 E N 0.723 120.861 120.200 -0.103 0.000 2.077 75 E HA -0.081 4.270 4.350 0.000 0.000 0.193 75 E C 2.289 178.829 176.600 -0.101 0.000 0.989 75 E CA 1.250 57.588 56.400 -0.103 0.000 0.800 75 E CB -0.797 28.852 29.700 -0.086 0.000 0.746 75 E HN 0.504 nan 8.360 nan 0.000 0.452 76 T N 1.817 116.340 114.554 -0.052 0.000 2.746 76 T HA -0.093 4.257 4.350 0.000 0.000 0.267 76 T C 1.958 176.671 174.700 0.021 0.000 1.039 76 T CA 0.772 62.917 62.100 0.076 0.000 1.142 76 T CB -0.005 68.880 68.868 0.029 0.000 0.866 76 T HN 0.039 nan 8.240 nan 0.000 0.444 77 I N 2.279 122.761 120.570 -0.148 0.000 2.202 77 I HA -0.106 4.064 4.170 0.000 0.000 0.242 77 I C 2.676 178.715 176.117 -0.129 0.000 1.091 77 I CA 1.422 62.607 61.300 -0.191 0.000 1.368 77 I CB -1.120 36.630 38.000 -0.416 0.000 1.058 77 I HN 0.366 nan 8.210 nan 0.000 0.410 78 R N 1.044 121.459 120.500 -0.141 0.000 2.120 78 R HA -0.106 4.235 4.340 0.000 0.000 0.234 78 R C 2.219 178.401 176.300 -0.197 0.000 1.123 78 R CA 1.235 57.256 56.100 -0.132 0.000 0.975 78 R CB -0.449 29.784 30.300 -0.112 0.000 0.866 78 R HN 0.246 nan 8.270 nan 0.000 0.446 79 R N -0.686 119.625 120.500 -0.314 0.000 2.066 79 R HA 0.074 4.414 4.340 0.000 0.000 0.224 79 R C 1.149 177.025 176.300 -0.706 0.000 1.122 79 R CA 1.376 57.101 56.100 -0.626 0.000 0.974 79 R CB -0.010 29.670 30.300 -1.033 0.000 0.871 79 R HN 0.279 nan 8.270 nan 0.000 0.435 80 F N -1.623 118.288 119.950 -0.065 0.000 2.724 80 F HA 0.358 4.885 4.527 0.000 0.000 0.306 80 F C 1.466 177.234 175.800 -0.054 0.000 1.100 80 F CA 0.355 58.321 58.000 -0.057 0.000 1.255 80 F CB 0.747 39.709 39.000 -0.063 0.000 1.072 80 F HN 0.193 nan 8.300 nan 0.000 0.589 81 G N 1.415 110.247 108.800 0.053 0.000 2.184 81 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 81 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 81 G C 0.384 175.309 174.900 0.042 0.000 0.975 81 G CA 0.428 45.544 45.100 0.028 0.000 0.642 81 G HN 0.563 nan 8.290 nan 0.000 0.536 82 R N -2.041 118.488 120.500 0.048 0.000 2.728 82 R HA 0.783 5.124 4.340 0.000 0.000 0.274 82 R C -2.204 174.099 176.300 0.006 0.000 1.030 82 R CA -1.181 54.941 56.100 0.038 0.000 0.876 82 R CB 1.061 31.381 30.300 0.033 0.000 1.259 82 R HN 0.740 nan 8.270 nan 0.000 0.468 83 L N 1.459 122.691 121.223 0.015 0.000 2.528 83 L HA 0.417 4.758 4.340 0.000 0.000 0.267 83 L C -0.824 176.055 176.870 0.015 0.000 0.961 83 L CA -0.057 54.777 54.840 -0.009 0.000 0.866 83 L CB 2.091 44.138 42.059 -0.020 0.000 1.248 83 L HN 0.846 nan 8.230 nan 0.000 0.404 84 D N 2.365 122.758 120.400 -0.012 0.000 2.379 84 D HA 0.145 4.785 4.640 0.000 0.000 0.218 84 D C -0.140 176.196 176.300 0.060 0.000 1.006 84 D CA 0.514 54.527 54.000 0.022 0.000 0.893 84 D CB 1.016 41.808 40.800 -0.013 0.000 1.019 84 D HN 0.410 nan 8.370 nan 0.000 0.503 85 C N 1.129 120.436 119.300 0.011 0.000 2.891 85 C HA 0.511 4.971 4.460 0.000 0.000 0.342 85 C C -1.329 173.617 174.990 -0.074 0.000 1.126 85 C CA -0.463 58.554 59.018 -0.001 0.000 1.322 85 C CB 0.974 28.728 27.740 0.022 0.000 1.763 85 C HN -0.094 nan 8.230 nan 0.000 0.491 86 V N 6.191 126.083 119.914 -0.036 0.000 2.409 86 V HA 0.482 4.602 4.120 0.000 0.000 0.291 86 V C -0.266 175.819 176.094 -0.015 0.000 1.020 86 V CA -0.361 61.914 62.300 -0.042 0.000 0.848 86 V CB 1.763 33.575 31.823 -0.019 0.000 0.990 86 V HN 0.726 nan 8.190 nan 0.000 0.430 87 V N 5.405 125.306 119.914 -0.021 0.000 2.311 87 V HA 0.373 4.493 4.120 0.000 0.000 0.275 87 V C 0.199 176.316 176.094 0.039 0.000 1.022 87 V CA -0.750 61.573 62.300 0.039 0.000 0.830 87 V CB 1.248 33.127 31.823 0.093 0.000 1.012 87 V HN 0.793 nan 8.190 nan 0.000 0.452 88 N N 4.214 122.941 118.700 0.044 0.000 2.602 88 N HA 0.127 4.868 4.740 0.000 0.000 0.238 88 N C 0.646 176.192 175.510 0.060 0.000 1.084 88 N CA 0.057 53.135 53.050 0.046 0.000 0.952 88 N CB 0.933 39.444 38.487 0.041 0.000 1.244 88 N HN 0.704 nan 8.380 nan 0.000 0.512 89 N N 1.133 119.874 118.700 0.069 0.000 2.273 89 N HA 0.075 4.815 4.740 0.000 0.000 0.192 89 N C 0.082 175.646 175.510 0.089 0.000 1.132 89 N CA -0.265 52.834 53.050 0.082 0.000 0.887 89 N CB 0.417 38.958 38.487 0.089 0.000 1.048 89 N HN 0.430 nan 8.380 nan 0.000 0.490 90 A N -0.046 122.824 122.820 0.083 0.000 2.561 90 A HA 0.513 4.833 4.320 0.000 0.000 0.234 90 A C 0.642 178.291 177.584 0.108 0.000 1.055 90 A CA 0.788 52.880 52.037 0.091 0.000 0.756 90 A CB -0.520 18.526 19.000 0.077 0.000 0.986 90 A HN 0.454 nan 8.150 nan 0.000 0.505 91 G N 0.314 109.197 108.800 0.139 0.000 2.368 91 G HA2 0.463 4.423 3.960 0.000 0.000 0.301 91 G HA3 0.463 4.423 3.960 0.000 0.000 0.301 91 G C -1.546 173.513 174.900 0.267 0.000 1.640 91 G CA -0.667 44.544 45.100 0.186 0.000 0.941 91 G HN 1.377 nan 8.290 nan 0.000 0.695 92 H N 0.777 119.953 119.070 0.176 0.000 2.529 92 H HA 0.651 5.207 4.556 0.000 0.000 0.348 92 H C -0.923 174.527 175.328 0.204 0.000 1.079 92 H CA -0.751 55.392 56.048 0.158 0.000 1.198 92 H CB 1.388 31.216 29.762 0.110 0.000 1.521 92 H HN 0.542 nan 8.280 nan 0.000 0.514 93 H N 6.906 125.769 119.070 -0.346 0.000 2.640 93 H HA 0.305 4.861 4.556 0.000 0.000 0.297 93 H C -2.439 172.358 175.328 -0.885 0.000 1.073 93 H CA -2.333 53.261 56.048 -0.757 0.000 1.305 93 H CB 0.607 29.904 29.762 -0.776 0.000 1.404 93 H HN 0.571 nan 8.280 nan 0.000 0.459 94 P HA 0.136 nan 4.420 nan 0.000 0.273 94 P C -2.442 174.819 177.300 -0.065 0.000 1.250 94 P CA -1.151 61.754 63.100 -0.324 0.000 0.793 94 P CB -0.032 31.582 31.700 -0.142 0.000 1.011 95 P HA 0.157 nan 4.420 nan 0.000 0.271 95 P C -2.473 174.818 177.300 -0.016 0.000 1.244 95 P CA -1.074 62.005 63.100 -0.035 0.000 0.793 95 P CB -1.325 30.366 31.700 -0.015 0.000 0.984 96 P HA 0.180 nan 4.420 nan 0.000 0.268 96 P C -0.658 176.636 177.300 -0.009 0.000 1.204 96 P CA 0.456 63.553 63.100 -0.005 0.000 0.768 96 P CB 0.340 32.032 31.700 -0.013 0.000 0.842 97 Q N 1.040 120.834 119.800 -0.010 0.000 2.289 97 Q HA 0.337 4.677 4.340 0.000 0.000 0.270 97 Q C -0.537 175.452 176.000 -0.020 0.000 1.038 97 Q CA -0.902 54.891 55.803 -0.017 0.000 0.812 97 Q CB 2.241 30.964 28.738 -0.026 0.000 1.300 97 Q HN 0.147 nan 8.270 nan 0.000 0.427 98 R N 1.319 121.810 120.500 -0.015 0.000 2.694 98 R HA 0.089 4.429 4.340 0.000 0.000 0.268 98 R C -1.778 174.509 176.300 -0.023 0.000 1.061 98 R CA -0.835 55.256 56.100 -0.015 0.000 1.133 98 R CB -0.616 29.679 30.300 -0.009 0.000 1.020 98 R HN 0.572 nan 8.270 nan 0.000 0.475 99 P HA -0.161 nan 4.420 nan 0.000 0.215 99 P C 0.725 178.014 177.300 -0.018 0.000 1.153 99 P CA 1.173 64.255 63.100 -0.030 0.000 0.853 99 P CB 0.096 31.783 31.700 -0.021 0.000 0.788 100 E N 0.081 120.276 120.200 -0.008 0.000 2.209 100 E HA -0.191 4.159 4.350 0.000 0.000 0.196 100 E C 1.360 177.960 176.600 -0.001 0.000 0.993 100 E CA 1.143 57.542 56.400 -0.001 0.000 0.819 100 E CB -0.852 28.848 29.700 0.001 0.000 0.745 100 E HN 0.510 nan 8.360 nan 0.000 0.477 101 E N 0.443 120.639 120.200 -0.006 0.000 2.481 101 E HA 0.045 4.395 4.350 0.000 0.000 0.198 101 E C 0.133 176.730 176.600 -0.006 0.000 1.027 101 E CA 0.295 56.693 56.400 -0.003 0.000 0.900 101 E CB 0.377 30.074 29.700 -0.005 0.000 0.993 101 E HN 0.253 nan 8.360 nan 0.000 0.482 102 T N -0.351 114.193 114.554 -0.016 0.000 2.874 102 T HA 0.414 4.764 4.350 0.000 0.000 0.281 102 T C 0.350 175.058 174.700 0.013 0.000 0.994 102 T CA -0.783 61.304 62.100 -0.021 0.000 1.015 102 T CB 1.676 70.497 68.868 -0.079 0.000 1.028 102 T HN 0.015 nan 8.240 nan 0.000 0.523 103 S N -0.214 115.508 115.700 0.037 0.000 2.599 103 S HA 0.696 5.167 4.470 0.000 0.000 0.294 103 S C 1.259 175.937 174.600 0.130 0.000 1.094 103 S CA -0.571 57.670 58.200 0.068 0.000 0.931 103 S CB 1.447 64.681 63.200 0.057 0.000 1.093 103 S HN 1.093 nan 8.310 nan 0.000 0.488 104 A N 1.180 124.084 122.820 0.139 0.000 1.933 104 A HA 0.081 4.402 4.320 0.000 0.000 0.218 104 A C 2.482 180.156 177.584 0.149 0.000 1.175 104 A CA 2.204 54.348 52.037 0.180 0.000 0.628 104 A CB -1.789 17.271 19.000 0.100 0.000 0.814 104 A HN 1.290 nan 8.150 nan 0.000 0.444 105 Q N -1.061 118.799 119.800 0.100 0.000 2.050 105 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 105 Q C 2.462 178.526 176.000 0.107 0.000 0.980 105 Q CA 2.295 58.146 55.803 0.080 0.000 0.840 105 Q CB -1.840 26.931 28.738 0.056 0.000 0.898 105 Q HN 0.857 nan 8.270 nan 0.000 0.424 106 G N -0.738 108.132 108.800 0.116 0.000 2.440 106 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 106 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 106 G C 1.498 176.513 174.900 0.191 0.000 1.154 106 G CA 0.949 46.123 45.100 0.122 0.000 0.767 106 G HN 0.615 nan 8.290 nan 0.000 0.552 107 F N 1.063 121.030 119.950 0.029 0.000 2.095 107 F HA -0.105 4.422 4.527 0.000 0.000 0.298 107 F C 3.129 178.941 175.800 0.020 0.000 1.104 107 F CA 1.105 59.118 58.000 0.023 0.000 1.232 107 F CB 0.079 39.087 39.000 0.013 0.000 0.987 107 F HN 0.043 nan 8.300 nan 0.000 0.475 108 R N 0.230 120.839 120.500 0.182 0.000 2.091 108 R HA -0.235 4.105 4.340 0.000 0.000 0.238 108 R C 2.272 178.618 176.300 0.076 0.000 1.136 108 R CA 2.059 58.182 56.100 0.038 0.000 0.959 108 R CB -0.668 29.635 30.300 0.005 0.000 0.856 108 R HN 0.566 nan 8.270 nan 0.000 0.437 109 Q N 0.264 120.127 119.800 0.104 0.000 2.119 109 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 109 Q C 1.995 178.067 176.000 0.120 0.000 0.972 109 Q CA 1.103 56.962 55.803 0.094 0.000 0.847 109 Q CB -0.292 28.496 28.738 0.083 0.000 0.903 109 Q HN 0.208 nan 8.270 nan 0.000 0.433 110 L N 0.877 122.198 121.223 0.164 0.000 2.093 110 L HA -0.041 4.299 4.340 0.000 0.000 0.208 110 L C 2.166 179.128 176.870 0.154 0.000 1.085 110 L CA 1.326 56.274 54.840 0.180 0.000 0.755 110 L CB -0.326 41.849 42.059 0.194 0.000 0.904 110 L HN 0.239 nan 8.230 nan 0.000 0.435 111 L N -0.951 120.363 121.223 0.152 0.000 2.083 111 L HA -0.211 4.129 4.340 0.000 0.000 0.209 111 L C 2.539 179.443 176.870 0.057 0.000 1.083 111 L CA 1.067 55.956 54.840 0.082 0.000 0.752 111 L CB -0.477 41.586 42.059 0.007 0.000 0.899 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 E N 0.337 120.573 120.200 0.060 0.000 2.058 112 E HA -0.243 4.107 4.350 0.000 0.000 0.194 112 E C 2.035 178.677 176.600 0.070 0.000 0.997 112 E CA 1.480 57.914 56.400 0.056 0.000 0.801 112 E CB -0.263 29.469 29.700 0.052 0.000 0.746 112 E HN 0.251 nan 8.360 nan 0.000 0.450 113 L N 0.407 121.680 121.223 0.085 0.000 2.007 113 L HA -0.102 4.238 4.340 0.000 0.000 0.205 113 L C 1.690 178.616 176.870 0.094 0.000 1.073 113 L CA 1.561 56.457 54.840 0.093 0.000 0.744 113 L CB -0.350 41.780 42.059 0.118 0.000 0.898 113 L HN 0.107 nan 8.230 nan 0.000 0.435 114 N N -1.223 117.535 118.700 0.096 0.000 2.354 114 N HA -0.070 4.670 4.740 0.000 0.000 0.179 114 N C 1.407 176.945 175.510 0.048 0.000 1.021 114 N CA 1.052 54.146 53.050 0.073 0.000 0.887 114 N CB 0.107 38.623 38.487 0.049 0.000 0.974 114 N HN 0.259 nan 8.380 nan 0.000 0.437 115 L N -0.409 120.844 121.223 0.050 0.000 2.541 115 L HA 0.333 4.673 4.340 0.000 0.000 0.187 115 L C 1.589 178.507 176.870 0.080 0.000 1.098 115 L CA 0.796 55.662 54.840 0.043 0.000 0.846 115 L CB -0.587 41.479 42.059 0.013 0.000 1.151 115 L HN -0.088 nan 8.230 nan 0.000 0.492 116 L N 0.019 121.289 121.223 0.079 0.000 2.291 116 L HA 0.028 4.368 4.340 0.000 0.000 0.214 116 L C 2.329 179.303 176.870 0.173 0.000 1.120 116 L CA 1.001 55.923 54.840 0.137 0.000 0.799 116 L CB -0.952 41.156 42.059 0.083 0.000 0.925 116 L HN 0.495 nan 8.230 nan 0.000 0.446 117 G N -0.677 108.188 108.800 0.109 0.000 2.402 117 G HA2 -0.213 3.748 3.960 0.000 0.000 0.216 117 G HA3 -0.213 3.748 3.960 0.000 0.000 0.216 117 G C 1.574 176.517 174.900 0.071 0.000 1.162 117 G CA 1.148 46.296 45.100 0.081 0.000 0.777 117 G HN 0.244 nan 8.290 nan 0.000 0.539 118 T N 0.039 114.643 114.554 0.083 0.000 2.720 118 T HA -0.198 4.152 4.350 0.000 0.000 0.268 118 T C 1.964 176.715 174.700 0.086 0.000 1.037 118 T CA 1.466 63.609 62.100 0.073 0.000 1.144 118 T CB -0.348 68.564 68.868 0.074 0.000 0.864 118 T HN 0.420 nan 8.240 nan 0.000 0.444 119 Y N 2.174 122.478 120.300 0.007 0.000 2.145 119 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 119 Y C 2.505 178.408 175.900 0.005 0.000 1.145 119 Y CA 1.681 59.783 58.100 0.004 0.000 1.148 119 Y CB -0.946 37.514 38.460 -0.000 0.000 0.981 119 Y HN 0.104 nan 8.280 nan 0.000 0.507 120 T N 1.597 116.055 114.554 -0.161 0.000 2.652 120 T HA -0.227 4.124 4.350 0.000 0.000 0.267 120 T C 1.785 176.366 174.700 -0.198 0.000 1.039 120 T CA 1.779 63.732 62.100 -0.245 0.000 1.153 120 T CB -0.802 68.043 68.868 -0.039 0.000 0.863 120 T HN 0.350 nan 8.240 nan 0.000 0.428 121 L N 1.034 122.199 121.223 -0.097 0.000 2.046 121 L HA -0.074 4.266 4.340 0.000 0.000 0.208 121 L C 2.494 179.317 176.870 -0.077 0.000 1.077 121 L CA 1.852 56.652 54.840 -0.068 0.000 0.747 121 L CB -1.221 40.820 42.059 -0.031 0.000 0.896 121 L HN 0.213 nan 8.230 nan 0.000 0.432 122 T N -0.560 113.942 114.554 -0.087 0.000 2.708 122 T HA -0.245 4.105 4.350 0.000 0.000 0.266 122 T C 1.874 176.509 174.700 -0.108 0.000 1.037 122 T CA 1.769 63.827 62.100 -0.070 0.000 1.146 122 T CB -0.228 68.615 68.868 -0.041 0.000 0.865 122 T HN 0.330 nan 8.240 nan 0.000 0.435 123 K N 0.743 121.010 120.400 -0.221 0.000 2.032 123 K HA -0.044 4.276 4.320 0.000 0.000 0.209 123 K C 2.179 178.697 176.600 -0.137 0.000 1.048 123 K CA 1.251 57.395 56.287 -0.239 0.000 0.927 123 K CB -0.310 31.915 32.500 -0.459 0.000 0.712 123 K HN 0.281 nan 8.250 nan 0.000 0.441 124 L N -0.043 121.112 121.223 -0.112 0.000 2.217 124 L HA -0.066 4.274 4.340 0.000 0.000 0.211 124 L C 2.450 179.352 176.870 0.054 0.000 1.107 124 L CA 0.874 55.695 54.840 -0.032 0.000 0.783 124 L CB -0.311 41.727 42.059 -0.034 0.000 0.919 124 L HN 0.290 nan 8.230 nan 0.000 0.442 125 A N -0.283 122.557 122.820 0.032 0.000 2.021 125 A HA -0.033 4.287 4.320 0.000 0.000 0.216 125 A C 2.224 179.875 177.584 0.112 0.000 1.163 125 A CA 0.604 52.700 52.037 0.098 0.000 0.676 125 A CB -0.367 18.651 19.000 0.030 0.000 0.818 125 A HN 0.299 nan 8.150 nan 0.000 0.453 126 L N -0.296 120.934 121.223 0.011 0.000 2.079 126 L HA -0.135 4.205 4.340 0.000 0.000 0.210 126 L C -0.567 176.244 176.870 -0.099 0.000 1.081 126 L CA 1.471 56.287 54.840 -0.040 0.000 0.752 126 L CB -1.176 40.838 42.059 -0.075 0.000 0.896 126 L HN 0.241 nan 8.230 nan 0.000 0.433 127 P HA -0.206 nan 4.420 nan 0.000 0.216 127 P C 0.945 178.017 177.300 -0.380 0.000 1.150 127 P CA 1.655 64.553 63.100 -0.336 0.000 0.843 127 P CB -0.037 31.379 31.700 -0.474 0.000 0.787 128 Y N -1.517 118.748 120.300 -0.057 0.000 2.314 128 Y HA 0.018 4.568 4.550 0.000 0.000 0.294 128 Y C 2.313 178.196 175.900 -0.029 0.000 1.119 128 Y CA 0.466 58.543 58.100 -0.038 0.000 1.179 128 Y CB -1.077 37.365 38.460 -0.030 0.000 1.025 128 Y HN -0.193 nan 8.280 nan 0.000 0.541 129 L N -0.231 121.057 121.223 0.109 0.000 2.079 129 L HA -0.247 4.093 4.340 0.000 0.000 0.210 129 L C 2.414 179.302 176.870 0.030 0.000 1.081 129 L CA 1.403 56.279 54.840 0.059 0.000 0.752 129 L CB -0.476 41.608 42.059 0.041 0.000 0.896 129 L HN 0.148 nan 8.230 nan 0.000 0.433 130 R N 0.392 120.880 120.500 -0.019 0.000 2.091 130 R HA -0.202 4.138 4.340 0.000 0.000 0.238 130 R C 2.741 179.043 176.300 0.004 0.000 1.136 130 R CA 2.096 58.180 56.100 -0.027 0.000 0.959 130 R CB -0.546 29.663 30.300 -0.152 0.000 0.856 130 R HN 0.350 nan 8.270 nan 0.000 0.437 131 K N 0.581 120.973 120.400 -0.014 0.000 2.097 131 K HA -0.099 4.221 4.320 0.000 0.000 0.206 131 K C 1.902 178.522 176.600 0.034 0.000 1.049 131 K CA 1.873 58.163 56.287 0.006 0.000 0.933 131 K CB -0.751 31.751 32.500 0.002 0.000 0.717 131 K HN 0.455 nan 8.250 nan 0.000 0.442 132 S N -0.313 115.414 115.700 0.045 0.000 2.575 132 S HA 0.055 4.525 4.470 0.000 0.000 0.215 132 S C 0.484 175.111 174.600 0.046 0.000 0.966 132 S CA 0.520 58.745 58.200 0.043 0.000 0.911 132 S CB -0.141 63.085 63.200 0.043 0.000 0.780 132 S HN 0.571 nan 8.310 nan 0.000 0.514 133 Q N 0.694 120.526 119.800 0.052 0.000 2.451 133 Q HA -0.133 4.208 4.340 0.000 0.000 0.305 133 Q C 0.625 176.665 176.000 0.066 0.000 1.345 133 Q CA 0.277 56.117 55.803 0.062 0.000 0.854 133 Q CB -2.311 26.463 28.738 0.060 0.000 1.162 133 Q HN 0.769 nan 8.270 nan 0.000 0.440 134 G N 1.212 110.050 108.800 0.064 0.000 2.489 134 G HA2 0.425 4.385 3.960 0.000 0.000 0.271 134 G HA3 0.425 4.385 3.960 0.000 0.000 0.271 134 G C 0.071 175.012 174.900 0.067 0.000 1.427 134 G CA 0.211 45.355 45.100 0.073 0.000 1.057 134 G HN 0.560 nan 8.290 nan 0.000 0.532 135 N N -3.554 115.185 118.700 0.066 0.000 2.708 135 N HA 0.502 5.243 4.740 0.000 0.000 0.257 135 N C -1.691 173.842 175.510 0.039 0.000 1.373 135 N CA -0.914 52.165 53.050 0.049 0.000 0.843 135 N CB 2.233 40.746 38.487 0.043 0.000 1.503 135 N HN 0.384 nan 8.380 nan 0.000 0.504 136 V N 1.070 121.002 119.914 0.029 0.000 2.459 136 V HA 0.505 4.625 4.120 0.000 0.000 0.295 136 V C -0.405 175.706 176.094 0.029 0.000 1.029 136 V CA -0.577 61.739 62.300 0.026 0.000 0.874 136 V CB 1.191 33.027 31.823 0.022 0.000 0.985 136 V HN 0.630 nan 8.190 nan 0.000 0.438 137 I N 4.636 125.231 120.570 0.041 0.000 2.411 137 I HA 0.417 4.587 4.170 0.000 0.000 0.284 137 I C -0.490 175.657 176.117 0.049 0.000 1.012 137 I CA -0.399 60.930 61.300 0.049 0.000 1.119 137 I CB 1.496 39.547 38.000 0.085 0.000 1.261 137 I HN 0.552 nan 8.210 nan 0.000 0.448 138 N N 6.986 125.710 118.700 0.040 0.000 2.456 138 N HA 0.418 5.158 4.740 0.000 0.000 0.288 138 N C -0.616 174.920 175.510 0.042 0.000 1.059 138 N CA -0.513 52.561 53.050 0.040 0.000 0.946 138 N CB 2.285 40.791 38.487 0.032 0.000 1.150 138 N HN 0.341 nan 8.380 nan 0.000 0.479 139 I N 1.261 121.861 120.570 0.050 0.000 2.291 139 I HA 0.165 4.335 4.170 0.000 0.000 0.290 139 I C 1.276 177.417 176.117 0.040 0.000 1.050 139 I CA 0.053 61.385 61.300 0.053 0.000 1.245 139 I CB 0.075 38.117 38.000 0.071 0.000 1.405 139 I HN 0.380 nan 8.210 nan 0.000 0.478 140 S N 4.371 120.087 115.700 0.026 0.000 3.161 140 S HA 0.582 5.052 4.470 0.000 0.000 0.214 140 S C 0.194 174.803 174.600 0.014 0.000 1.105 140 S CA -0.163 58.036 58.200 -0.003 0.000 1.369 140 S CB 0.972 64.163 63.200 -0.016 0.000 0.959 140 S HN 0.684 nan 8.310 nan 0.000 0.572 141 S N -0.798 114.903 115.700 0.002 0.000 2.543 141 S HA 0.353 4.823 4.470 0.000 0.000 0.274 141 S C -0.032 174.591 174.600 0.038 0.000 1.149 141 S CA -0.558 57.673 58.200 0.051 0.000 0.866 141 S CB 1.018 64.276 63.200 0.097 0.000 1.111 141 S HN 0.571 nan 8.310 nan 0.000 0.457 142 L N 5.234 126.491 121.223 0.057 0.000 2.127 142 L HA -0.013 4.327 4.340 0.000 0.000 0.211 142 L C 2.248 179.149 176.870 0.051 0.000 1.089 142 L CA 2.861 57.728 54.840 0.046 0.000 0.757 142 L CB -0.585 41.502 42.059 0.046 0.000 0.899 142 L HN 0.827 nan 8.230 nan 0.000 0.434 143 V N -3.093 116.870 119.914 0.082 0.000 2.970 143 V HA 0.068 4.188 4.120 0.000 0.000 0.260 143 V C 2.339 178.452 176.094 0.032 0.000 1.100 143 V CA 1.247 63.598 62.300 0.086 0.000 1.122 143 V CB -1.805 30.121 31.823 0.172 0.000 0.721 143 V HN 0.395 nan 8.190 nan 0.000 0.483 144 G N 0.143 108.936 108.800 -0.011 0.000 2.432 144 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 144 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 144 G C 1.614 176.507 174.900 -0.012 0.000 1.135 144 G CA 1.139 46.214 45.100 -0.041 0.000 0.767 144 G HN 0.857 nan 8.290 nan 0.000 0.550 145 A N 0.662 123.484 122.820 0.003 0.000 1.911 145 A HA 0.311 4.631 4.320 0.000 0.000 0.212 145 A C 2.188 179.780 177.584 0.014 0.000 1.189 145 A CA 1.259 53.300 52.037 0.007 0.000 0.639 145 A CB -0.112 18.894 19.000 0.010 0.000 0.839 145 A HN 0.730 nan 8.150 nan 0.000 0.449 146 I N -4.924 115.660 120.570 0.022 0.000 4.240 146 I HA 0.558 4.728 4.170 0.000 0.000 0.331 146 I C 0.790 176.926 176.117 0.032 0.000 1.381 146 I CA 0.079 61.395 61.300 0.027 0.000 1.136 146 I CB 0.147 38.167 38.000 0.032 0.000 1.137 146 I HN 0.423 nan 8.210 nan 0.000 0.411 147 G N 2.021 110.841 108.800 0.033 0.000 2.795 147 G HA2 -0.156 3.804 3.960 0.000 0.000 0.664 147 G HA3 -0.156 3.804 3.960 0.000 0.000 0.664 147 G C -0.954 173.980 174.900 0.056 0.000 1.381 147 G CA 0.064 45.187 45.100 0.037 0.000 0.853 147 G HN 0.833 nan 8.290 nan 0.000 0.545 148 Q N -0.622 119.214 119.800 0.060 0.000 2.426 148 Q HA 0.640 4.980 4.340 0.000 0.000 0.278 148 Q C -0.121 175.911 176.000 0.054 0.000 1.007 148 Q CA -0.240 55.607 55.803 0.073 0.000 0.850 148 Q CB 1.646 30.456 28.738 0.120 0.000 1.427 148 Q HN 2.319 nan 8.270 nan 0.000 0.391 149 A N 2.307 125.155 122.820 0.046 0.000 2.462 149 A HA 0.222 4.543 4.320 0.000 0.000 0.243 149 A C -0.036 177.568 177.584 0.032 0.000 1.076 149 A CA 0.688 52.743 52.037 0.031 0.000 0.773 149 A CB 0.119 19.134 19.000 0.025 0.000 1.010 149 A HN 0.942 nan 8.150 nan 0.000 0.493 150 Q N -1.121 118.688 119.800 0.015 0.000 2.475 150 Q HA -0.238 4.102 4.340 0.000 0.000 0.280 150 Q C 0.235 176.241 176.000 0.009 0.000 1.234 150 Q CA 0.792 56.599 55.803 0.006 0.000 0.873 150 Q CB -2.077 26.665 28.738 0.006 0.000 1.256 150 Q HN 1.646 nan 8.270 nan 0.000 0.475 151 A N -0.712 122.110 122.820 0.003 0.000 2.958 151 A HA 0.397 4.717 4.320 0.000 0.000 0.214 151 A C 0.803 178.363 177.584 -0.041 0.000 0.902 151 A CA 0.233 52.267 52.037 -0.005 0.000 1.136 151 A CB 0.031 19.065 19.000 0.056 0.000 1.250 151 A HN 0.573 nan 8.150 nan 0.000 0.497 152 V N -1.839 118.016 119.914 -0.098 0.000 2.343 152 V HA -0.055 4.065 4.120 0.000 0.000 0.247 152 V C -0.240 175.686 176.094 -0.280 0.000 1.051 152 V CA 2.239 64.450 62.300 -0.148 0.000 1.036 152 V CB -1.684 30.052 31.823 -0.144 0.000 0.654 152 V HN 0.369 nan 8.190 nan 0.000 0.451 153 P HA -0.139 nan 4.420 nan 0.000 0.215 153 P C 1.828 179.018 177.300 -0.185 0.000 1.157 153 P CA 1.901 64.607 63.100 -0.658 0.000 0.863 153 P CB -0.311 31.050 31.700 -0.565 0.000 0.787 154 Y N 0.481 120.633 120.300 -0.248 0.000 2.181 154 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 154 Y C 2.085 177.891 175.900 -0.158 0.000 1.146 154 Y CA 1.282 59.242 58.100 -0.234 0.000 1.164 154 Y CB -0.971 37.213 38.460 -0.460 0.000 0.982 154 Y HN -0.307 nan 8.280 nan 0.000 0.515 155 V N 0.508 120.371 119.914 -0.084 0.000 2.295 155 V HA -0.354 3.766 4.120 0.000 0.000 0.246 155 V C 2.696 178.724 176.094 -0.110 0.000 1.049 155 V CA 1.888 64.125 62.300 -0.106 0.000 1.024 155 V CB -1.634 30.180 31.823 -0.015 0.000 0.648 155 V HN 0.572 nan 8.190 nan 0.000 0.447 156 A N 0.795 123.587 122.820 -0.046 0.000 1.908 156 A HA -0.270 4.050 4.320 0.000 0.000 0.218 156 A C 2.527 180.125 177.584 0.024 0.000 1.181 156 A CA 2.794 54.860 52.037 0.047 0.000 0.627 156 A CB -1.121 18.013 19.000 0.224 0.000 0.818 156 A HN 0.664 nan 8.150 nan 0.000 0.445 157 T N -2.636 111.912 114.554 -0.009 0.000 2.788 157 T HA -0.116 4.234 4.350 0.000 0.000 0.268 157 T C 1.787 176.407 174.700 -0.133 0.000 1.044 157 T CA 1.522 63.595 62.100 -0.046 0.000 1.139 157 T CB -0.176 68.663 68.868 -0.047 0.000 0.867 157 T HN 0.312 nan 8.240 nan 0.000 0.454 158 K N 1.065 121.314 120.400 -0.252 0.000 2.186 158 K HA 0.215 4.535 4.320 0.000 0.000 0.202 158 K C 2.677 179.206 176.600 -0.117 0.000 1.052 158 K CA 1.069 57.218 56.287 -0.231 0.000 0.965 158 K CB -1.067 31.212 32.500 -0.368 0.000 0.746 158 K HN 0.527 nan 8.250 nan 0.000 0.457 159 G N 1.505 110.250 108.800 -0.091 0.000 2.440 159 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 159 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 159 G C 1.689 176.570 174.900 -0.032 0.000 1.154 159 G CA 1.286 46.360 45.100 -0.044 0.000 0.767 159 G HN 0.360 nan 8.290 nan 0.000 0.552 160 A N 0.037 122.838 122.820 -0.032 0.000 1.898 160 A HA 0.099 4.419 4.320 0.000 0.000 0.216 160 A C 2.616 180.188 177.584 -0.021 0.000 1.181 160 A CA 1.803 53.825 52.037 -0.024 0.000 0.620 160 A CB -0.629 18.358 19.000 -0.022 0.000 0.819 160 A HN 0.257 nan 8.150 nan 0.000 0.442 161 V N -0.342 119.556 119.914 -0.027 0.000 2.295 161 V HA -0.229 3.891 4.120 0.000 0.000 0.246 161 V C 2.752 178.842 176.094 -0.007 0.000 1.049 161 V CA 2.495 64.788 62.300 -0.012 0.000 1.024 161 V CB -1.245 30.567 31.823 -0.019 0.000 0.648 161 V HN 0.598 nan 8.190 nan 0.000 0.447 162 T N 0.312 114.856 114.554 -0.016 0.000 2.684 162 T HA -0.182 4.168 4.350 0.000 0.000 0.267 162 T C 2.054 176.750 174.700 -0.005 0.000 1.036 162 T CA 1.721 63.815 62.100 -0.009 0.000 1.148 162 T CB -0.429 68.431 68.868 -0.014 0.000 0.863 162 T HN 0.578 nan 8.240 nan 0.000 0.436 163 A N 1.163 123.979 122.820 -0.008 0.000 1.877 163 A HA -0.052 4.268 4.320 0.000 0.000 0.216 163 A C 2.321 179.905 177.584 -0.000 0.000 1.186 163 A CA 1.818 53.851 52.037 -0.006 0.000 0.620 163 A CB -0.741 18.254 19.000 -0.009 0.000 0.822 163 A HN 0.500 nan 8.150 nan 0.000 0.443 164 M N -0.435 119.167 119.600 0.003 0.000 2.149 164 M HA -0.156 4.324 4.480 0.000 0.000 0.261 164 M C 2.083 178.397 176.300 0.023 0.000 1.064 164 M CA 2.131 57.441 55.300 0.016 0.000 1.102 164 M CB -0.387 32.228 32.600 0.026 0.000 1.369 164 M HN 0.473 nan 8.290 nan 0.000 0.408 165 T N 0.904 115.469 114.554 0.018 0.000 2.665 165 T HA -0.212 4.138 4.350 0.000 0.000 0.268 165 T C 1.637 176.343 174.700 0.010 0.000 1.035 165 T CA 1.894 64.004 62.100 0.016 0.000 1.151 165 T CB -0.260 68.614 68.868 0.010 0.000 0.862 165 T HN 0.479 nan 8.240 nan 0.000 0.438 166 K N 1.069 121.472 120.400 0.004 0.000 2.057 166 K HA 0.076 4.396 4.320 0.000 0.000 0.206 166 K C 2.757 179.360 176.600 0.004 0.000 1.050 166 K CA 1.118 57.404 56.287 -0.001 0.000 0.935 166 K CB -0.332 32.164 32.500 -0.005 0.000 0.715 166 K HN 0.290 nan 8.250 nan 0.000 0.439 167 A N 1.493 124.318 122.820 0.009 0.000 1.883 167 A HA -0.182 4.139 4.320 0.000 0.000 0.217 167 A C 2.144 179.743 177.584 0.025 0.000 1.186 167 A CA 1.358 53.404 52.037 0.015 0.000 0.624 167 A CB -0.591 18.418 19.000 0.016 0.000 0.822 167 A HN 0.225 nan 8.150 nan 0.000 0.444 168 L N -0.492 120.750 121.223 0.032 0.000 2.093 168 L HA -0.000 4.340 4.340 0.000 0.000 0.208 168 L C 2.747 179.638 176.870 0.035 0.000 1.085 168 L CA 1.891 56.756 54.840 0.040 0.000 0.755 168 L CB -0.652 41.434 42.059 0.045 0.000 0.904 168 L HN 0.360 nan 8.230 nan 0.000 0.435 169 A N -0.465 122.368 122.820 0.022 0.000 1.917 169 A HA -0.218 4.102 4.320 0.000 0.000 0.219 169 A C 2.248 179.840 177.584 0.015 0.000 1.182 169 A CA 2.149 54.194 52.037 0.013 0.000 0.633 169 A CB -0.907 18.090 19.000 -0.006 0.000 0.819 169 A HN 0.488 nan 8.150 nan 0.000 0.448 170 L N -0.652 120.578 121.223 0.012 0.000 1.994 170 L HA -0.201 4.139 4.340 0.000 0.000 0.208 170 L C 2.235 179.123 176.870 0.029 0.000 1.071 170 L CA 1.631 56.478 54.840 0.012 0.000 0.745 170 L CB -0.744 41.320 42.059 0.008 0.000 0.892 170 L HN 0.313 nan 8.230 nan 0.000 0.431 171 D N -0.233 120.194 120.400 0.046 0.000 2.144 171 D HA -0.156 4.484 4.640 0.000 0.000 0.199 171 D C 2.027 178.403 176.300 0.127 0.000 0.984 171 D CA 1.107 55.152 54.000 0.075 0.000 0.834 171 D CB -0.032 40.812 40.800 0.073 0.000 0.955 171 D HN 0.301 nan 8.370 nan 0.000 0.465 172 E N 0.203 120.472 120.200 0.116 0.000 2.474 172 E HA 0.004 4.354 4.350 0.000 0.000 0.194 172 E C 1.985 178.674 176.600 0.149 0.000 1.041 172 E CA 0.044 56.549 56.400 0.175 0.000 0.874 172 E CB 0.195 29.959 29.700 0.107 0.000 0.914 172 E HN 0.256 nan 8.360 nan 0.000 0.498 173 S N 1.444 117.186 115.700 0.070 0.000 2.383 173 S HA -0.060 4.410 4.470 0.000 0.000 0.227 173 S C -0.543 174.048 174.600 -0.015 0.000 1.026 173 S CA 0.595 58.812 58.200 0.028 0.000 0.981 173 S CB -1.406 61.797 63.200 0.004 0.000 0.818 173 S HN 0.137 nan 8.310 nan 0.000 0.472 174 P HA -0.027 nan 4.420 nan 0.000 0.226 174 P C 0.351 177.420 177.300 -0.385 0.000 1.153 174 P CA 0.932 63.880 63.100 -0.253 0.000 0.777 174 P CB -0.353 31.124 31.700 -0.371 0.000 0.794 175 Y N -0.636 119.667 120.300 0.006 0.000 2.466 175 Y HA 0.347 4.897 4.550 0.000 0.000 0.272 175 Y C 1.874 177.780 175.900 0.010 0.000 1.169 175 Y CA 0.372 58.474 58.100 0.004 0.000 1.285 175 Y CB -0.430 38.029 38.460 -0.002 0.000 1.078 175 Y HN 0.013 nan 8.280 nan 0.000 0.523 176 G N 0.698 109.555 108.800 0.095 0.000 2.179 176 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 176 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 176 G C -0.230 174.722 174.900 0.087 0.000 1.010 176 G CA 0.310 45.456 45.100 0.078 0.000 0.736 176 G HN 0.144 nan 8.290 nan 0.000 0.513 177 V N 0.817 120.794 119.914 0.105 0.000 2.364 177 V HA 0.437 4.557 4.120 0.000 0.000 0.272 177 V C 1.017 177.145 176.094 0.057 0.000 1.036 177 V CA -0.522 61.826 62.300 0.081 0.000 0.880 177 V CB 1.071 32.944 31.823 0.084 0.000 0.991 177 V HN 0.426 nan 8.190 nan 0.000 0.460 178 R N 3.337 123.861 120.500 0.039 0.000 2.459 178 R HA 0.684 5.024 4.340 0.000 0.000 0.281 178 R C -1.036 175.272 176.300 0.013 0.000 1.050 178 R CA -0.357 55.753 56.100 0.016 0.000 1.055 178 R CB 1.530 31.830 30.300 -0.000 0.000 1.045 178 R HN 0.518 nan 8.270 nan 0.000 0.495 179 V N 3.524 123.440 119.914 0.003 0.000 2.462 179 V HA 0.348 4.468 4.120 0.000 0.000 0.288 179 V C -0.703 175.389 176.094 -0.003 0.000 1.020 179 V CA -0.892 61.412 62.300 0.007 0.000 0.857 179 V CB 1.370 33.203 31.823 0.016 0.000 1.013 179 V HN 0.785 nan 8.190 nan 0.000 0.431 180 N N 2.267 120.966 118.700 -0.002 0.000 2.405 180 N HA 0.762 5.502 4.740 0.000 0.000 0.285 180 N C -0.963 174.552 175.510 0.008 0.000 1.262 180 N CA -0.317 52.729 53.050 -0.007 0.000 0.773 180 N CB 2.728 41.200 38.487 -0.025 0.000 1.490 180 N HN 0.817 nan 8.380 nan 0.000 0.486 181 C N -0.723 118.583 119.300 0.011 0.000 2.802 181 C HA 0.741 5.201 4.460 0.000 0.000 0.307 181 C C -0.353 174.652 174.990 0.026 0.000 1.222 181 C CA -0.885 58.145 59.018 0.020 0.000 1.580 181 C CB 0.001 27.750 27.740 0.016 0.000 2.119 181 C HN 0.628 nan 8.230 nan 0.000 0.479 182 I N 2.359 122.949 120.570 0.034 0.000 2.377 182 I HA 0.389 4.559 4.170 0.000 0.000 0.293 182 I C 0.145 176.283 176.117 0.034 0.000 0.987 182 I CA 0.065 61.387 61.300 0.037 0.000 1.185 182 I CB 1.989 40.015 38.000 0.044 0.000 1.341 182 I HN 0.774 nan 8.210 nan 0.000 0.455 183 S N 7.265 122.983 115.700 0.030 0.000 2.516 183 S HA 0.388 4.858 4.470 0.000 0.000 0.268 183 S C -2.416 172.204 174.600 0.034 0.000 1.251 183 S CA -1.243 56.975 58.200 0.030 0.000 1.153 183 S CB 0.744 63.957 63.200 0.021 0.000 1.009 183 S HN 0.322 nan 8.310 nan 0.000 0.479 184 P HA 0.298 nan 4.420 nan 0.000 0.272 184 P C 0.672 178.000 177.300 0.046 0.000 1.230 184 P CA -0.132 62.993 63.100 0.041 0.000 0.788 184 P CB 0.645 32.375 31.700 0.051 0.000 0.949 185 G N 1.110 109.925 108.800 0.025 0.000 3.365 185 G HA2 0.098 4.058 3.960 0.000 0.000 0.185 185 G HA3 0.098 4.058 3.960 0.000 0.000 0.185 185 G C -0.251 174.654 174.900 0.008 0.000 1.565 185 G CA -0.292 44.822 45.100 0.024 0.000 0.984 185 G HN 0.438 nan 8.290 nan 0.000 0.604 186 N N 1.661 120.344 118.700 -0.027 0.000 2.415 186 N HA 0.230 4.971 4.740 0.000 0.000 0.250 186 N C -0.657 174.787 175.510 -0.110 0.000 1.127 186 N CA 0.156 53.157 53.050 -0.082 0.000 0.945 186 N CB 1.084 39.506 38.487 -0.109 0.000 1.196 186 N HN 0.094 nan 8.380 nan 0.000 0.499 187 I N 1.835 122.345 120.570 -0.100 0.000 2.354 187 I HA 0.190 4.360 4.170 0.000 0.000 0.292 187 I C 0.366 176.421 176.117 -0.103 0.000 0.989 187 I CA -0.932 60.333 61.300 -0.058 0.000 1.188 187 I CB 0.917 38.916 38.000 -0.002 0.000 1.342 187 I HN 0.413 nan 8.210 nan 0.000 0.457 188 W N 7.832 128.975 121.300 -0.261 0.000 2.210 188 W HA 0.321 4.981 4.660 0.000 0.000 0.330 188 W C 0.203 176.682 176.519 -0.067 0.000 1.334 188 W CA 0.496 57.679 57.345 -0.269 0.000 1.227 188 W CB 0.724 30.043 29.460 -0.235 0.000 1.178 188 W HN 0.686 nan 8.180 nan 0.000 0.560 189 T N 2.795 116.860 114.554 -0.815 0.000 2.896 189 T HA 0.415 4.765 4.350 0.000 0.000 0.297 189 T C -2.221 171.689 174.700 -1.317 0.000 1.108 189 T CA -1.879 59.718 62.100 -0.837 0.000 1.004 189 T CB 1.940 70.628 68.868 -0.300 0.000 1.159 189 T HN 0.181 nan 8.240 nan 0.000 0.499 190 P HA -0.089 nan 4.420 nan 0.000 0.216 190 P C 1.714 178.844 177.300 -0.283 0.000 1.150 190 P CA 0.469 63.281 63.100 -0.480 0.000 0.843 190 P CB -0.023 31.576 31.700 -0.169 0.000 0.787 191 L N -1.404 119.686 121.223 -0.222 0.000 1.994 191 L HA -0.111 4.229 4.340 0.000 0.000 0.208 191 L C 2.264 179.056 176.870 -0.129 0.000 1.071 191 L CA 1.696 56.456 54.840 -0.133 0.000 0.745 191 L CB -1.633 40.377 42.059 -0.081 0.000 0.892 191 L HN -0.018 nan 8.230 nan 0.000 0.431 192 W N 0.876 121.975 121.300 -0.334 0.000 2.318 192 W HA -0.309 4.352 4.660 0.000 0.000 0.313 192 W C 2.601 178.982 176.519 -0.229 0.000 1.221 192 W CA 2.344 59.516 57.345 -0.289 0.000 1.266 192 W CB -0.257 28.992 29.460 -0.353 0.000 1.150 192 W HN 0.410 nan 8.180 nan 0.000 0.496 193 E N 0.545 120.705 120.200 -0.066 0.000 2.118 193 E HA -0.261 4.089 4.350 0.000 0.000 0.195 193 E C 1.835 178.339 176.600 -0.159 0.000 0.992 193 E CA 2.094 58.489 56.400 -0.009 0.000 0.804 193 E CB -0.411 29.438 29.700 0.248 0.000 0.741 193 E HN 0.366 nan 8.360 nan 0.000 0.458 194 E N -0.368 119.739 120.200 -0.154 0.000 2.072 194 E HA -0.015 4.336 4.350 0.000 0.000 0.190 194 E C 2.006 178.494 176.600 -0.185 0.000 0.982 194 E CA 0.974 57.297 56.400 -0.128 0.000 0.803 194 E CB -0.140 29.504 29.700 -0.094 0.000 0.755 194 E HN 0.304 nan 8.360 nan 0.000 0.453 195 L N -0.195 120.877 121.223 -0.252 0.000 2.056 195 L HA -0.123 4.217 4.340 0.000 0.000 0.207 195 L C 2.429 179.085 176.870 -0.357 0.000 1.078 195 L CA 1.009 55.685 54.840 -0.273 0.000 0.749 195 L CB -0.579 41.317 42.059 -0.272 0.000 0.901 195 L HN 0.186 nan 8.230 nan 0.000 0.433 196 A N 0.312 122.784 122.820 -0.580 0.000 1.940 196 A HA -0.199 4.121 4.320 0.000 0.000 0.219 196 A C 2.478 179.872 177.584 -0.317 0.000 1.176 196 A CA 1.759 53.435 52.037 -0.602 0.000 0.631 196 A CB -0.623 17.759 19.000 -1.029 0.000 0.814 196 A HN 0.414 nan 8.150 nan 0.000 0.446 197 A N -0.662 122.015 122.820 -0.238 0.000 2.121 197 A HA 0.110 4.430 4.320 0.000 0.000 0.218 197 A C 1.863 179.381 177.584 -0.110 0.000 1.154 197 A CA 1.190 53.147 52.037 -0.134 0.000 0.679 197 A CB -0.475 18.471 19.000 -0.090 0.000 0.795 197 A HN 0.487 nan 8.150 nan 0.000 0.458 198 L N -0.401 120.745 121.223 -0.129 0.000 2.591 198 L HA 0.106 4.446 4.340 0.000 0.000 0.228 198 L C 0.546 177.360 176.870 -0.094 0.000 1.133 198 L CA -0.478 54.302 54.840 -0.099 0.000 0.880 198 L CB -0.340 41.661 42.059 -0.097 0.000 1.033 198 L HN 0.299 nan 8.230 nan 0.000 0.450 199 M N 0.221 119.753 119.600 -0.114 0.000 2.226 199 M HA 0.129 4.609 4.480 0.000 0.000 0.324 199 M C -1.012 175.249 176.300 -0.064 0.000 1.112 199 M CA -1.961 53.282 55.300 -0.094 0.000 1.176 199 M CB -0.232 32.300 32.600 -0.112 0.000 1.430 199 M HN -0.254 nan 8.290 nan 0.000 0.462 200 P HA -0.106 nan 4.420 nan 0.000 0.216 200 P C -0.065 177.217 177.300 -0.030 0.000 1.150 200 P CA 1.467 64.546 63.100 -0.035 0.000 0.837 200 P CB 0.235 31.918 31.700 -0.028 0.000 0.786 201 D N -2.403 117.978 120.400 -0.031 0.000 2.363 201 D HA 0.162 4.802 4.640 0.000 0.000 0.258 201 D C -2.088 174.194 176.300 -0.030 0.000 1.259 201 D CA -2.144 51.842 54.000 -0.023 0.000 0.921 201 D CB 0.937 41.730 40.800 -0.012 0.000 1.201 201 D HN -0.126 nan 8.370 nan 0.000 0.524 202 P HA -0.116 nan 4.420 nan 0.000 0.215 202 P C 1.462 178.750 177.300 -0.021 0.000 1.153 202 P CA 0.854 63.917 63.100 -0.061 0.000 0.853 202 P CB 0.436 32.098 31.700 -0.063 0.000 0.788 203 R N 0.034 120.536 120.500 0.003 0.000 2.080 203 R HA -0.147 4.193 4.340 0.000 0.000 0.236 203 R C 2.152 178.479 176.300 0.045 0.000 1.137 203 R CA 1.983 58.101 56.100 0.031 0.000 0.943 203 R CB -1.039 29.274 30.300 0.023 0.000 0.846 203 R HN 0.066 nan 8.270 nan 0.000 0.431 204 A N -0.149 122.689 122.820 0.029 0.000 1.902 204 A HA -0.141 4.179 4.320 0.000 0.000 0.217 204 A C 2.248 179.864 177.584 0.053 0.000 1.181 204 A CA 1.965 54.023 52.037 0.035 0.000 0.623 204 A CB -0.676 18.336 19.000 0.019 0.000 0.818 204 A HN 0.450 nan 8.150 nan 0.000 0.443 205 S N -0.422 115.300 115.700 0.037 0.000 2.382 205 S HA -0.096 4.374 4.470 0.000 0.000 0.228 205 S C 1.803 176.502 174.600 0.164 0.000 1.027 205 S CA 1.379 59.610 58.200 0.053 0.000 0.991 205 S CB -0.457 62.719 63.200 -0.039 0.000 0.823 205 S HN 0.532 nan 8.310 nan 0.000 0.469 206 I N 0.778 121.452 120.570 0.172 0.000 2.142 206 I HA -0.188 3.982 4.170 0.000 0.000 0.240 206 I C 2.611 178.903 176.117 0.291 0.000 1.078 206 I CA 1.114 62.639 61.300 0.375 0.000 1.343 206 I CB -0.168 38.005 38.000 0.289 0.000 1.046 206 I HN 0.106 nan 8.210 nan 0.000 0.405 207 R N 0.724 121.326 120.500 0.170 0.000 2.083 207 R HA -0.226 4.114 4.340 0.000 0.000 0.237 207 R C 2.066 178.438 176.300 0.120 0.000 1.137 207 R CA 1.473 57.645 56.100 0.120 0.000 0.951 207 R CB -0.722 29.627 30.300 0.080 0.000 0.851 207 R HN 0.368 nan 8.270 nan 0.000 0.434 208 E N -0.797 119.478 120.200 0.124 0.000 2.070 208 E HA -0.144 4.206 4.350 0.000 0.000 0.197 208 E C 1.886 178.568 176.600 0.136 0.000 1.004 208 E CA 1.821 58.289 56.400 0.114 0.000 0.805 208 E CB -0.563 29.200 29.700 0.105 0.000 0.744 208 E HN 0.415 nan 8.360 nan 0.000 0.451 209 G N -0.169 108.750 108.800 0.198 0.000 2.421 209 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 209 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 209 G C 1.562 176.492 174.900 0.049 0.000 1.143 209 G CA 0.743 45.939 45.100 0.160 0.000 0.784 209 G HN 0.237 nan 8.290 nan 0.000 0.541 210 M N -0.287 119.354 119.600 0.069 0.000 2.156 210 M HA 0.250 4.730 4.480 0.000 0.000 0.264 210 M C 1.992 178.323 176.300 0.052 0.000 1.067 210 M CA 0.966 56.282 55.300 0.027 0.000 1.131 210 M CB 0.016 32.644 32.600 0.047 0.000 1.368 210 M HN 0.086 nan 8.290 nan 0.000 0.416 211 L N -0.472 120.807 121.223 0.093 0.000 2.627 211 L HA 0.099 4.440 4.340 0.000 0.000 0.233 211 L C 2.093 179.108 176.870 0.241 0.000 1.144 211 L CA -0.207 54.721 54.840 0.147 0.000 0.892 211 L CB -0.512 41.615 42.059 0.115 0.000 1.039 211 L HN 0.247 nan 8.230 nan 0.000 0.442 212 A N -0.163 122.767 122.820 0.183 0.000 2.119 212 A HA -0.040 4.280 4.320 0.000 0.000 0.217 212 A C 0.930 178.682 177.584 0.280 0.000 1.153 212 A CA 0.671 52.847 52.037 0.231 0.000 0.692 212 A CB -0.085 18.988 19.000 0.120 0.000 0.799 212 A HN 0.448 nan 8.150 nan 0.000 0.458 213 Q N -2.010 117.833 119.800 0.073 0.000 2.372 213 Q HA 0.410 4.751 4.340 0.000 0.000 0.273 213 Q C -2.960 172.753 176.000 -0.478 0.000 1.078 213 Q CA -2.222 53.414 55.803 -0.278 0.000 0.806 213 Q CB 1.110 29.752 28.738 -0.161 0.000 1.332 213 Q HN -0.024 nan 8.270 nan 0.000 0.435 214 P HA -0.154 nan 4.420 nan 0.000 0.217 214 P C 1.302 178.478 177.300 -0.206 0.000 1.151 214 P CA 1.395 64.156 63.100 -0.564 0.000 0.849 214 P CB 0.194 31.612 31.700 -0.470 0.000 0.787 215 L N -2.697 118.419 121.223 -0.178 0.000 2.362 215 L HA -0.009 4.331 4.340 0.000 0.000 0.219 215 L C 1.724 178.554 176.870 -0.065 0.000 1.134 215 L CA 1.145 55.924 54.840 -0.102 0.000 0.807 215 L CB -1.221 40.779 42.059 -0.097 0.000 0.927 215 L HN 0.180 nan 8.230 nan 0.000 0.447 216 G N 1.106 109.874 108.800 -0.053 0.000 2.148 216 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 216 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 216 G C 0.283 175.171 174.900 -0.020 0.000 0.981 216 G CA 0.579 45.675 45.100 -0.007 0.000 0.670 216 G HN 0.567 nan 8.290 nan 0.000 0.528 217 R N -1.869 118.603 120.500 -0.047 0.000 2.781 217 R HA 0.824 5.164 4.340 0.000 0.000 0.269 217 R C -0.150 176.099 176.300 -0.085 0.000 1.025 217 R CA -1.315 54.746 56.100 -0.064 0.000 0.914 217 R CB 0.820 31.074 30.300 -0.077 0.000 1.236 217 R HN 0.116 nan 8.270 nan 0.000 0.465 218 M N 0.821 120.351 119.600 -0.117 0.000 2.291 218 M HA 0.343 4.823 4.480 0.000 0.000 0.324 218 M C 0.753 177.000 176.300 -0.090 0.000 1.148 218 M CA -0.281 54.939 55.300 -0.134 0.000 1.104 218 M CB 1.503 33.963 32.600 -0.234 0.000 1.483 218 M HN 0.876 nan 8.290 nan 0.000 0.467 219 G N 0.730 109.491 108.800 -0.065 0.000 2.599 219 G HA2 0.352 4.312 3.960 0.000 0.000 0.264 219 G HA3 0.352 4.312 3.960 0.000 0.000 0.264 219 G C -0.699 174.211 174.900 0.017 0.000 1.200 219 G CA -0.513 44.567 45.100 -0.033 0.000 0.896 219 G HN 0.545 nan 8.290 nan 0.000 0.536 220 Q N -0.062 119.749 119.800 0.019 0.000 2.306 220 Q HA 0.264 4.604 4.340 0.000 0.000 0.265 220 Q C -1.746 174.297 176.000 0.071 0.000 1.022 220 Q CA -1.901 53.944 55.803 0.070 0.000 0.853 220 Q CB 2.216 30.962 28.738 0.014 0.000 1.327 220 Q HN 0.154 nan 8.270 nan 0.000 0.449 221 P HA -0.221 nan 4.420 nan 0.000 0.216 221 P C 0.852 178.183 177.300 0.052 0.000 1.154 221 P CA 2.180 65.331 63.100 0.084 0.000 0.865 221 P CB 0.243 32.010 31.700 0.111 0.000 0.789 222 A N -0.357 122.489 122.820 0.043 0.000 1.978 222 A HA -0.263 4.057 4.320 0.000 0.000 0.220 222 A C 2.112 179.691 177.584 -0.009 0.000 1.170 222 A CA 1.868 53.913 52.037 0.013 0.000 0.636 222 A CB -1.148 17.855 19.000 0.006 0.000 0.810 222 A HN 0.230 nan 8.150 nan 0.000 0.448 223 E N -0.667 119.529 120.200 -0.007 0.000 2.107 223 E HA -0.059 4.291 4.350 0.000 0.000 0.191 223 E C 1.918 178.509 176.600 -0.015 0.000 0.982 223 E CA 0.954 57.341 56.400 -0.021 0.000 0.809 223 E CB -0.134 29.551 29.700 -0.025 0.000 0.756 223 E HN 0.394 nan 8.360 nan 0.000 0.459 224 V N 0.726 120.641 119.914 0.002 0.000 2.407 224 V HA -0.191 3.929 4.120 0.000 0.000 0.248 224 V C 2.285 178.376 176.094 -0.005 0.000 1.055 224 V CA 1.965 64.271 62.300 0.011 0.000 1.049 224 V CB -0.892 30.950 31.823 0.032 0.000 0.662 224 V HN 0.413 nan 8.190 nan 0.000 0.455 225 G N -0.317 108.473 108.800 -0.018 0.000 2.418 225 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 225 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 225 G C 1.792 176.604 174.900 -0.147 0.000 1.158 225 G CA 1.021 46.079 45.100 -0.070 0.000 0.771 225 G HN 0.596 nan 8.290 nan 0.000 0.545 226 A N 1.289 124.052 122.820 -0.096 0.000 1.908 226 A HA 0.182 4.502 4.320 0.000 0.000 0.218 226 A C 2.834 180.384 177.584 -0.058 0.000 1.181 226 A CA 2.439 54.419 52.037 -0.095 0.000 0.627 226 A CB -0.875 18.085 19.000 -0.067 0.000 0.818 226 A HN 0.846 nan 8.150 nan 0.000 0.445 227 A N -0.227 122.579 122.820 -0.022 0.000 1.908 227 A HA 0.119 4.439 4.320 0.000 0.000 0.218 227 A C 2.512 180.124 177.584 0.047 0.000 1.181 227 A CA 2.262 54.332 52.037 0.055 0.000 0.627 227 A CB -1.015 18.010 19.000 0.042 0.000 0.818 227 A HN 1.090 nan 8.150 nan 0.000 0.445 228 A N -0.723 122.064 122.820 -0.055 0.000 1.873 228 A HA 0.020 4.340 4.320 0.000 0.000 0.215 228 A C 2.234 179.654 177.584 -0.273 0.000 1.186 228 A CA 1.714 53.692 52.037 -0.097 0.000 0.616 228 A CB -0.940 18.026 19.000 -0.057 0.000 0.823 228 A HN 0.385 nan 8.150 nan 0.000 0.442 229 V N -0.837 118.783 119.914 -0.491 0.000 2.343 229 V HA -0.241 3.879 4.120 0.000 0.000 0.247 229 V C 2.289 178.212 176.094 -0.286 0.000 1.051 229 V CA 2.132 64.069 62.300 -0.605 0.000 1.036 229 V CB -0.964 30.531 31.823 -0.547 0.000 0.654 229 V HN 0.663 nan 8.190 nan 0.000 0.451 230 F N 0.699 120.506 119.950 -0.237 0.000 2.095 230 F HA -0.207 4.320 4.527 0.000 0.000 0.298 230 F C 2.023 177.755 175.800 -0.113 0.000 1.104 230 F CA 1.757 59.671 58.000 -0.144 0.000 1.232 230 F CB -0.531 38.411 39.000 -0.097 0.000 0.987 230 F HN 0.052 nan 8.300 nan 0.000 0.475 231 L N 0.040 121.012 121.223 -0.418 0.000 2.046 231 L HA -0.196 4.145 4.340 0.000 0.000 0.208 231 L C 2.819 179.502 176.870 -0.311 0.000 1.077 231 L CA 1.307 55.877 54.840 -0.449 0.000 0.747 231 L CB -1.288 40.668 42.059 -0.171 0.000 0.896 231 L HN 0.300 nan 8.230 nan 0.000 0.432 232 A N -0.258 122.419 122.820 -0.238 0.000 1.929 232 A HA -0.162 4.159 4.320 0.000 0.000 0.216 232 A C 2.461 179.899 177.584 -0.244 0.000 1.176 232 A CA 1.905 53.827 52.037 -0.192 0.000 0.628 232 A CB -0.403 18.498 19.000 -0.165 0.000 0.816 232 A HN 0.511 nan 8.150 nan 0.000 0.444 233 S N -1.947 113.543 115.700 -0.351 0.000 2.497 233 S HA 0.181 4.651 4.470 0.000 0.000 0.221 233 S C 1.123 175.705 174.600 -0.030 0.000 1.037 233 S CA 0.723 58.829 58.200 -0.157 0.000 0.920 233 S CB 0.105 63.181 63.200 -0.207 0.000 0.800 233 S HN 0.555 nan 8.310 nan 0.000 0.505 234 E N 0.119 120.235 120.200 -0.140 0.000 2.702 234 E HA 0.393 4.743 4.350 0.000 0.000 0.225 234 E C 0.018 176.503 176.600 -0.191 0.000 0.942 234 E CA 0.215 56.580 56.400 -0.058 0.000 1.210 234 E CB 1.265 31.052 29.700 0.146 0.000 1.143 234 E HN 0.491 nan 8.360 nan 0.000 0.544 235 A N 1.433 123.970 122.820 -0.472 0.000 3.282 235 A HA 0.172 4.492 4.320 0.000 0.000 0.287 235 A C 0.511 178.009 177.584 -0.143 0.000 1.366 235 A CA -0.367 51.399 52.037 -0.452 0.000 1.069 235 A CB -0.339 18.161 19.000 -0.834 0.000 1.109 235 A HN 0.050 nan 8.150 nan 0.000 0.638 236 N N -0.278 118.409 118.700 -0.020 0.000 2.512 236 N HA -0.056 4.684 4.740 0.000 0.000 0.183 236 N C 0.348 175.957 175.510 0.165 0.000 1.073 236 N CA 0.832 53.914 53.050 0.053 0.000 0.911 236 N CB -0.133 38.391 38.487 0.061 0.000 0.964 236 N HN 0.604 nan 8.380 nan 0.000 0.447 237 F N 0.705 120.641 119.950 -0.024 0.000 2.639 237 F HA 0.298 4.825 4.527 0.000 0.000 0.302 237 F C -0.204 175.590 175.800 -0.010 0.000 1.097 237 F CA -1.282 56.713 58.000 -0.008 0.000 1.294 237 F CB 0.052 39.056 39.000 0.008 0.000 1.027 237 F HN -0.221 nan 8.300 nan 0.000 0.550 238 C N 0.580 119.847 119.300 -0.055 0.000 2.273 238 C HA 0.671 5.131 4.460 0.000 0.000 0.328 238 C C 0.413 175.334 174.990 -0.115 0.000 1.275 238 C CA -0.272 58.673 59.018 -0.122 0.000 1.704 238 C CB 0.256 27.943 27.740 -0.089 0.000 2.326 238 C HN 0.374 nan 8.230 nan 0.000 0.517 239 T N 0.835 115.308 114.554 -0.136 0.000 2.933 239 T HA 0.583 4.933 4.350 0.000 0.000 0.305 239 T C 0.575 175.230 174.700 -0.075 0.000 1.092 239 T CA 0.775 62.823 62.100 -0.087 0.000 1.008 239 T CB 1.388 70.211 68.868 -0.076 0.000 1.102 239 T HN 1.342 nan 8.240 nan 0.000 0.469 240 G N 2.871 111.644 108.800 -0.044 0.000 2.203 240 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 240 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 240 G C 0.302 175.185 174.900 -0.030 0.000 1.012 240 G CA 0.795 45.876 45.100 -0.031 0.000 0.749 240 G HN 1.073 nan 8.290 nan 0.000 0.512 241 I N -2.675 117.877 120.570 -0.030 0.000 2.713 241 I HA 0.776 4.947 4.170 0.000 0.000 0.300 241 I C 0.146 176.263 176.117 -0.001 0.000 1.009 241 I CA -1.015 60.275 61.300 -0.016 0.000 1.305 241 I CB 1.506 39.501 38.000 -0.009 0.000 1.430 241 I HN 0.112 nan 8.210 nan 0.000 0.546 242 E N 5.080 125.283 120.200 0.005 0.000 2.101 242 E HA 0.294 4.644 4.350 0.000 0.000 0.260 242 E C -1.505 175.107 176.600 0.021 0.000 0.897 242 E CA -0.922 55.486 56.400 0.012 0.000 0.744 242 E CB 1.400 31.104 29.700 0.007 0.000 1.140 242 E HN 0.667 nan 8.360 nan 0.000 0.419 243 L N 6.455 127.697 121.223 0.032 0.000 2.283 243 L HA 0.303 4.643 4.340 0.000 0.000 0.287 243 L C -1.176 175.712 176.870 0.030 0.000 1.073 243 L CA -0.144 54.722 54.840 0.044 0.000 0.822 243 L CB 0.522 42.626 42.059 0.075 0.000 1.186 243 L HN 0.621 nan 8.230 nan 0.000 0.436 244 L N 6.242 127.477 121.223 0.019 0.000 2.313 244 L HA 0.329 4.669 4.340 0.000 0.000 0.282 244 L C -0.211 176.660 176.870 0.001 0.000 1.092 244 L CA -0.521 54.325 54.840 0.010 0.000 0.831 244 L CB 1.057 43.118 42.059 0.003 0.000 1.159 244 L HN 0.324 nan 8.230 nan 0.000 0.442 245 V N 2.695 122.611 119.914 0.003 0.000 2.260 245 V HA 0.156 4.276 4.120 0.000 0.000 0.263 245 V C 0.711 176.797 176.094 -0.013 0.000 1.036 245 V CA 0.040 62.336 62.300 -0.007 0.000 0.874 245 V CB 0.624 32.449 31.823 0.002 0.000 1.116 245 V HN 0.990 nan 8.190 nan 0.000 0.454 246 T N -2.491 112.047 114.554 -0.026 0.000 3.041 246 T HA 0.286 4.636 4.350 0.000 0.000 0.276 246 T C 1.468 176.131 174.700 -0.062 0.000 0.948 246 T CA 0.605 62.686 62.100 -0.032 0.000 0.885 246 T CB 0.801 69.656 68.868 -0.023 0.000 1.175 246 T HN 1.106 nan 8.240 nan 0.000 0.529 247 G N 1.345 110.101 108.800 -0.073 0.000 2.168 247 G HA2 0.127 4.087 3.960 0.000 0.000 0.257 247 G HA3 0.127 4.087 3.960 0.000 0.000 0.257 247 G C 1.164 175.976 174.900 -0.146 0.000 0.997 247 G CA 0.547 45.586 45.100 -0.102 0.000 0.708 247 G HN 1.885 nan 8.290 nan 0.000 0.520 248 G N -1.611 107.114 108.800 -0.125 0.000 2.132 248 G HA2 0.133 4.093 3.960 0.000 0.000 0.234 248 G HA3 0.133 4.093 3.960 0.000 0.000 0.234 248 G C 1.561 176.355 174.900 -0.178 0.000 0.989 248 G CA 1.128 46.139 45.100 -0.149 0.000 0.676 248 G HN 2.024 nan 8.290 nan 0.000 0.522 249 A N 0.838 123.580 122.820 -0.130 0.000 1.917 249 A HA -0.039 4.282 4.320 0.000 0.000 0.219 249 A C 2.158 179.744 177.584 0.004 0.000 1.182 249 A CA 2.279 54.273 52.037 -0.071 0.000 0.633 249 A CB -0.279 18.710 19.000 -0.018 0.000 0.819 249 A HN 1.062 nan 8.150 nan 0.000 0.448 250 E N 0.322 120.522 120.200 -0.001 0.000 2.511 250 E HA 0.042 4.392 4.350 0.000 0.000 0.196 250 E C 0.471 177.089 176.600 0.031 0.000 1.066 250 E CA -0.025 56.389 56.400 0.024 0.000 0.871 250 E CB -0.582 29.127 29.700 0.014 0.000 0.863 250 E HN 0.601 nan 8.360 nan 0.000 0.520 251 L N 0.219 121.453 121.223 0.018 0.000 2.456 251 L HA 0.286 4.626 4.340 0.000 0.000 0.257 251 L C 1.933 178.858 176.870 0.092 0.000 1.162 251 L CA -0.054 54.804 54.840 0.031 0.000 0.808 251 L CB 0.552 42.607 42.059 -0.008 0.000 1.136 251 L HN 0.049 nan 8.230 nan 0.000 0.466 252 G N -0.308 108.540 108.800 0.081 0.000 2.549 252 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 252 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 252 G C 0.655 175.639 174.900 0.140 0.000 1.100 252 G CA 0.262 45.416 45.100 0.090 0.000 0.739 252 G HN 0.514 nan 8.290 nan 0.000 0.577 253 Y N 0.000 120.302 120.300 0.003 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758