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 3l6e_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGHIIVTGAG SGLGRALTIG LVERGHQVSX XGRRYQRLQQ QELLLGNAVI DATA SEQUENCE GIVADLAHHE DVDVAFAAAV EWGGLPELVL HCAGTGXXXX XXVYTAEQIR DATA SEQUENCE RVXESNLVST ILVAQQTVRL IGERGGVLAN VLSSAAQVGK ANESLYCASK DATA SEQUENCE WGXRGFLESL RAELKDSPLR LVNLYPSGIR SEFXXXXXXX XXXXFXTPED DATA SEQUENCE AAAYXLDALE ARSSCHVTDL FIGRNEG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.880 176.870 0.016 0.000 1.165 3 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 3 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 4 G N 1.032 109.866 108.800 0.056 0.000 2.356 4 G HA2 0.223 4.183 3.960 -0.000 0.000 0.273 4 G HA3 0.223 4.183 3.960 -0.000 0.000 0.273 4 G C -0.799 174.294 174.900 0.321 0.000 1.213 4 G CA 0.128 45.349 45.100 0.202 0.000 0.955 4 G HN 0.431 nan 8.290 nan 0.000 0.454 5 H N 3.652 122.800 119.070 0.129 0.000 2.604 5 H HA 0.347 4.903 4.556 -0.000 0.000 0.306 5 H C -0.457 174.936 175.328 0.108 0.000 1.075 5 H CA -0.801 55.320 56.048 0.121 0.000 1.357 5 H CB 0.780 30.591 29.762 0.081 0.000 1.426 5 H HN 0.131 nan 8.280 nan 0.000 0.470 6 I N 6.985 127.527 120.570 -0.047 0.000 2.509 6 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 6 I C 0.060 176.019 176.117 -0.262 0.000 1.020 6 I CA -0.785 60.401 61.300 -0.191 0.000 1.088 6 I CB 1.878 39.790 38.000 -0.148 0.000 1.267 6 I HN 0.562 nan 8.210 nan 0.000 0.430 7 I N 5.289 125.709 120.570 -0.250 0.000 2.377 7 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 7 I C -0.541 175.514 176.117 -0.103 0.000 0.987 7 I CA -0.782 60.405 61.300 -0.188 0.000 1.185 7 I CB 2.068 39.947 38.000 -0.202 0.000 1.341 7 I HN 0.153 nan 8.210 nan 0.000 0.455 8 V N 4.772 124.630 119.914 -0.094 0.000 2.483 8 V HA 0.341 4.460 4.120 -0.000 0.000 0.297 8 V C 0.254 176.305 176.094 -0.072 0.000 1.027 8 V CA -0.619 61.641 62.300 -0.067 0.000 0.855 8 V CB 1.867 33.652 31.823 -0.064 0.000 0.995 8 V HN 0.865 nan 8.190 nan 0.000 0.424 9 T N 0.581 115.110 114.554 -0.042 0.000 2.902 9 T HA 0.594 4.943 4.350 -0.000 0.000 0.280 9 T C 1.024 175.667 174.700 -0.095 0.000 0.992 9 T CA 0.203 62.278 62.100 -0.042 0.000 1.015 9 T CB 1.463 70.374 68.868 0.073 0.000 1.044 9 T HN 1.951 nan 8.240 nan 0.000 0.520 10 G N 0.075 108.822 108.800 -0.089 0.000 2.323 10 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.292 10 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.292 10 G C 0.860 175.710 174.900 -0.083 0.000 1.040 10 G CA 0.183 45.226 45.100 -0.096 0.000 0.942 10 G HN 1.458 nan 8.290 nan 0.000 0.506 11 A N -0.622 122.153 122.820 -0.074 0.000 2.119 11 A HA 0.412 4.732 4.320 -0.000 0.000 0.217 11 A C 2.505 180.050 177.584 -0.064 0.000 1.153 11 A CA 1.963 53.959 52.037 -0.070 0.000 0.692 11 A CB -0.173 18.783 19.000 -0.073 0.000 0.799 11 A HN 1.519 nan 8.150 nan 0.000 0.458 12 G N 0.085 108.847 108.800 -0.064 0.000 2.712 12 G HA2 0.180 4.139 3.960 -0.000 0.000 0.212 12 G HA3 0.180 4.139 3.960 -0.000 0.000 0.212 12 G C 0.944 175.807 174.900 -0.062 0.000 1.142 12 G CA 0.683 45.744 45.100 -0.064 0.000 0.789 12 G HN 0.679 nan 8.290 nan 0.000 0.535 13 S N -0.418 115.245 115.700 -0.062 0.000 2.593 13 S HA 0.432 4.901 4.470 -0.000 0.000 0.269 13 S C 1.748 176.316 174.600 -0.055 0.000 1.334 13 S CA 0.163 58.328 58.200 -0.059 0.000 1.015 13 S CB 1.525 64.687 63.200 -0.065 0.000 0.912 13 S HN 0.196 nan 8.310 nan 0.000 0.541 14 G N 0.703 109.472 108.800 -0.051 0.000 2.469 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 14 G C 1.183 176.059 174.900 -0.039 0.000 1.150 14 G CA 0.917 45.991 45.100 -0.044 0.000 0.763 14 G HN 0.673 nan 8.290 nan 0.000 0.561 15 L N 0.573 121.770 121.223 -0.043 0.000 1.994 15 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 15 L C 3.074 179.917 176.870 -0.046 0.000 1.071 15 L CA 1.810 56.625 54.840 -0.041 0.000 0.745 15 L CB -0.592 41.437 42.059 -0.050 0.000 0.892 15 L HN 0.264 nan 8.230 nan 0.000 0.431 16 G N -1.160 107.605 108.800 -0.058 0.000 2.422 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 16 G C 1.693 176.564 174.900 -0.049 0.000 1.146 16 G CA 0.607 45.671 45.100 -0.060 0.000 0.769 16 G HN 0.263 nan 8.290 nan 0.000 0.547 17 R N 0.294 120.767 120.500 -0.045 0.000 2.082 17 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 17 R C 3.078 179.361 176.300 -0.028 0.000 1.136 17 R CA 1.439 57.516 56.100 -0.038 0.000 0.935 17 R CB -0.463 29.814 30.300 -0.038 0.000 0.842 17 R HN 0.350 nan 8.270 nan 0.000 0.430 18 A N 0.952 123.756 122.820 -0.026 0.000 1.902 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 18 A C 2.211 179.785 177.584 -0.016 0.000 1.181 18 A CA 1.254 53.280 52.037 -0.018 0.000 0.623 18 A CB -0.562 18.429 19.000 -0.016 0.000 0.818 18 A HN 0.223 nan 8.150 nan 0.000 0.443 19 L N -0.849 120.361 121.223 -0.022 0.000 2.046 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 19 L C 2.812 179.671 176.870 -0.018 0.000 1.077 19 L CA 1.742 56.569 54.840 -0.022 0.000 0.747 19 L CB -0.826 41.213 42.059 -0.034 0.000 0.896 19 L HN 0.345 nan 8.230 nan 0.000 0.432 20 T N 0.168 114.710 114.554 -0.020 0.000 2.708 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 20 T C 1.919 176.625 174.700 0.009 0.000 1.037 20 T CA 1.424 63.518 62.100 -0.010 0.000 1.146 20 T CB -0.236 68.620 68.868 -0.020 0.000 0.865 20 T HN 0.181 nan 8.240 nan 0.000 0.435 21 I N 1.242 121.814 120.570 0.004 0.000 2.151 21 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 21 I C 2.886 179.017 176.117 0.024 0.000 1.080 21 I CA 1.479 62.786 61.300 0.012 0.000 1.339 21 I CB -0.803 37.198 38.000 0.002 0.000 1.039 21 I HN 0.328 nan 8.210 nan 0.000 0.409 22 G N 0.930 109.741 108.800 0.018 0.000 2.402 22 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 22 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 22 G C 1.708 176.643 174.900 0.058 0.000 1.162 22 G CA 0.418 45.534 45.100 0.027 0.000 0.777 22 G HN 0.269 nan 8.290 nan 0.000 0.539 23 L N 0.220 121.480 121.223 0.062 0.000 2.141 23 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 23 L C 2.930 179.918 176.870 0.196 0.000 1.094 23 L CA 0.191 55.106 54.840 0.126 0.000 0.763 23 L CB -0.309 41.752 42.059 0.004 0.000 0.908 23 L HN 0.074 nan 8.230 nan 0.000 0.437 24 V N -0.193 119.794 119.914 0.120 0.000 2.307 24 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 24 V C 2.343 178.486 176.094 0.082 0.000 1.045 24 V CA 1.777 64.144 62.300 0.111 0.000 1.024 24 V CB -0.419 31.453 31.823 0.080 0.000 0.651 24 V HN 0.451 nan 8.190 nan 0.000 0.449 25 E N -0.074 120.164 120.200 0.063 0.000 2.160 25 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 25 E C 2.067 178.693 176.600 0.042 0.000 0.991 25 E CA 0.937 57.362 56.400 0.042 0.000 0.810 25 E CB -0.141 29.578 29.700 0.031 0.000 0.742 25 E HN 0.529 nan 8.360 nan 0.000 0.466 26 R N -0.537 120.008 120.500 0.074 0.000 2.335 26 R HA 0.092 4.431 4.340 -0.000 0.000 0.223 26 R C 0.880 177.166 176.300 -0.025 0.000 0.940 26 R CA 0.462 56.597 56.100 0.060 0.000 1.086 26 R CB 0.489 30.867 30.300 0.130 0.000 1.073 26 R HN 0.218 nan 8.270 nan 0.000 0.504 27 G N 0.397 109.191 108.800 -0.010 0.000 2.141 27 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 27 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 27 G C -0.330 174.510 174.900 -0.099 0.000 0.982 27 G CA -0.174 44.884 45.100 -0.070 0.000 0.662 27 G HN 0.470 nan 8.290 nan 0.000 0.527 28 H N 0.243 119.343 119.070 0.049 0.000 2.488 28 H HA 0.615 5.170 4.556 -0.000 0.000 0.347 28 H C 0.442 175.835 175.328 0.108 0.000 1.174 28 H CA -0.233 55.858 56.048 0.071 0.000 1.307 28 H CB 0.747 30.552 29.762 0.072 0.000 1.517 28 H HN 0.165 nan 8.280 nan 0.000 0.554 29 Q N 1.223 121.199 119.800 0.294 0.000 2.230 29 Q HA 0.395 4.735 4.340 -0.000 0.000 0.253 29 Q C -0.897 175.383 176.000 0.467 0.000 0.919 29 Q CA -0.637 55.373 55.803 0.346 0.000 0.908 29 Q CB 2.511 31.366 28.738 0.195 0.000 1.245 29 Q HN 0.314 nan 8.270 nan 0.000 0.437 30 V N 1.551 121.749 119.914 0.472 0.000 2.525 30 V HA 0.298 4.418 4.120 -0.000 0.000 0.299 30 V C -0.034 176.164 176.094 0.175 0.000 1.034 30 V CA -0.558 61.913 62.300 0.284 0.000 0.863 30 V CB 1.911 33.804 31.823 0.116 0.000 0.999 30 V HN 0.719 nan 8.190 nan 0.000 0.423 35 R N -0.617 119.883 120.500 0.001 0.000 2.193 35 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 35 R C 0.550 176.873 176.300 0.038 0.000 1.055 35 R CA 0.543 56.655 56.100 0.020 0.000 0.995 35 R CB 0.114 30.424 30.300 0.017 0.000 0.893 35 R HN 0.383 nan 8.270 nan 0.000 0.459 36 R N 0.948 121.456 120.500 0.014 0.000 2.272 36 R HA 0.067 4.407 4.340 -0.000 0.000 0.323 36 R C 0.503 176.783 176.300 -0.033 0.000 1.002 36 R CA -0.299 55.798 56.100 -0.006 0.000 0.900 36 R CB 0.737 31.001 30.300 -0.060 0.000 1.151 36 R HN 0.167 nan 8.270 nan 0.000 0.507 37 Y N 1.636 121.914 120.300 -0.036 0.000 2.224 37 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 37 Y C 1.471 177.347 175.900 -0.040 0.000 1.146 37 Y CA 1.180 59.255 58.100 -0.041 0.000 1.182 37 Y CB -0.110 38.328 38.460 -0.038 0.000 0.983 37 Y HN 0.459 nan 8.280 nan 0.000 0.524 38 Q N 0.504 119.717 119.800 -0.977 0.000 2.096 38 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 38 Q C 2.340 178.162 176.000 -0.297 0.000 0.982 38 Q CA 1.967 57.346 55.803 -0.707 0.000 0.850 38 Q CB -0.166 28.169 28.738 -0.671 0.000 0.901 38 Q HN 0.568 nan 8.270 nan 0.000 0.422 39 R N 0.037 120.400 120.500 -0.229 0.000 2.115 39 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 39 R C 2.240 178.481 176.300 -0.098 0.000 1.100 39 R CA 0.748 56.767 56.100 -0.135 0.000 0.980 39 R CB -0.122 30.111 30.300 -0.112 0.000 0.875 39 R HN 0.211 nan 8.270 nan 0.000 0.445 40 L N 0.576 121.748 121.223 -0.086 0.000 2.046 40 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 40 L C 2.441 179.279 176.870 -0.054 0.000 1.077 40 L CA 1.469 56.272 54.840 -0.061 0.000 0.747 40 L CB -0.378 41.657 42.059 -0.040 0.000 0.896 40 L HN 0.245 nan 8.230 nan 0.000 0.432 41 Q N -0.349 119.425 119.800 -0.043 0.000 2.079 41 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 41 Q C 2.246 178.223 176.000 -0.039 0.000 0.974 41 Q CA 1.715 57.502 55.803 -0.026 0.000 0.840 41 Q CB -0.189 28.552 28.738 0.004 0.000 0.898 41 Q HN 0.579 nan 8.270 nan 0.000 0.430 42 Q N 0.356 120.121 119.800 -0.058 0.000 2.170 42 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 42 Q C 1.801 177.776 176.000 -0.042 0.000 0.976 42 Q CA 1.104 56.876 55.803 -0.051 0.000 0.858 42 Q CB 0.044 28.744 28.738 -0.064 0.000 0.907 42 Q HN 0.308 nan 8.270 nan 0.000 0.433 43 Q N 0.710 120.481 119.800 -0.047 0.000 2.123 43 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 43 Q C 1.803 177.782 176.000 -0.035 0.000 0.966 43 Q CA 1.250 57.029 55.803 -0.041 0.000 0.845 43 Q CB 0.054 28.763 28.738 -0.049 0.000 0.907 43 Q HN 0.605 nan 8.270 nan 0.000 0.439 44 E N 0.648 120.823 120.200 -0.042 0.000 2.077 44 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 44 E C 2.100 178.689 176.600 -0.018 0.000 0.989 44 E CA 0.498 56.876 56.400 -0.037 0.000 0.800 44 E CB -0.069 29.602 29.700 -0.048 0.000 0.746 44 E HN 0.164 nan 8.360 nan 0.000 0.452 45 L N 0.727 121.939 121.223 -0.017 0.000 2.083 45 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 45 L C 2.337 179.203 176.870 -0.007 0.000 1.083 45 L CA 0.736 55.570 54.840 -0.010 0.000 0.752 45 L CB -0.033 42.018 42.059 -0.013 0.000 0.899 45 L HN 0.144 nan 8.230 nan 0.000 0.433 46 L N -1.147 120.070 121.223 -0.010 0.000 2.095 46 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 46 L C 1.749 178.621 176.870 0.003 0.000 1.080 46 L CA 1.778 56.615 54.840 -0.006 0.000 0.759 46 L CB -0.045 42.008 42.059 -0.011 0.000 0.914 46 L HN 0.181 nan 8.230 nan 0.000 0.439 47 L N -1.753 119.473 121.223 0.005 0.000 2.701 47 L HA 0.448 4.788 4.340 -0.000 0.000 0.238 47 L C 1.482 178.371 176.870 0.032 0.000 1.106 47 L CA 0.198 55.049 54.840 0.019 0.000 0.898 47 L CB -0.387 41.684 42.059 0.021 0.000 1.188 47 L HN 0.389 nan 8.230 nan 0.000 0.508 48 G N 2.677 111.490 108.800 0.023 0.000 2.591 48 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.298 48 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.298 48 G C 0.524 175.463 174.900 0.065 0.000 1.195 48 G CA 0.709 45.830 45.100 0.035 0.000 0.989 48 G HN 0.648 nan 8.290 nan 0.000 0.551 49 N N 1.459 120.214 118.700 0.093 0.000 2.521 49 N HA 0.380 5.120 4.740 -0.000 0.000 0.188 49 N C 2.031 177.687 175.510 0.243 0.000 1.146 49 N CA 1.324 54.470 53.050 0.160 0.000 0.893 49 N CB 0.045 38.605 38.487 0.122 0.000 0.975 49 N HN 0.893 nan 8.380 nan 0.000 0.451 50 A N 0.570 123.501 122.820 0.186 0.000 2.119 50 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 50 A C 0.920 178.697 177.584 0.321 0.000 1.152 50 A CA 0.742 52.913 52.037 0.222 0.000 0.708 50 A CB -0.242 18.839 19.000 0.135 0.000 0.805 50 A HN 0.307 nan 8.150 nan 0.000 0.460 51 V N -3.056 116.974 119.914 0.194 0.000 3.159 51 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 51 V C -0.978 174.864 176.094 -0.420 0.000 1.190 51 V CA -1.288 60.977 62.300 -0.057 0.000 1.037 51 V CB 1.701 33.489 31.823 -0.059 0.000 1.060 51 V HN 0.415 nan 8.190 nan 0.000 0.437 52 I N -0.241 119.856 120.570 -0.788 0.000 2.730 52 I HA 0.892 5.062 4.170 -0.000 0.000 0.298 52 I C 0.375 176.243 176.117 -0.415 0.000 1.089 52 I CA -0.899 59.978 61.300 -0.705 0.000 1.041 52 I CB 2.119 39.438 38.000 -1.136 0.000 1.235 52 I HN 0.887 nan 8.210 nan 0.000 0.423 53 G N 5.403 114.041 108.800 -0.270 0.000 2.327 53 G HA2 0.657 4.617 3.960 -0.000 0.000 0.302 53 G HA3 0.657 4.617 3.960 -0.000 0.000 0.302 53 G C -0.634 174.170 174.900 -0.161 0.000 1.113 53 G CA -0.419 44.577 45.100 -0.174 0.000 0.921 53 G HN 0.546 nan 8.290 nan 0.000 0.425 54 I N 2.856 123.335 120.570 -0.152 0.000 2.312 54 I HA 0.149 4.318 4.170 -0.000 0.000 0.290 54 I C 0.079 176.151 176.117 -0.074 0.000 1.008 54 I CA -0.717 60.513 61.300 -0.116 0.000 1.226 54 I CB 1.929 39.848 38.000 -0.134 0.000 1.371 54 I HN 0.072 nan 8.210 nan 0.000 0.468 55 V N 6.143 126.031 119.914 -0.043 0.000 2.530 55 V HA 0.712 4.832 4.120 -0.000 0.000 0.282 55 V C 0.412 176.497 176.094 -0.015 0.000 1.048 55 V CA -0.116 62.176 62.300 -0.013 0.000 0.997 55 V CB 0.958 32.788 31.823 0.012 0.000 0.987 55 V HN 0.869 nan 8.190 nan 0.000 0.477 56 A N 3.675 126.494 122.820 -0.003 0.000 2.566 56 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 56 A C -1.384 176.219 177.584 0.031 0.000 1.059 56 A CA -0.624 51.420 52.037 0.012 0.000 0.691 56 A CB 1.694 20.699 19.000 0.009 0.000 1.282 56 A HN 0.668 nan 8.150 nan 0.000 0.401 57 D N 2.092 122.520 120.400 0.046 0.000 2.412 57 D HA 0.438 5.078 4.640 -0.000 0.000 0.224 57 D C 0.488 176.850 176.300 0.105 0.000 1.093 57 D CA -0.198 53.844 54.000 0.069 0.000 0.850 57 D CB 0.701 41.541 40.800 0.067 0.000 1.046 57 D HN 0.389 nan 8.370 nan 0.000 0.507 58 L N 2.595 123.881 121.223 0.104 0.000 2.675 58 L HA 0.134 4.474 4.340 -0.000 0.000 0.239 58 L C 1.527 178.458 176.870 0.102 0.000 1.151 58 L CA 0.084 54.998 54.840 0.123 0.000 0.905 58 L CB -0.113 42.039 42.059 0.155 0.000 1.057 58 L HN 0.394 nan 8.230 nan 0.000 0.435 59 A N -1.797 121.090 122.820 0.111 0.000 2.423 59 A HA 0.187 4.507 4.320 -0.000 0.000 0.246 59 A C -0.213 177.325 177.584 -0.077 0.000 1.278 59 A CA -0.047 52.011 52.037 0.034 0.000 0.903 59 A CB -0.290 18.732 19.000 0.038 0.000 0.997 59 A HN 0.372 nan 8.150 nan 0.000 0.510 60 H N -2.003 117.093 119.070 0.043 0.000 2.689 60 H HA 0.289 4.844 4.556 -0.000 0.000 0.346 60 H C 0.793 176.168 175.328 0.079 0.000 1.037 60 H CA -0.535 55.546 56.048 0.056 0.000 1.234 60 H CB 0.940 30.726 29.762 0.040 0.000 1.572 60 H HN 0.352 nan 8.280 nan 0.000 0.524 61 H N 3.344 122.453 119.070 0.066 0.000 2.353 61 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 61 H C 1.402 176.765 175.328 0.057 0.000 1.103 61 H CA 2.136 58.204 56.048 0.033 0.000 1.293 61 H CB 0.663 30.428 29.762 0.005 0.000 1.372 61 H HN 0.821 nan 8.280 nan 0.000 0.501 62 E N 0.703 120.919 120.200 0.026 0.000 2.047 62 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 62 E C 1.594 178.186 176.600 -0.013 0.000 0.987 62 E CA 1.371 57.750 56.400 -0.035 0.000 0.799 62 E CB -0.631 29.087 29.700 0.029 0.000 0.752 62 E HN 0.500 nan 8.360 nan 0.000 0.449 63 D N 1.281 121.710 120.400 0.049 0.000 2.182 63 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 63 D C 2.154 178.497 176.300 0.072 0.000 0.986 63 D CA 1.211 55.244 54.000 0.056 0.000 0.847 63 D CB -0.132 40.718 40.800 0.083 0.000 0.942 63 D HN 0.082 nan 8.370 nan 0.000 0.467 64 V N 1.046 121.006 119.914 0.076 0.000 2.379 64 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 64 V C 1.807 177.995 176.094 0.156 0.000 1.044 64 V CA 1.557 63.945 62.300 0.147 0.000 1.036 64 V CB -0.374 31.506 31.823 0.095 0.000 0.664 64 V HN 0.133 nan 8.190 nan 0.000 0.453 65 D N 0.289 120.677 120.400 -0.021 0.000 2.104 65 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 65 D C 2.185 178.520 176.300 0.059 0.000 0.994 65 D CA 1.532 55.511 54.000 -0.035 0.000 0.830 65 D CB -0.253 40.457 40.800 -0.150 0.000 0.959 65 D HN 0.329 nan 8.370 nan 0.000 0.452 66 V N 1.452 121.392 119.914 0.043 0.000 2.307 66 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 66 V C 2.561 178.692 176.094 0.062 0.000 1.045 66 V CA 1.760 64.087 62.300 0.044 0.000 1.024 66 V CB -0.767 31.068 31.823 0.020 0.000 0.651 66 V HN 0.175 nan 8.190 nan 0.000 0.449 67 A N -0.759 122.104 122.820 0.073 0.000 1.933 67 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 67 A C 2.046 179.624 177.584 -0.011 0.000 1.175 67 A CA 1.742 53.788 52.037 0.015 0.000 0.628 67 A CB -0.689 18.306 19.000 -0.009 0.000 0.814 67 A HN 0.482 nan 8.150 nan 0.000 0.444 68 F N -0.108 119.854 119.950 0.019 0.000 2.259 68 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 68 F C 2.694 178.527 175.800 0.056 0.000 1.088 68 F CA 0.823 58.846 58.000 0.039 0.000 1.358 68 F CB -0.139 38.874 39.000 0.022 0.000 1.040 68 F HN 0.262 nan 8.300 nan 0.000 0.505 69 A N -0.050 122.887 122.820 0.195 0.000 1.933 69 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 69 A C 2.371 180.019 177.584 0.106 0.000 1.175 69 A CA 1.695 53.809 52.037 0.129 0.000 0.628 69 A CB -1.172 17.879 19.000 0.085 0.000 0.814 69 A HN 0.300 nan 8.150 nan 0.000 0.444 70 A N -0.210 122.658 122.820 0.080 0.000 1.897 70 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 70 A C 2.497 180.148 177.584 0.112 0.000 1.181 70 A CA 1.851 53.929 52.037 0.069 0.000 0.620 70 A CB -0.985 18.026 19.000 0.019 0.000 0.821 70 A HN 0.974 nan 8.150 nan 0.000 0.443 71 A N -0.379 122.499 122.820 0.096 0.000 1.865 71 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 71 A C 2.221 179.997 177.584 0.319 0.000 1.191 71 A CA 1.938 54.091 52.037 0.195 0.000 0.623 71 A CB -1.147 17.895 19.000 0.071 0.000 0.826 71 A HN 0.420 nan 8.150 nan 0.000 0.444 72 V N 0.355 120.428 119.914 0.264 0.000 2.332 72 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 72 V C 2.561 178.731 176.094 0.127 0.000 1.055 72 V CA 2.420 64.851 62.300 0.217 0.000 1.038 72 V CB -0.803 31.133 31.823 0.189 0.000 0.651 72 V HN 0.810 nan 8.190 nan 0.000 0.450 73 E N -1.124 119.154 120.200 0.130 0.000 2.097 73 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 73 E C 2.051 178.714 176.600 0.106 0.000 1.000 73 E CA 2.270 58.731 56.400 0.101 0.000 0.804 73 E CB -0.234 29.528 29.700 0.104 0.000 0.740 73 E HN 0.762 nan 8.360 nan 0.000 0.454 74 W N -0.432 120.829 121.300 -0.065 0.000 2.576 74 W HA 0.213 4.873 4.660 -0.000 0.000 0.275 74 W C 1.645 178.037 176.519 -0.212 0.000 1.241 74 W CA 1.200 58.482 57.345 -0.105 0.000 1.328 74 W CB 0.237 29.649 29.460 -0.080 0.000 1.092 74 W HN 0.083 nan 8.180 nan 0.000 0.586 75 G N -0.296 108.297 108.800 -0.344 0.000 3.274 75 G HA2 0.417 4.377 3.960 -0.000 0.000 0.250 75 G HA3 0.417 4.377 3.960 -0.000 0.000 0.250 75 G C 0.563 175.152 174.900 -0.519 0.000 1.024 75 G CA 0.188 44.733 45.100 -0.925 0.000 0.840 75 G HN 0.630 nan 8.290 nan 0.000 0.522 76 G N 0.167 108.859 108.800 -0.180 0.000 2.796 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 76 G C 0.034 175.052 174.900 0.196 0.000 1.381 76 G CA -0.490 44.611 45.100 0.002 0.000 0.867 76 G HN 0.637 nan 8.290 nan 0.000 0.552 77 L N 2.003 123.323 121.223 0.162 0.000 2.485 77 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 77 L C -1.238 175.772 176.870 0.234 0.000 1.207 77 L CA -1.109 53.842 54.840 0.186 0.000 0.855 77 L CB 0.246 42.369 42.059 0.107 0.000 1.114 77 L HN 0.487 nan 8.230 nan 0.000 0.485 78 P HA 0.175 nan 4.420 nan 0.000 0.282 78 P C -0.418 176.904 177.300 0.036 0.000 1.249 78 P CA -0.511 62.604 63.100 0.025 0.000 0.806 78 P CB 1.133 32.762 31.700 -0.118 0.000 0.984 79 E N 0.572 120.789 120.200 0.028 0.000 2.170 79 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 79 E C 0.277 176.874 176.600 -0.005 0.000 0.981 79 E CA 0.607 57.023 56.400 0.026 0.000 0.830 79 E CB 0.059 29.793 29.700 0.057 0.000 0.775 79 E HN 0.198 nan 8.360 nan 0.000 0.470 80 L N 0.487 121.686 121.223 -0.041 0.000 2.438 80 L HA 0.334 4.674 4.340 -0.000 0.000 0.270 80 L C -1.432 175.411 176.870 -0.046 0.000 0.972 80 L CA -0.880 53.932 54.840 -0.046 0.000 0.831 80 L CB 2.253 44.265 42.059 -0.079 0.000 1.273 80 L HN -0.310 nan 8.230 nan 0.000 0.405 81 V N 6.414 126.331 119.914 0.006 0.000 2.328 81 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 81 V C -0.096 176.028 176.094 0.050 0.000 1.021 81 V CA -0.404 61.927 62.300 0.053 0.000 0.838 81 V CB 1.405 33.315 31.823 0.145 0.000 0.999 81 V HN 0.660 nan 8.190 nan 0.000 0.447 82 L N 5.584 126.825 121.223 0.030 0.000 2.277 82 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 82 L C -0.074 176.833 176.870 0.062 0.000 1.028 82 L CA -0.363 54.488 54.840 0.020 0.000 0.835 82 L CB 0.513 42.554 42.059 -0.030 0.000 1.215 82 L HN 0.682 nan 8.230 nan 0.000 0.425 83 H N 4.551 123.614 119.070 -0.012 0.000 2.594 83 H HA 0.200 4.756 4.556 -0.000 0.000 0.304 83 H C -1.076 174.232 175.328 -0.033 0.000 1.068 83 H CA -0.554 55.492 56.048 -0.003 0.000 1.308 83 H CB 1.117 30.892 29.762 0.022 0.000 1.409 83 H HN 0.586 nan 8.280 nan 0.000 0.460 84 C N 5.856 124.885 119.300 -0.450 0.000 2.170 84 C HA 0.257 4.717 4.460 -0.000 0.000 0.339 84 C C 1.756 176.439 174.990 -0.511 0.000 1.056 84 C CA -0.209 58.587 59.018 -0.371 0.000 1.535 84 C CB -1.089 26.528 27.740 -0.206 0.000 1.785 84 C HN 0.928 nan 8.230 nan 0.000 0.440 85 A N 2.224 124.712 122.820 -0.552 0.000 2.070 85 A HA 0.350 4.669 4.320 -0.000 0.000 0.220 85 A C 1.751 179.248 177.584 -0.145 0.000 1.159 85 A CA 1.778 53.628 52.037 -0.312 0.000 0.656 85 A CB -0.758 18.206 19.000 -0.061 0.000 0.800 85 A HN 1.618 nan 8.150 nan 0.000 0.453 86 G N -1.934 106.788 108.800 -0.131 0.000 2.531 86 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.274 86 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.274 86 G C 0.515 175.410 174.900 -0.009 0.000 1.159 86 G CA 1.381 46.441 45.100 -0.068 0.000 0.969 86 G HN 1.582 nan 8.290 nan 0.000 0.554 87 T N -3.261 111.312 114.554 0.031 0.000 2.585 87 T HA 0.723 5.073 4.350 -0.000 0.000 0.191 87 T C 0.722 175.479 174.700 0.096 0.000 0.934 87 T CA 0.879 63.053 62.100 0.123 0.000 1.270 87 T CB 0.749 69.767 68.868 0.251 0.000 2.101 87 T HN 2.586 nan 8.240 nan 0.000 0.414 96 Y N 1.730 122.037 120.300 0.011 0.000 2.304 96 Y HA 0.608 5.158 4.550 -0.000 0.000 0.327 96 Y C 1.218 177.119 175.900 0.002 0.000 1.209 96 Y CA -0.059 58.043 58.100 0.004 0.000 1.299 96 Y CB 1.201 39.661 38.460 -0.000 0.000 1.249 96 Y HN 0.286 nan 8.280 nan 0.000 0.519 97 T N -1.872 112.769 114.554 0.144 0.000 2.950 97 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 97 T C 0.993 175.735 174.700 0.072 0.000 1.035 97 T CA -0.453 61.697 62.100 0.084 0.000 1.028 97 T CB 1.704 70.600 68.868 0.046 0.000 1.109 97 T HN 0.738 nan 8.240 nan 0.000 0.514 98 A N 0.890 123.737 122.820 0.045 0.000 1.883 98 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 98 A C 2.184 179.783 177.584 0.026 0.000 1.186 98 A CA 1.426 53.481 52.037 0.030 0.000 0.624 98 A CB -0.861 18.150 19.000 0.019 0.000 0.822 98 A HN 0.900 nan 8.150 nan 0.000 0.444 99 E N -0.402 119.812 120.200 0.024 0.000 2.150 99 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 99 E C 1.988 178.598 176.600 0.017 0.000 0.985 99 E CA 1.407 57.817 56.400 0.018 0.000 0.814 99 E CB -0.397 29.312 29.700 0.015 0.000 0.752 99 E HN 0.748 nan 8.360 nan 0.000 0.466 100 Q N 0.428 120.243 119.800 0.025 0.000 2.119 100 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 100 Q C 2.172 178.188 176.000 0.027 0.000 0.972 100 Q CA 0.863 56.679 55.803 0.022 0.000 0.847 100 Q CB -0.012 28.743 28.738 0.029 0.000 0.903 100 Q HN 0.294 nan 8.270 nan 0.000 0.433 101 I N -0.473 120.122 120.570 0.042 0.000 2.277 101 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 101 I C 2.033 178.153 176.117 0.005 0.000 1.094 101 I CA 0.888 62.206 61.300 0.031 0.000 1.393 101 I CB -0.168 37.851 38.000 0.032 0.000 1.078 101 I HN 0.081 nan 8.210 nan 0.000 0.417 102 R N 1.242 121.745 120.500 0.005 0.000 2.094 102 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 102 R C 2.373 178.670 176.300 -0.006 0.000 1.137 102 R CA 2.059 58.158 56.100 -0.002 0.000 0.943 102 R CB -0.845 29.456 30.300 0.002 0.000 0.850 102 R HN 0.460 nan 8.270 nan 0.000 0.433 103 R N 1.178 121.677 120.500 -0.001 0.000 2.094 103 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 103 R C 1.022 177.315 176.300 -0.011 0.000 1.137 103 R CA 1.424 57.524 56.100 -0.000 0.000 0.943 103 R CB -1.246 29.056 30.300 0.002 0.000 0.850 103 R HN -0.024 nan 8.270 nan 0.000 0.433 107 S N 0.692 116.390 115.700 -0.004 0.000 2.453 107 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 107 S C 1.347 175.961 174.600 0.024 0.000 1.005 107 S CA 1.457 59.666 58.200 0.014 0.000 0.949 107 S CB 0.011 63.218 63.200 0.012 0.000 0.774 107 S HN 0.098 nan 8.310 nan 0.000 0.510 108 N N 0.683 119.387 118.700 0.008 0.000 2.511 108 N HA 0.235 4.975 4.740 -0.000 0.000 0.190 108 N C 1.389 176.908 175.510 0.015 0.000 1.037 108 N CA 0.771 53.835 53.050 0.024 0.000 0.895 108 N CB -0.684 37.809 38.487 0.010 0.000 1.149 108 N HN 0.325 nan 8.380 nan 0.000 0.437 109 L N 0.815 122.020 121.223 -0.030 0.000 2.127 109 L HA 0.189 4.529 4.340 -0.000 0.000 0.203 109 L C 1.703 178.478 176.870 -0.158 0.000 1.080 109 L CA 1.073 55.863 54.840 -0.083 0.000 0.768 109 L CB -0.483 41.531 42.059 -0.076 0.000 0.924 109 L HN -0.120 nan 8.230 nan 0.000 0.444 110 V N -0.067 119.771 119.914 -0.125 0.000 2.295 110 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 110 V C 2.827 178.844 176.094 -0.129 0.000 1.049 110 V CA 1.841 64.053 62.300 -0.147 0.000 1.024 110 V CB -1.105 30.646 31.823 -0.121 0.000 0.648 110 V HN 0.724 nan 8.190 nan 0.000 0.447 111 S N -0.393 115.276 115.700 -0.052 0.000 2.368 111 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 111 S C 1.954 176.461 174.600 -0.154 0.000 1.030 111 S CA 2.025 60.225 58.200 0.000 0.000 0.999 111 S CB -0.859 62.433 63.200 0.152 0.000 0.844 111 S HN 0.566 nan 8.310 nan 0.000 0.459 112 T N 2.708 117.170 114.554 -0.154 0.000 2.746 112 T HA 0.092 4.442 4.350 -0.000 0.000 0.267 112 T C 1.744 176.230 174.700 -0.356 0.000 1.039 112 T CA 1.602 63.508 62.100 -0.323 0.000 1.142 112 T CB -0.479 68.346 68.868 -0.070 0.000 0.866 112 T HN 0.413 nan 8.240 nan 0.000 0.444 113 I N 0.519 120.807 120.570 -0.470 0.000 2.252 113 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 113 I C 2.203 178.172 176.117 -0.247 0.000 1.102 113 I CA 1.184 62.100 61.300 -0.641 0.000 1.385 113 I CB -0.329 37.182 38.000 -0.814 0.000 1.064 113 I HN 0.196 nan 8.210 nan 0.000 0.414 114 L N -0.306 120.806 121.223 -0.186 0.000 2.109 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 114 L C 2.534 179.335 176.870 -0.115 0.000 1.086 114 L CA 0.789 55.578 54.840 -0.084 0.000 0.760 114 L CB -0.530 41.516 42.059 -0.022 0.000 0.910 114 L HN 0.049 nan 8.230 nan 0.000 0.437 115 V N 0.106 119.928 119.914 -0.155 0.000 2.343 115 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 115 V C 2.744 178.733 176.094 -0.175 0.000 1.051 115 V CA 1.805 64.012 62.300 -0.156 0.000 1.036 115 V CB -0.836 30.884 31.823 -0.171 0.000 0.654 115 V HN 0.473 nan 8.190 nan 0.000 0.451 116 A N -0.779 121.978 122.820 -0.105 0.000 1.877 116 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 116 A C 2.179 179.756 177.584 -0.012 0.000 1.186 116 A CA 1.910 53.951 52.037 0.007 0.000 0.620 116 A CB -0.464 18.668 19.000 0.220 0.000 0.822 116 A HN 0.611 nan 8.150 nan 0.000 0.443 117 Q N -1.367 118.432 119.800 -0.001 0.000 2.119 117 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 117 Q C 2.294 178.239 176.000 -0.091 0.000 0.972 117 Q CA 1.594 57.391 55.803 -0.009 0.000 0.847 117 Q CB -0.151 28.600 28.738 0.023 0.000 0.903 117 Q HN 0.745 nan 8.270 nan 0.000 0.433 118 Q N 0.170 119.849 119.800 -0.202 0.000 2.124 118 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 118 Q C 1.728 177.501 176.000 -0.379 0.000 0.977 118 Q CA 1.947 57.525 55.803 -0.375 0.000 0.850 118 Q CB -0.109 28.197 28.738 -0.720 0.000 0.901 118 Q HN 0.275 nan 8.270 nan 0.000 0.429 119 T N -0.624 113.747 114.554 -0.306 0.000 2.857 119 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 119 T C 1.762 176.413 174.700 -0.080 0.000 1.048 119 T CA 1.174 63.180 62.100 -0.157 0.000 1.139 119 T CB -0.251 68.574 68.868 -0.071 0.000 0.874 119 T HN 0.091 nan 8.240 nan 0.000 0.455 120 V N 1.837 121.711 119.914 -0.067 0.000 2.295 120 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 120 V C 2.654 178.725 176.094 -0.038 0.000 1.049 120 V CA 1.888 64.165 62.300 -0.040 0.000 1.024 120 V CB -0.651 31.155 31.823 -0.027 0.000 0.648 120 V HN 0.390 nan 8.190 nan 0.000 0.447 121 R N -0.165 120.304 120.500 -0.051 0.000 2.094 121 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 121 R C 2.336 178.618 176.300 -0.031 0.000 1.137 121 R CA 1.981 58.057 56.100 -0.039 0.000 0.943 121 R CB -0.359 29.912 30.300 -0.048 0.000 0.850 121 R HN 0.447 nan 8.270 nan 0.000 0.433 122 L N 0.451 121.647 121.223 -0.046 0.000 2.044 122 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 122 L C 1.999 178.875 176.870 0.010 0.000 1.075 122 L CA 1.427 56.262 54.840 -0.009 0.000 0.747 122 L CB 0.006 42.068 42.059 0.005 0.000 0.903 122 L HN 0.444 nan 8.230 nan 0.000 0.435 123 I N -5.503 115.068 120.570 0.001 0.000 3.966 123 I HA 0.337 4.507 4.170 -0.000 0.000 0.324 123 I C 1.656 177.771 176.117 -0.003 0.000 1.517 123 I CA 0.068 61.373 61.300 0.009 0.000 1.117 123 I CB -0.057 37.956 38.000 0.022 0.000 1.190 123 I HN -0.069 nan 8.210 nan 0.000 0.466 124 G N 1.418 110.212 108.800 -0.010 0.000 2.422 124 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 124 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 124 G C 1.418 176.312 174.900 -0.010 0.000 1.146 124 G CA 0.920 46.012 45.100 -0.013 0.000 0.769 124 G HN 0.527 nan 8.290 nan 0.000 0.547 125 E N -0.441 119.756 120.200 -0.005 0.000 2.140 125 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 125 E C 2.481 179.080 176.600 -0.001 0.000 0.973 125 E CA -0.041 56.357 56.400 -0.003 0.000 0.829 125 E CB 0.058 29.757 29.700 -0.000 0.000 0.781 125 E HN 0.336 nan 8.360 nan 0.000 0.466 126 R N 0.683 121.184 120.500 0.002 0.000 2.115 126 R HA -0.022 4.317 4.340 -0.000 0.000 0.226 126 R C 0.608 176.908 176.300 0.000 0.000 1.100 126 R CA 1.087 57.190 56.100 0.005 0.000 0.980 126 R CB 0.127 30.435 30.300 0.013 0.000 0.875 126 R HN 0.178 nan 8.270 nan 0.000 0.445 127 G N -1.563 107.234 108.800 -0.004 0.000 2.655 127 G HA2 0.253 4.213 3.960 -0.000 0.000 0.680 127 G HA3 0.253 4.213 3.960 -0.000 0.000 0.680 127 G C -0.103 174.791 174.900 -0.010 0.000 1.302 127 G CA -0.613 44.479 45.100 -0.014 0.000 0.872 127 G HN 0.790 nan 8.290 nan 0.000 0.540 128 G N -2.710 106.076 108.800 -0.024 0.000 2.293 128 G HA2 0.531 4.491 3.960 -0.000 0.000 0.282 128 G HA3 0.531 4.491 3.960 -0.000 0.000 0.282 128 G C -1.066 173.815 174.900 -0.032 0.000 1.299 128 G CA 0.489 45.578 45.100 -0.018 0.000 1.018 128 G HN 2.019 nan 8.290 nan 0.000 0.478 129 V N 0.372 120.274 119.914 -0.019 0.000 2.531 129 V HA 0.680 4.799 4.120 -0.000 0.000 0.301 129 V C -0.516 175.579 176.094 0.001 0.000 1.034 129 V CA -0.610 61.681 62.300 -0.016 0.000 0.865 129 V CB 1.506 33.321 31.823 -0.014 0.000 0.995 129 V HN 1.103 nan 8.190 nan 0.000 0.424 130 L N 5.143 126.370 121.223 0.007 0.000 2.295 130 L HA 0.877 5.217 4.340 -0.000 0.000 0.281 130 L C 0.162 177.046 176.870 0.024 0.000 1.018 130 L CA -0.149 54.704 54.840 0.022 0.000 0.841 130 L CB 0.810 42.879 42.059 0.017 0.000 1.218 130 L HN 0.755 nan 8.230 nan 0.000 0.424 131 A N 4.798 127.634 122.820 0.027 0.000 2.303 131 A HA 0.677 4.997 4.320 -0.000 0.000 0.320 131 A C -0.617 176.979 177.584 0.020 0.000 1.192 131 A CA -0.688 51.355 52.037 0.009 0.000 0.821 131 A CB 0.486 19.483 19.000 -0.004 0.000 1.188 131 A HN 0.735 nan 8.150 nan 0.000 0.492 132 N N 1.307 119.997 118.700 -0.017 0.000 2.321 132 N HA 0.442 5.182 4.740 -0.000 0.000 0.299 132 N C -1.256 174.168 175.510 -0.144 0.000 1.048 132 N CA -0.283 52.760 53.050 -0.012 0.000 0.836 132 N CB 2.215 40.709 38.487 0.013 0.000 1.269 132 N HN 0.330 nan 8.380 nan 0.000 0.486 133 V N 3.538 123.369 119.914 -0.139 0.000 2.333 133 V HA 0.277 4.397 4.120 -0.000 0.000 0.274 133 V C 0.044 175.997 176.094 -0.236 0.000 1.028 133 V CA -0.551 61.621 62.300 -0.213 0.000 0.851 133 V CB 0.857 32.583 31.823 -0.161 0.000 1.000 133 V HN 0.424 nan 8.190 nan 0.000 0.456 134 L N 5.617 126.612 121.223 -0.380 0.000 2.556 134 L HA 0.321 4.660 4.340 -0.000 0.000 0.245 134 L C 0.943 177.704 176.870 -0.182 0.000 1.174 134 L CA 0.364 55.023 54.840 -0.302 0.000 1.117 134 L CB 0.381 42.166 42.059 -0.457 0.000 1.409 134 L HN 0.748 nan 8.230 nan 0.000 0.411 135 S N -1.043 114.590 115.700 -0.111 0.000 2.585 135 S HA 0.504 4.973 4.470 -0.000 0.000 0.273 135 S C 0.432 175.021 174.600 -0.018 0.000 1.339 135 S CA -0.637 57.527 58.200 -0.060 0.000 1.028 135 S CB 1.407 64.572 63.200 -0.058 0.000 0.906 135 S HN 0.307 nan 8.310 nan 0.000 0.528 136 S N 1.149 116.838 115.700 -0.018 0.000 2.539 136 S HA 0.579 5.049 4.470 -0.000 0.000 0.235 136 S C -0.023 174.526 174.600 -0.085 0.000 1.326 136 S CA -0.562 57.616 58.200 -0.036 0.000 1.183 136 S CB -0.152 63.053 63.200 0.008 0.000 1.073 136 S HN 1.129 nan 8.310 nan 0.000 0.480 137 A N 3.072 125.798 122.820 -0.157 0.000 2.546 137 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 137 A C 0.815 178.293 177.584 -0.177 0.000 1.063 137 A CA 0.174 52.106 52.037 -0.176 0.000 0.757 137 A CB -0.087 18.780 19.000 -0.221 0.000 0.991 137 A HN 1.151 nan 8.150 nan 0.000 0.503 138 A N 3.388 126.148 122.820 -0.101 0.000 2.489 138 A HA 0.397 4.717 4.320 -0.000 0.000 0.289 138 A C 0.430 177.984 177.584 -0.051 0.000 1.216 138 A CA 0.064 52.074 52.037 -0.045 0.000 0.883 138 A CB -0.372 18.642 19.000 0.024 0.000 1.110 138 A HN 0.841 nan 8.150 nan 0.000 0.523 139 Q N 0.900 120.671 119.800 -0.049 0.000 2.259 139 Q HA 0.452 4.791 4.340 -0.000 0.000 0.249 139 Q C -0.019 176.025 176.000 0.073 0.000 0.914 139 Q CA -0.106 55.694 55.803 -0.004 0.000 0.904 139 Q CB 1.600 30.316 28.738 -0.037 0.000 1.213 139 Q HN 0.772 nan 8.270 nan 0.000 0.428 140 V N 0.901 120.895 119.914 0.133 0.000 2.154 140 V HA 0.769 4.889 4.120 -0.000 0.000 0.265 140 V C 0.727 176.871 176.094 0.084 0.000 1.293 140 V CA 0.385 62.761 62.300 0.126 0.000 1.205 140 V CB -0.138 31.782 31.823 0.162 0.000 1.306 140 V HN 0.891 nan 8.190 nan 0.000 0.479 141 G N 2.283 111.123 108.800 0.066 0.000 2.672 141 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.197 141 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.197 141 G C 0.214 175.148 174.900 0.057 0.000 0.995 141 G CA -0.275 44.859 45.100 0.056 0.000 0.754 141 G HN 0.820 nan 8.290 nan 0.000 0.505 142 K N -0.653 119.781 120.400 0.057 0.000 3.372 142 K HA -0.110 4.210 4.320 -0.000 0.000 0.272 142 K C 1.436 178.090 176.600 0.089 0.000 1.037 142 K CA 1.262 57.587 56.287 0.064 0.000 0.777 142 K CB -1.799 30.740 32.500 0.065 0.000 1.347 142 K HN 1.270 nan 8.250 nan 0.000 0.460 143 A N 0.660 123.532 122.820 0.087 0.000 1.854 143 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 143 A C 1.325 178.991 177.584 0.137 0.000 1.192 143 A CA 1.506 53.597 52.037 0.091 0.000 0.611 143 A CB -0.046 18.990 19.000 0.060 0.000 0.832 143 A HN 0.585 nan 8.150 nan 0.000 0.442 144 N N -0.653 118.157 118.700 0.183 0.000 2.320 144 N HA 0.132 4.871 4.740 -0.000 0.000 0.237 144 N C 0.990 176.787 175.510 0.478 0.000 1.129 144 N CA 0.182 53.408 53.050 0.295 0.000 0.854 144 N CB 0.341 38.976 38.487 0.246 0.000 1.083 144 N HN 0.663 nan 8.380 nan 0.000 0.504 145 E N 0.853 121.260 120.200 0.344 0.000 2.085 145 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 145 E C 1.888 178.674 176.600 0.309 0.000 0.994 145 E CA 1.796 58.379 56.400 0.304 0.000 0.801 145 E CB 0.085 29.893 29.700 0.181 0.000 0.743 145 E HN 0.321 nan 8.360 nan 0.000 0.453 146 S N 0.138 115.981 115.700 0.237 0.000 2.423 146 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 146 S C 1.984 176.640 174.600 0.093 0.000 1.014 146 S CA 0.975 59.250 58.200 0.125 0.000 0.965 146 S CB -0.314 62.894 63.200 0.014 0.000 0.785 146 S HN 0.367 nan 8.310 nan 0.000 0.495 147 L N 0.328 121.624 121.223 0.122 0.000 2.109 147 L HA 0.224 4.564 4.340 -0.000 0.000 0.207 147 L C 2.031 178.926 176.870 0.043 0.000 1.086 147 L CA 1.430 56.299 54.840 0.049 0.000 0.760 147 L CB -1.044 41.099 42.059 0.139 0.000 0.910 147 L HN 0.245 nan 8.230 nan 0.000 0.437 148 Y N -1.179 119.203 120.300 0.136 0.000 2.200 148 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 148 Y C 2.758 178.730 175.900 0.121 0.000 1.137 148 Y CA 1.739 59.903 58.100 0.107 0.000 1.163 148 Y CB -0.987 37.529 38.460 0.094 0.000 0.988 148 Y HN 0.262 nan 8.280 nan 0.000 0.518 149 C N -0.639 118.852 119.300 0.318 0.000 2.436 149 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 149 C C 3.026 178.233 174.990 0.362 0.000 1.241 149 C CA 0.944 60.178 59.018 0.361 0.000 1.721 149 C CB -1.500 26.455 27.740 0.359 0.000 2.043 149 C HN 0.651 nan 8.230 nan 0.000 0.472 150 A N 0.037 122.991 122.820 0.224 0.000 1.884 150 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 150 A C 2.319 180.001 177.584 0.164 0.000 1.197 150 A CA 2.677 54.814 52.037 0.165 0.000 0.637 150 A CB -1.320 17.719 19.000 0.066 0.000 0.827 150 A HN 0.534 nan 8.150 nan 0.000 0.450 151 S N 0.050 115.817 115.700 0.111 0.000 2.353 151 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 151 S C 2.134 176.787 174.600 0.090 0.000 1.035 151 S CA 2.179 60.423 58.200 0.074 0.000 1.025 151 S CB -0.434 62.781 63.200 0.025 0.000 0.902 151 S HN 0.772 nan 8.310 nan 0.000 0.440 152 K N -0.920 119.534 120.400 0.090 0.000 2.057 152 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 152 K C 1.975 178.546 176.600 -0.049 0.000 1.050 152 K CA 1.401 57.685 56.287 -0.006 0.000 0.935 152 K CB -0.771 31.692 32.500 -0.062 0.000 0.715 152 K HN 0.469 nan 8.250 nan 0.000 0.439 153 W N 2.750 124.125 121.300 0.125 0.000 2.335 153 W HA -0.033 4.627 4.660 -0.000 0.000 0.311 153 W C 1.679 178.261 176.519 0.106 0.000 1.213 153 W CA 1.070 58.484 57.345 0.116 0.000 1.274 153 W CB -0.936 28.578 29.460 0.090 0.000 1.148 153 W HN 0.264 nan 8.180 nan 0.000 0.498 157 G N 1.245 110.196 108.800 0.252 0.000 2.480 157 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 157 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 157 G C 1.062 176.068 174.900 0.177 0.000 1.200 157 G CA 1.173 46.407 45.100 0.224 0.000 0.782 157 G HN 0.261 nan 8.290 nan 0.000 0.554 158 F N 1.367 121.360 119.950 0.071 0.000 2.065 158 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 158 F C 2.479 178.298 175.800 0.033 0.000 1.112 158 F CA 1.636 59.660 58.000 0.039 0.000 1.212 158 F CB -0.353 38.660 39.000 0.021 0.000 0.975 158 F HN 0.070 nan 8.300 nan 0.000 0.476 159 L N -0.068 121.134 121.223 -0.034 0.000 2.056 159 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 159 L C 2.384 179.177 176.870 -0.129 0.000 1.078 159 L CA 1.605 56.358 54.840 -0.145 0.000 0.749 159 L CB -0.802 41.283 42.059 0.044 0.000 0.901 159 L HN 0.169 nan 8.230 nan 0.000 0.433 160 E N -0.676 119.509 120.200 -0.025 0.000 2.208 160 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 160 E C 2.308 178.884 176.600 -0.039 0.000 0.988 160 E CA 1.164 57.565 56.400 0.003 0.000 0.828 160 E CB 0.023 29.767 29.700 0.073 0.000 0.763 160 E HN 0.309 nan 8.360 nan 0.000 0.478 161 S N 0.646 116.297 115.700 -0.082 0.000 2.395 161 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 161 S C 1.923 176.415 174.600 -0.180 0.000 1.027 161 S CA 0.365 58.504 58.200 -0.101 0.000 0.965 161 S CB 0.028 63.180 63.200 -0.080 0.000 0.812 161 S HN 0.169 nan 8.310 nan 0.000 0.482 162 L N 2.831 123.856 121.223 -0.331 0.000 2.109 162 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 162 L C 2.412 179.176 176.870 -0.178 0.000 1.086 162 L CA 2.103 56.736 54.840 -0.345 0.000 0.760 162 L CB -0.800 40.901 42.059 -0.596 0.000 0.910 162 L HN 0.500 nan 8.230 nan 0.000 0.437 163 R N -0.271 120.151 120.500 -0.130 0.000 2.092 163 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 163 R C 2.056 178.335 176.300 -0.035 0.000 1.119 163 R CA 1.341 57.406 56.100 -0.058 0.000 0.970 163 R CB -1.184 29.105 30.300 -0.019 0.000 0.864 163 R HN 0.265 nan 8.270 nan 0.000 0.440 164 A N 1.273 124.071 122.820 -0.037 0.000 2.015 164 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 164 A C 2.132 179.700 177.584 -0.027 0.000 1.163 164 A CA 1.451 53.476 52.037 -0.020 0.000 0.646 164 A CB -0.479 18.512 19.000 -0.014 0.000 0.806 164 A HN 0.624 nan 8.150 nan 0.000 0.448 165 E N -0.154 120.018 120.200 -0.047 0.000 2.152 165 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 165 E C 1.182 177.760 176.600 -0.037 0.000 0.983 165 E CA 0.597 56.970 56.400 -0.045 0.000 0.818 165 E CB -0.101 29.559 29.700 -0.067 0.000 0.758 165 E HN 0.610 nan 8.360 nan 0.000 0.467 166 L N 1.304 122.503 121.223 -0.041 0.000 2.629 166 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 166 L C 0.676 177.537 176.870 -0.014 0.000 1.151 166 L CA -0.234 54.588 54.840 -0.030 0.000 0.924 166 L CB 0.011 42.048 42.059 -0.037 0.000 1.137 166 L HN -0.077 nan 8.230 nan 0.000 0.457 167 K N 1.487 121.882 120.400 -0.008 0.000 2.550 167 K HA -0.123 4.197 4.320 -0.000 0.000 0.280 167 K C 0.233 176.834 176.600 0.001 0.000 0.987 167 K CA 0.731 57.020 56.287 0.003 0.000 1.048 167 K CB 0.332 32.834 32.500 0.004 0.000 0.879 167 K HN 0.217 nan 8.250 nan 0.000 0.491 168 D N -0.258 120.145 120.400 0.006 0.000 2.946 168 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 168 D C -0.160 176.138 176.300 -0.003 0.000 1.068 168 D CA 1.157 55.159 54.000 0.003 0.000 1.011 168 D CB -0.909 39.892 40.800 0.003 0.000 1.105 168 D HN 0.474 nan 8.370 nan 0.000 0.425 169 S N 0.728 116.423 115.700 -0.008 0.000 2.489 169 S HA 0.454 4.923 4.470 -0.000 0.000 0.291 169 S C -1.486 173.103 174.600 -0.019 0.000 1.151 169 S CA -1.224 56.968 58.200 -0.013 0.000 1.082 169 S CB 2.005 65.196 63.200 -0.015 0.000 1.019 169 S HN -0.197 nan 8.310 nan 0.000 0.492 170 P HA 0.006 nan 4.420 nan 0.000 0.231 170 P C 0.155 177.430 177.300 -0.043 0.000 1.158 170 P CA 0.190 63.272 63.100 -0.031 0.000 0.763 170 P CB -0.116 31.571 31.700 -0.021 0.000 0.805 171 L N 0.841 122.043 121.223 -0.035 0.000 2.281 171 L HA 0.283 4.623 4.340 -0.000 0.000 0.285 171 L C 0.187 177.031 176.870 -0.044 0.000 1.074 171 L CA -0.584 54.234 54.840 -0.036 0.000 0.817 171 L CB 0.260 42.304 42.059 -0.025 0.000 1.168 171 L HN -0.228 nan 8.230 nan 0.000 0.434 172 R N 4.558 125.021 120.500 -0.062 0.000 2.346 172 R HA 0.583 4.923 4.340 -0.000 0.000 0.311 172 R C -1.240 175.060 176.300 0.000 0.000 0.983 172 R CA -0.842 55.221 56.100 -0.062 0.000 0.880 172 R CB 1.220 31.391 30.300 -0.214 0.000 1.100 172 R HN 0.447 nan 8.270 nan 0.000 0.453 173 L N 3.397 124.644 121.223 0.041 0.000 2.272 173 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 173 L C -0.725 176.191 176.870 0.077 0.000 1.032 173 L CA -0.319 54.545 54.840 0.040 0.000 0.810 173 L CB 1.923 43.989 42.059 0.012 0.000 1.205 173 L HN 0.332 nan 8.230 nan 0.000 0.422 174 V N 3.716 123.664 119.914 0.057 0.000 2.487 174 V HA 0.530 4.649 4.120 -0.000 0.000 0.298 174 V C -0.479 175.610 176.094 -0.007 0.000 1.028 174 V CA -0.836 61.496 62.300 0.054 0.000 0.860 174 V CB 1.789 33.652 31.823 0.067 0.000 0.991 174 V HN 0.655 nan 8.190 nan 0.000 0.427 175 N N 5.109 123.797 118.700 -0.021 0.000 2.392 175 N HA 0.678 5.418 4.740 -0.000 0.000 0.283 175 N C -1.065 174.288 175.510 -0.263 0.000 1.003 175 N CA -0.328 52.631 53.050 -0.151 0.000 0.892 175 N CB 2.272 40.728 38.487 -0.050 0.000 1.193 175 N HN 0.530 nan 8.380 nan 0.000 0.487 176 L N 2.242 123.188 121.223 -0.461 0.000 2.341 176 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 176 L C -0.987 175.531 176.870 -0.587 0.000 1.005 176 L CA -0.842 53.786 54.840 -0.353 0.000 0.818 176 L CB 1.144 43.094 42.059 -0.181 0.000 1.259 176 L HN 0.427 nan 8.230 nan 0.000 0.418 177 Y N 2.868 122.949 120.300 -0.366 0.000 2.863 177 Y HA 0.330 4.880 4.550 -0.000 0.000 0.348 177 Y C -2.311 173.506 175.900 -0.139 0.000 1.028 177 Y CA -2.771 55.145 58.100 -0.307 0.000 1.213 177 Y CB 0.708 38.842 38.460 -0.544 0.000 1.120 177 Y HN 0.351 nan 8.280 nan 0.000 0.598 178 P HA 0.163 nan 4.420 nan 0.000 0.279 178 P C -0.200 177.129 177.300 0.047 0.000 1.318 178 P CA -0.026 63.095 63.100 0.034 0.000 0.819 178 P CB 1.131 32.837 31.700 0.010 0.000 0.927 179 S N 2.843 118.587 115.700 0.073 0.000 2.420 179 S HA 0.578 5.048 4.470 -0.000 0.000 0.313 179 S C 0.993 175.623 174.600 0.051 0.000 1.079 179 S CA 0.114 58.352 58.200 0.064 0.000 1.104 179 S CB 0.198 63.451 63.200 0.087 0.000 0.969 179 S HN 0.730 nan 8.310 nan 0.000 0.471 180 G N 3.114 111.933 108.800 0.030 0.000 2.189 180 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.113 180 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.113 180 G C -0.294 174.629 174.900 0.040 0.000 1.038 180 G CA -0.764 44.360 45.100 0.040 0.000 0.704 180 G HN 0.609 nan 8.290 nan 0.000 0.490 181 I N 1.338 121.912 120.570 0.006 0.000 2.662 181 I HA 0.635 4.804 4.170 -0.000 0.000 0.291 181 I C 1.227 177.317 176.117 -0.045 0.000 1.046 181 I CA -1.111 60.185 61.300 -0.007 0.000 1.361 181 I CB 0.621 38.611 38.000 -0.017 0.000 1.429 181 I HN 0.394 nan 8.210 nan 0.000 0.558 182 R N 4.173 124.638 120.500 -0.059 0.000 2.560 182 R HA 0.727 5.067 4.340 -0.000 0.000 0.270 182 R C -0.527 175.671 176.300 -0.170 0.000 1.074 182 R CA -0.695 55.334 56.100 -0.118 0.000 1.140 182 R CB 0.923 31.157 30.300 -0.109 0.000 1.073 182 R HN 0.547 nan 8.270 nan 0.000 0.527 183 S N -0.415 115.109 115.700 -0.293 0.000 2.608 183 S HA 0.200 4.670 4.470 -0.000 0.000 0.285 183 S C -0.710 173.566 174.600 -0.539 0.000 1.108 183 S CA 0.041 58.058 58.200 -0.305 0.000 0.858 183 S CB 1.212 64.295 63.200 -0.195 0.000 1.077 183 S HN 0.944 nan 8.310 nan 0.000 0.450 184 E N 0.686 120.648 120.200 -0.396 0.000 4.153 184 E HA -0.166 4.184 4.350 -0.000 0.000 0.376 184 E C -0.390 176.024 176.600 -0.310 0.000 0.598 184 E CA 2.509 58.687 56.400 -0.369 0.000 1.343 184 E CB -2.061 27.433 29.700 -0.343 0.000 1.793 184 E HN 1.066 nan 8.360 nan 0.000 0.392 200 P HA -0.058 nan 4.420 nan 0.000 0.216 200 P C 1.257 178.562 177.300 0.008 0.000 1.153 200 P CA 1.332 64.436 63.100 0.007 0.000 0.858 200 P CB 0.111 31.805 31.700 -0.010 0.000 0.789 201 E N -0.370 119.832 120.200 0.004 0.000 2.038 201 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 201 E C 1.819 178.407 176.600 -0.021 0.000 1.000 201 E CA 1.459 57.854 56.400 -0.008 0.000 0.803 201 E CB -1.002 28.693 29.700 -0.008 0.000 0.750 201 E HN 0.284 nan 8.360 nan 0.000 0.448 202 D N -0.098 120.295 120.400 -0.011 0.000 2.117 202 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 202 D C 1.824 178.130 176.300 0.010 0.000 0.982 202 D CA 1.451 55.424 54.000 -0.044 0.000 0.828 202 D CB -0.440 40.369 40.800 0.016 0.000 0.967 202 D HN 0.195 nan 8.370 nan 0.000 0.464 203 A N 1.426 124.297 122.820 0.085 0.000 1.851 203 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 203 A C 2.380 180.023 177.584 0.098 0.000 1.195 203 A CA 2.794 54.912 52.037 0.136 0.000 0.622 203 A CB -1.106 17.943 19.000 0.082 0.000 0.831 203 A HN 0.234 nan 8.150 nan 0.000 0.444 204 A N -0.288 122.554 122.820 0.036 0.000 1.927 204 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 204 A C 2.525 180.116 177.584 0.011 0.000 1.185 204 A CA 2.828 54.875 52.037 0.016 0.000 0.639 204 A CB -1.163 17.835 19.000 -0.004 0.000 0.820 204 A HN 1.255 nan 8.150 nan 0.000 0.451 205 A N -1.552 121.248 122.820 -0.033 0.000 1.902 205 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 205 A C 1.284 178.828 177.584 -0.065 0.000 1.181 205 A CA 0.845 52.831 52.037 -0.085 0.000 0.623 205 A CB -0.618 18.278 19.000 -0.173 0.000 0.818 205 A HN 0.472 nan 8.150 nan 0.000 0.443 209 D N 1.717 122.154 120.400 0.061 0.000 2.117 209 D HA -0.082 4.557 4.640 -0.000 0.000 0.197 209 D C 2.082 178.430 176.300 0.080 0.000 0.987 209 D CA 1.748 55.790 54.000 0.070 0.000 0.829 209 D CB 0.043 40.891 40.800 0.079 0.000 0.961 209 D HN 0.399 nan 8.370 nan 0.000 0.460 210 A N 0.252 123.127 122.820 0.091 0.000 1.972 210 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 210 A C 2.121 179.747 177.584 0.071 0.000 1.169 210 A CA 0.782 52.867 52.037 0.080 0.000 0.635 210 A CB -0.589 18.458 19.000 0.078 0.000 0.810 210 A HN 0.244 nan 8.150 nan 0.000 0.446 211 L N 0.185 121.444 121.223 0.060 0.000 2.591 211 L HA 0.053 4.393 4.340 -0.000 0.000 0.228 211 L C 0.155 177.062 176.870 0.061 0.000 1.133 211 L CA -0.283 54.589 54.840 0.053 0.000 0.880 211 L CB -0.168 41.905 42.059 0.023 0.000 1.033 211 L HN 0.266 nan 8.230 nan 0.000 0.450 212 E N 1.601 121.842 120.200 0.069 0.000 2.415 212 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 212 E C 0.184 176.829 176.600 0.075 0.000 0.995 212 E CA -0.025 56.420 56.400 0.075 0.000 0.915 212 E CB 1.190 30.931 29.700 0.069 0.000 0.951 212 E HN 0.137 nan 8.360 nan 0.000 0.449 213 A N 5.093 127.955 122.820 0.071 0.000 2.440 213 A HA 0.293 4.613 4.320 -0.000 0.000 0.251 213 A C 0.259 177.878 177.584 0.059 0.000 1.089 213 A CA 0.062 52.137 52.037 0.062 0.000 0.779 213 A CB 0.438 19.470 19.000 0.052 0.000 1.022 213 A HN 0.539 nan 8.150 nan 0.000 0.492 214 R N 1.630 122.167 120.500 0.063 0.000 2.836 214 R HA 0.435 4.775 4.340 -0.000 0.000 0.269 214 R C 0.590 176.921 176.300 0.052 0.000 1.010 214 R CA -0.618 55.515 56.100 0.054 0.000 0.930 214 R CB 1.783 32.117 30.300 0.058 0.000 1.218 214 R HN 0.691 nan 8.270 nan 0.000 0.473 215 S N 0.380 116.105 115.700 0.042 0.000 2.355 215 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 215 S C 1.620 176.246 174.600 0.043 0.000 1.031 215 S CA 1.859 60.081 58.200 0.036 0.000 0.993 215 S CB -0.059 63.157 63.200 0.027 0.000 0.859 215 S HN 0.768 nan 8.310 nan 0.000 0.453 216 S N -0.296 115.433 115.700 0.048 0.000 2.535 216 S HA 0.292 4.762 4.470 -0.000 0.000 0.214 216 S C 0.552 175.195 174.600 0.072 0.000 0.980 216 S CA -0.112 58.118 58.200 0.051 0.000 0.907 216 S CB -0.657 62.565 63.200 0.037 0.000 0.790 216 S HN 0.710 nan 8.310 nan 0.000 0.510 217 C N 0.336 119.695 119.300 0.097 0.000 3.275 217 C HA 0.830 5.290 4.460 -0.000 0.000 0.340 217 C C -1.133 173.976 174.990 0.200 0.000 1.366 217 C CA -0.960 58.138 59.018 0.133 0.000 1.227 217 C CB 1.043 28.814 27.740 0.052 0.000 1.512 217 C HN 0.653 nan 8.230 nan 0.000 0.461 218 H N -1.156 117.929 119.070 0.026 0.000 2.985 218 H HA 0.794 5.350 4.556 -0.000 0.000 0.360 218 H C -1.469 173.878 175.328 0.032 0.000 1.221 218 H CA -0.918 55.146 56.048 0.028 0.000 1.121 218 H CB 0.951 30.727 29.762 0.025 0.000 1.854 218 H HN 0.701 nan 8.280 nan 0.000 0.551 219 V N 2.103 122.013 119.914 -0.006 0.000 2.488 219 V HA 0.072 4.192 4.120 -0.000 0.000 0.277 219 V C 1.524 177.576 176.094 -0.069 0.000 1.046 219 V CA 0.705 62.973 62.300 -0.054 0.000 0.986 219 V CB 1.145 32.984 31.823 0.028 0.000 0.989 219 V HN 1.043 nan 8.190 nan 0.000 0.475 220 T N 0.458 114.944 114.554 -0.114 0.000 3.039 220 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 220 T C 0.103 174.830 174.700 0.045 0.000 1.052 220 T CA 0.116 62.196 62.100 -0.033 0.000 1.125 220 T CB 0.122 68.950 68.868 -0.066 0.000 0.908 220 T HN 0.662 nan 8.240 nan 0.000 0.473 221 D N 0.202 120.637 120.400 0.058 0.000 2.947 221 D HA 0.614 5.253 4.640 -0.000 0.000 0.224 221 D C -1.975 174.375 176.300 0.082 0.000 1.230 221 D CA -0.554 53.502 54.000 0.094 0.000 0.871 221 D CB 2.405 43.328 40.800 0.205 0.000 1.671 221 D HN 0.137 nan 8.370 nan 0.000 0.507 222 L N 2.237 123.451 121.223 -0.014 0.000 2.404 222 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 222 L C -2.019 174.791 176.870 -0.099 0.000 0.980 222 L CA -0.462 54.386 54.840 0.012 0.000 0.836 222 L CB 0.828 42.893 42.059 0.009 0.000 1.238 222 L HN 0.338 nan 8.230 nan 0.000 0.408 223 F N 6.024 125.994 119.950 0.034 0.000 2.426 223 F HA 0.595 5.122 4.527 -0.000 0.000 0.348 223 F C -0.032 175.743 175.800 -0.042 0.000 1.124 223 F CA -0.437 57.571 58.000 0.013 0.000 1.008 223 F CB 1.273 40.219 39.000 -0.089 0.000 1.139 223 F HN 0.220 nan 8.300 nan 0.000 0.452 224 I N 2.674 123.304 120.570 0.101 0.000 2.404 224 I HA 0.678 4.848 4.170 -0.000 0.000 0.293 224 I C 0.362 176.510 176.117 0.052 0.000 0.992 224 I CA -0.554 60.751 61.300 0.008 0.000 1.149 224 I CB 1.797 39.795 38.000 -0.004 0.000 1.315 224 I HN 0.681 nan 8.210 nan 0.000 0.446 225 G N 4.601 113.416 108.800 0.025 0.000 2.498 225 G HA2 0.557 4.517 3.960 -0.000 0.000 0.312 225 G HA3 0.557 4.517 3.960 -0.000 0.000 0.312 225 G C -0.654 174.271 174.900 0.042 0.000 1.230 225 G CA -0.855 44.270 45.100 0.041 0.000 0.968 225 G HN 0.469 nan 8.290 nan 0.000 0.481 226 R N 0.481 121.012 120.500 0.051 0.000 2.698 226 R HA 0.045 4.384 4.340 -0.000 0.000 0.266 226 R C -0.160 176.152 176.300 0.021 0.000 1.026 226 R CA -0.236 55.895 56.100 0.053 0.000 1.102 226 R CB 0.308 30.647 30.300 0.066 0.000 0.978 226 R HN 0.448 nan 8.270 nan 0.000 0.436 227 N N 1.715 120.416 118.700 0.002 0.000 2.467 227 N HA 0.000 4.740 4.740 -0.000 0.000 0.262 227 N C 0.003 175.476 175.510 -0.062 0.000 1.234 227 N CA -0.046 52.986 53.050 -0.030 0.000 0.952 227 N CB 0.586 39.048 38.487 -0.041 0.000 1.158 227 N HN 0.407 nan 8.380 nan 0.000 0.463 228 E N -0.094 120.074 120.200 -0.053 0.000 2.390 228 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 228 E C 0.407 176.950 176.600 -0.095 0.000 1.076 228 E CA -0.263 56.103 56.400 -0.057 0.000 0.905 228 E CB 0.698 30.376 29.700 -0.036 0.000 0.984 228 E HN 0.613 nan 8.360 nan 0.000 0.427 229 G N 0.000 108.745 108.800 -0.092 0.000 5.446 229 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 229 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 229 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925