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 2gcu_1_A DATA FIRST_RESID 12 DATA SEQUENCE MKLLFRQLFE NESSTFTYLL ADVSHPDKPA LLIDPVDKTV DRDLKLIDEL DATA SEQUENCE GLKLIYAMNT HVHADHVTGT GLLKTKLPGV KSVISKASGS KADLFLEPGD DATA SEQUENCE KVSIGDIYLE VRATPGHTAG CVTYVTGEGA DQPQPRMAFT GDAVLIRGCG DATA SEQUENCE RTDFQEGSSD QLYESVHSQI FTLPKDTLIY PAHDYKGFEV STVGEEMQHN DATA SEQUENCE PRLTKDKETF KTIMSNLNLS YPKMIDVAVP ANMVXGLQDV PSQA 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.325 176.300 0.042 0.000 1.140 12 M CA 0.000 55.333 55.300 0.054 0.000 0.988 12 M CB 0.000 32.628 32.600 0.047 0.000 1.302 13 K N 4.507 124.935 120.400 0.046 0.000 2.579 13 K HA 0.574 4.894 4.320 -0.000 0.000 0.250 13 K C -1.952 174.674 176.600 0.042 0.000 0.952 13 K CA -0.603 55.708 56.287 0.039 0.000 0.857 13 K CB 1.661 34.184 32.500 0.039 0.000 1.123 13 K HN 0.678 nan 8.250 nan 0.000 0.433 14 L N 5.713 126.959 121.223 0.039 0.000 2.319 14 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 14 L C -1.284 175.632 176.870 0.077 0.000 1.099 14 L CA -0.183 54.688 54.840 0.053 0.000 0.828 14 L CB 0.787 42.869 42.059 0.038 0.000 1.150 14 L HN 0.790 nan 8.230 nan 0.000 0.442 15 L N 5.995 127.269 121.223 0.085 0.000 2.307 15 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 15 L C -1.535 175.432 176.870 0.161 0.000 1.023 15 L CA -0.496 54.400 54.840 0.094 0.000 0.810 15 L CB 1.188 43.276 42.059 0.048 0.000 1.231 15 L HN 0.713 nan 8.230 nan 0.000 0.423 16 F N 5.477 125.422 119.950 -0.007 0.000 2.561 16 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 16 F C -1.305 174.488 175.800 -0.012 0.000 1.126 16 F CA -0.570 57.422 58.000 -0.013 0.000 0.918 16 F CB 1.257 40.250 39.000 -0.012 0.000 1.199 16 F HN 0.390 nan 8.300 nan 0.000 0.444 17 R N 4.465 124.492 120.500 -0.789 0.000 2.621 17 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 17 R C -1.469 174.317 176.300 -0.858 0.000 0.998 17 R CA -0.846 54.834 56.100 -0.700 0.000 0.895 17 R CB 2.211 32.325 30.300 -0.311 0.000 1.195 17 R HN 0.860 nan 8.270 nan 0.000 0.450 18 Q N 3.340 122.738 119.800 -0.669 0.000 2.293 18 Q HA 0.577 4.916 4.340 -0.000 0.000 0.261 18 Q C -1.169 174.682 176.000 -0.249 0.000 0.960 18 Q CA -0.521 54.999 55.803 -0.471 0.000 0.882 18 Q CB 1.155 29.718 28.738 -0.291 0.000 1.275 18 Q HN 0.508 nan 8.270 nan 0.000 0.445 19 L N 3.391 124.496 121.223 -0.197 0.000 2.370 19 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 19 L C -1.070 175.886 176.870 0.144 0.000 1.002 19 L CA -0.945 53.874 54.840 -0.036 0.000 0.818 19 L CB 1.794 43.788 42.059 -0.109 0.000 1.325 19 L HN 0.604 nan 8.230 nan 0.000 0.418 20 F N 1.651 121.585 119.950 -0.027 0.000 2.520 20 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 20 F C -0.296 175.414 175.800 -0.150 0.000 1.103 20 F CA -0.468 57.479 58.000 -0.088 0.000 0.926 20 F CB 1.809 40.795 39.000 -0.023 0.000 1.154 20 F HN 0.362 nan 8.300 nan 0.000 0.453 21 E N 5.407 125.145 120.200 -0.771 0.000 2.102 21 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 21 E C 0.249 176.280 176.600 -0.948 0.000 0.894 21 E CA -0.201 55.810 56.400 -0.649 0.000 0.746 21 E CB 0.686 30.090 29.700 -0.493 0.000 1.129 21 E HN 0.877 nan 8.360 nan 0.000 0.416 22 N N 4.233 122.540 118.700 -0.655 0.000 2.331 22 N HA -0.155 4.585 4.740 -0.000 0.000 0.180 22 N C 0.712 176.041 175.510 -0.303 0.000 1.019 22 N CA 0.781 53.508 53.050 -0.539 0.000 0.881 22 N CB 0.135 38.561 38.487 -0.101 0.000 0.972 22 N HN 0.436 nan 8.380 nan 0.000 0.435 23 E N 0.575 120.638 120.200 -0.230 0.000 2.106 23 E HA -0.089 4.260 4.350 -0.000 0.000 0.192 23 E C 1.338 177.880 176.600 -0.096 0.000 0.984 23 E CA 1.679 58.008 56.400 -0.120 0.000 0.806 23 E CB 0.003 29.651 29.700 -0.085 0.000 0.750 23 E HN 0.624 nan 8.360 nan 0.000 0.458 24 S N -0.918 114.690 115.700 -0.154 0.000 2.559 24 S HA 0.152 4.622 4.470 -0.000 0.000 0.226 24 S C 0.599 175.187 174.600 -0.020 0.000 1.000 24 S CA -0.092 58.089 58.200 -0.033 0.000 0.948 24 S CB 0.744 63.965 63.200 0.036 0.000 0.870 24 S HN 0.009 nan 8.310 nan 0.000 0.497 25 S N 0.970 116.486 115.700 -0.307 0.000 3.698 25 S HA -0.129 4.341 4.470 -0.000 0.000 0.338 25 S C 0.065 174.401 174.600 -0.439 0.000 1.089 25 S CA 0.926 58.872 58.200 -0.423 0.000 0.991 25 S CB -2.355 60.826 63.200 -0.032 0.000 0.909 25 S HN 0.757 nan 8.310 nan 0.000 0.485 26 T N 1.846 116.028 114.554 -0.621 0.000 2.837 26 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 26 T C -0.081 174.265 174.700 -0.590 0.000 0.984 26 T CA -0.156 61.572 62.100 -0.619 0.000 1.049 26 T CB 0.332 68.812 68.868 -0.647 0.000 0.947 26 T HN 0.147 nan 8.240 nan 0.000 0.472 27 F N 2.079 121.882 119.950 -0.246 0.000 2.410 27 F HA 0.394 4.920 4.527 -0.000 0.000 0.349 27 F C 1.173 176.696 175.800 -0.462 0.000 1.117 27 F CA -0.721 57.107 58.000 -0.286 0.000 1.104 27 F CB 1.084 39.940 39.000 -0.241 0.000 1.122 27 F HN 0.376 nan 8.300 nan 0.000 0.483 28 T N 3.454 117.821 114.554 -0.311 0.000 2.867 28 T HA 0.473 4.823 4.350 -0.000 0.000 0.282 28 T C -1.146 173.218 174.700 -0.560 0.000 1.000 28 T CA -0.427 61.482 62.100 -0.319 0.000 1.042 28 T CB 0.570 69.309 68.868 -0.215 0.000 0.973 28 T HN 0.212 nan 8.240 nan 0.000 0.465 29 Y N 1.707 121.962 120.300 -0.075 0.000 2.364 29 Y HA 0.604 5.154 4.550 -0.000 0.000 0.340 29 Y C -0.294 175.477 175.900 -0.214 0.000 0.975 29 Y CA -1.258 56.732 58.100 -0.183 0.000 1.089 29 Y CB 1.352 39.693 38.460 -0.199 0.000 1.192 29 Y HN 0.402 nan 8.280 nan 0.000 0.454 30 L N 4.937 126.092 121.223 -0.114 0.000 2.287 30 L HA 0.696 5.035 4.340 -0.000 0.000 0.287 30 L C -1.798 175.057 176.870 -0.025 0.000 1.022 30 L CA -0.571 54.213 54.840 -0.093 0.000 0.814 30 L CB 0.661 42.647 42.059 -0.122 0.000 1.217 30 L HN 0.512 nan 8.230 nan 0.000 0.420 31 L N 5.313 126.538 121.223 0.004 0.000 2.386 31 L HA 0.962 5.302 4.340 -0.000 0.000 0.271 31 L C -0.440 176.443 176.870 0.021 0.000 0.993 31 L CA -0.242 54.638 54.840 0.067 0.000 0.819 31 L CB 1.906 43.988 42.059 0.039 0.000 1.294 31 L HN 0.779 nan 8.230 nan 0.000 0.414 32 A N 0.818 123.660 122.820 0.037 0.000 2.515 32 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 32 A C -1.578 176.022 177.584 0.026 0.000 1.059 32 A CA -0.517 51.528 52.037 0.014 0.000 0.698 32 A CB 1.463 20.466 19.000 0.004 0.000 1.289 32 A HN 0.580 nan 8.150 nan 0.000 0.404 33 D N 2.134 122.543 120.400 0.014 0.000 2.441 33 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 33 D C 1.042 177.377 176.300 0.058 0.000 1.156 33 D CA 0.050 54.072 54.000 0.037 0.000 0.896 33 D CB 0.882 41.703 40.800 0.035 0.000 1.028 33 D HN 0.551 nan 8.370 nan 0.000 0.509 34 V N 1.837 121.783 119.914 0.054 0.000 3.630 34 V HA 0.031 4.151 4.120 -0.000 0.000 0.273 34 V C 1.551 177.683 176.094 0.063 0.000 1.248 34 V CA 0.886 63.219 62.300 0.055 0.000 1.170 34 V CB -0.660 31.186 31.823 0.038 0.000 0.899 34 V HN 0.454 nan 8.190 nan 0.000 0.457 35 S N -1.135 114.611 115.700 0.077 0.000 2.528 35 S HA 0.013 4.483 4.470 -0.000 0.000 0.219 35 S C 0.971 175.622 174.600 0.086 0.000 0.985 35 S CA -0.029 58.211 58.200 0.067 0.000 0.914 35 S CB -0.590 62.647 63.200 0.061 0.000 0.776 35 S HN 0.781 nan 8.310 nan 0.000 0.526 36 H N 2.847 121.924 119.070 0.011 0.000 2.487 36 H HA 0.318 4.873 4.556 -0.000 0.000 0.333 36 H C -1.850 173.479 175.328 0.003 0.000 1.114 36 H CA -1.662 54.391 56.048 0.009 0.000 1.310 36 H CB 1.926 31.695 29.762 0.011 0.000 1.462 36 H HN 0.018 nan 8.280 nan 0.000 0.516 37 P HA -0.134 nan 4.420 nan 0.000 0.218 37 P C 0.274 177.629 177.300 0.092 0.000 1.146 37 P CA 1.129 64.209 63.100 -0.033 0.000 0.813 37 P CB 0.506 32.134 31.700 -0.121 0.000 0.778 38 D N -0.649 119.921 120.400 0.284 0.000 2.350 38 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 38 D C 0.287 176.646 176.300 0.098 0.000 1.031 38 D CA 0.121 54.225 54.000 0.174 0.000 0.861 38 D CB -0.404 40.501 40.800 0.174 0.000 0.926 38 D HN 0.124 nan 8.370 nan 0.000 0.520 39 K N 0.690 121.166 120.400 0.127 0.000 3.689 39 K HA -0.141 4.179 4.320 -0.000 0.000 0.276 39 K C -2.543 174.045 176.600 -0.020 0.000 0.932 39 K CA 0.077 56.393 56.287 0.048 0.000 0.758 39 K CB -1.132 31.387 32.500 0.031 0.000 1.500 39 K HN 0.276 nan 8.250 nan 0.000 0.448 40 P HA 0.185 nan 4.420 nan 0.000 0.271 40 P C -0.732 176.513 177.300 -0.091 0.000 1.216 40 P CA -0.033 62.982 63.100 -0.140 0.000 0.776 40 P CB 1.498 33.039 31.700 -0.264 0.000 0.881 41 A N 2.811 125.579 122.820 -0.087 0.000 2.527 41 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 41 A C -1.013 176.542 177.584 -0.048 0.000 1.117 41 A CA -0.622 51.382 52.037 -0.054 0.000 0.723 41 A CB 1.132 20.104 19.000 -0.048 0.000 1.313 41 A HN 0.509 nan 8.150 nan 0.000 0.411 42 L N -1.448 119.760 121.223 -0.025 0.000 2.376 42 L HA 0.906 5.246 4.340 -0.000 0.000 0.258 42 L C -1.168 175.674 176.870 -0.047 0.000 1.013 42 L CA -0.628 54.207 54.840 -0.008 0.000 0.822 42 L CB 1.327 43.410 42.059 0.041 0.000 1.388 42 L HN 0.537 nan 8.230 nan 0.000 0.413 43 L N 2.030 123.228 121.223 -0.041 0.000 2.334 43 L HA 0.630 4.969 4.340 -0.000 0.000 0.276 43 L C -0.761 176.073 176.870 -0.060 0.000 1.014 43 L CA -0.490 54.318 54.840 -0.053 0.000 0.815 43 L CB 2.020 44.057 42.059 -0.037 0.000 1.268 43 L HN 0.566 nan 8.230 nan 0.000 0.428 44 I N 2.634 123.176 120.570 -0.046 0.000 2.378 44 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 44 I C -0.676 175.520 176.117 0.131 0.000 0.992 44 I CA -0.448 60.867 61.300 0.027 0.000 1.154 44 I CB 1.464 39.456 38.000 -0.014 0.000 1.315 44 I HN 0.629 nan 8.210 nan 0.000 0.448 45 D N 4.428 124.936 120.400 0.181 0.000 2.718 45 D HA -0.106 4.533 4.640 -0.000 0.000 0.242 45 D C -2.317 173.974 176.300 -0.014 0.000 1.123 45 D CA 0.287 54.385 54.000 0.164 0.000 0.690 45 D CB -0.911 40.015 40.800 0.209 0.000 1.059 45 D HN 0.277 nan 8.370 nan 0.000 0.429 46 P HA 0.189 nan 4.420 nan 0.000 0.275 46 P C 0.048 177.302 177.300 -0.078 0.000 1.228 46 P CA -0.370 62.692 63.100 -0.063 0.000 0.786 46 P CB 1.224 32.909 31.700 -0.025 0.000 0.927 47 V N 3.176 122.996 119.914 -0.156 0.000 2.581 47 V HA 0.101 4.221 4.120 -0.000 0.000 0.303 47 V C 1.661 177.716 176.094 -0.065 0.000 1.041 47 V CA -0.328 61.880 62.300 -0.154 0.000 0.907 47 V CB 1.372 32.985 31.823 -0.351 0.000 0.994 47 V HN 0.635 nan 8.190 nan 0.000 0.442 48 D N 3.408 123.806 120.400 -0.004 0.000 2.116 48 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 48 D C 1.481 177.763 176.300 -0.031 0.000 0.998 48 D CA 1.695 55.691 54.000 -0.006 0.000 0.836 48 D CB -0.012 40.798 40.800 0.016 0.000 0.951 48 D HN 0.607 nan 8.370 nan 0.000 0.449 49 K N -0.461 119.911 120.400 -0.046 0.000 2.211 49 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 49 K C 1.610 178.171 176.600 -0.066 0.000 1.047 49 K CA 1.677 57.931 56.287 -0.056 0.000 0.935 49 K CB -0.139 32.318 32.500 -0.071 0.000 0.728 49 K HN 0.455 nan 8.250 nan 0.000 0.452 50 T N -2.420 112.084 114.554 -0.084 0.000 3.129 50 T HA 0.158 4.508 4.350 -0.000 0.000 0.267 50 T C 1.538 176.197 174.700 -0.067 0.000 1.018 50 T CA -0.357 61.693 62.100 -0.084 0.000 0.903 50 T CB 0.278 69.078 68.868 -0.115 0.000 1.067 50 T HN -0.186 nan 8.240 nan 0.000 0.549 51 V N 2.414 122.296 119.914 -0.053 0.000 2.282 51 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 51 V C 2.482 178.553 176.094 -0.038 0.000 1.057 51 V CA 2.184 64.459 62.300 -0.042 0.000 1.032 51 V CB -0.484 31.322 31.823 -0.029 0.000 0.645 51 V HN 0.475 nan 8.190 nan 0.000 0.447 52 D N -0.641 119.738 120.400 -0.035 0.000 2.117 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 52 D C 2.278 178.558 176.300 -0.033 0.000 0.987 52 D CA 1.255 55.237 54.000 -0.030 0.000 0.829 52 D CB -0.322 40.462 40.800 -0.026 0.000 0.961 52 D HN 0.359 nan 8.370 nan 0.000 0.460 53 R N 0.767 121.244 120.500 -0.039 0.000 2.083 53 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 53 R C 1.334 177.607 176.300 -0.044 0.000 1.137 53 R CA 1.726 57.801 56.100 -0.040 0.000 0.951 53 R CB -0.017 30.256 30.300 -0.046 0.000 0.851 53 R HN 0.019 nan 8.270 nan 0.000 0.434 54 D N 0.592 120.961 120.400 -0.052 0.000 2.097 54 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 54 D C 2.035 178.307 176.300 -0.046 0.000 0.989 54 D CA 1.125 55.091 54.000 -0.056 0.000 0.827 54 D CB -0.226 40.536 40.800 -0.063 0.000 0.966 54 D HN 0.273 nan 8.370 nan 0.000 0.456 55 L N 0.454 121.653 121.223 -0.040 0.000 2.083 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 55 L C 2.428 179.279 176.870 -0.031 0.000 1.083 55 L CA 1.028 55.848 54.840 -0.034 0.000 0.752 55 L CB -0.306 41.735 42.059 -0.030 0.000 0.899 55 L HN 0.012 nan 8.230 nan 0.000 0.433 56 K N 0.416 120.798 120.400 -0.030 0.000 2.057 56 K HA -0.226 4.093 4.320 -0.000 0.000 0.207 56 K C 2.176 178.759 176.600 -0.028 0.000 1.049 56 K CA 1.277 57.548 56.287 -0.026 0.000 0.931 56 K CB -0.056 32.430 32.500 -0.024 0.000 0.714 56 K HN 0.078 nan 8.250 nan 0.000 0.440 57 L N 1.526 122.729 121.223 -0.033 0.000 2.027 57 L HA -0.090 4.249 4.340 -0.000 0.000 0.206 57 L C 1.978 178.827 176.870 -0.034 0.000 1.074 57 L CA 1.483 56.301 54.840 -0.036 0.000 0.745 57 L CB -0.283 41.749 42.059 -0.046 0.000 0.898 57 L HN 0.229 nan 8.230 nan 0.000 0.433 58 I N -0.244 120.304 120.570 -0.037 0.000 2.208 58 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 58 I C 2.168 178.269 176.117 -0.028 0.000 1.097 58 I CA 1.878 63.157 61.300 -0.035 0.000 1.363 58 I CB -0.341 37.636 38.000 -0.039 0.000 1.051 58 I HN 0.429 nan 8.210 nan 0.000 0.413 59 D N 0.575 120.959 120.400 -0.026 0.000 2.117 59 D HA -0.198 4.441 4.640 -0.000 0.000 0.198 59 D C 2.072 178.361 176.300 -0.018 0.000 0.982 59 D CA 1.240 55.227 54.000 -0.021 0.000 0.828 59 D CB 0.073 40.861 40.800 -0.020 0.000 0.967 59 D HN 0.288 nan 8.370 nan 0.000 0.464 60 E N -0.343 119.846 120.200 -0.018 0.000 2.110 60 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 60 E C 1.905 178.497 176.600 -0.013 0.000 0.988 60 E CA 0.649 57.040 56.400 -0.015 0.000 0.804 60 E CB 0.003 29.694 29.700 -0.016 0.000 0.745 60 E HN 0.441 nan 8.360 nan 0.000 0.458 61 L N -0.492 120.721 121.223 -0.016 0.000 2.591 61 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 61 L C 1.188 178.052 176.870 -0.009 0.000 1.133 61 L CA 0.231 55.063 54.840 -0.012 0.000 0.880 61 L CB -0.013 42.036 42.059 -0.016 0.000 1.033 61 L HN 0.225 nan 8.230 nan 0.000 0.450 62 G N 1.291 110.085 108.800 -0.011 0.000 2.221 62 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 62 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 62 G C 0.089 174.984 174.900 -0.008 0.000 1.041 62 G CA -0.023 45.072 45.100 -0.008 0.000 0.807 62 G HN 0.253 nan 8.290 nan 0.000 0.502 63 L N -0.877 120.336 121.223 -0.016 0.000 2.399 63 L HA 0.524 4.863 4.340 -0.000 0.000 0.266 63 L C 0.890 177.742 176.870 -0.029 0.000 1.114 63 L CA -0.700 54.128 54.840 -0.020 0.000 0.804 63 L CB 1.202 43.245 42.059 -0.027 0.000 1.146 63 L HN 0.120 nan 8.230 nan 0.000 0.451 64 K N 2.596 122.973 120.400 -0.038 0.000 2.347 64 K HA 0.308 4.628 4.320 -0.000 0.000 0.262 64 K C -0.998 175.550 176.600 -0.086 0.000 1.052 64 K CA -0.790 55.464 56.287 -0.056 0.000 0.946 64 K CB 0.903 33.371 32.500 -0.053 0.000 1.220 64 K HN 0.357 nan 8.250 nan 0.000 0.450 65 L N 6.764 127.937 121.223 -0.083 0.000 2.433 65 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 65 L C 0.672 177.450 176.870 -0.155 0.000 1.128 65 L CA 0.201 54.982 54.840 -0.098 0.000 0.875 65 L CB 0.453 42.470 42.059 -0.070 0.000 1.171 65 L HN 0.719 nan 8.230 nan 0.000 0.463 66 I N 4.757 125.184 120.570 -0.239 0.000 2.556 66 I HA 0.066 4.235 4.170 -0.000 0.000 0.251 66 I C -0.075 175.703 176.117 -0.565 0.000 1.105 66 I CA 0.596 61.605 61.300 -0.485 0.000 1.436 66 I CB -0.796 36.779 38.000 -0.709 0.000 1.139 66 I HN 0.394 nan 8.210 nan 0.000 0.438 67 Y N 0.322 120.584 120.300 -0.063 0.000 2.512 67 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 67 Y C -0.041 175.819 175.900 -0.068 0.000 0.990 67 Y CA -1.668 56.392 58.100 -0.066 0.000 1.033 67 Y CB 1.627 40.038 38.460 -0.081 0.000 1.259 67 Y HN -0.021 nan 8.280 nan 0.000 0.461 68 A N 4.606 127.501 122.820 0.125 0.000 2.310 68 A HA 0.830 5.150 4.320 -0.000 0.000 0.304 68 A C -0.897 176.722 177.584 0.059 0.000 1.231 68 A CA -0.660 51.411 52.037 0.057 0.000 0.799 68 A CB 0.290 19.312 19.000 0.037 0.000 1.162 68 A HN 0.738 nan 8.150 nan 0.000 0.486 69 M N 1.707 121.324 119.600 0.029 0.000 2.598 69 M HA 0.416 4.896 4.480 -0.000 0.000 0.317 69 M C -0.728 175.659 176.300 0.145 0.000 1.179 69 M CA -0.481 54.841 55.300 0.036 0.000 0.936 69 M CB 2.242 34.745 32.600 -0.161 0.000 1.713 69 M HN 0.738 nan 8.290 nan 0.000 0.460 70 N N -0.386 118.457 118.700 0.238 0.000 2.314 70 N HA 0.330 5.070 4.740 -0.000 0.000 0.304 70 N C 0.676 176.434 175.510 0.413 0.000 1.073 70 N CA -0.342 52.900 53.050 0.320 0.000 0.822 70 N CB 2.098 40.718 38.487 0.221 0.000 1.280 70 N HN 0.715 nan 8.380 nan 0.000 0.489 71 T N -2.080 112.752 114.554 0.462 0.000 2.915 71 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 71 T C 0.501 175.376 174.700 0.292 0.000 1.071 71 T CA 1.138 63.462 62.100 0.372 0.000 1.132 71 T CB -0.434 68.718 68.868 0.474 0.000 0.878 71 T HN 0.736 nan 8.240 nan 0.000 0.479 72 H N -2.028 117.017 119.070 -0.041 0.000 2.887 72 H HA 0.418 4.974 4.556 -0.000 0.000 0.290 72 H C -1.671 173.473 175.328 -0.308 0.000 1.429 72 H CA -1.149 54.824 56.048 -0.126 0.000 1.137 72 H CB 0.936 30.673 29.762 -0.042 0.000 1.824 72 H HN -0.040 nan 8.280 nan 0.000 0.520 73 V N 3.409 123.207 119.914 -0.194 0.000 2.446 73 V HA 0.070 4.190 4.120 -0.000 0.000 0.276 73 V C 0.543 176.379 176.094 -0.431 0.000 1.030 73 V CA 0.035 62.179 62.300 -0.259 0.000 1.033 73 V CB -0.598 31.184 31.823 -0.069 0.000 0.993 73 V HN 0.552 nan 8.190 nan 0.000 0.477 74 H N 3.951 122.829 119.070 -0.319 0.000 2.582 74 H HA 0.334 4.890 4.556 -0.000 0.000 0.345 74 H C 0.770 175.975 175.328 -0.205 0.000 1.104 74 H CA 0.184 56.018 56.048 -0.356 0.000 1.390 74 H CB 1.648 31.008 29.762 -0.669 0.000 1.461 74 H HN 0.670 nan 8.280 nan 0.000 0.551 75 A N 2.021 124.863 122.820 0.037 0.000 2.303 75 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 75 A C 1.292 178.851 177.584 -0.043 0.000 1.205 75 A CA 0.480 52.499 52.037 -0.028 0.000 0.875 75 A CB 0.218 19.190 19.000 -0.047 0.000 0.910 75 A HN 0.783 nan 8.150 nan 0.000 0.501 76 D N -1.248 119.150 120.400 -0.003 0.000 2.479 76 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 76 D C 0.261 176.621 176.300 0.101 0.000 1.110 76 D CA 0.577 54.603 54.000 0.044 0.000 0.841 76 D CB -0.153 40.710 40.800 0.105 0.000 1.040 76 D HN 0.659 nan 8.370 nan 0.000 0.505 77 H N -2.133 116.960 119.070 0.039 0.000 2.990 77 H HA 0.601 5.157 4.556 -0.000 0.000 0.336 77 H C -1.566 173.766 175.328 0.008 0.000 1.306 77 H CA -1.098 54.946 56.048 -0.007 0.000 1.118 77 H CB 1.295 31.021 29.762 -0.061 0.000 1.856 77 H HN -0.223 nan 8.280 nan 0.000 0.538 78 V N 1.681 121.660 119.914 0.109 0.000 2.407 78 V HA 0.234 4.354 4.120 -0.000 0.000 0.278 78 V C 0.809 177.007 176.094 0.173 0.000 1.037 78 V CA -0.308 62.033 62.300 0.069 0.000 0.900 78 V CB 1.174 33.027 31.823 0.050 0.000 0.983 78 V HN 0.966 nan 8.190 nan 0.000 0.459 79 T N 3.929 118.557 114.554 0.124 0.000 2.946 79 T HA 0.102 4.452 4.350 -0.000 0.000 0.312 79 T C 1.296 176.054 174.700 0.097 0.000 1.066 79 T CA 0.643 62.838 62.100 0.158 0.000 1.138 79 T CB 0.741 69.691 68.868 0.138 0.000 1.014 79 T HN 0.979 nan 8.240 nan 0.000 0.544 80 G N 2.259 111.102 108.800 0.072 0.000 2.985 80 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.209 80 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.209 80 G C 1.560 176.477 174.900 0.029 0.000 1.165 80 G CA 0.647 45.764 45.100 0.029 0.000 0.776 80 G HN 0.889 nan 8.290 nan 0.000 0.541 81 T N -1.149 113.434 114.554 0.048 0.000 2.720 81 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 81 T C 2.449 177.166 174.700 0.027 0.000 1.037 81 T CA 1.633 63.758 62.100 0.041 0.000 1.144 81 T CB -0.597 68.306 68.868 0.058 0.000 0.864 81 T HN 0.148 nan 8.240 nan 0.000 0.444 82 G N 1.494 110.312 108.800 0.029 0.000 2.421 82 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 82 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 82 G C 1.568 176.475 174.900 0.011 0.000 1.171 82 G CA 0.698 45.809 45.100 0.019 0.000 0.775 82 G HN 0.501 nan 8.290 nan 0.000 0.543 83 L N -0.066 121.163 121.223 0.010 0.000 2.046 83 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 83 L C 2.939 179.807 176.870 -0.003 0.000 1.077 83 L CA 0.567 55.408 54.840 0.002 0.000 0.747 83 L CB -0.330 41.729 42.059 -0.000 0.000 0.896 83 L HN 0.199 nan 8.230 nan 0.000 0.432 84 L N -0.445 120.777 121.223 -0.003 0.000 2.079 84 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 84 L C 2.570 179.433 176.870 -0.010 0.000 1.081 84 L CA 1.484 56.318 54.840 -0.009 0.000 0.752 84 L CB -0.421 41.633 42.059 -0.008 0.000 0.896 84 L HN 0.224 nan 8.230 nan 0.000 0.433 85 K N -0.792 119.605 120.400 -0.005 0.000 2.057 85 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 85 K C 1.986 178.581 176.600 -0.009 0.000 1.050 85 K CA 1.629 57.912 56.287 -0.007 0.000 0.935 85 K CB -0.236 32.262 32.500 -0.003 0.000 0.715 85 K HN 0.194 nan 8.250 nan 0.000 0.439 86 T N 1.032 115.583 114.554 -0.006 0.000 2.977 86 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 86 T C 1.407 176.101 174.700 -0.009 0.000 1.105 86 T CA 1.323 63.420 62.100 -0.006 0.000 1.116 86 T CB 0.001 68.867 68.868 -0.003 0.000 0.878 86 T HN 0.214 nan 8.240 nan 0.000 0.509 87 K N -0.433 119.960 120.400 -0.012 0.000 2.387 87 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 87 K C 0.148 176.736 176.600 -0.019 0.000 1.127 87 K CA 0.206 56.484 56.287 -0.015 0.000 0.950 87 K CB 0.735 33.225 32.500 -0.016 0.000 1.017 87 K HN 0.173 nan 8.250 nan 0.000 0.519 88 L N 3.148 124.358 121.223 -0.022 0.000 2.408 88 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 88 L C -2.606 174.247 176.870 -0.029 0.000 1.053 88 L CA -2.140 52.683 54.840 -0.028 0.000 0.922 88 L CB 1.106 43.144 42.059 -0.035 0.000 1.261 88 L HN -0.217 nan 8.230 nan 0.000 0.458 89 P HA 0.071 nan 4.420 nan 0.000 0.262 89 P C 0.944 178.224 177.300 -0.034 0.000 1.182 89 P CA 0.836 63.921 63.100 -0.025 0.000 0.761 89 P CB 0.946 32.634 31.700 -0.020 0.000 0.795 90 G N 1.217 109.995 108.800 -0.037 0.000 2.339 90 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.209 90 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.209 90 G C 0.083 174.939 174.900 -0.073 0.000 1.015 90 G CA -0.215 44.854 45.100 -0.052 0.000 0.635 90 G HN 0.534 nan 8.290 nan 0.000 0.499 91 V N 2.064 121.938 119.914 -0.068 0.000 2.673 91 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 91 V C 0.652 176.726 176.094 -0.033 0.000 1.046 91 V CA 0.598 62.854 62.300 -0.073 0.000 1.126 91 V CB 1.284 33.077 31.823 -0.050 0.000 0.934 91 V HN 0.388 nan 8.190 nan 0.000 0.487 92 K N 2.768 123.168 120.400 -0.000 0.000 2.221 92 K HA 0.497 4.817 4.320 -0.000 0.000 0.258 92 K C -0.069 176.592 176.600 0.102 0.000 0.944 92 K CA -0.363 55.964 56.287 0.066 0.000 0.823 92 K CB 1.725 34.308 32.500 0.137 0.000 1.113 92 K HN 0.826 nan 8.250 nan 0.000 0.431 93 S N 0.598 116.323 115.700 0.041 0.000 2.584 93 S HA 0.484 4.954 4.470 -0.000 0.000 0.273 93 S C -0.048 174.557 174.600 0.009 0.000 1.311 93 S CA -0.769 57.452 58.200 0.035 0.000 1.034 93 S CB 0.965 64.176 63.200 0.017 0.000 0.939 93 S HN 0.244 nan 8.310 nan 0.000 0.513 94 V N 3.294 123.224 119.914 0.027 0.000 2.760 94 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 94 V C -0.379 175.777 176.094 0.103 0.000 1.077 94 V CA -0.643 61.663 62.300 0.011 0.000 0.910 94 V CB 1.449 33.240 31.823 -0.053 0.000 1.008 94 V HN 1.042 nan 8.190 nan 0.000 0.424 95 I N 2.109 122.774 120.570 0.159 0.000 3.149 95 I HA 0.517 4.687 4.170 -0.000 0.000 0.310 95 I C 0.098 176.384 176.117 0.282 0.000 1.343 95 I CA -0.363 61.075 61.300 0.231 0.000 0.955 95 I CB 2.745 40.875 38.000 0.217 0.000 1.309 95 I HN 0.813 nan 8.210 nan 0.000 0.478 96 S N 3.020 118.841 115.700 0.202 0.000 2.572 96 S HA 0.124 4.594 4.470 -0.000 0.000 0.279 96 S C 0.795 175.463 174.600 0.113 0.000 1.341 96 S CA -0.236 58.050 58.200 0.145 0.000 1.043 96 S CB 1.511 64.749 63.200 0.063 0.000 0.887 96 S HN 0.706 nan 8.310 nan 0.000 0.516 97 K N 2.531 122.954 120.400 0.039 0.000 2.103 97 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 97 K C 2.057 178.541 176.600 -0.193 0.000 1.048 97 K CA 1.721 57.876 56.287 -0.220 0.000 0.930 97 K CB -1.048 31.370 32.500 -0.136 0.000 0.716 97 K HN 0.825 nan 8.250 nan 0.000 0.444 98 A N 0.107 122.879 122.820 -0.080 0.000 2.067 98 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 98 A C 2.040 179.593 177.584 -0.052 0.000 1.158 98 A CA 1.714 53.714 52.037 -0.062 0.000 0.661 98 A CB -0.829 18.153 19.000 -0.031 0.000 0.801 98 A HN 0.529 nan 8.150 nan 0.000 0.452 99 S N -1.435 114.245 115.700 -0.033 0.000 2.447 99 S HA 0.219 4.689 4.470 -0.000 0.000 0.233 99 S C 1.704 176.285 174.600 -0.032 0.000 1.006 99 S CA 1.315 59.510 58.200 -0.010 0.000 0.957 99 S CB -0.724 62.496 63.200 0.033 0.000 0.773 99 S HN 1.900 nan 8.310 nan 0.000 0.507 100 G N 1.087 109.834 108.800 -0.088 0.000 2.184 100 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 100 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 100 G C 0.235 175.111 174.900 -0.040 0.000 0.975 100 G CA 0.530 45.574 45.100 -0.093 0.000 0.642 100 G HN 1.397 nan 8.290 nan 0.000 0.536 101 S N -0.743 114.969 115.700 0.020 0.000 2.672 101 S HA 0.712 5.182 4.470 -0.000 0.000 0.276 101 S C 0.142 174.884 174.600 0.237 0.000 1.207 101 S CA -0.588 57.671 58.200 0.099 0.000 1.002 101 S CB 1.790 65.050 63.200 0.100 0.000 0.998 101 S HN 0.407 nan 8.310 nan 0.000 0.542 102 K N 0.692 121.223 120.400 0.218 0.000 2.218 102 K HA 0.679 4.999 4.320 -0.000 0.000 0.276 102 K C -0.236 176.479 176.600 0.192 0.000 1.022 102 K CA -0.216 56.232 56.287 0.268 0.000 0.946 102 K CB 1.218 33.805 32.500 0.144 0.000 1.000 102 K HN 0.820 nan 8.250 nan 0.000 0.468 103 A N 1.683 124.519 122.820 0.027 0.000 2.586 103 A HA 0.213 4.533 4.320 -0.000 0.000 0.290 103 A C -0.473 176.889 177.584 -0.371 0.000 1.086 103 A CA -0.759 51.187 52.037 -0.152 0.000 0.665 103 A CB 0.868 19.802 19.000 -0.111 0.000 1.279 103 A HN 0.678 nan 8.150 nan 0.000 0.423 104 D N -0.261 119.997 120.400 -0.237 0.000 2.178 104 D HA 0.057 4.697 4.640 -0.000 0.000 0.202 104 D C 0.178 176.280 176.300 -0.330 0.000 0.974 104 D CA 1.665 55.532 54.000 -0.221 0.000 0.841 104 D CB 0.031 40.778 40.800 -0.088 0.000 0.953 104 D HN 0.390 nan 8.370 nan 0.000 0.478 105 L N 0.145 121.144 121.223 -0.374 0.000 2.436 105 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 105 L C -1.043 175.625 176.870 -0.338 0.000 0.974 105 L CA -0.823 53.836 54.840 -0.301 0.000 0.826 105 L CB 2.043 44.031 42.059 -0.118 0.000 1.291 105 L HN -0.297 nan 8.230 nan 0.000 0.406 106 F N 2.894 122.858 119.950 0.022 0.000 2.450 106 F HA 0.625 5.152 4.527 -0.000 0.000 0.332 106 F C 0.006 175.819 175.800 0.021 0.000 1.093 106 F CA -0.724 57.291 58.000 0.025 0.000 1.003 106 F CB 1.575 40.589 39.000 0.023 0.000 1.151 106 F HN 0.139 nan 8.300 nan 0.000 0.474 107 L N 2.828 124.202 121.223 0.252 0.000 2.334 107 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 107 L C -0.218 176.717 176.870 0.108 0.000 1.014 107 L CA -0.818 54.110 54.840 0.147 0.000 0.815 107 L CB 1.597 43.743 42.059 0.145 0.000 1.268 107 L HN 0.478 nan 8.230 nan 0.000 0.428 108 E N 2.524 122.769 120.200 0.076 0.000 2.235 108 E HA 0.431 4.781 4.350 -0.000 0.000 0.265 108 E C -2.457 174.164 176.600 0.036 0.000 0.940 108 E CA -2.029 54.398 56.400 0.046 0.000 0.819 108 E CB 1.526 31.249 29.700 0.038 0.000 1.206 108 E HN 0.235 nan 8.360 nan 0.000 0.409 109 P HA 0.014 nan 4.420 nan 0.000 0.265 109 P C 0.739 178.053 177.300 0.024 0.000 1.193 109 P CA 0.780 63.889 63.100 0.015 0.000 0.765 109 P CB 0.389 32.091 31.700 0.004 0.000 0.823 110 G N 1.730 110.549 108.800 0.032 0.000 2.225 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 110 G C 0.044 174.972 174.900 0.047 0.000 0.988 110 G CA -0.105 45.017 45.100 0.038 0.000 0.625 110 G HN 0.514 nan 8.290 nan 0.000 0.527 111 D N 1.036 121.468 120.400 0.052 0.000 2.378 111 D HA 0.500 5.140 4.640 -0.000 0.000 0.238 111 D C 0.737 177.084 176.300 0.079 0.000 1.180 111 D CA 0.546 54.578 54.000 0.055 0.000 0.895 111 D CB 0.560 41.393 40.800 0.056 0.000 1.192 111 D HN 0.430 nan 8.370 nan 0.000 0.438 112 K N 0.098 120.536 120.400 0.063 0.000 2.316 112 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 112 K C -1.155 175.479 176.600 0.057 0.000 0.934 112 K CA -0.923 55.425 56.287 0.101 0.000 0.802 112 K CB 2.410 34.950 32.500 0.067 0.000 1.171 112 K HN 0.057 nan 8.250 nan 0.000 0.426 113 V N 1.786 121.744 119.914 0.073 0.000 2.448 113 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 113 V C -0.555 175.592 176.094 0.090 0.000 1.025 113 V CA -0.669 61.609 62.300 -0.036 0.000 0.859 113 V CB 1.762 33.473 31.823 -0.186 0.000 0.988 113 V HN 0.732 nan 8.190 nan 0.000 0.431 114 S N 5.262 121.045 115.700 0.138 0.000 2.472 114 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 114 S C -0.409 174.305 174.600 0.191 0.000 1.099 114 S CA -0.462 57.845 58.200 0.178 0.000 1.077 114 S CB 1.220 64.498 63.200 0.130 0.000 1.031 114 S HN 0.666 nan 8.310 nan 0.000 0.487 115 I N 0.360 120.996 120.570 0.110 0.000 2.493 115 I HA 0.757 4.927 4.170 -0.000 0.000 0.279 115 I C 0.701 176.791 176.117 -0.045 0.000 1.045 115 I CA -0.703 60.606 61.300 0.015 0.000 1.106 115 I CB 0.668 38.676 38.000 0.015 0.000 1.216 115 I HN 0.787 nan 8.210 nan 0.000 0.459 116 G N 5.261 113.960 108.800 -0.169 0.000 2.651 116 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.315 116 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.315 116 G C 0.442 175.373 174.900 0.052 0.000 1.258 116 G CA 0.962 45.960 45.100 -0.170 0.000 1.002 116 G HN 0.681 nan 8.290 nan 0.000 0.551 117 D N 0.919 121.384 120.400 0.109 0.000 2.349 117 D HA 0.182 4.822 4.640 -0.000 0.000 0.215 117 D C 1.292 177.686 176.300 0.157 0.000 1.016 117 D CA 0.369 54.450 54.000 0.135 0.000 0.870 117 D CB 0.124 40.998 40.800 0.124 0.000 0.917 117 D HN 0.447 nan 8.370 nan 0.000 0.524 118 I N 1.172 121.812 120.570 0.116 0.000 2.396 118 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 118 I C -0.295 175.923 176.117 0.167 0.000 0.999 118 I CA -0.922 60.431 61.300 0.088 0.000 1.310 118 I CB 0.765 38.782 38.000 0.028 0.000 1.404 118 I HN -0.105 nan 8.210 nan 0.000 0.496 119 Y N 4.393 124.714 120.300 0.034 0.000 2.576 119 Y HA 0.828 5.378 4.550 -0.000 0.000 0.346 119 Y C -1.617 174.311 175.900 0.047 0.000 1.018 119 Y CA -1.408 56.714 58.100 0.036 0.000 1.050 119 Y CB 1.175 39.655 38.460 0.034 0.000 1.280 119 Y HN 0.272 nan 8.280 nan 0.000 0.474 120 L N 2.744 124.059 121.223 0.154 0.000 2.341 120 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 120 L C -0.680 176.334 176.870 0.239 0.000 1.005 120 L CA -0.829 54.087 54.840 0.126 0.000 0.818 120 L CB 2.104 44.228 42.059 0.108 0.000 1.259 120 L HN 0.724 nan 8.230 nan 0.000 0.418 121 E N 2.010 122.339 120.200 0.215 0.000 2.301 121 E HA 0.376 4.725 4.350 -0.000 0.000 0.275 121 E C -1.065 175.648 176.600 0.189 0.000 1.030 121 E CA -0.678 55.844 56.400 0.204 0.000 0.852 121 E CB 2.318 32.116 29.700 0.162 0.000 1.060 121 E HN 0.194 nan 8.360 nan 0.000 0.401 122 V N 3.918 123.920 119.914 0.146 0.000 2.350 122 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 122 V C 0.010 176.115 176.094 0.018 0.000 1.028 122 V CA -0.552 61.797 62.300 0.083 0.000 0.860 122 V CB 0.774 32.656 31.823 0.098 0.000 0.990 122 V HN 0.552 nan 8.190 nan 0.000 0.453 123 R N 3.229 123.710 120.500 -0.031 0.000 2.393 123 R HA 0.726 5.066 4.340 -0.000 0.000 0.310 123 R C -0.104 176.156 176.300 -0.067 0.000 0.968 123 R CA -0.549 55.529 56.100 -0.037 0.000 0.867 123 R CB 1.984 32.264 30.300 -0.035 0.000 1.124 123 R HN 0.772 nan 8.270 nan 0.000 0.450 124 A N 1.741 124.533 122.820 -0.045 0.000 2.404 124 A HA 0.226 4.546 4.320 -0.000 0.000 0.273 124 A C 0.444 177.997 177.584 -0.052 0.000 1.144 124 A CA -0.192 51.817 52.037 -0.047 0.000 0.806 124 A CB 0.057 19.041 19.000 -0.026 0.000 1.080 124 A HN 0.784 nan 8.150 nan 0.000 0.509 125 T N 1.358 115.876 114.554 -0.059 0.000 3.630 125 T HA 0.429 4.779 4.350 -0.000 0.000 0.238 125 T C -2.537 172.141 174.700 -0.037 0.000 1.195 125 T CA -1.333 60.730 62.100 -0.061 0.000 1.433 125 T CB 0.221 69.038 68.868 -0.085 0.000 0.940 125 T HN 0.479 nan 8.240 nan 0.000 0.641 126 P HA 0.515 nan 4.420 nan 0.000 0.272 126 P C 0.862 178.177 177.300 0.024 0.000 1.240 126 P CA 0.551 63.653 63.100 0.002 0.000 0.791 126 P CB 1.150 32.851 31.700 0.002 0.000 0.978 127 G N 0.314 109.142 108.800 0.048 0.000 4.172 127 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.204 127 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.204 127 G C 1.126 176.100 174.900 0.123 0.000 1.256 127 G CA 0.464 45.616 45.100 0.087 0.000 0.886 127 G HN 0.612 nan 8.290 nan 0.000 0.344 128 H N 1.953 121.033 119.070 0.017 0.000 2.321 128 H HA 0.203 4.759 4.556 -0.000 0.000 0.300 128 H C 1.556 176.900 175.328 0.026 0.000 1.087 128 H CA 3.147 59.204 56.048 0.016 0.000 1.319 128 H CB -0.033 29.696 29.762 -0.056 0.000 1.379 128 H HN 0.719 nan 8.280 nan 0.000 0.501 129 T N -4.356 110.153 114.554 -0.075 0.000 2.838 129 T HA 0.631 4.980 4.350 -0.000 0.000 0.292 129 T C 1.074 175.766 174.700 -0.014 0.000 1.113 129 T CA -0.440 61.612 62.100 -0.081 0.000 1.008 129 T CB 1.265 70.098 68.868 -0.058 0.000 1.259 129 T HN 0.219 nan 8.240 nan 0.000 0.520 130 A N -0.192 122.621 122.820 -0.012 0.000 2.119 130 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 130 A C 1.994 179.577 177.584 -0.002 0.000 1.153 130 A CA 1.129 53.162 52.037 -0.006 0.000 0.692 130 A CB -1.053 17.940 19.000 -0.011 0.000 0.799 130 A HN 1.175 nan 8.150 nan 0.000 0.458 131 G N -1.567 107.239 108.800 0.011 0.000 3.126 131 G HA2 0.249 4.209 3.960 -0.000 0.000 0.224 131 G HA3 0.249 4.209 3.960 -0.000 0.000 0.224 131 G C 0.315 175.238 174.900 0.039 0.000 1.142 131 G CA 0.054 45.168 45.100 0.023 0.000 0.759 131 G HN 0.393 nan 8.290 nan 0.000 0.550 132 C N 1.347 120.665 119.300 0.030 0.000 2.653 132 C HA 0.487 4.947 4.460 -0.000 0.000 0.421 132 C C 0.853 175.823 174.990 -0.035 0.000 1.334 132 C CA -0.850 58.177 59.018 0.014 0.000 1.885 132 C CB -0.303 27.418 27.740 -0.031 0.000 2.645 132 C HN 0.375 nan 8.230 nan 0.000 0.601 133 V N 1.567 121.431 119.914 -0.083 0.000 3.074 133 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 133 V C -0.294 175.643 176.094 -0.261 0.000 1.117 133 V CA -0.313 61.870 62.300 -0.195 0.000 1.014 133 V CB 1.915 33.558 31.823 -0.300 0.000 1.057 133 V HN 0.748 nan 8.190 nan 0.000 0.438 134 T N 2.231 116.636 114.554 -0.247 0.000 2.792 134 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 134 T C -1.271 173.321 174.700 -0.180 0.000 0.990 134 T CA 0.058 62.060 62.100 -0.163 0.000 0.960 134 T CB 0.757 69.582 68.868 -0.072 0.000 0.939 134 T HN 0.591 nan 8.240 nan 0.000 0.439 135 Y N 1.910 122.313 120.300 0.171 0.000 2.326 135 Y HA 0.537 5.086 4.550 -0.000 0.000 0.337 135 Y C 0.120 176.149 175.900 0.215 0.000 1.023 135 Y CA -0.952 57.261 58.100 0.188 0.000 1.143 135 Y CB 0.889 39.475 38.460 0.211 0.000 1.183 135 Y HN 0.264 nan 8.280 nan 0.000 0.485 136 V N 2.851 122.920 119.914 0.260 0.000 2.487 136 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 136 V C -0.011 176.127 176.094 0.073 0.000 1.028 136 V CA -1.310 61.061 62.300 0.119 0.000 0.860 136 V CB 1.694 33.536 31.823 0.032 0.000 0.991 136 V HN 0.877 nan 8.190 nan 0.000 0.427 137 T N 2.028 116.596 114.554 0.023 0.000 2.906 137 T HA 0.370 4.720 4.350 -0.000 0.000 0.320 137 T C 0.788 175.357 174.700 -0.218 0.000 1.088 137 T CA 0.187 62.233 62.100 -0.090 0.000 1.120 137 T CB 0.855 69.672 68.868 -0.085 0.000 1.000 137 T HN 1.079 nan 8.240 nan 0.000 0.550 138 G N 0.548 109.030 108.800 -0.530 0.000 2.636 138 G HA2 0.332 4.291 3.960 -0.000 0.000 0.246 138 G HA3 0.332 4.291 3.960 -0.000 0.000 0.246 138 G C 0.653 175.388 174.900 -0.276 0.000 1.216 138 G CA -0.340 44.328 45.100 -0.720 0.000 0.854 138 G HN 0.979 nan 8.290 nan 0.000 0.572 139 E N 0.259 120.435 120.200 -0.041 0.000 2.474 139 E HA 0.191 4.541 4.350 -0.000 0.000 0.194 139 E C 1.328 177.963 176.600 0.059 0.000 1.041 139 E CA -0.023 56.384 56.400 0.012 0.000 0.874 139 E CB 0.080 29.803 29.700 0.038 0.000 0.914 139 E HN 0.498 nan 8.360 nan 0.000 0.498 140 G N 0.971 109.864 108.800 0.155 0.000 2.720 140 G HA2 0.121 4.081 3.960 -0.000 0.000 0.237 140 G HA3 0.121 4.081 3.960 -0.000 0.000 0.237 140 G C 0.924 175.874 174.900 0.082 0.000 1.239 140 G CA 0.048 45.250 45.100 0.170 0.000 0.847 140 G HN 0.253 nan 8.290 nan 0.000 0.593 141 A N 0.443 123.307 122.820 0.072 0.000 1.972 141 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 141 A C 1.907 179.512 177.584 0.035 0.000 1.169 141 A CA 2.039 54.101 52.037 0.042 0.000 0.635 141 A CB -0.188 18.835 19.000 0.037 0.000 0.810 141 A HN 0.687 nan 8.150 nan 0.000 0.446 142 D N -0.935 119.497 120.400 0.053 0.000 2.339 142 D HA 0.020 4.659 4.640 -0.000 0.000 0.217 142 D C 0.375 176.690 176.300 0.025 0.000 1.050 142 D CA 0.011 54.037 54.000 0.043 0.000 0.856 142 D CB -0.203 40.634 40.800 0.061 0.000 0.922 142 D HN 0.285 nan 8.370 nan 0.000 0.518 143 Q N 0.848 120.648 119.800 -0.000 0.000 2.256 143 Q HA 0.374 4.714 4.340 -0.000 0.000 0.232 143 Q C -2.271 173.692 176.000 -0.061 0.000 0.965 143 Q CA -1.930 53.836 55.803 -0.062 0.000 0.908 143 Q CB 0.055 28.693 28.738 -0.166 0.000 1.209 143 Q HN 0.047 nan 8.270 nan 0.000 0.489 144 P HA -0.037 nan 4.420 nan 0.000 0.264 144 P C -0.650 176.607 177.300 -0.071 0.000 1.183 144 P CA 0.539 63.598 63.100 -0.068 0.000 0.763 144 P CB 0.497 32.145 31.700 -0.087 0.000 0.807 145 Q N 3.063 122.830 119.800 -0.056 0.000 2.337 145 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 145 Q C -1.989 173.977 176.000 -0.056 0.000 1.043 145 Q CA -1.709 54.061 55.803 -0.056 0.000 0.794 145 Q CB 1.314 30.028 28.738 -0.040 0.000 1.281 145 Q HN 0.422 nan 8.270 nan 0.000 0.446 146 P HA 0.250 nan 4.420 nan 0.000 0.272 146 P C -0.333 176.906 177.300 -0.101 0.000 1.240 146 P CA -0.384 62.667 63.100 -0.081 0.000 0.791 146 P CB 1.136 32.782 31.700 -0.090 0.000 0.978 147 R N 0.333 120.771 120.500 -0.104 0.000 2.738 147 R HA 0.380 4.719 4.340 -0.000 0.000 0.268 147 R C 0.204 176.406 176.300 -0.164 0.000 1.062 147 R CA 0.077 56.104 56.100 -0.122 0.000 1.158 147 R CB 0.077 30.315 30.300 -0.103 0.000 1.046 147 R HN 0.509 nan 8.270 nan 0.000 0.493 148 M N 1.033 120.512 119.600 -0.201 0.000 2.259 148 M HA 0.402 4.882 4.480 -0.000 0.000 0.304 148 M C -0.969 175.064 176.300 -0.446 0.000 1.019 148 M CA -0.554 54.541 55.300 -0.341 0.000 0.922 148 M CB 2.538 34.886 32.600 -0.419 0.000 1.600 148 M HN 0.611 nan 8.290 nan 0.000 0.433 149 A N 3.087 125.606 122.820 -0.503 0.000 2.304 149 A HA 0.831 5.151 4.320 -0.000 0.000 0.314 149 A C -1.351 175.912 177.584 -0.535 0.000 1.187 149 A CA -0.474 51.339 52.037 -0.373 0.000 0.810 149 A CB 0.240 19.122 19.000 -0.196 0.000 1.183 149 A HN 0.726 nan 8.150 nan 0.000 0.487 150 F N 2.367 122.338 119.950 0.035 0.000 2.335 150 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 150 F C 1.591 177.448 175.800 0.095 0.000 1.122 150 F CA -0.081 57.947 58.000 0.048 0.000 1.151 150 F CB 1.355 40.401 39.000 0.077 0.000 1.282 150 F HN 0.614 nan 8.300 nan 0.000 0.513 151 T N -0.494 114.159 114.554 0.165 0.000 3.086 151 T HA 0.432 4.781 4.350 -0.000 0.000 0.250 151 T C 1.390 176.171 174.700 0.135 0.000 1.074 151 T CA 0.137 62.292 62.100 0.091 0.000 0.988 151 T CB -0.388 68.496 68.868 0.026 0.000 0.988 151 T HN 0.840 nan 8.240 nan 0.000 0.530 152 G N 2.302 111.262 108.800 0.267 0.000 2.611 152 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.301 152 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.301 152 G C 0.108 175.134 174.900 0.209 0.000 1.233 152 G CA 0.456 45.743 45.100 0.312 0.000 0.993 152 G HN 0.449 nan 8.290 nan 0.000 0.553 153 D N 1.261 121.657 120.400 -0.007 0.000 2.368 153 D HA 0.488 5.128 4.640 -0.000 0.000 0.218 153 D C 2.088 178.270 176.300 -0.197 0.000 1.112 153 D CA 0.983 54.891 54.000 -0.154 0.000 0.834 153 D CB 0.131 40.556 40.800 -0.626 0.000 0.953 153 D HN 0.648 nan 8.370 nan 0.000 0.505 154 A N -0.154 122.610 122.820 -0.093 0.000 1.872 154 A HA 0.043 4.362 4.320 -0.000 0.000 0.214 154 A C 1.073 178.632 177.584 -0.043 0.000 1.187 154 A CA 0.783 52.785 52.037 -0.058 0.000 0.614 154 A CB 0.358 19.316 19.000 -0.069 0.000 0.826 154 A HN 0.085 nan 8.150 nan 0.000 0.442 155 V N 0.923 120.823 119.914 -0.024 0.000 2.531 155 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 155 V C -0.489 175.650 176.094 0.075 0.000 1.034 155 V CA -0.434 61.865 62.300 -0.001 0.000 0.865 155 V CB 1.435 33.232 31.823 -0.043 0.000 0.995 155 V HN 0.393 nan 8.190 nan 0.000 0.424 156 L N 4.170 125.464 121.223 0.118 0.000 2.331 156 L HA 0.619 4.958 4.340 -0.000 0.000 0.268 156 L C -0.213 176.759 176.870 0.169 0.000 1.015 156 L CA -0.966 53.977 54.840 0.172 0.000 0.807 156 L CB 1.897 44.083 42.059 0.212 0.000 1.293 156 L HN 0.437 nan 8.230 nan 0.000 0.451 157 I N 2.616 123.306 120.570 0.201 0.000 2.494 157 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 157 I C 0.164 176.422 176.117 0.235 0.000 1.106 157 I CA 0.020 61.434 61.300 0.189 0.000 1.369 157 I CB -0.040 38.096 38.000 0.226 0.000 1.410 157 I HN 0.598 nan 8.210 nan 0.000 0.523 158 R N 3.499 124.110 120.500 0.186 0.000 3.651 158 R HA -0.159 4.181 4.340 -0.000 0.000 0.292 158 R C 0.001 176.422 176.300 0.202 0.000 1.161 158 R CA 0.688 56.907 56.100 0.198 0.000 0.787 158 R CB -2.397 28.043 30.300 0.233 0.000 1.249 158 R HN 1.025 nan 8.270 nan 0.000 0.476 159 G N -1.685 107.233 108.800 0.196 0.000 2.510 159 G HA2 0.579 4.539 3.960 -0.000 0.000 0.277 159 G HA3 0.579 4.539 3.960 -0.000 0.000 0.277 159 G C -0.802 174.212 174.900 0.190 0.000 1.223 159 G CA -0.025 45.197 45.100 0.203 0.000 0.887 159 G HN 0.836 nan 8.290 nan 0.000 0.485 160 C N -1.764 117.654 119.300 0.196 0.000 3.275 160 C HA 0.875 5.335 4.460 -0.000 0.000 0.340 160 C C 0.652 175.727 174.990 0.141 0.000 1.366 160 C CA 0.006 59.123 59.018 0.165 0.000 1.227 160 C CB 1.184 29.053 27.740 0.216 0.000 1.512 160 C HN 1.959 nan 8.230 nan 0.000 0.461 161 G N 0.824 109.657 108.800 0.055 0.000 2.572 161 G HA2 0.559 4.518 3.960 -0.000 0.000 0.261 161 G HA3 0.559 4.518 3.960 -0.000 0.000 0.261 161 G C 0.050 175.060 174.900 0.184 0.000 1.197 161 G CA -0.637 44.449 45.100 -0.023 0.000 0.870 161 G HN 1.184 nan 8.290 nan 0.000 0.548 162 R N -1.282 119.374 120.500 0.259 0.000 2.679 162 R HA 0.337 4.677 4.340 -0.000 0.000 0.269 162 R C 0.263 176.737 176.300 0.291 0.000 1.076 162 R CA 0.366 56.607 56.100 0.235 0.000 1.160 162 R CB 0.326 30.741 30.300 0.192 0.000 1.054 162 R HN 0.491 nan 8.270 nan 0.000 0.507 163 T N -3.281 111.369 114.554 0.159 0.000 3.170 163 T HA 0.038 4.388 4.350 -0.000 0.000 0.288 163 T C 0.244 174.964 174.700 0.034 0.000 0.992 163 T CA -0.249 61.916 62.100 0.110 0.000 0.909 163 T CB 0.075 69.001 68.868 0.096 0.000 1.133 163 T HN 0.739 nan 8.240 nan 0.000 0.530 164 D N 0.322 120.746 120.400 0.040 0.000 2.339 164 D HA 0.176 4.816 4.640 -0.000 0.000 0.217 164 D C 0.088 176.175 176.300 -0.355 0.000 1.050 164 D CA -0.261 53.665 54.000 -0.123 0.000 0.856 164 D CB -0.160 40.563 40.800 -0.128 0.000 0.922 164 D HN 0.464 nan 8.370 nan 0.000 0.518 165 F N -0.180 119.724 119.950 -0.076 0.000 2.654 165 F HA 0.342 4.869 4.527 -0.000 0.000 0.334 165 F C 0.672 176.405 175.800 -0.111 0.000 1.078 165 F CA -1.082 56.860 58.000 -0.096 0.000 0.986 165 F CB 0.987 39.907 39.000 -0.134 0.000 1.362 165 F HN -0.305 nan 8.300 nan 0.000 0.498 166 Q N 0.133 120.000 119.800 0.112 0.000 2.481 166 Q HA -0.277 4.063 4.340 -0.000 0.000 0.272 166 Q C -0.433 175.558 176.000 -0.015 0.000 1.157 166 Q CA 0.992 56.808 55.803 0.021 0.000 0.935 166 Q CB -1.557 27.159 28.738 -0.037 0.000 1.338 166 Q HN 0.706 nan 8.270 nan 0.000 0.494 167 E N -3.360 116.830 120.200 -0.018 0.000 3.070 167 E HA -0.191 4.159 4.350 -0.000 0.000 0.285 167 E C 0.543 177.130 176.600 -0.022 0.000 0.972 167 E CA 1.042 57.428 56.400 -0.024 0.000 0.915 167 E CB -1.610 28.080 29.700 -0.017 0.000 1.466 167 E HN 0.719 nan 8.360 nan 0.000 0.432 168 G N -0.147 108.638 108.800 -0.026 0.000 2.651 168 G HA2 0.445 4.405 3.960 -0.000 0.000 0.260 168 G HA3 0.445 4.405 3.960 -0.000 0.000 0.260 168 G C -0.321 174.585 174.900 0.009 0.000 1.216 168 G CA 0.352 45.451 45.100 -0.003 0.000 0.913 168 G HN 0.403 nan 8.290 nan 0.000 0.535 169 S N -1.569 114.157 115.700 0.044 0.000 2.605 169 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 169 S C 0.869 175.536 174.600 0.112 0.000 1.166 169 S CA -0.036 58.195 58.200 0.051 0.000 0.975 169 S CB 1.242 64.468 63.200 0.043 0.000 1.111 169 S HN 0.488 nan 8.310 nan 0.000 0.465 170 S N 3.031 118.797 115.700 0.109 0.000 2.382 170 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 170 S C 1.529 176.342 174.600 0.355 0.000 1.027 170 S CA 1.393 59.733 58.200 0.233 0.000 0.991 170 S CB -0.365 62.835 63.200 -0.000 0.000 0.823 170 S HN 0.874 nan 8.310 nan 0.000 0.469 171 D N 0.957 121.470 120.400 0.189 0.000 2.097 171 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 171 D C 2.088 178.491 176.300 0.172 0.000 0.989 171 D CA 1.175 55.273 54.000 0.162 0.000 0.827 171 D CB -0.130 40.715 40.800 0.074 0.000 0.966 171 D HN 0.466 nan 8.370 nan 0.000 0.456 172 Q N -0.294 119.583 119.800 0.129 0.000 2.084 172 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 172 Q C 2.438 178.501 176.000 0.106 0.000 0.978 172 Q CA 0.824 56.685 55.803 0.096 0.000 0.844 172 Q CB -0.123 28.654 28.738 0.064 0.000 0.898 172 Q HN 0.205 nan 8.270 nan 0.000 0.426 173 L N 0.086 121.403 121.223 0.156 0.000 2.012 173 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 173 L C 2.098 178.997 176.870 0.049 0.000 1.073 173 L CA 1.986 56.904 54.840 0.129 0.000 0.748 173 L CB -1.073 41.134 42.059 0.246 0.000 0.891 173 L HN 0.355 nan 8.230 nan 0.000 0.431 174 Y N 0.312 120.592 120.300 -0.034 0.000 2.128 174 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 174 Y C 2.511 178.374 175.900 -0.061 0.000 1.154 174 Y CA 2.122 60.107 58.100 -0.191 0.000 1.149 174 Y CB 0.011 38.357 38.460 -0.190 0.000 0.976 174 Y HN 0.295 nan 8.280 nan 0.000 0.505 175 E N -0.427 119.860 120.200 0.144 0.000 2.077 175 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 175 E C 2.396 178.982 176.600 -0.023 0.000 0.989 175 E CA 1.348 57.791 56.400 0.072 0.000 0.800 175 E CB -0.477 29.272 29.700 0.082 0.000 0.746 175 E HN 0.408 nan 8.360 nan 0.000 0.452 176 S N 0.601 116.273 115.700 -0.046 0.000 2.359 176 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 176 S C 2.270 176.753 174.600 -0.194 0.000 1.035 176 S CA 1.148 59.294 58.200 -0.091 0.000 1.018 176 S CB -0.202 62.955 63.200 -0.071 0.000 0.876 176 S HN 0.052 nan 8.310 nan 0.000 0.448 177 V N 1.586 121.311 119.914 -0.315 0.000 2.307 177 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 177 V C 2.172 177.804 176.094 -0.770 0.000 1.045 177 V CA 1.600 63.533 62.300 -0.611 0.000 1.024 177 V CB -0.732 30.594 31.823 -0.827 0.000 0.651 177 V HN 0.580 nan 8.190 nan 0.000 0.449 178 H N 0.212 118.918 119.070 -0.607 0.000 2.423 178 H HA -0.083 4.472 4.556 -0.000 0.000 0.297 178 H C 2.535 177.766 175.328 -0.161 0.000 1.075 178 H CA 1.853 57.679 56.048 -0.369 0.000 1.342 178 H CB 0.066 29.630 29.762 -0.330 0.000 1.395 178 H HN 0.614 nan 8.280 nan 0.000 0.530 179 S N -0.107 115.561 115.700 -0.055 0.000 2.458 179 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 179 S C 1.723 176.295 174.600 -0.047 0.000 1.019 179 S CA 0.289 58.475 58.200 -0.024 0.000 0.937 179 S CB 0.381 63.575 63.200 -0.010 0.000 0.788 179 S HN 0.233 nan 8.310 nan 0.000 0.511 180 Q N 0.022 119.764 119.800 -0.096 0.000 2.353 180 Q HA 0.458 4.798 4.340 -0.000 0.000 0.240 180 Q C 1.726 177.672 176.000 -0.089 0.000 0.868 180 Q CA 0.401 56.156 55.803 -0.080 0.000 0.944 180 Q CB 0.272 28.958 28.738 -0.086 0.000 1.104 180 Q HN 0.585 nan 8.270 nan 0.000 0.531 181 I N -1.120 119.360 120.570 -0.151 0.000 3.443 181 I HA 0.012 4.182 4.170 -0.000 0.000 0.277 181 I C 0.968 177.118 176.117 0.055 0.000 1.169 181 I CA 0.253 61.487 61.300 -0.110 0.000 1.419 181 I CB 0.198 38.063 38.000 -0.224 0.000 1.331 181 I HN -0.077 nan 8.210 nan 0.000 0.458 182 F N 1.541 121.369 119.950 -0.203 0.000 2.802 182 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 182 F C 2.470 178.190 175.800 -0.133 0.000 1.168 182 F CA 0.762 58.637 58.000 -0.209 0.000 1.433 182 F CB -1.436 37.366 39.000 -0.330 0.000 1.115 182 F HN 0.155 nan 8.300 nan 0.000 0.582 183 T N -2.878 111.720 114.554 0.073 0.000 3.100 183 T HA 0.187 4.537 4.350 -0.000 0.000 0.253 183 T C 0.869 175.573 174.700 0.006 0.000 1.118 183 T CA 0.138 62.255 62.100 0.028 0.000 1.058 183 T CB -0.229 68.648 68.868 0.014 0.000 0.953 183 T HN -0.023 nan 8.240 nan 0.000 0.515 184 L N 1.599 122.824 121.223 0.003 0.000 2.466 184 L HA 0.391 4.731 4.340 -0.000 0.000 0.257 184 L C -2.110 174.739 176.870 -0.035 0.000 1.189 184 L CA -2.562 52.266 54.840 -0.019 0.000 0.813 184 L CB 0.085 42.126 42.059 -0.030 0.000 1.118 184 L HN -0.060 nan 8.230 nan 0.000 0.471 185 P HA 0.009 nan 4.420 nan 0.000 0.266 185 P C -0.096 177.159 177.300 -0.074 0.000 1.195 185 P CA -0.004 63.063 63.100 -0.055 0.000 0.768 185 P CB 0.451 32.119 31.700 -0.053 0.000 0.838 186 K N 1.699 122.049 120.400 -0.084 0.000 2.209 186 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 186 K C 1.073 177.608 176.600 -0.108 0.000 1.048 186 K CA 1.628 57.850 56.287 -0.108 0.000 0.940 186 K CB -0.235 32.198 32.500 -0.113 0.000 0.729 186 K HN 0.630 nan 8.250 nan 0.000 0.451 187 D N -0.106 120.238 120.400 -0.094 0.000 2.349 187 D HA -0.054 4.585 4.640 -0.000 0.000 0.224 187 D C 0.046 176.277 176.300 -0.115 0.000 1.029 187 D CA 0.216 54.158 54.000 -0.098 0.000 0.879 187 D CB -0.409 40.343 40.800 -0.080 0.000 0.906 187 D HN -0.215 nan 8.370 nan 0.000 0.528 188 T N 1.689 116.173 114.554 -0.117 0.000 2.871 188 T HA 0.122 4.471 4.350 -0.000 0.000 0.296 188 T C 0.633 175.222 174.700 -0.186 0.000 0.998 188 T CA -0.188 61.829 62.100 -0.138 0.000 1.162 188 T CB 0.532 69.329 68.868 -0.118 0.000 0.947 188 T HN 0.103 nan 8.240 nan 0.000 0.536 189 L N 3.992 125.074 121.223 -0.236 0.000 2.397 189 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 189 L C 0.388 176.988 176.870 -0.450 0.000 1.148 189 L CA -0.338 54.279 54.840 -0.371 0.000 0.825 189 L CB 0.401 42.215 42.059 -0.409 0.000 1.117 189 L HN 0.518 nan 8.230 nan 0.000 0.456 190 I N 2.930 123.200 120.570 -0.499 0.000 2.330 190 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 190 I C -1.097 174.695 176.117 -0.541 0.000 1.001 190 I CA -0.412 60.651 61.300 -0.394 0.000 1.193 190 I CB 1.032 38.914 38.000 -0.197 0.000 1.345 190 I HN 0.411 nan 8.210 nan 0.000 0.461 191 Y N 8.056 128.185 120.300 -0.286 0.000 2.575 191 Y HA 0.356 4.906 4.550 -0.000 0.000 0.326 191 Y C -2.211 173.723 175.900 0.057 0.000 0.979 191 Y CA -2.499 55.487 58.100 -0.190 0.000 1.286 191 Y CB 0.999 39.105 38.460 -0.591 0.000 1.093 191 Y HN 0.365 nan 8.280 nan 0.000 0.501 192 P HA 0.222 nan 4.420 nan 0.000 0.278 192 P C 0.104 177.776 177.300 0.620 0.000 1.266 192 P CA -0.196 63.151 63.100 0.411 0.000 0.807 192 P CB 1.790 33.695 31.700 0.341 0.000 1.094 193 A N 0.246 123.338 122.820 0.454 0.000 2.072 193 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 193 A C 0.371 177.834 177.584 -0.202 0.000 1.156 193 A CA 1.252 53.454 52.037 0.275 0.000 0.701 193 A CB -0.922 18.266 19.000 0.314 0.000 0.816 193 A HN 0.702 nan 8.150 nan 0.000 0.458 194 H N -2.226 116.983 119.070 0.233 0.000 2.980 194 H HA 0.630 5.185 4.556 -0.000 0.000 0.367 194 H C -1.472 173.767 175.328 -0.149 0.000 1.206 194 H CA -0.778 55.200 56.048 -0.116 0.000 1.126 194 H CB 1.712 31.343 29.762 -0.219 0.000 1.838 194 H HN 0.206 nan 8.280 nan 0.000 0.552 195 D N 0.829 121.026 120.400 -0.339 0.000 2.927 195 D HA 0.083 4.723 4.640 -0.000 0.000 0.219 195 D C -0.977 175.065 176.300 -0.431 0.000 1.248 195 D CA -0.323 53.542 54.000 -0.226 0.000 0.861 195 D CB 1.414 42.337 40.800 0.205 0.000 1.677 195 D HN 0.585 nan 8.370 nan 0.000 0.511 196 Y N 1.439 121.802 120.300 0.104 0.000 2.531 196 Y HA 0.304 4.854 4.550 -0.000 0.000 0.249 196 Y C 1.620 177.498 175.900 -0.036 0.000 1.168 196 Y CA -0.135 57.995 58.100 0.050 0.000 1.226 196 Y CB 0.835 39.321 38.460 0.043 0.000 1.177 196 Y HN 0.158 nan 8.280 nan 0.000 0.527 197 K N -0.553 119.820 120.400 -0.045 0.000 2.402 197 K HA 0.355 4.675 4.320 -0.000 0.000 0.204 197 K C 1.091 177.444 176.600 -0.412 0.000 1.056 197 K CA 0.536 56.657 56.287 -0.277 0.000 1.069 197 K CB 1.083 33.274 32.500 -0.515 0.000 0.888 197 K HN 0.265 nan 8.250 nan 0.000 0.546 198 G N 1.523 110.182 108.800 -0.236 0.000 2.141 198 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 198 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 198 G C -0.180 174.726 174.900 0.011 0.000 0.984 198 G CA -0.341 44.659 45.100 -0.166 0.000 0.660 198 G HN 0.089 nan 8.290 nan 0.000 0.525 199 F N 0.295 120.278 119.950 0.055 0.000 2.403 199 F HA 0.667 5.194 4.527 -0.000 0.000 0.326 199 F C 1.392 177.275 175.800 0.139 0.000 1.081 199 F CA -1.044 56.997 58.000 0.068 0.000 1.041 199 F CB 1.280 40.320 39.000 0.067 0.000 1.234 199 F HN 0.107 nan 8.300 nan 0.000 0.503 200 E N -0.182 120.173 120.200 0.259 0.000 2.467 200 E HA 0.249 4.599 4.350 -0.000 0.000 0.213 200 E C -0.923 175.654 176.600 -0.039 0.000 0.823 200 E CA 0.225 56.660 56.400 0.059 0.000 1.233 200 E CB 1.941 31.648 29.700 0.011 0.000 1.233 200 E HN 0.239 nan 8.360 nan 0.000 0.585 201 V N -0.284 119.586 119.914 -0.073 0.000 3.120 201 V HA 0.578 4.697 4.120 -0.000 0.000 0.303 201 V C -1.412 174.532 176.094 -0.250 0.000 1.238 201 V CA -0.396 61.737 62.300 -0.278 0.000 1.008 201 V CB 2.259 33.872 31.823 -0.350 0.000 1.064 201 V HN 0.090 nan 8.190 nan 0.000 0.434 202 S N 1.806 117.319 115.700 -0.311 0.000 2.903 202 S HA 0.894 5.364 4.470 -0.000 0.000 0.314 202 S C -0.621 173.825 174.600 -0.257 0.000 1.177 202 S CA 0.245 58.306 58.200 -0.230 0.000 0.859 202 S CB 2.136 65.250 63.200 -0.143 0.000 1.265 202 S HN 1.531 nan 8.310 nan 0.000 0.584 203 T N -1.345 113.098 114.554 -0.184 0.000 2.901 203 T HA 0.578 4.928 4.350 -0.000 0.000 0.293 203 T C 0.947 175.562 174.700 -0.143 0.000 1.084 203 T CA -0.476 61.517 62.100 -0.178 0.000 1.008 203 T CB 0.838 69.613 68.868 -0.155 0.000 1.170 203 T HN 0.290 nan 8.240 nan 0.000 0.509 204 V N 1.689 121.522 119.914 -0.135 0.000 2.287 204 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 204 V C 2.870 178.822 176.094 -0.236 0.000 1.053 204 V CA 2.728 64.952 62.300 -0.127 0.000 1.027 204 V CB -1.366 30.406 31.823 -0.085 0.000 0.646 204 V HN 1.115 nan 8.190 nan 0.000 0.447 205 G N -1.146 107.536 108.800 -0.198 0.000 2.418 205 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 205 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 205 G C 1.547 176.318 174.900 -0.215 0.000 1.158 205 G CA 0.970 45.941 45.100 -0.216 0.000 0.771 205 G HN 0.572 nan 8.290 nan 0.000 0.545 206 E N -0.007 120.108 120.200 -0.142 0.000 2.072 206 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 206 E C 2.353 178.911 176.600 -0.070 0.000 0.985 206 E CA 0.895 57.264 56.400 -0.051 0.000 0.801 206 E CB 0.041 29.727 29.700 -0.024 0.000 0.750 206 E HN 0.299 nan 8.360 nan 0.000 0.452 207 E N 0.125 120.252 120.200 -0.122 0.000 2.150 207 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 207 E C 2.031 178.457 176.600 -0.289 0.000 0.985 207 E CA 0.898 57.243 56.400 -0.092 0.000 0.814 207 E CB -0.177 29.545 29.700 0.037 0.000 0.752 207 E HN 0.447 nan 8.360 nan 0.000 0.466 208 M N 0.214 119.453 119.600 -0.602 0.000 2.296 208 M HA -0.176 4.304 4.480 -0.000 0.000 0.265 208 M C 2.227 178.278 176.300 -0.415 0.000 1.064 208 M CA 1.206 56.047 55.300 -0.765 0.000 1.109 208 M CB -0.021 32.071 32.600 -0.846 0.000 1.396 208 M HN -0.036 nan 8.290 nan 0.000 0.430 209 Q N -0.435 119.126 119.800 -0.398 0.000 2.165 209 Q HA -0.059 4.281 4.340 -0.000 0.000 0.197 209 Q C 1.433 177.119 176.000 -0.524 0.000 0.952 209 Q CA 1.364 56.861 55.803 -0.510 0.000 0.848 209 Q CB 0.286 28.588 28.738 -0.726 0.000 0.931 209 Q HN 0.519 nan 8.270 nan 0.000 0.470 210 H N -1.317 117.713 119.070 -0.067 0.000 3.046 210 H HA 0.227 4.783 4.556 -0.000 0.000 0.262 210 H C -0.078 175.265 175.328 0.024 0.000 1.044 210 H CA -0.130 55.907 56.048 -0.019 0.000 1.209 210 H CB 0.235 29.979 29.762 -0.029 0.000 1.507 210 H HN 0.172 nan 8.280 nan 0.000 0.507 211 N N 4.470 123.240 118.700 0.116 0.000 2.427 211 N HA -0.025 4.715 4.740 -0.000 0.000 0.269 211 N C -1.614 173.993 175.510 0.161 0.000 1.235 211 N CA -0.994 52.145 53.050 0.148 0.000 0.934 211 N CB 1.472 40.057 38.487 0.163 0.000 1.121 211 N HN 0.117 nan 8.380 nan 0.000 0.480 212 P HA -0.041 nan 4.420 nan 0.000 0.229 212 P C 0.908 178.336 177.300 0.214 0.000 1.160 212 P CA 0.684 63.886 63.100 0.170 0.000 0.777 212 P CB 0.615 32.407 31.700 0.153 0.000 0.814 213 R N -0.104 120.550 120.500 0.256 0.000 2.055 213 R HA 0.189 4.529 4.340 -0.000 0.000 0.221 213 R C 2.331 178.855 176.300 0.375 0.000 1.154 213 R CA 0.860 57.195 56.100 0.392 0.000 0.975 213 R CB -1.113 29.454 30.300 0.445 0.000 0.869 213 R HN 0.276 nan 8.270 nan 0.000 0.437 214 L N 1.291 122.640 121.223 0.209 0.000 2.591 214 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 214 L C 1.712 178.755 176.870 0.288 0.000 1.133 214 L CA 0.738 55.630 54.840 0.086 0.000 0.880 214 L CB -0.102 41.918 42.059 -0.066 0.000 1.033 214 L HN 0.276 nan 8.230 nan 0.000 0.450 215 T N -4.730 109.978 114.554 0.257 0.000 3.060 215 T HA 0.121 4.470 4.350 -0.000 0.000 0.249 215 T C 0.936 175.774 174.700 0.229 0.000 1.079 215 T CA -0.354 61.878 62.100 0.220 0.000 1.013 215 T CB 0.133 69.064 68.868 0.105 0.000 0.975 215 T HN -0.120 nan 8.240 nan 0.000 0.518 216 K N 3.387 123.951 120.400 0.274 0.000 2.219 216 K HA 0.244 4.564 4.320 -0.000 0.000 0.258 216 K C 0.112 176.859 176.600 0.246 0.000 1.008 216 K CA -0.328 56.101 56.287 0.236 0.000 0.928 216 K CB 0.444 33.099 32.500 0.259 0.000 0.983 216 K HN 0.578 nan 8.250 nan 0.000 0.484 217 D N -0.097 120.373 120.400 0.116 0.000 2.368 217 D HA -0.018 4.622 4.640 -0.000 0.000 0.240 217 D C 0.945 177.118 176.300 -0.211 0.000 1.169 217 D CA -0.165 53.838 54.000 0.005 0.000 0.906 217 D CB 0.746 41.538 40.800 -0.014 0.000 1.187 217 D HN 0.404 nan 8.370 nan 0.000 0.435 218 K N -0.115 119.942 120.400 -0.572 0.000 2.044 218 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 218 K C 1.455 177.846 176.600 -0.349 0.000 1.049 218 K CA 1.277 56.959 56.287 -1.008 0.000 0.927 218 K CB 0.056 32.029 32.500 -0.879 0.000 0.713 218 K HN 0.420 nan 8.250 nan 0.000 0.443 219 E N -0.074 120.011 120.200 -0.191 0.000 2.152 219 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 219 E C 1.997 178.572 176.600 -0.042 0.000 0.983 219 E CA 1.112 57.458 56.400 -0.090 0.000 0.818 219 E CB -0.234 29.425 29.700 -0.068 0.000 0.758 219 E HN 0.376 nan 8.360 nan 0.000 0.467 220 T N 1.380 115.924 114.554 -0.017 0.000 2.737 220 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 220 T C 1.606 176.347 174.700 0.067 0.000 1.038 220 T CA 1.095 63.211 62.100 0.027 0.000 1.144 220 T CB -0.457 68.442 68.868 0.051 0.000 0.866 220 T HN 0.169 nan 8.240 nan 0.000 0.434 221 F N 2.376 122.298 119.950 -0.045 0.000 2.091 221 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 221 F C 2.108 177.907 175.800 -0.003 0.000 1.103 221 F CA 1.432 59.441 58.000 0.016 0.000 1.228 221 F CB -0.274 38.760 39.000 0.057 0.000 0.984 221 F HN 0.002 nan 8.300 nan 0.000 0.477 222 K N -0.467 119.883 120.400 -0.085 0.000 2.063 222 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 222 K C 1.997 178.492 176.600 -0.174 0.000 1.048 222 K CA 2.042 58.215 56.287 -0.189 0.000 0.928 222 K CB -0.650 31.814 32.500 -0.061 0.000 0.713 222 K HN 0.273 nan 8.250 nan 0.000 0.442 223 T N 1.540 116.033 114.554 -0.103 0.000 2.708 223 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 223 T C 1.907 176.554 174.700 -0.089 0.000 1.037 223 T CA 1.158 63.212 62.100 -0.077 0.000 1.146 223 T CB -0.195 68.648 68.868 -0.042 0.000 0.865 223 T HN 0.121 nan 8.240 nan 0.000 0.435 224 I N 0.837 121.351 120.570 -0.092 0.000 2.179 224 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 224 I C 2.599 178.640 176.117 -0.126 0.000 1.088 224 I CA 1.076 62.330 61.300 -0.075 0.000 1.357 224 I CB -0.339 37.645 38.000 -0.026 0.000 1.051 224 I HN 0.216 nan 8.210 nan 0.000 0.409 225 M N 0.411 119.857 119.600 -0.256 0.000 2.108 225 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 225 M C 2.679 178.888 176.300 -0.151 0.000 1.066 225 M CA 2.155 57.296 55.300 -0.264 0.000 1.107 225 M CB -1.308 30.994 32.600 -0.498 0.000 1.356 225 M HN 0.408 nan 8.290 nan 0.000 0.406 226 S N 0.221 115.838 115.700 -0.140 0.000 2.442 226 S HA -0.083 4.386 4.470 -0.000 0.000 0.236 226 S C 1.274 175.839 174.600 -0.058 0.000 1.007 226 S CA 1.069 59.216 58.200 -0.089 0.000 0.965 226 S CB -0.405 62.747 63.200 -0.081 0.000 0.773 226 S HN 0.456 nan 8.310 nan 0.000 0.504 227 N N 0.745 119.413 118.700 -0.054 0.000 2.203 227 N HA 0.343 5.083 4.740 -0.000 0.000 0.207 227 N C 0.980 176.478 175.510 -0.020 0.000 1.130 227 N CA 0.028 53.059 53.050 -0.031 0.000 0.861 227 N CB 0.096 38.567 38.487 -0.027 0.000 1.005 227 N HN 0.400 nan 8.380 nan 0.000 0.507 228 L N 0.226 121.436 121.223 -0.022 0.000 2.362 228 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 228 L C 0.466 177.337 176.870 0.002 0.000 1.134 228 L CA 0.289 55.124 54.840 -0.009 0.000 0.807 228 L CB -0.518 41.536 42.059 -0.008 0.000 0.927 228 L HN 0.153 nan 8.230 nan 0.000 0.447 229 N N 0.351 119.055 118.700 0.006 0.000 2.740 229 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 229 N C -0.287 175.239 175.510 0.028 0.000 1.062 229 N CA 0.300 53.361 53.050 0.018 0.000 0.704 229 N CB -1.406 37.089 38.487 0.013 0.000 0.968 229 N HN 0.231 nan 8.380 nan 0.000 0.547 230 L N 0.267 121.510 121.223 0.034 0.000 2.485 230 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 230 L C 1.224 178.131 176.870 0.063 0.000 1.207 230 L CA -0.076 54.785 54.840 0.035 0.000 0.855 230 L CB 0.352 42.435 42.059 0.040 0.000 1.114 230 L HN 0.162 nan 8.230 nan 0.000 0.485 231 S N 0.761 116.487 115.700 0.043 0.000 2.580 231 S HA 0.017 4.487 4.470 -0.000 0.000 0.266 231 S C -0.277 174.384 174.600 0.102 0.000 1.354 231 S CA -0.370 57.874 58.200 0.074 0.000 1.008 231 S CB 0.171 63.396 63.200 0.040 0.000 0.898 231 S HN 0.338 nan 8.310 nan 0.000 0.555 232 Y N 3.059 123.374 120.300 0.024 0.000 2.717 232 Y HA 0.148 4.698 4.550 -0.000 0.000 0.330 232 Y C -2.132 173.694 175.900 -0.124 0.000 1.217 232 Y CA -1.617 56.476 58.100 -0.012 0.000 1.506 232 Y CB 0.015 38.483 38.460 0.013 0.000 1.268 232 Y HN 0.368 nan 8.280 nan 0.000 0.561 233 P HA 0.038 nan 4.420 nan 0.000 0.266 233 P C -0.192 176.975 177.300 -0.223 0.000 1.215 233 P CA 0.076 62.899 63.100 -0.461 0.000 0.763 233 P CB 0.865 32.138 31.700 -0.711 0.000 0.806 234 K N 2.410 122.762 120.400 -0.079 0.000 2.209 234 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 234 K C 1.462 178.066 176.600 0.007 0.000 1.048 234 K CA 1.603 57.894 56.287 0.008 0.000 0.940 234 K CB -0.089 32.410 32.500 -0.002 0.000 0.729 234 K HN 0.453 nan 8.250 nan 0.000 0.451 235 M N -0.784 118.793 119.600 -0.038 0.000 2.313 235 M HA 0.193 4.673 4.480 -0.000 0.000 0.273 235 M C 1.503 177.777 176.300 -0.043 0.000 1.049 235 M CA 0.187 55.473 55.300 -0.023 0.000 1.004 235 M CB 0.213 32.803 32.600 -0.017 0.000 1.461 235 M HN 0.104 nan 8.290 nan 0.000 0.514 236 I N 1.007 121.513 120.570 -0.106 0.000 2.315 236 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 236 I C 1.332 177.423 176.117 -0.043 0.000 1.117 236 I CA 1.537 62.752 61.300 -0.142 0.000 1.404 236 I CB 0.131 37.915 38.000 -0.360 0.000 1.071 236 I HN 0.160 nan 8.210 nan 0.000 0.419 237 D N 0.017 120.435 120.400 0.029 0.000 2.264 237 D HA -0.121 4.518 4.640 -0.000 0.000 0.208 237 D C 2.153 178.474 176.300 0.034 0.000 0.966 237 D CA 1.014 55.053 54.000 0.065 0.000 0.864 237 D CB 0.095 40.961 40.800 0.111 0.000 0.933 237 D HN 0.285 nan 8.370 nan 0.000 0.499 238 V N 0.604 120.529 119.914 0.019 0.000 2.581 238 V HA 0.051 4.170 4.120 -0.000 0.000 0.240 238 V C 2.358 178.453 176.094 0.002 0.000 1.054 238 V CA 1.204 63.511 62.300 0.012 0.000 1.076 238 V CB -0.266 31.564 31.823 0.012 0.000 0.748 238 V HN 0.130 nan 8.190 nan 0.000 0.474 239 A N -0.041 122.773 122.820 -0.011 0.000 1.898 239 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 239 A C 2.345 179.914 177.584 -0.026 0.000 1.181 239 A CA 1.892 53.914 52.037 -0.025 0.000 0.620 239 A CB -0.608 18.363 19.000 -0.049 0.000 0.819 239 A HN 0.279 nan 8.150 nan 0.000 0.442 240 V N 0.576 120.475 119.914 -0.025 0.000 2.261 240 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 240 V C -0.147 175.948 176.094 0.001 0.000 1.047 240 V CA 2.510 64.801 62.300 -0.016 0.000 1.015 240 V CB -1.470 30.345 31.823 -0.013 0.000 0.642 240 V HN 0.366 nan 8.190 nan 0.000 0.446 241 P HA -0.160 nan 4.420 nan 0.000 0.215 241 P C 1.676 178.986 177.300 0.016 0.000 1.153 241 P CA 2.058 65.168 63.100 0.016 0.000 0.853 241 P CB -0.158 31.554 31.700 0.019 0.000 0.788 242 A N -0.365 122.463 122.820 0.012 0.000 1.902 242 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 242 A C 2.088 179.684 177.584 0.020 0.000 1.181 242 A CA 1.823 53.870 52.037 0.016 0.000 0.623 242 A CB -1.352 17.657 19.000 0.014 0.000 0.818 242 A HN 0.132 nan 8.150 nan 0.000 0.443 243 N N -0.506 118.201 118.700 0.012 0.000 2.354 243 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 243 N C 1.457 176.985 175.510 0.029 0.000 1.021 243 N CA 0.953 54.014 53.050 0.018 0.000 0.887 243 N CB -0.309 38.173 38.487 -0.007 0.000 0.974 243 N HN 0.336 nan 8.380 nan 0.000 0.437 244 M N 0.681 120.297 119.600 0.026 0.000 2.460 244 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 244 M C 0.944 177.275 176.300 0.052 0.000 1.071 244 M CA 0.491 55.813 55.300 0.038 0.000 1.096 244 M CB -0.732 31.884 32.600 0.028 0.000 1.408 244 M HN -0.058 nan 8.290 nan 0.000 0.463 248 L N 0.679 121.916 121.223 0.024 0.000 2.416 248 L HA 0.611 4.950 4.340 -0.000 0.000 0.262 248 L C 0.096 176.976 176.870 0.016 0.000 1.093 248 L CA -1.012 53.839 54.840 0.019 0.000 0.801 248 L CB 1.311 43.381 42.059 0.019 0.000 1.191 248 L HN 0.018 nan 8.230 nan 0.000 0.459 249 Q N 0.583 120.391 119.800 0.013 0.000 2.241 249 Q HA 0.191 4.531 4.340 -0.000 0.000 0.262 249 Q C -0.423 175.584 176.000 0.011 0.000 1.014 249 Q CA -0.553 55.257 55.803 0.011 0.000 0.885 249 Q CB 1.662 30.405 28.738 0.009 0.000 1.311 249 Q HN 0.628 nan 8.270 nan 0.000 0.461 250 D N -1.515 118.891 120.400 0.011 0.000 2.342 250 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 250 D C 0.297 176.602 176.300 0.008 0.000 1.101 250 D CA -0.067 53.940 54.000 0.010 0.000 0.837 250 D CB 0.130 40.937 40.800 0.011 0.000 0.938 250 D HN 0.176 nan 8.370 nan 0.000 0.508 251 V N -3.124 116.795 119.914 0.007 0.000 2.823 251 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 251 V C -2.729 173.367 176.094 0.004 0.000 1.072 251 V CA -2.187 60.116 62.300 0.005 0.000 0.937 251 V CB 1.177 33.003 31.823 0.005 0.000 1.013 251 V HN -0.272 nan 8.190 nan 0.000 0.430 252 P HA 0.236 nan 4.420 nan 0.000 0.267 252 P C 0.163 177.464 177.300 0.002 0.000 1.200 252 P CA 0.145 63.246 63.100 0.002 0.000 0.772 252 P CB 0.343 32.044 31.700 0.002 0.000 0.855 253 S N 1.505 117.205 115.700 0.001 0.000 2.579 253 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 253 S C -0.075 174.525 174.600 -0.001 0.000 1.345 253 S CA -0.504 57.696 58.200 -0.000 0.000 1.031 253 S CB 0.298 63.497 63.200 -0.001 0.000 0.892 253 S HN 0.425 nan 8.310 nan 0.000 0.529 254 Q N 1.017 120.816 119.800 -0.001 0.000 2.266 254 Q HA 0.666 5.006 4.340 -0.000 0.000 0.261 254 Q C 0.293 176.292 176.000 -0.002 0.000 0.985 254 Q CA -0.204 55.598 55.803 -0.001 0.000 0.873 254 Q CB 1.761 30.499 28.738 -0.001 0.000 1.306 254 Q HN 1.290 nan 8.270 nan 0.000 0.447 255 A N 0.000 122.818 122.820 -0.003 0.000 2.254 255 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 255 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 255 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486