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 1ykp_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.480 122.052 120.570 0.003 0.000 2.471 2 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 2 I C 0.416 176.534 176.117 0.003 0.000 1.079 2 I CA -0.007 61.294 61.300 0.003 0.000 1.398 2 I CB 0.339 38.340 38.000 0.003 0.000 1.403 2 I HN 0.280 nan 8.210 nan 0.000 0.530 3 E N 6.106 126.308 120.200 0.003 0.000 2.156 3 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 3 E C -0.411 176.191 176.600 0.003 0.000 0.965 3 E CA -0.868 55.533 56.400 0.003 0.000 0.789 3 E CB 2.350 32.051 29.700 0.002 0.000 1.098 3 E HN 0.225 nan 8.360 nan 0.000 0.397 4 L N 1.699 122.924 121.223 0.003 0.000 2.569 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.247 4 L C 0.591 177.463 176.870 0.003 0.000 1.135 4 L CA -0.848 53.994 54.840 0.003 0.000 0.812 4 L CB -0.059 42.002 42.059 0.004 0.000 1.431 4 L HN 0.467 nan 8.230 nan 0.000 0.499 5 L N 2.808 124.032 121.223 0.002 0.000 2.490 5 L HA 0.168 4.508 4.340 -0.000 0.000 0.274 5 L C -1.694 175.178 176.870 0.003 0.000 1.201 5 L CA -1.243 53.598 54.840 0.002 0.000 0.869 5 L CB -0.237 41.823 42.059 0.002 0.000 1.123 5 L HN 0.505 nan 8.230 nan 0.000 0.484 6 P HA 0.090 nan 4.420 nan 0.000 0.277 6 P C -0.780 176.522 177.300 0.004 0.000 1.240 6 P CA -0.637 62.465 63.100 0.003 0.000 0.798 6 P CB 0.974 32.676 31.700 0.002 0.000 0.979 7 E N 0.856 121.060 120.200 0.006 0.000 2.376 7 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 7 E C -0.341 176.265 176.600 0.010 0.000 1.009 7 E CA -0.200 56.206 56.400 0.010 0.000 0.902 7 E CB 0.302 30.009 29.700 0.013 0.000 0.972 7 E HN 0.349 nan 8.360 nan 0.000 0.439 8 T N 6.255 120.815 114.554 0.011 0.000 2.933 8 T HA 0.045 4.395 4.350 -0.000 0.000 0.306 8 T C -2.147 172.563 174.700 0.016 0.000 1.045 8 T CA -0.670 61.437 62.100 0.010 0.000 1.143 8 T CB 0.367 69.240 68.868 0.009 0.000 1.003 8 T HN 0.424 nan 8.240 nan 0.000 0.540 9 P HA 0.233 nan 4.420 nan 0.000 0.275 9 P C -0.317 177.000 177.300 0.028 0.000 1.228 9 P CA -0.389 62.721 63.100 0.016 0.000 0.786 9 P CB 0.621 32.326 31.700 0.009 0.000 0.927 10 S N 2.161 117.884 115.700 0.038 0.000 2.579 10 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 10 S C -0.489 174.138 174.600 0.046 0.000 1.345 10 S CA -0.170 58.069 58.200 0.064 0.000 1.031 10 S CB -0.184 63.063 63.200 0.078 0.000 0.892 10 S HN 0.256 nan 8.310 nan 0.000 0.529 11 Q N 1.689 121.521 119.800 0.054 0.000 2.389 11 Q HA 0.259 4.599 4.340 -0.000 0.000 0.277 11 Q C -0.142 175.890 176.000 0.054 0.000 1.082 11 Q CA -0.584 55.241 55.803 0.037 0.000 0.810 11 Q CB 1.690 30.440 28.738 0.020 0.000 1.374 11 Q HN 0.826 nan 8.270 nan 0.000 0.422 12 T N 0.108 114.686 114.554 0.039 0.000 2.854 12 T HA 0.047 4.397 4.350 -0.000 0.000 0.336 12 T C 1.027 175.755 174.700 0.046 0.000 1.095 12 T CA 0.943 63.072 62.100 0.048 0.000 1.118 12 T CB 0.400 69.279 68.868 0.017 0.000 1.025 12 T HN 0.660 nan 8.240 nan 0.000 0.549 13 A N 2.809 125.668 122.820 0.065 0.000 2.218 13 A HA 0.544 4.864 4.320 -0.000 0.000 0.209 13 A C 1.431 178.980 177.584 -0.057 0.000 1.168 13 A CA 0.827 52.864 52.037 0.001 0.000 0.804 13 A CB -1.223 17.798 19.000 0.035 0.000 0.834 13 A HN 1.949 nan 8.150 nan 0.000 0.482 14 G N -0.310 108.465 108.800 -0.042 0.000 2.877 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.279 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.279 14 G C -1.062 173.734 174.900 -0.174 0.000 1.431 14 G CA -0.135 44.914 45.100 -0.086 0.000 0.883 14 G HN 0.204 nan 8.290 nan 0.000 0.547 15 P HA -0.063 nan 4.420 nan 0.000 0.219 15 P C 0.925 177.900 177.300 -0.542 0.000 1.150 15 P CA 1.775 64.598 63.100 -0.461 0.000 0.814 15 P CB -0.031 31.223 31.700 -0.743 0.000 0.787 16 Y N -0.793 119.480 120.300 -0.045 0.000 2.495 16 Y HA 0.112 4.662 4.550 -0.000 0.000 0.293 16 Y C 2.379 178.188 175.900 -0.151 0.000 1.186 16 Y CA -0.598 57.465 58.100 -0.061 0.000 1.266 16 Y CB -1.357 37.084 38.460 -0.033 0.000 1.101 16 Y HN -0.218 nan 8.280 nan 0.000 0.517 17 V N 0.518 120.297 119.914 -0.224 0.000 2.363 17 V HA -0.415 3.705 4.120 -0.000 0.000 0.254 17 V C 1.890 177.777 176.094 -0.345 0.000 1.074 17 V CA 2.551 64.640 62.300 -0.352 0.000 1.069 17 V CB -0.294 31.262 31.823 -0.444 0.000 0.659 17 V HN 0.603 nan 8.190 nan 0.000 0.455 18 H N 0.431 119.474 119.070 -0.044 0.000 2.387 18 H HA -0.129 4.427 4.556 0.000 0.000 0.299 18 H C 2.306 177.607 175.328 -0.045 0.000 1.099 18 H CA 2.035 58.069 56.048 -0.024 0.000 1.315 18 H CB -0.420 29.383 29.762 0.069 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -1.244 119.376 120.570 0.083 0.000 2.335 19 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 19 I C 2.057 178.157 176.117 -0.029 0.000 1.129 19 I CA 2.043 63.359 61.300 0.026 0.000 1.402 19 I CB -0.402 37.608 38.000 0.017 0.000 1.069 19 I HN 0.236 nan 8.210 nan 0.000 0.424 20 G N 0.663 109.421 108.800 -0.071 0.000 3.159 20 G HA2 0.400 4.360 3.960 -0.000 0.000 0.232 20 G HA3 0.400 4.360 3.960 -0.000 0.000 0.232 20 G C 1.187 176.011 174.900 -0.127 0.000 1.116 20 G CA -0.117 44.925 45.100 -0.096 0.000 0.767 20 G HN 0.410 nan 8.290 nan 0.000 0.547 21 L N -0.659 120.466 121.223 -0.163 0.000 3.515 21 L HA 0.463 4.803 4.340 -0.000 0.000 0.322 21 L C 0.546 177.440 176.870 0.040 0.000 1.225 21 L CA 0.189 54.919 54.840 -0.183 0.000 1.104 21 L CB 1.143 42.810 42.059 -0.654 0.000 1.506 21 L HN 0.137 nan 8.230 nan 0.000 0.624 22 A N -0.000 122.848 122.820 0.047 0.000 3.330 22 A HA 0.367 4.687 4.320 -0.000 0.000 0.256 22 A C 0.340 177.861 177.584 -0.105 0.000 1.185 22 A CA -0.327 51.755 52.037 0.074 0.000 0.940 22 A CB 0.011 19.324 19.000 0.521 0.000 1.397 22 A HN 0.046 nan 8.150 nan 0.000 0.678 23 L N 0.436 121.576 121.223 -0.139 0.000 1.978 23 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 23 L C 2.425 179.195 176.870 -0.167 0.000 1.075 23 L CA 2.684 57.450 54.840 -0.122 0.000 0.767 23 L CB -0.499 41.503 42.059 -0.096 0.000 0.890 23 L HN 0.814 nan 8.230 nan 0.000 0.434 24 E N -0.903 119.124 120.200 -0.289 0.000 2.065 24 E HA -0.310 4.040 4.350 -0.000 0.000 0.201 24 E C 2.209 178.687 176.600 -0.204 0.000 1.016 24 E CA 1.542 57.783 56.400 -0.266 0.000 0.818 24 E CB -0.214 29.235 29.700 -0.418 0.000 0.749 24 E HN 0.489 nan 8.360 nan 0.000 0.453 25 A N 0.731 123.387 122.820 -0.274 0.000 1.940 25 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 25 A C 2.284 179.801 177.584 -0.112 0.000 1.176 25 A CA 1.835 53.760 52.037 -0.187 0.000 0.631 25 A CB -0.761 18.107 19.000 -0.220 0.000 0.814 25 A HN 0.389 nan 8.150 nan 0.000 0.446 26 A N -1.428 121.370 122.820 -0.037 0.000 2.239 26 A HA 0.377 4.697 4.320 -0.000 0.000 0.209 26 A C 1.757 179.345 177.584 0.006 0.000 1.171 26 A CA 1.211 53.279 52.037 0.051 0.000 0.768 26 A CB -1.288 17.767 19.000 0.092 0.000 0.790 26 A HN 1.996 nan 8.150 nan 0.000 0.478 27 G N -0.485 108.296 108.800 -0.033 0.000 2.221 27 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 27 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 27 G C -0.258 174.621 174.900 -0.036 0.000 1.041 27 G CA 0.285 45.364 45.100 -0.035 0.000 0.807 27 G HN 0.512 nan 8.290 nan 0.000 0.502 28 N N 0.572 119.244 118.700 -0.046 0.000 2.443 28 N HA 0.606 5.346 4.740 -0.000 0.000 0.293 28 N C -2.050 173.429 175.510 -0.051 0.000 1.159 28 N CA -1.620 51.404 53.050 -0.043 0.000 0.904 28 N CB 1.481 39.946 38.487 -0.038 0.000 1.214 28 N HN 0.124 nan 8.380 nan 0.000 0.513 29 P HA 0.038 nan 4.420 nan 0.000 0.268 29 P C 0.004 177.277 177.300 -0.044 0.000 1.205 29 P CA -0.067 63.010 63.100 -0.038 0.000 0.771 29 P CB 0.265 31.948 31.700 -0.028 0.000 0.858 30 T N 1.231 115.757 114.554 -0.046 0.000 2.810 30 T HA 0.431 4.781 4.350 -0.000 0.000 0.277 30 T C 0.508 175.195 174.700 -0.020 0.000 0.973 30 T CA -0.708 61.366 62.100 -0.044 0.000 0.949 30 T CB 0.942 69.779 68.868 -0.052 0.000 1.075 30 T HN 0.314 nan 8.240 nan 0.000 0.537 31 R N 0.142 120.636 120.500 -0.009 0.000 2.607 31 R HA 0.347 4.687 4.340 -0.000 0.000 0.261 31 R C 1.033 177.343 176.300 0.017 0.000 1.051 31 R CA -0.813 55.289 56.100 0.005 0.000 1.110 31 R CB 0.485 30.790 30.300 0.009 0.000 1.158 31 R HN 0.669 nan 8.270 nan 0.000 0.543 32 D N 0.936 121.350 120.400 0.023 0.000 2.133 32 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 32 D C -0.025 176.304 176.300 0.048 0.000 0.997 32 D CA 1.699 55.717 54.000 0.030 0.000 0.840 32 D CB 0.224 41.041 40.800 0.029 0.000 0.947 32 D HN 0.396 nan 8.370 nan 0.000 0.452 33 Q N 0.477 120.314 119.800 0.061 0.000 2.333 33 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 33 Q C -0.634 175.437 176.000 0.118 0.000 1.007 33 Q CA -0.424 55.437 55.803 0.097 0.000 0.810 33 Q CB 2.054 30.855 28.738 0.106 0.000 1.264 33 Q HN -0.010 nan 8.270 nan 0.000 0.452 34 E N 2.494 122.789 120.200 0.159 0.000 2.288 34 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 34 E C -0.723 176.066 176.600 0.315 0.000 0.885 34 E CA -0.784 55.729 56.400 0.189 0.000 0.767 34 E CB 2.324 32.110 29.700 0.142 0.000 1.220 34 E HN 0.555 nan 8.360 nan 0.000 0.427 35 I N 2.335 123.099 120.570 0.324 0.000 2.291 35 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 35 I C 0.246 176.673 176.117 0.516 0.000 1.064 35 I CA -0.242 61.279 61.300 0.368 0.000 1.269 35 I CB 0.688 38.802 38.000 0.190 0.000 1.418 35 I HN 0.274 nan 8.210 nan 0.000 0.485 36 W N 5.537 126.958 121.300 0.201 0.000 4.003 36 W HA 0.173 4.833 4.660 -0.000 0.000 0.413 36 W C 0.456 177.047 176.519 0.121 0.000 1.209 36 W CA -0.473 56.962 57.345 0.150 0.000 0.900 36 W CB 1.190 30.737 29.460 0.144 0.000 2.040 36 W HN 0.503 nan 8.180 nan 0.000 0.640 37 N N 1.165 119.507 118.700 -0.597 0.000 2.314 37 N HA 0.065 4.805 4.740 -0.000 0.000 0.200 37 N C -0.463 175.036 175.510 -0.018 0.000 1.135 37 N CA 0.193 52.993 53.050 -0.416 0.000 0.835 37 N CB -0.117 37.977 38.487 -0.655 0.000 0.989 37 N HN 0.136 nan 8.380 nan 0.000 0.478 38 R N 0.601 121.157 120.500 0.093 0.000 2.275 38 R HA 0.300 4.640 4.340 -0.000 0.000 0.326 38 R C -0.009 176.326 176.300 0.058 0.000 0.973 38 R CA -0.567 55.616 56.100 0.139 0.000 0.854 38 R CB 1.234 31.622 30.300 0.146 0.000 1.156 38 R HN 0.036 nan 8.270 nan 0.000 0.487 39 L N 1.620 122.854 121.223 0.019 0.000 2.354 39 L HA 0.238 4.578 4.340 -0.000 0.000 0.212 39 L C 0.743 177.518 176.870 -0.159 0.000 1.091 39 L CA 0.969 55.724 54.840 -0.142 0.000 0.828 39 L CB 0.219 42.142 42.059 -0.226 0.000 0.973 39 L HN 0.575 nan 8.230 nan 0.000 0.461 40 A N -0.791 122.068 122.820 0.065 0.000 2.371 40 A HA 0.590 4.910 4.320 -0.000 0.000 0.311 40 A C -0.365 177.320 177.584 0.168 0.000 1.068 40 A CA -0.626 51.516 52.037 0.174 0.000 0.744 40 A CB 1.038 20.136 19.000 0.164 0.000 1.239 40 A HN -0.011 nan 8.150 nan 0.000 0.435 41 K N 2.012 122.514 120.400 0.169 0.000 2.118 41 K HA 0.356 4.676 4.320 -0.000 0.000 0.264 41 K C -1.800 174.939 176.600 0.231 0.000 1.000 41 K CA -1.887 54.490 56.287 0.149 0.000 0.929 41 K CB 1.136 33.694 32.500 0.097 0.000 1.021 41 K HN 0.324 nan 8.250 nan 0.000 0.463 42 P HA -0.208 nan 4.420 nan 0.000 0.218 42 P C -0.005 177.310 177.300 0.024 0.000 1.146 42 P CA 1.318 64.449 63.100 0.052 0.000 0.820 42 P CB 0.119 31.813 31.700 -0.009 0.000 0.778 43 D N -1.627 118.816 120.400 0.071 0.000 2.460 43 D HA 0.191 4.831 4.640 -0.000 0.000 0.229 43 D C 0.221 176.584 176.300 0.106 0.000 1.170 43 D CA -0.324 53.709 54.000 0.056 0.000 0.827 43 D CB -0.121 40.699 40.800 0.034 0.000 0.973 43 D HN 0.022 nan 8.370 nan 0.000 0.496 44 A N 1.857 124.799 122.820 0.204 0.000 2.293 44 A HA 0.554 4.874 4.320 -0.000 0.000 0.302 44 A C -2.294 175.392 177.584 0.170 0.000 1.119 44 A CA -1.254 50.884 52.037 0.168 0.000 0.823 44 A CB 0.519 19.629 19.000 0.182 0.000 1.097 44 A HN 0.059 nan 8.150 nan 0.000 0.491 45 P HA 0.510 nan 4.420 nan 0.000 0.275 45 P C 0.306 177.563 177.300 -0.072 0.000 1.228 45 P CA 0.858 63.953 63.100 -0.009 0.000 0.786 45 P CB 1.077 32.739 31.700 -0.063 0.000 0.927 46 G N 0.868 109.641 108.800 -0.045 0.000 2.408 46 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.682 46 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.682 46 G C -1.389 173.500 174.900 -0.017 0.000 1.303 46 G CA -0.783 44.252 45.100 -0.108 0.000 0.966 46 G HN 0.674 nan 8.290 nan 0.000 0.560 47 E N 0.502 120.667 120.200 -0.059 0.000 2.105 47 E HA 0.269 4.619 4.350 -0.000 0.000 0.285 47 E C 0.145 176.776 176.600 0.051 0.000 1.055 47 E CA -0.570 55.845 56.400 0.024 0.000 0.843 47 E CB -0.014 29.671 29.700 -0.024 0.000 1.067 47 E HN 0.506 nan 8.360 nan 0.000 0.398 48 H N 5.434 124.503 119.070 -0.002 0.000 3.107 48 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 48 H C 0.476 175.842 175.328 0.064 0.000 0.981 48 H CA 0.452 56.525 56.048 0.041 0.000 1.443 48 H CB 0.103 29.900 29.762 0.058 0.000 1.479 48 H HN 0.465 nan 8.280 nan 0.000 0.564 49 I N 0.932 121.590 120.570 0.147 0.000 2.957 49 I HA 0.462 4.632 4.170 -0.000 0.000 0.310 49 I C -1.135 175.083 176.117 0.169 0.000 1.063 49 I CA -1.467 59.940 61.300 0.178 0.000 1.033 49 I CB 2.188 40.336 38.000 0.248 0.000 1.230 49 I HN 0.240 nan 8.210 nan 0.000 0.447 50 L N 4.305 125.620 121.223 0.152 0.000 2.356 50 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 50 L C -1.454 175.472 176.870 0.093 0.000 0.996 50 L CA -0.268 54.605 54.840 0.055 0.000 0.822 50 L CB 1.524 43.604 42.059 0.034 0.000 1.256 50 L HN 0.658 nan 8.230 nan 0.000 0.413 51 L N 5.549 126.820 121.223 0.079 0.000 2.322 51 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 51 L C -1.156 175.679 176.870 -0.058 0.000 1.012 51 L CA -1.105 53.817 54.840 0.136 0.000 0.815 51 L CB 1.803 44.055 42.059 0.321 0.000 1.295 51 L HN 0.572 nan 8.230 nan 0.000 0.438 52 L N -0.351 120.669 121.223 -0.339 0.000 2.518 52 L HA 1.053 5.393 4.340 -0.000 0.000 0.257 52 L C -0.474 175.744 176.870 -1.087 0.000 0.980 52 L CA -0.706 53.635 54.840 -0.833 0.000 0.837 52 L CB 0.980 42.787 42.059 -0.421 0.000 1.410 52 L HN 0.673 nan 8.230 nan 0.000 0.410 53 G N 0.261 108.094 108.800 -1.612 0.000 2.600 53 G HA2 0.691 4.651 3.960 -0.000 0.000 0.293 53 G HA3 0.691 4.651 3.960 -0.000 0.000 0.293 53 G C -1.999 172.515 174.900 -0.644 0.000 1.408 53 G CA -0.550 44.058 45.100 -0.819 0.000 0.782 53 G HN 0.694 nan 8.290 nan 0.000 0.482 54 Q N -1.344 118.325 119.800 -0.218 0.000 2.451 54 Q HA 0.661 5.001 4.340 -0.000 0.000 0.281 54 Q C -1.333 174.587 176.000 -0.132 0.000 1.099 54 Q CA -0.918 54.772 55.803 -0.187 0.000 0.806 54 Q CB 3.387 31.979 28.738 -0.243 0.000 1.419 54 Q HN 0.352 nan 8.270 nan 0.000 0.427 55 V N 2.059 121.821 119.914 -0.254 0.000 2.409 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 55 V C -1.370 174.474 176.094 -0.416 0.000 1.020 55 V CA -0.588 61.607 62.300 -0.174 0.000 0.848 55 V CB 0.573 32.395 31.823 -0.002 0.000 0.990 55 V HN 0.603 nan 8.190 nan 0.000 0.430 56 Y N 2.752 123.055 120.300 0.006 0.000 2.457 56 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 56 Y C 0.470 176.367 175.900 -0.004 0.000 1.119 56 Y CA -0.928 57.169 58.100 -0.005 0.000 1.143 56 Y CB 1.467 39.910 38.460 -0.028 0.000 1.230 56 Y HN 0.812 nan 8.280 nan 0.000 0.469 57 D N -0.385 120.105 120.400 0.149 0.000 2.539 57 D HA 0.261 4.901 4.640 -0.000 0.000 0.280 57 D C 1.387 177.720 176.300 0.054 0.000 1.208 57 D CA -0.424 53.625 54.000 0.082 0.000 1.088 57 D CB 0.041 40.878 40.800 0.062 0.000 1.149 57 D HN 0.607 nan 8.370 nan 0.000 0.596 58 G N -1.352 107.460 108.800 0.021 0.000 2.534 58 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 58 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 58 G C 0.798 175.664 174.900 -0.056 0.000 1.128 58 G CA 0.106 45.202 45.100 -0.008 0.000 0.784 58 G HN 0.450 nan 8.290 nan 0.000 0.542 59 N N 0.548 119.189 118.700 -0.099 0.000 2.268 59 N HA 0.136 4.876 4.740 -0.000 0.000 0.204 59 N C 1.532 176.763 175.510 -0.465 0.000 1.124 59 N CA 0.701 53.597 53.050 -0.255 0.000 0.838 59 N CB 0.580 38.918 38.487 -0.249 0.000 0.994 59 N HN 0.351 nan 8.380 nan 0.000 0.489 60 G N 0.666 109.322 108.800 -0.239 0.000 2.143 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G C -0.364 174.517 174.900 -0.032 0.000 0.981 60 G CA 0.062 45.057 45.100 -0.174 0.000 0.665 60 G HN 0.569 nan 8.290 nan 0.000 0.528 61 H N -0.778 118.396 119.070 0.174 0.000 2.479 61 H HA 0.631 5.187 4.556 -0.000 0.000 0.335 61 H C 0.869 176.222 175.328 0.042 0.000 1.142 61 H CA -1.172 54.944 56.048 0.114 0.000 1.234 61 H CB 1.156 30.942 29.762 0.039 0.000 1.503 61 H HN 0.196 nan 8.280 nan 0.000 0.510 62 L N 2.117 123.377 121.223 0.061 0.000 2.453 62 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 62 L C -0.191 176.589 176.870 -0.150 0.000 1.182 62 L CA -0.470 54.258 54.840 -0.188 0.000 0.858 62 L CB 0.294 42.219 42.059 -0.222 0.000 1.120 62 L HN 0.365 nan 8.230 nan 0.000 0.474 63 V N 4.676 124.487 119.914 -0.172 0.000 2.339 63 V HA 0.165 4.285 4.120 -0.000 0.000 0.261 63 V C 1.024 177.033 176.094 -0.141 0.000 1.058 63 V CA -0.153 62.074 62.300 -0.121 0.000 0.897 63 V CB 0.516 32.303 31.823 -0.061 0.000 1.052 63 V HN 0.693 nan 8.190 nan 0.000 0.480 64 R N 2.030 122.377 120.500 -0.255 0.000 2.334 64 R HA 0.105 4.445 4.340 -0.000 0.000 0.220 64 R C 0.162 176.406 176.300 -0.094 0.000 0.917 64 R CA 0.240 56.164 56.100 -0.293 0.000 1.073 64 R CB 0.160 30.014 30.300 -0.743 0.000 1.056 64 R HN 0.827 nan 8.270 nan 0.000 0.506 65 D N -0.703 119.719 120.400 0.037 0.000 2.571 65 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 65 D C -0.075 176.374 176.300 0.248 0.000 1.267 65 D CA -0.421 53.733 54.000 0.258 0.000 0.823 65 D CB 0.140 41.083 40.800 0.238 0.000 1.056 65 D HN -0.050 nan 8.370 nan 0.000 0.494 66 S N -0.092 115.739 115.700 0.218 0.000 2.603 66 S HA 0.565 5.035 4.470 -0.000 0.000 0.268 66 S C -0.345 174.464 174.600 0.348 0.000 1.317 66 S CA -0.842 57.494 58.200 0.226 0.000 1.012 66 S CB 0.913 64.183 63.200 0.115 0.000 0.926 66 S HN 0.266 nan 8.310 nan 0.000 0.539 67 F N 1.352 121.397 119.950 0.159 0.000 2.573 67 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 67 F C -2.188 173.713 175.800 0.168 0.000 1.148 67 F CA -1.190 56.914 58.000 0.173 0.000 0.940 67 F CB 1.006 40.093 39.000 0.144 0.000 1.214 67 F HN 0.518 nan 8.300 nan 0.000 0.448 68 L N 5.147 125.812 121.223 -0.930 0.000 2.362 68 L HA 0.581 4.920 4.340 -0.000 0.000 0.271 68 L C -0.728 175.690 176.870 -0.753 0.000 1.002 68 L CA -0.530 53.903 54.840 -0.680 0.000 0.818 68 L CB 2.100 43.747 42.059 -0.687 0.000 1.298 68 L HN 0.563 nan 8.230 nan 0.000 0.420 69 E N 1.676 121.647 120.200 -0.381 0.000 2.222 69 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 69 E C -1.267 175.218 176.600 -0.191 0.000 0.884 69 E CA -0.768 55.448 56.400 -0.306 0.000 0.764 69 E CB 2.958 32.689 29.700 0.051 0.000 1.169 69 E HN 0.425 nan 8.360 nan 0.000 0.413 70 V N -0.317 119.423 119.914 -0.290 0.000 2.914 70 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 70 V C -1.058 175.130 176.094 0.157 0.000 1.084 70 V CA -0.920 61.335 62.300 -0.075 0.000 0.963 70 V CB 2.338 34.074 31.823 -0.145 0.000 1.025 70 V HN 0.828 nan 8.190 nan 0.000 0.432 71 W N 4.497 125.827 121.300 0.050 0.000 3.211 71 W HA 0.681 5.341 4.660 0.000 0.000 0.335 71 W C -1.747 174.901 176.519 0.216 0.000 1.113 71 W CA -0.512 56.948 57.345 0.193 0.000 1.235 71 W CB 2.126 31.732 29.460 0.244 0.000 1.365 71 W HN 1.013 nan 8.180 nan 0.000 0.476 72 Q N 3.742 123.517 119.800 -0.041 0.000 2.391 72 Q HA 0.705 5.044 4.340 -0.000 0.000 0.279 72 Q C -1.186 174.485 176.000 -0.548 0.000 1.028 72 Q CA -0.986 54.686 55.803 -0.219 0.000 0.836 72 Q CB 1.972 30.643 28.738 -0.110 0.000 1.414 72 Q HN 0.440 nan 8.270 nan 0.000 0.397 73 A N 1.828 124.014 122.820 -1.056 0.000 2.466 73 A HA 0.308 4.628 4.320 -0.000 0.000 0.238 73 A C -0.021 177.251 177.584 -0.521 0.000 1.074 73 A CA 0.284 51.672 52.037 -1.081 0.000 0.774 73 A CB -0.146 18.201 19.000 -1.089 0.000 1.015 73 A HN 0.870 nan 8.150 nan 0.000 0.498 74 D N 1.041 121.140 120.400 -0.502 0.000 2.274 74 D HA 0.301 4.941 4.640 -0.000 0.000 0.256 74 D C 1.250 177.201 176.300 -0.582 0.000 1.274 74 D CA 0.310 53.800 54.000 -0.851 0.000 0.998 74 D CB -0.104 40.154 40.800 -0.904 0.000 1.139 74 D HN 0.471 nan 8.370 nan 0.000 0.540 75 A N -0.667 121.810 122.820 -0.573 0.000 2.019 75 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 75 A C 1.410 178.830 177.584 -0.273 0.000 1.164 75 A CA 1.105 52.920 52.037 -0.369 0.000 0.644 75 A CB -0.675 18.131 19.000 -0.325 0.000 0.805 75 A HN 0.580 nan 8.150 nan 0.000 0.449 76 N N -0.471 118.075 118.700 -0.256 0.000 2.276 76 N HA 0.211 4.951 4.740 -0.000 0.000 0.212 76 N C 0.809 176.207 175.510 -0.187 0.000 1.127 76 N CA 0.751 53.693 53.050 -0.181 0.000 0.834 76 N CB 0.439 38.845 38.487 -0.135 0.000 1.014 76 N HN 0.579 nan 8.380 nan 0.000 0.491 77 G N 1.323 109.970 108.800 -0.255 0.000 2.225 77 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 77 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 77 G C -0.474 174.255 174.900 -0.284 0.000 1.060 77 G CA -0.073 44.862 45.100 -0.275 0.000 0.833 77 G HN 0.422 nan 8.290 nan 0.000 0.498 78 E N -0.898 119.114 120.200 -0.312 0.000 2.222 78 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 78 E C -0.903 175.511 176.600 -0.310 0.000 0.884 78 E CA -1.003 55.261 56.400 -0.226 0.000 0.764 78 E CB 1.481 31.114 29.700 -0.111 0.000 1.169 78 E HN 0.280 nan 8.360 nan 0.000 0.413 79 Y N 1.972 122.188 120.300 -0.139 0.000 2.539 79 Y HA 0.014 4.564 4.550 0.000 0.000 0.352 79 Y C 0.369 176.228 175.900 -0.070 0.000 1.004 79 Y CA -0.425 57.526 58.100 -0.248 0.000 1.278 79 Y CB 0.531 38.846 38.460 -0.242 0.000 1.136 79 Y HN 0.187 nan 8.280 nan 0.000 0.528 80 Q N 3.875 123.729 119.800 0.089 0.000 2.369 80 Q HA 0.012 4.352 4.340 -0.000 0.000 0.247 80 Q C 0.623 176.795 176.000 0.287 0.000 1.083 80 Q CA -0.150 55.758 55.803 0.175 0.000 0.905 80 Q CB 0.410 29.263 28.738 0.191 0.000 1.305 80 Q HN 0.749 nan 8.270 nan 0.000 0.465 81 D N 0.189 120.798 120.400 0.347 0.000 2.348 81 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 81 D C -0.047 176.430 176.300 0.295 0.000 0.998 81 D CA -0.014 54.257 54.000 0.451 0.000 0.873 81 D CB 0.319 41.365 40.800 0.410 0.000 0.925 81 D HN 0.269 nan 8.370 nan 0.000 0.524 82 A N 0.860 123.811 122.820 0.218 0.000 2.666 82 A HA 0.235 4.555 4.320 -0.000 0.000 0.312 82 A C -0.842 176.859 177.584 0.194 0.000 1.471 82 A CA -0.595 51.542 52.037 0.166 0.000 1.134 82 A CB -0.908 18.160 19.000 0.113 0.000 1.129 82 A HN 0.254 nan 8.150 nan 0.000 0.539 83 Y N 3.263 123.615 120.300 0.086 0.000 2.526 83 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 83 Y C 0.280 176.222 175.900 0.070 0.000 1.156 83 Y CA 0.949 59.102 58.100 0.089 0.000 1.419 83 Y CB 0.386 38.895 38.460 0.082 0.000 1.250 83 Y HN 0.690 nan 8.280 nan 0.000 0.540 84 N N 5.875 124.388 118.700 -0.313 0.000 2.455 84 N HA 0.136 4.876 4.740 -0.000 0.000 0.285 84 N C -0.241 175.081 175.510 -0.315 0.000 1.080 84 N CA -0.438 52.499 53.050 -0.187 0.000 0.932 84 N CB 1.294 39.742 38.487 -0.065 0.000 1.610 84 N HN 0.836 nan 8.380 nan 0.000 0.493 85 L N 1.776 122.899 121.223 -0.166 0.000 2.549 85 L HA 0.014 4.354 4.340 -0.000 0.000 0.229 85 L C 1.521 178.349 176.870 -0.069 0.000 1.158 85 L CA 0.912 55.680 54.840 -0.120 0.000 0.842 85 L CB 0.067 42.133 42.059 0.012 0.000 0.952 85 L HN 0.577 nan 8.230 nan 0.000 0.452 86 E N -0.388 119.780 120.200 -0.053 0.000 2.190 86 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 86 E C 0.360 176.943 176.600 -0.027 0.000 0.978 86 E CA -0.253 56.133 56.400 -0.024 0.000 0.839 86 E CB 0.287 29.983 29.700 -0.007 0.000 0.787 86 E HN 0.411 nan 8.360 nan 0.000 0.473 87 N N 0.632 119.302 118.700 -0.051 0.000 2.345 87 N HA -0.085 4.655 4.740 -0.000 0.000 0.243 87 N C 0.440 175.946 175.510 -0.008 0.000 1.246 87 N CA 0.432 53.466 53.050 -0.026 0.000 0.863 87 N CB 0.648 39.105 38.487 -0.051 0.000 1.096 87 N HN 0.086 nan 8.380 nan 0.000 0.446 88 A N 1.078 123.924 122.820 0.043 0.000 2.066 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 88 A C 0.220 177.897 177.584 0.155 0.000 1.157 88 A CA 0.921 53.008 52.037 0.083 0.000 0.670 88 A CB -0.207 18.847 19.000 0.090 0.000 0.804 88 A HN 0.531 nan 8.150 nan 0.000 0.453 89 F N 0.182 120.112 119.950 -0.033 0.000 2.562 89 F HA 0.473 5.000 4.527 -0.000 0.000 0.319 89 F C -1.278 174.498 175.800 -0.040 0.000 1.154 89 F CA -1.440 56.534 58.000 -0.043 0.000 0.931 89 F CB 1.419 40.382 39.000 -0.061 0.000 1.198 89 F HN -0.064 nan 8.300 nan 0.000 0.444 90 N N 3.125 121.322 118.700 -0.840 0.000 2.372 90 N HA 0.209 4.949 4.740 -0.000 0.000 0.291 90 N C 0.107 175.160 175.510 -0.761 0.000 1.024 90 N CA -0.269 52.466 53.050 -0.525 0.000 0.873 90 N CB 2.182 40.455 38.487 -0.358 0.000 1.206 90 N HN 0.532 nan 8.380 nan 0.000 0.486 91 S N 0.875 116.441 115.700 -0.223 0.000 2.561 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 91 S C 0.182 174.938 174.600 0.261 0.000 0.977 91 S CA 0.308 58.436 58.200 -0.121 0.000 0.926 91 S CB -0.147 62.901 63.200 -0.254 0.000 0.769 91 S HN 0.525 nan 8.310 nan 0.000 0.533 92 F N 0.735 120.880 119.950 0.325 0.000 2.480 92 F HA 0.703 5.230 4.527 -0.000 0.000 0.329 92 F C 0.279 176.217 175.800 0.230 0.000 1.091 92 F CA -0.415 57.822 58.000 0.394 0.000 0.972 92 F CB 1.258 40.521 39.000 0.437 0.000 1.150 92 F HN 0.004 nan 8.300 nan 0.000 0.467 93 G N 4.075 112.447 108.800 -0.714 0.000 2.749 93 G HA2 0.694 4.654 3.960 -0.000 0.000 0.300 93 G HA3 0.694 4.654 3.960 -0.000 0.000 0.300 93 G C -2.048 172.379 174.900 -0.788 0.000 1.352 93 G CA -1.215 43.555 45.100 -0.549 0.000 0.789 93 G HN 0.816 nan 8.290 nan 0.000 0.509 94 R N -0.976 119.211 120.500 -0.522 0.000 2.626 94 R HA 0.763 5.103 4.340 -0.000 0.000 0.274 94 R C -1.664 174.112 176.300 -0.873 0.000 1.031 94 R CA -0.713 55.058 56.100 -0.547 0.000 0.898 94 R CB 1.750 31.943 30.300 -0.178 0.000 1.222 94 R HN 0.690 nan 8.270 nan 0.000 0.455 95 T N 0.023 114.067 114.554 -0.850 0.000 2.864 95 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 95 T C -1.584 172.928 174.700 -0.312 0.000 1.166 95 T CA -0.213 61.354 62.100 -0.887 0.000 1.007 95 T CB 1.966 70.508 68.868 -0.544 0.000 1.219 95 T HN 0.869 nan 8.240 nan 0.000 0.506 96 A N 1.137 124.033 122.820 0.127 0.000 2.566 96 A HA 0.837 5.156 4.320 -0.000 0.000 0.292 96 A C -0.214 177.576 177.584 0.343 0.000 1.112 96 A CA -0.530 51.715 52.037 0.348 0.000 0.707 96 A CB 1.384 20.783 19.000 0.665 0.000 1.302 96 A HN 1.123 nan 8.150 nan 0.000 0.409 97 T N -0.594 114.147 114.554 0.311 0.000 2.795 97 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 97 T C 0.131 174.935 174.700 0.173 0.000 0.980 97 T CA 0.223 62.469 62.100 0.243 0.000 1.012 97 T CB 0.900 69.891 68.868 0.206 0.000 0.936 97 T HN 1.545 nan 8.240 nan 0.000 0.457 98 T N 0.581 115.208 114.554 0.122 0.000 2.940 98 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 98 T C 0.813 175.596 174.700 0.139 0.000 1.045 98 T CA -1.021 61.142 62.100 0.106 0.000 1.018 98 T CB 0.891 69.788 68.868 0.048 0.000 1.151 98 T HN 0.416 nan 8.240 nan 0.000 0.529 99 F N 0.893 120.865 119.950 0.037 0.000 2.154 99 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 99 F C 2.198 178.016 175.800 0.030 0.000 1.087 99 F CA 1.624 59.645 58.000 0.036 0.000 1.274 99 F CB -0.207 38.815 39.000 0.036 0.000 1.009 99 F HN 0.601 nan 8.300 nan 0.000 0.485 100 D N 0.365 120.876 120.400 0.185 0.000 2.077 100 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 100 D C 1.229 177.578 176.300 0.082 0.000 0.986 100 D CA 1.314 55.380 54.000 0.111 0.000 0.829 100 D CB -0.688 40.168 40.800 0.093 0.000 0.983 100 D HN 0.138 nan 8.370 nan 0.000 0.453 101 A N 0.864 123.736 122.820 0.087 0.000 2.798 101 A HA 0.496 4.816 4.320 -0.000 0.000 0.316 101 A C 1.449 179.065 177.584 0.054 0.000 1.506 101 A CA 0.035 52.121 52.037 0.082 0.000 1.162 101 A CB 0.073 19.148 19.000 0.125 0.000 1.138 101 A HN 0.178 nan 8.150 nan 0.000 0.532 102 G N 1.081 109.885 108.800 0.007 0.000 2.470 102 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.220 102 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.220 102 G C 0.582 175.455 174.900 -0.045 0.000 1.121 102 G CA 0.657 45.729 45.100 -0.046 0.000 0.766 102 G HN 0.679 nan 8.290 nan 0.000 0.553 103 E N 0.307 120.492 120.200 -0.025 0.000 2.179 103 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 103 E C -0.024 176.601 176.600 0.041 0.000 0.945 103 E CA -1.248 55.107 56.400 -0.075 0.000 0.792 103 E CB 0.904 30.544 29.700 -0.099 0.000 1.125 103 E HN 0.352 nan 8.360 nan 0.000 0.397 104 W N 2.578 123.884 121.300 0.010 0.000 2.415 104 W HA 0.608 5.268 4.660 0.000 0.000 0.355 104 W C -0.845 175.669 176.519 -0.009 0.000 1.161 104 W CA -0.828 56.521 57.345 0.007 0.000 1.315 104 W CB 0.448 29.893 29.460 -0.025 0.000 1.261 104 W HN 0.495 nan 8.180 nan 0.000 0.636 105 T N -0.259 114.473 114.554 0.297 0.000 2.900 105 T HA 0.690 5.040 4.350 -0.000 0.000 0.303 105 T C -1.633 173.148 174.700 0.135 0.000 1.142 105 T CA -0.839 61.324 62.100 0.105 0.000 1.007 105 T CB 2.296 71.158 68.868 -0.009 0.000 1.156 105 T HN 0.502 nan 8.240 nan 0.000 0.490 106 L N 1.578 122.815 121.223 0.024 0.000 2.464 106 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 106 L C -1.299 175.453 176.870 -0.196 0.000 0.965 106 L CA -0.498 54.308 54.840 -0.056 0.000 0.833 106 L CB 1.933 44.038 42.059 0.078 0.000 1.296 106 L HN 0.823 nan 8.230 nan 0.000 0.405 107 H N 3.293 122.409 119.070 0.077 0.000 2.641 107 H HA 0.525 5.081 4.556 -0.000 0.000 0.295 107 H C -0.464 174.911 175.328 0.078 0.000 1.070 107 H CA -0.023 56.083 56.048 0.097 0.000 1.257 107 H CB 1.580 31.403 29.762 0.101 0.000 1.393 107 H HN 0.637 nan 8.280 nan 0.000 0.464 108 T N 1.683 116.316 114.554 0.131 0.000 2.681 108 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 108 T C -0.793 173.898 174.700 -0.015 0.000 1.157 108 T CA -0.569 61.594 62.100 0.105 0.000 1.025 108 T CB 1.143 70.081 68.868 0.116 0.000 1.441 108 T HN 0.326 nan 8.240 nan 0.000 0.504 109 V N 0.443 120.321 119.914 -0.060 0.000 2.732 109 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 109 V C 0.070 176.063 176.094 -0.169 0.000 1.053 109 V CA -1.044 61.120 62.300 -0.227 0.000 0.957 109 V CB 1.376 32.965 31.823 -0.390 0.000 1.018 109 V HN 0.966 nan 8.190 nan 0.000 0.452 110 K N 4.395 124.659 120.400 -0.227 0.000 2.451 110 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 110 K C -2.214 174.201 176.600 -0.308 0.000 1.020 110 K CA -1.211 54.863 56.287 -0.355 0.000 1.008 110 K CB 0.731 32.911 32.500 -0.534 0.000 0.917 110 K HN 0.727 nan 8.250 nan 0.000 0.478 111 P HA 0.090 nan 4.420 nan 0.000 0.276 111 P C -0.116 177.029 177.300 -0.258 0.000 1.244 111 P CA -0.417 62.521 63.100 -0.271 0.000 0.801 111 P CB 1.003 32.557 31.700 -0.243 0.000 1.006 112 G N 0.259 108.887 108.800 -0.287 0.000 2.494 112 G HA2 0.396 4.356 3.960 -0.000 0.000 0.270 112 G HA3 0.396 4.356 3.960 -0.000 0.000 0.270 112 G C -0.672 174.124 174.900 -0.172 0.000 1.423 112 G CA -0.504 44.466 45.100 -0.217 0.000 1.055 112 G HN 0.399 nan 8.290 nan 0.000 0.536 113 V N -0.280 119.563 119.914 -0.118 0.000 2.547 113 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 113 V C 0.169 176.233 176.094 -0.050 0.000 1.040 113 V CA -0.464 61.806 62.300 -0.051 0.000 0.913 113 V CB 1.492 33.305 31.823 -0.017 0.000 0.992 113 V HN 0.758 nan 8.190 nan 0.000 0.449 114 V N 1.690 121.610 119.914 0.009 0.000 2.914 114 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 114 V C -0.438 175.693 176.094 0.063 0.000 1.084 114 V CA -1.063 61.257 62.300 0.034 0.000 0.963 114 V CB 2.162 34.038 31.823 0.088 0.000 1.025 114 V HN 0.715 nan 8.190 nan 0.000 0.432 115 N N 2.703 121.432 118.700 0.049 0.000 2.493 115 N HA 0.329 5.068 4.740 -0.000 0.000 0.275 115 N C -0.097 175.436 175.510 0.038 0.000 1.186 115 N CA -0.282 52.791 53.050 0.039 0.000 0.978 115 N CB 0.919 39.419 38.487 0.023 0.000 1.184 115 N HN 1.041 nan 8.380 nan 0.000 0.487 116 N N -0.446 118.264 118.700 0.017 0.000 2.374 116 N HA 0.208 4.948 4.740 -0.000 0.000 0.284 116 N C 0.744 176.253 175.510 -0.002 0.000 1.280 116 N CA -0.238 52.810 53.050 -0.004 0.000 0.963 116 N CB -0.201 38.269 38.487 -0.028 0.000 1.141 116 N HN 0.422 nan 8.380 nan 0.000 0.565 117 A N -0.708 122.104 122.820 -0.014 0.000 1.898 117 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 117 A C 2.022 179.603 177.584 -0.005 0.000 1.181 117 A CA 1.936 53.967 52.037 -0.009 0.000 0.620 117 A CB -1.491 17.500 19.000 -0.016 0.000 0.819 117 A HN 0.881 nan 8.150 nan 0.000 0.442 118 A N -1.781 121.035 122.820 -0.008 0.000 2.239 118 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 118 A C 1.870 179.453 177.584 -0.002 0.000 1.171 118 A CA 1.329 53.363 52.037 -0.005 0.000 0.768 118 A CB -1.089 17.906 19.000 -0.008 0.000 0.790 118 A HN 1.898 nan 8.150 nan 0.000 0.478 119 G N -2.036 106.765 108.800 0.001 0.000 2.195 119 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 119 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 119 G C 0.231 175.133 174.900 0.004 0.000 0.984 119 G CA 0.101 45.204 45.100 0.004 0.000 0.633 119 G HN 0.893 nan 8.290 nan 0.000 0.525 120 V N 2.631 122.547 119.914 0.002 0.000 2.530 120 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 120 V C -1.464 174.636 176.094 0.010 0.000 1.048 120 V CA -1.376 60.926 62.300 0.003 0.000 0.997 120 V CB 1.223 33.045 31.823 -0.002 0.000 0.987 120 V HN 0.159 nan 8.190 nan 0.000 0.477 121 P HA 0.341 nan 4.420 nan 0.000 0.275 121 P C -0.494 176.831 177.300 0.040 0.000 1.228 121 P CA -0.301 62.816 63.100 0.028 0.000 0.786 121 P CB 0.631 32.346 31.700 0.025 0.000 0.927 122 M N 1.223 120.864 119.600 0.068 0.000 2.528 122 M HA 0.552 5.032 4.480 -0.000 0.000 0.318 122 M C 0.436 176.831 176.300 0.158 0.000 1.195 122 M CA -0.848 54.506 55.300 0.090 0.000 1.000 122 M CB 1.747 34.390 32.600 0.072 0.000 1.615 122 M HN 0.310 nan 8.290 nan 0.000 0.469 123 A N 2.279 125.249 122.820 0.249 0.000 2.366 123 A HA 0.486 4.806 4.320 -0.000 0.000 0.249 123 A C -2.464 175.327 177.584 0.345 0.000 1.084 123 A CA -1.235 50.986 52.037 0.306 0.000 0.794 123 A CB -0.716 18.501 19.000 0.361 0.000 1.034 123 A HN 0.434 nan 8.150 nan 0.000 0.491 124 P HA 0.103 nan 4.420 nan 0.000 0.262 124 P C -0.733 176.674 177.300 0.179 0.000 1.182 124 P CA 1.072 64.305 63.100 0.222 0.000 0.761 124 P CB 0.171 32.003 31.700 0.219 0.000 0.795 125 H N 2.160 121.112 119.070 -0.196 0.000 2.996 125 H HA 0.491 5.047 4.556 -0.000 0.000 0.368 125 H C -1.154 174.005 175.328 -0.283 0.000 1.185 125 H CA -1.015 54.724 56.048 -0.515 0.000 1.160 125 H CB 0.766 29.970 29.762 -0.930 0.000 1.820 125 H HN 0.167 nan 8.280 nan 0.000 0.547 126 I N 2.214 122.619 120.570 -0.274 0.000 2.392 126 I HA 0.145 4.315 4.170 -0.000 0.000 0.295 126 I C 0.017 176.124 176.117 -0.017 0.000 0.985 126 I CA -0.725 60.485 61.300 -0.150 0.000 1.221 126 I CB 1.168 39.081 38.000 -0.146 0.000 1.366 126 I HN 0.432 nan 8.210 nan 0.000 0.467 127 N N 7.044 125.820 118.700 0.126 0.000 2.479 127 N HA 0.545 5.285 4.740 -0.000 0.000 0.285 127 N C -0.805 174.838 175.510 0.221 0.000 1.075 127 N CA -0.250 52.948 53.050 0.247 0.000 0.967 127 N CB 2.262 40.969 38.487 0.367 0.000 1.137 127 N HN 0.390 nan 8.380 nan 0.000 0.472 128 I N 0.778 121.495 120.570 0.244 0.000 2.545 128 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 128 I C -0.248 175.989 176.117 0.200 0.000 1.040 128 I CA -0.549 60.851 61.300 0.168 0.000 1.068 128 I CB 1.967 40.042 38.000 0.125 0.000 1.251 128 I HN 0.225 nan 8.210 nan 0.000 0.424 129 S N 5.814 121.569 115.700 0.091 0.000 2.473 129 S HA 0.621 5.091 4.470 -0.000 0.000 0.307 129 S C -0.880 173.570 174.600 -0.249 0.000 1.094 129 S CA -0.469 57.711 58.200 -0.034 0.000 1.070 129 S CB 1.794 65.025 63.200 0.050 0.000 1.019 129 S HN 0.371 nan 8.310 nan 0.000 0.480 130 L N 3.796 124.757 121.223 -0.436 0.000 2.329 130 L HA 0.806 5.146 4.340 -0.000 0.000 0.279 130 L C -1.890 174.590 176.870 -0.650 0.000 1.014 130 L CA -0.327 54.271 54.840 -0.403 0.000 0.814 130 L CB 0.587 42.512 42.059 -0.223 0.000 1.257 130 L HN 0.555 nan 8.230 nan 0.000 0.424 131 F N 4.109 124.061 119.950 0.004 0.000 2.569 131 F HA 0.905 5.432 4.527 -0.000 0.000 0.312 131 F C 0.132 175.978 175.800 0.076 0.000 1.109 131 F CA -0.163 57.884 58.000 0.078 0.000 0.919 131 F CB 1.835 40.956 39.000 0.202 0.000 1.211 131 F HN 0.746 nan 8.300 nan 0.000 0.446 132 A N 2.009 124.949 122.820 0.201 0.000 2.536 132 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 132 A C -1.040 176.574 177.584 0.051 0.000 1.119 132 A CA -1.249 50.859 52.037 0.118 0.000 0.654 132 A CB 1.367 20.412 19.000 0.075 0.000 1.291 132 A HN 0.866 nan 8.150 nan 0.000 0.439 133 R N -0.057 120.447 120.500 0.008 0.000 2.734 133 R HA 0.450 4.790 4.340 -0.000 0.000 0.266 133 R C 0.962 177.256 176.300 -0.010 0.000 1.044 133 R CA 0.697 56.788 56.100 -0.015 0.000 1.128 133 R CB 0.054 30.328 30.300 -0.044 0.000 1.010 133 R HN 2.482 nan 8.270 nan 0.000 0.461 134 G N 1.822 110.614 108.800 -0.014 0.000 2.212 134 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 134 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 134 G C 0.147 175.027 174.900 -0.034 0.000 0.978 134 G CA 0.437 45.526 45.100 -0.019 0.000 0.632 134 G HN 0.600 nan 8.290 nan 0.000 0.537 135 I N 1.379 121.929 120.570 -0.033 0.000 2.312 135 I HA 0.272 4.441 4.170 -0.000 0.000 0.290 135 I C 0.907 177.004 176.117 -0.033 0.000 1.008 135 I CA -0.928 60.332 61.300 -0.066 0.000 1.226 135 I CB 1.310 39.249 38.000 -0.102 0.000 1.371 135 I HN -0.080 nan 8.210 nan 0.000 0.468 136 N N 5.250 123.921 118.700 -0.048 0.000 2.300 136 N HA 0.136 4.876 4.740 -0.000 0.000 0.179 136 N C 0.130 175.639 175.510 -0.002 0.000 1.016 136 N CA 0.976 54.014 53.050 -0.020 0.000 0.876 136 N CB 0.682 39.151 38.487 -0.031 0.000 0.979 136 N HN 0.533 nan 8.380 nan 0.000 0.432 137 I N 1.244 121.779 120.570 -0.059 0.000 2.647 137 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 137 I C -0.355 175.625 176.117 -0.227 0.000 1.078 137 I CA -0.928 60.321 61.300 -0.085 0.000 1.048 137 I CB 1.497 39.407 38.000 -0.150 0.000 1.239 137 I HN 0.094 nan 8.210 nan 0.000 0.421 138 H N 6.197 125.082 119.070 -0.308 0.000 2.671 138 H HA 0.371 4.927 4.556 -0.000 0.000 0.372 138 H C -1.170 173.763 175.328 -0.659 0.000 1.227 138 H CA -0.514 55.151 56.048 -0.639 0.000 1.426 138 H CB 0.395 29.390 29.762 -1.277 0.000 1.480 138 H HN 0.465 nan 8.280 nan 0.000 0.611 139 L N 1.684 122.509 121.223 -0.663 0.000 2.334 139 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 139 L C 0.328 176.953 176.870 -0.408 0.000 1.036 139 L CA -0.773 53.702 54.840 -0.608 0.000 0.807 139 L CB 1.073 42.643 42.059 -0.814 0.000 1.231 139 L HN 0.539 nan 8.230 nan 0.000 0.438 140 H N 0.969 120.052 119.070 0.020 0.000 2.488 140 H HA 0.429 4.985 4.556 -0.000 0.000 0.322 140 H C -0.482 175.083 175.328 0.395 0.000 1.078 140 H CA -0.198 56.008 56.048 0.262 0.000 1.260 140 H CB 2.120 32.101 29.762 0.366 0.000 1.425 140 H HN 0.528 nan 8.280 nan 0.000 0.471 141 T N 2.339 117.203 114.554 0.515 0.000 2.804 141 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 141 T C -0.709 174.274 174.700 0.470 0.000 1.099 141 T CA -0.786 61.550 62.100 0.394 0.000 1.011 141 T CB 1.850 70.858 68.868 0.234 0.000 1.291 141 T HN 0.594 nan 8.240 nan 0.000 0.523 142 R N 1.217 121.976 120.500 0.433 0.000 2.621 142 R HA 0.560 4.900 4.340 -0.000 0.000 0.292 142 R C -1.216 175.066 176.300 -0.031 0.000 0.969 142 R CA -0.761 55.465 56.100 0.209 0.000 0.887 142 R CB 1.979 32.395 30.300 0.193 0.000 1.180 142 R HN 0.490 nan 8.270 nan 0.000 0.450 143 L N 3.693 124.681 121.223 -0.391 0.000 2.264 143 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 143 L C -1.366 175.043 176.870 -0.769 0.000 1.044 143 L CA -0.378 53.916 54.840 -0.910 0.000 0.807 143 L CB 0.354 41.773 42.059 -1.067 0.000 1.192 143 L HN 0.560 nan 8.230 nan 0.000 0.425 144 Y N 3.606 123.505 120.300 -0.667 0.000 2.567 144 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 144 Y C -0.542 174.870 175.900 -0.813 0.000 1.106 144 Y CA -0.387 57.351 58.100 -0.604 0.000 1.157 144 Y CB 1.664 39.993 38.460 -0.219 0.000 1.277 144 Y HN 0.368 nan 8.280 nan 0.000 0.490 145 F N 0.737 120.705 119.950 0.030 0.000 2.443 145 F HA 0.213 4.740 4.527 0.000 0.000 0.335 145 F C 1.014 176.850 175.800 0.059 0.000 1.104 145 F CA -1.254 56.688 58.000 -0.095 0.000 1.013 145 F CB 0.840 39.643 39.000 -0.328 0.000 1.136 145 F HN 0.543 nan 8.300 nan 0.000 0.470 146 D N 0.237 120.835 120.400 0.330 0.000 2.310 146 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 146 D C 0.703 177.131 176.300 0.213 0.000 0.965 146 D CA 0.954 55.098 54.000 0.240 0.000 0.879 146 D CB -0.505 40.419 40.800 0.206 0.000 0.921 146 D HN 0.593 nan 8.370 nan 0.000 0.510 147 D N -0.222 120.343 120.400 0.275 0.000 2.395 147 D HA 0.005 4.644 4.640 -0.000 0.000 0.226 147 D C 0.159 176.544 176.300 0.141 0.000 1.146 147 D CA -0.163 53.949 54.000 0.186 0.000 0.830 147 D CB -0.125 40.800 40.800 0.208 0.000 0.958 147 D HN 0.047 nan 8.370 nan 0.000 0.501 148 E N 0.134 120.425 120.200 0.152 0.000 3.575 148 E HA 0.305 4.655 4.350 -0.000 0.000 0.201 148 E C 0.901 177.558 176.600 0.094 0.000 0.999 148 E CA -0.290 56.184 56.400 0.123 0.000 1.315 148 E CB 1.031 30.837 29.700 0.177 0.000 1.146 148 E HN 0.285 nan 8.360 nan 0.000 0.453 149 A N 0.411 123.275 122.820 0.073 0.000 1.940 149 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 149 A C 2.050 179.648 177.584 0.024 0.000 1.176 149 A CA 1.474 53.536 52.037 0.040 0.000 0.631 149 A CB -0.062 18.958 19.000 0.034 0.000 0.814 149 A HN 0.222 nan 8.150 nan 0.000 0.446 150 Q N -0.819 118.998 119.800 0.028 0.000 2.083 150 Q HA 0.065 4.404 4.340 -0.000 0.000 0.198 150 Q C 2.395 178.406 176.000 0.018 0.000 0.969 150 Q CA 1.228 57.042 55.803 0.017 0.000 0.838 150 Q CB -0.354 28.393 28.738 0.015 0.000 0.900 150 Q HN 0.664 nan 8.270 nan 0.000 0.436 151 A N 1.350 124.191 122.820 0.035 0.000 1.933 151 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 151 A C 1.689 179.292 177.584 0.033 0.000 1.175 151 A CA 1.505 53.569 52.037 0.045 0.000 0.628 151 A CB -0.428 18.615 19.000 0.071 0.000 0.814 151 A HN 0.281 nan 8.150 nan 0.000 0.444 152 N N 0.629 119.337 118.700 0.013 0.000 2.244 152 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 152 N C 1.727 177.182 175.510 -0.092 0.000 1.016 152 N CA 1.447 54.450 53.050 -0.077 0.000 0.866 152 N CB -0.553 37.864 38.487 -0.117 0.000 0.980 152 N HN 0.473 nan 8.380 nan 0.000 0.430 153 A N 0.831 123.624 122.820 -0.046 0.000 2.067 153 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 153 A C 1.603 179.165 177.584 -0.036 0.000 1.158 153 A CA 1.120 53.132 52.037 -0.043 0.000 0.661 153 A CB 0.050 19.035 19.000 -0.025 0.000 0.801 153 A HN 0.076 nan 8.150 nan 0.000 0.452 154 K N -0.860 119.526 120.400 -0.024 0.000 2.373 154 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 154 K C 0.152 176.743 176.600 -0.014 0.000 1.025 154 K CA -0.141 56.136 56.287 -0.015 0.000 1.115 154 K CB -0.770 31.729 32.500 -0.002 0.000 0.858 154 K HN 0.415 nan 8.250 nan 0.000 0.525 155 C N 4.775 124.060 119.300 -0.026 0.000 2.632 155 C HA 0.163 4.623 4.460 -0.000 0.000 0.415 155 C C -0.876 174.101 174.990 -0.022 0.000 1.332 155 C CA -1.506 57.509 59.018 -0.005 0.000 1.874 155 C CB 0.381 28.123 27.740 0.003 0.000 2.596 155 C HN 0.274 nan 8.230 nan 0.000 0.590 156 P HA -0.035 nan 4.420 nan 0.000 0.239 156 P C 1.086 178.359 177.300 -0.044 0.000 1.184 156 P CA 1.029 64.113 63.100 -0.028 0.000 0.760 156 P CB 0.134 31.819 31.700 -0.025 0.000 0.884 157 V N -0.501 119.383 119.914 -0.050 0.000 2.627 157 V HA -0.063 4.057 4.120 -0.000 0.000 0.239 157 V C 2.445 178.525 176.094 -0.022 0.000 1.077 157 V CA 0.597 62.848 62.300 -0.082 0.000 1.103 157 V CB -0.946 30.777 31.823 -0.167 0.000 0.802 157 V HN -0.029 nan 8.190 nan 0.000 0.482 158 L N 1.305 122.509 121.223 -0.031 0.000 2.013 158 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 158 L C 2.198 179.045 176.870 -0.037 0.000 1.073 158 L CA 1.897 56.689 54.840 -0.080 0.000 0.753 158 L CB -1.384 40.501 42.059 -0.290 0.000 0.890 158 L HN 0.404 nan 8.230 nan 0.000 0.432 159 N N -0.450 118.225 118.700 -0.042 0.000 2.513 159 N HA -0.174 4.566 4.740 -0.000 0.000 0.187 159 N C 1.739 177.248 175.510 -0.001 0.000 1.056 159 N CA 0.840 53.877 53.050 -0.022 0.000 0.907 159 N CB -0.127 38.345 38.487 -0.025 0.000 0.954 159 N HN 0.417 nan 8.380 nan 0.000 0.445 160 L N 0.626 121.857 121.223 0.014 0.000 2.492 160 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 160 L C 0.642 177.548 176.870 0.061 0.000 1.132 160 L CA 0.210 55.069 54.840 0.031 0.000 0.850 160 L CB 0.012 42.088 42.059 0.028 0.000 0.966 160 L HN 0.003 nan 8.230 nan 0.000 0.454 161 I N 0.166 120.779 120.570 0.072 0.000 2.363 161 I HA -0.012 4.158 4.170 -0.000 0.000 0.292 161 I C 1.257 177.390 176.117 0.028 0.000 1.075 161 I CA -0.045 61.296 61.300 0.069 0.000 1.333 161 I CB 0.919 38.966 38.000 0.078 0.000 1.415 161 I HN 0.169 nan 8.210 nan 0.000 0.502 162 E N 3.847 124.061 120.200 0.024 0.000 2.048 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 162 E C 0.408 177.010 176.600 0.003 0.000 1.021 162 E CA 1.306 57.713 56.400 0.012 0.000 0.825 162 E CB 0.138 29.846 29.700 0.013 0.000 0.756 162 E HN 0.559 nan 8.360 nan 0.000 0.454 163 Q N -0.118 119.682 119.800 -0.001 0.000 2.279 163 Q HA 0.093 4.433 4.340 -0.000 0.000 0.256 163 Q C -1.852 174.139 176.000 -0.014 0.000 0.937 163 Q CA -1.667 54.131 55.803 -0.008 0.000 0.933 163 Q CB 1.041 29.772 28.738 -0.011 0.000 1.189 163 Q HN 0.019 nan 8.270 nan 0.000 0.417 164 P HA -0.156 nan 4.420 nan 0.000 0.218 164 P C 0.555 177.840 177.300 -0.025 0.000 1.148 164 P CA 1.310 64.397 63.100 -0.022 0.000 0.822 164 P CB 0.537 32.226 31.700 -0.019 0.000 0.784 165 Q N -1.543 118.243 119.800 -0.024 0.000 2.435 165 Q HA 0.011 4.351 4.340 -0.000 0.000 0.207 165 Q C 1.969 177.950 176.000 -0.033 0.000 0.956 165 Q CA 0.892 56.679 55.803 -0.026 0.000 0.917 165 Q CB -0.406 28.317 28.738 -0.025 0.000 0.997 165 Q HN 0.263 nan 8.270 nan 0.000 0.497 166 R N -0.203 120.276 120.500 -0.035 0.000 2.173 166 R HA 0.157 4.497 4.340 -0.000 0.000 0.208 166 R C 1.864 178.136 176.300 -0.047 0.000 1.035 166 R CA 0.400 56.471 56.100 -0.047 0.000 1.004 166 R CB 0.181 30.453 30.300 -0.046 0.000 0.917 166 R HN 0.188 nan 8.270 nan 0.000 0.462 167 R N 0.683 121.161 120.500 -0.037 0.000 2.092 167 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 167 R C 1.830 178.104 176.300 -0.044 0.000 1.119 167 R CA 1.057 57.129 56.100 -0.046 0.000 0.970 167 R CB -0.116 30.146 30.300 -0.064 0.000 0.864 167 R HN 0.240 nan 8.270 nan 0.000 0.440 168 E N 0.141 120.321 120.200 -0.032 0.000 2.171 168 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 168 E C 1.862 178.475 176.600 0.021 0.000 0.997 168 E CA 1.977 58.370 56.400 -0.012 0.000 0.810 168 E CB -0.021 29.673 29.700 -0.010 0.000 0.738 168 E HN 0.455 nan 8.360 nan 0.000 0.467 169 T N -1.362 113.194 114.554 0.002 0.000 3.007 169 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 169 T C 1.628 176.399 174.700 0.118 0.000 1.107 169 T CA 0.637 62.741 62.100 0.007 0.000 1.118 169 T CB -0.087 68.730 68.868 -0.085 0.000 0.889 169 T HN 0.116 nan 8.240 nan 0.000 0.506 170 L N 0.000 121.303 121.223 0.134 0.000 2.591 170 L HA 0.419 4.759 4.340 -0.000 0.000 0.228 170 L C 0.496 177.520 176.870 0.257 0.000 1.133 170 L CA 0.053 55.060 54.840 0.278 0.000 0.880 170 L CB -0.042 42.137 42.059 0.200 0.000 1.033 170 L HN 0.297 nan 8.230 nan 0.000 0.450 171 I N 1.135 121.814 120.570 0.182 0.000 2.281 171 I HA 0.183 4.353 4.170 -0.000 0.000 0.293 171 I C 0.808 177.023 176.117 0.163 0.000 1.085 171 I CA -0.410 60.954 61.300 0.107 0.000 1.257 171 I CB 0.882 38.919 38.000 0.062 0.000 1.430 171 I HN -0.019 nan 8.210 nan 0.000 0.489 172 A N 5.367 128.216 122.820 0.048 0.000 2.531 172 A HA 0.456 4.776 4.320 -0.000 0.000 0.236 172 A C 0.549 178.321 177.584 0.314 0.000 1.062 172 A CA -0.240 51.908 52.037 0.186 0.000 0.760 172 A CB 0.016 18.996 19.000 -0.034 0.000 0.995 172 A HN 0.715 nan 8.150 nan 0.000 0.501 173 K N 3.107 123.697 120.400 0.316 0.000 2.234 173 K HA 0.406 4.725 4.320 -0.000 0.000 0.277 173 K C 0.278 177.017 176.600 0.232 0.000 1.038 173 K CA -0.598 55.836 56.287 0.245 0.000 0.888 173 K CB 0.406 32.989 32.500 0.137 0.000 1.091 173 K HN 0.885 nan 8.250 nan 0.000 0.467 174 R N 1.417 122.003 120.500 0.144 0.000 2.538 174 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 174 R C 0.094 176.276 176.300 -0.197 0.000 1.009 174 R CA 0.958 56.882 56.100 -0.294 0.000 1.063 174 R CB -0.527 29.617 30.300 -0.260 0.000 0.945 174 R HN 1.017 nan 8.270 nan 0.000 0.414 175 C N 0.585 119.736 119.300 -0.249 0.000 3.276 175 C HA 0.601 5.061 4.460 -0.000 0.000 0.370 175 C C -1.363 173.546 174.990 -0.136 0.000 1.624 175 C CA -1.055 57.888 59.018 -0.126 0.000 1.179 175 C CB 1.621 29.323 27.740 -0.063 0.000 1.909 175 C HN 0.801 nan 8.230 nan 0.000 0.434 176 E N 0.015 120.167 120.200 -0.079 0.000 2.246 176 E HA 0.643 4.993 4.350 -0.000 0.000 0.266 176 E C -1.618 174.963 176.600 -0.033 0.000 0.880 176 E CA -0.425 55.940 56.400 -0.058 0.000 0.762 176 E CB 2.365 32.037 29.700 -0.048 0.000 1.180 176 E HN 0.532 nan 8.360 nan 0.000 0.416 177 V N 3.201 123.103 119.914 -0.020 0.000 2.444 177 V HA 0.132 4.252 4.120 -0.000 0.000 0.294 177 V C -0.392 175.709 176.094 0.012 0.000 1.022 177 V CA -0.535 61.763 62.300 -0.003 0.000 0.850 177 V CB 1.447 33.270 31.823 0.000 0.000 0.992 177 V HN 0.871 nan 8.190 nan 0.000 0.426 178 D N 4.226 124.633 120.400 0.013 0.000 2.751 178 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 178 D C 1.279 177.587 176.300 0.013 0.000 1.149 178 D CA 1.473 55.484 54.000 0.018 0.000 0.682 178 D CB -0.803 40.016 40.800 0.031 0.000 1.068 178 D HN 1.356 nan 8.370 nan 0.000 0.429 179 G N -0.429 108.373 108.800 0.003 0.000 2.258 179 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.274 179 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.274 179 G C 0.245 175.144 174.900 -0.001 0.000 1.021 179 G CA 0.820 45.919 45.100 -0.003 0.000 0.798 179 G HN 0.478 nan 8.290 nan 0.000 0.507 180 K N 0.580 120.983 120.400 0.006 0.000 2.270 180 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 180 K C 0.441 177.040 176.600 -0.002 0.000 0.936 180 K CA -0.584 55.715 56.287 0.019 0.000 0.809 180 K CB 0.893 33.422 32.500 0.048 0.000 1.131 180 K HN -0.015 nan 8.250 nan 0.000 0.427 181 T N 2.438 116.986 114.554 -0.011 0.000 2.908 181 T HA 0.467 4.817 4.350 -0.000 0.000 0.301 181 T C -0.457 174.207 174.700 -0.060 0.000 1.019 181 T CA 0.521 62.580 62.100 -0.068 0.000 1.152 181 T CB 0.264 69.103 68.868 -0.047 0.000 0.966 181 T HN 0.621 nan 8.240 nan 0.000 0.540 182 A N 3.145 125.862 122.820 -0.173 0.000 2.556 182 A HA 0.782 5.102 4.320 -0.000 0.000 0.294 182 A C -1.933 175.501 177.584 -0.251 0.000 1.091 182 A CA -0.848 51.137 52.037 -0.087 0.000 0.704 182 A CB 1.348 20.324 19.000 -0.039 0.000 1.300 182 A HN 0.731 nan 8.150 nan 0.000 0.406 183 Y N -0.356 119.998 120.300 0.089 0.000 2.477 183 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 183 Y C 0.205 176.152 175.900 0.078 0.000 0.981 183 Y CA -0.555 57.620 58.100 0.126 0.000 1.033 183 Y CB 2.155 40.758 38.460 0.239 0.000 1.245 183 Y HN 0.769 nan 8.280 nan 0.000 0.455 184 R N 2.849 123.513 120.500 0.273 0.000 2.265 184 R HA 0.539 4.878 4.340 -0.000 0.000 0.328 184 R C -2.083 174.400 176.300 0.304 0.000 0.969 184 R CA -0.485 55.716 56.100 0.168 0.000 0.832 184 R CB 0.530 30.882 30.300 0.085 0.000 1.139 184 R HN 0.609 nan 8.270 nan 0.000 0.457 185 F N 4.454 124.427 119.950 0.039 0.000 2.500 185 F HA 0.385 4.911 4.527 -0.000 0.000 0.349 185 F C -1.218 174.664 175.800 0.137 0.000 1.127 185 F CA -1.145 56.926 58.000 0.118 0.000 0.998 185 F CB 1.151 40.275 39.000 0.207 0.000 1.237 185 F HN 0.500 nan 8.300 nan 0.000 0.439 186 D N 6.308 126.631 120.400 -0.129 0.000 2.177 186 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 186 D C -0.183 175.916 176.300 -0.336 0.000 1.063 186 D CA 0.157 54.079 54.000 -0.130 0.000 0.867 186 D CB 2.101 42.938 40.800 0.060 0.000 1.168 186 D HN 0.424 nan 8.370 nan 0.000 0.445 187 I N 2.631 123.113 120.570 -0.147 0.000 2.339 187 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 187 I C 0.349 176.506 176.117 0.067 0.000 0.994 187 I CA -0.700 60.510 61.300 -0.150 0.000 1.191 187 I CB 0.878 38.826 38.000 -0.086 0.000 1.343 187 I HN -0.023 nan 8.210 nan 0.000 0.458 188 R N 6.652 127.169 120.500 0.027 0.000 2.229 188 R HA 0.398 4.738 4.340 -0.000 0.000 0.332 188 R C 0.609 177.003 176.300 0.157 0.000 0.989 188 R CA -0.504 55.654 56.100 0.098 0.000 0.842 188 R CB 1.550 31.855 30.300 0.008 0.000 1.119 188 R HN 0.682 nan 8.270 nan 0.000 0.456 189 I N 0.908 121.593 120.570 0.192 0.000 2.353 189 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 189 I C 1.012 177.241 176.117 0.186 0.000 1.119 189 I CA 1.455 62.886 61.300 0.219 0.000 1.417 189 I CB 0.176 38.211 38.000 0.058 0.000 1.078 189 I HN 0.544 nan 8.210 nan 0.000 0.421 190 Q N -0.583 119.278 119.800 0.101 0.000 2.391 190 Q HA 0.480 4.820 4.340 -0.000 0.000 0.279 190 Q C -0.504 175.510 176.000 0.023 0.000 1.028 190 Q CA 0.055 55.892 55.803 0.058 0.000 0.836 190 Q CB 2.135 30.891 28.738 0.029 0.000 1.414 190 Q HN 0.272 nan 8.270 nan 0.000 0.397 191 G N 2.149 110.952 108.800 0.005 0.000 2.384 191 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.200 191 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.200 191 G C -1.159 173.722 174.900 -0.032 0.000 1.205 191 G CA -0.395 44.693 45.100 -0.019 0.000 1.116 191 G HN 0.618 nan 8.290 nan 0.000 0.547 192 E N 1.435 121.605 120.200 -0.049 0.000 2.257 192 E HA 0.430 4.779 4.350 -0.000 0.000 0.278 192 E C 1.092 177.650 176.600 -0.070 0.000 1.049 192 E CA 0.895 57.261 56.400 -0.057 0.000 0.876 192 E CB 0.235 29.897 29.700 -0.063 0.000 1.035 192 E HN 2.217 nan 8.360 nan 0.000 0.419 193 G N 3.977 112.738 108.800 -0.065 0.000 2.160 193 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 193 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 193 G C 0.137 174.987 174.900 -0.084 0.000 1.022 193 G CA 0.464 45.518 45.100 -0.076 0.000 0.741 193 G HN 0.638 nan 8.290 nan 0.000 0.508 194 E N 0.660 120.818 120.200 -0.070 0.000 2.442 194 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 194 E C 0.678 177.175 176.600 -0.172 0.000 1.004 194 E CA 0.362 56.724 56.400 -0.064 0.000 0.928 194 E CB 0.301 29.991 29.700 -0.017 0.000 0.937 194 E HN 0.211 nan 8.360 nan 0.000 0.446 195 T N 2.892 117.268 114.554 -0.297 0.000 2.918 195 T HA 0.119 4.469 4.350 -0.000 0.000 0.302 195 T C -0.160 174.046 174.700 -0.824 0.000 1.045 195 T CA -0.701 61.089 62.100 -0.517 0.000 1.114 195 T CB 1.059 69.561 68.868 -0.609 0.000 0.965 195 T HN 0.267 nan 8.240 nan 0.000 0.540 196 V N 3.449 122.973 119.914 -0.649 0.000 2.715 196 V HA 0.287 4.407 4.120 -0.000 0.000 0.299 196 V C -0.375 175.070 176.094 -1.082 0.000 1.054 196 V CA 0.156 62.067 62.300 -0.648 0.000 1.077 196 V CB 0.037 31.584 31.823 -0.461 0.000 0.972 196 V HN 0.631 nan 8.190 nan 0.000 0.484 197 F N 3.630 123.356 119.950 -0.373 0.000 2.546 197 F HA 0.714 5.241 4.527 0.000 0.000 0.320 197 F C -0.165 175.425 175.800 -0.349 0.000 1.076 197 F CA -0.791 56.987 58.000 -0.371 0.000 0.928 197 F CB 1.488 40.388 39.000 -0.167 0.000 1.189 197 F HN 0.254 nan 8.300 nan 0.000 0.465 198 F N 0.172 120.320 119.950 0.329 0.000 2.518 198 F HA 0.567 5.094 4.527 -0.000 0.000 0.338 198 F C -0.325 175.565 175.800 0.149 0.000 1.065 198 F CA -0.938 57.212 58.000 0.249 0.000 1.012 198 F CB 1.007 40.212 39.000 0.342 0.000 1.297 198 F HN 0.246 nan 8.300 nan 0.000 0.489 199 D N -0.193 120.431 120.400 0.374 0.000 2.934 199 D HA 0.574 5.214 4.640 -0.000 0.000 0.230 199 D C -1.302 175.089 176.300 0.152 0.000 1.204 199 D CA -0.225 53.802 54.000 0.046 0.000 0.873 199 D CB 1.603 42.434 40.800 0.052 0.000 1.645 199 D HN 0.339 nan 8.370 nan 0.000 0.502 200 F N 0.000 119.938 119.950 -0.020 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.964 58.000 -0.061 0.000 1.383 200 F CB 0.000 38.928 39.000 -0.119 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574