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 1vi9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LXKNILAIQS HVVYGHAGNS AAEFPXRRLG ANVWPLNTVQ FSNHTQYGKW DATA SEQUENCE TGXVXPPSHL TEIVQGIAAI DKLHTCDAVL SGYLGSAEQG EHILGIVRQV DATA SEQUENCE KAANPQAKYF CDPVXGHPEK GCIVAPGVAE FHVRHGLPAS DIIAPNLVEL DATA SEQUENCE EILCEHAVNN VEEAVLAARE LIAQGPQIVL VKHLARAGYS RDRFEXLLVT DATA SEQUENCE ADEAWHISRP LVDFGXRQPV GVGDVTSGLL LVKLLQGATL QEALEHVTAA DATA SEQUENCE VYEIXVTTKA XQEYELQVVA AQDRIAKPEH YFSATKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 4 N N 2.427 120.998 118.700 -0.216 0.000 2.417 4 N HA 0.485 5.225 4.740 0.001 0.000 0.274 4 N C -0.684 174.456 175.510 -0.617 0.000 0.987 4 N CA -0.554 52.236 53.050 -0.432 0.000 0.912 4 N CB 1.350 39.557 38.487 -0.467 0.000 1.177 4 N HN 0.369 nan 8.380 nan 0.000 0.490 5 I N 1.919 122.134 120.570 -0.591 0.000 2.406 5 I HA 0.244 4.415 4.170 0.001 0.000 0.290 5 I C -0.369 175.469 176.117 -0.466 0.000 0.999 5 I CA -0.706 60.326 61.300 -0.447 0.000 1.124 5 I CB 1.841 39.696 38.000 -0.242 0.000 1.289 5 I HN 0.293 nan 8.210 nan 0.000 0.441 6 L N 7.271 128.280 121.223 -0.357 0.000 2.268 6 L HA 0.750 5.090 4.340 0.001 0.000 0.289 6 L C -0.032 176.833 176.870 -0.009 0.000 1.064 6 L CA -0.081 54.701 54.840 -0.098 0.000 0.824 6 L CB 0.275 42.331 42.059 -0.005 0.000 1.202 6 L HN 0.699 nan 8.230 nan 0.000 0.433 7 A N 6.877 129.713 122.820 0.027 0.000 2.249 7 A HA 0.668 4.988 4.320 0.001 0.000 0.314 7 A C -0.354 177.267 177.584 0.062 0.000 1.290 7 A CA -0.417 51.639 52.037 0.032 0.000 0.893 7 A CB 0.020 19.023 19.000 0.005 0.000 1.165 7 A HN 0.701 nan 8.150 nan 0.000 0.530 8 I N 3.129 123.742 120.570 0.071 0.000 2.442 8 I HA 0.295 4.466 4.170 0.001 0.000 0.279 8 I C -0.074 176.085 176.117 0.070 0.000 1.081 8 I CA 0.125 61.467 61.300 0.070 0.000 1.197 8 I CB 0.173 38.212 38.000 0.065 0.000 1.394 8 I HN 0.744 nan 8.210 nan 0.000 0.488 9 Q N 2.319 122.156 119.800 0.061 0.000 2.707 9 Q HA 0.483 4.824 4.340 0.001 0.000 0.307 9 Q C -0.748 175.274 176.000 0.037 0.000 0.934 9 Q CA -1.006 54.832 55.803 0.060 0.000 0.753 9 Q CB 2.022 30.796 28.738 0.059 0.000 1.478 9 Q HN 0.389 nan 8.270 nan 0.000 0.458 10 S N 0.291 115.997 115.700 0.010 0.000 2.584 10 S HA 0.169 4.640 4.470 0.001 0.000 0.270 10 S C -0.822 173.787 174.600 0.014 0.000 1.346 10 S CA -0.046 58.119 58.200 -0.058 0.000 1.018 10 S CB 0.134 63.237 63.200 -0.162 0.000 0.899 10 S HN 0.519 nan 8.310 nan 0.000 0.542 11 H N 0.046 119.048 119.070 -0.113 0.000 2.667 11 H HA 0.583 5.139 4.556 0.001 0.000 0.353 11 H C -1.055 174.249 175.328 -0.040 0.000 1.072 11 H CA -0.828 55.189 56.048 -0.052 0.000 1.214 11 H CB 0.929 30.678 29.762 -0.022 0.000 1.600 11 H HN 0.386 nan 8.280 nan 0.000 0.527 12 V N 3.631 123.222 119.914 -0.539 0.000 2.540 12 V HA 0.363 4.484 4.120 0.001 0.000 0.302 12 V C 0.497 176.238 176.094 -0.587 0.000 1.035 12 V CA -0.716 61.364 62.300 -0.367 0.000 0.873 12 V CB 0.878 32.623 31.823 -0.131 0.000 0.992 12 V HN 0.708 nan 8.190 nan 0.000 0.428 13 V N 2.800 122.526 119.914 -0.313 0.000 2.270 13 V HA -0.108 4.012 4.120 0.001 0.000 0.245 13 V C 0.918 176.930 176.094 -0.137 0.000 1.043 13 V CA 1.783 63.979 62.300 -0.174 0.000 1.014 13 V CB -0.555 31.269 31.823 0.002 0.000 0.645 13 V HN 0.902 nan 8.190 nan 0.000 0.447 14 Y N 0.465 120.651 120.300 -0.190 0.000 2.308 14 Y HA 0.540 5.090 4.550 0.001 0.000 0.329 14 Y C 0.581 176.334 175.900 -0.245 0.000 1.111 14 Y CA 0.226 58.210 58.100 -0.194 0.000 1.179 14 Y CB 0.627 38.983 38.460 -0.174 0.000 1.201 14 Y HN 0.431 nan 8.280 nan 0.000 0.483 15 G N 4.062 112.282 108.800 -0.967 0.000 2.725 15 G HA2 -0.166 3.795 3.960 0.001 0.000 0.220 15 G HA3 -0.166 3.795 3.960 0.001 0.000 0.220 15 G C -1.549 172.851 174.900 -0.834 0.000 1.357 15 G CA -0.515 44.140 45.100 -0.742 0.000 0.866 15 G HN 0.957 nan 8.290 nan 0.000 0.548 16 H N -0.206 118.826 119.070 -0.064 0.000 2.689 16 H HA 0.747 5.303 4.556 0.001 0.000 0.346 16 H C 0.285 175.580 175.328 -0.054 0.000 1.037 16 H CA 0.243 56.249 56.048 -0.070 0.000 1.234 16 H CB 1.480 31.183 29.762 -0.099 0.000 1.572 16 H HN 1.734 nan 8.280 nan 0.000 0.524 17 A N 1.501 124.337 122.820 0.027 0.000 2.594 17 A HA 0.589 4.909 4.320 0.001 0.000 0.296 17 A C 0.513 178.075 177.584 -0.035 0.000 1.056 17 A CA 0.066 52.073 52.037 -0.051 0.000 0.693 17 A CB 1.114 20.062 19.000 -0.088 0.000 1.278 17 A HN 1.056 nan 8.150 nan 0.000 0.408 18 G N 1.796 110.570 108.800 -0.044 0.000 2.583 18 G HA2 -0.327 3.634 3.960 0.001 0.000 0.292 18 G HA3 -0.327 3.634 3.960 0.001 0.000 0.292 18 G C 0.844 175.754 174.900 0.017 0.000 1.203 18 G CA 0.928 46.023 45.100 -0.009 0.000 0.987 18 G HN 1.220 nan 8.290 nan 0.000 0.554 19 N N 0.762 119.488 118.700 0.043 0.000 2.223 19 N HA -0.045 4.695 4.740 0.001 0.000 0.185 19 N C 2.535 178.106 175.510 0.103 0.000 1.016 19 N CA 1.637 54.727 53.050 0.068 0.000 0.863 19 N CB -0.432 38.109 38.487 0.089 0.000 0.983 19 N HN 0.452 nan 8.380 nan 0.000 0.429 20 S N 0.029 115.795 115.700 0.111 0.000 2.447 20 S HA 0.021 4.491 4.470 0.001 0.000 0.233 20 S C 1.863 176.589 174.600 0.210 0.000 1.006 20 S CA 0.891 59.173 58.200 0.138 0.000 0.957 20 S CB 0.021 63.215 63.200 -0.009 0.000 0.773 20 S HN 0.495 nan 8.310 nan 0.000 0.507 21 A N 0.980 123.869 122.820 0.115 0.000 1.924 21 A HA 0.547 4.868 4.320 0.001 0.000 0.211 21 A C 2.190 179.783 177.584 0.015 0.000 1.198 21 A CA 0.908 52.986 52.037 0.068 0.000 0.657 21 A CB -0.682 18.318 19.000 0.001 0.000 0.852 21 A HN 0.460 nan 8.150 nan 0.000 0.454 22 A N -0.281 122.544 122.820 0.009 0.000 1.975 22 A HA -0.002 4.319 4.320 0.001 0.000 0.215 22 A C 1.996 179.576 177.584 -0.006 0.000 1.170 22 A CA 1.374 53.397 52.037 -0.024 0.000 0.656 22 A CB -0.350 18.616 19.000 -0.057 0.000 0.821 22 A HN 0.509 nan 8.150 nan 0.000 0.449 23 E N -0.113 120.115 120.200 0.047 0.000 2.038 23 E HA -0.246 4.104 4.350 0.001 0.000 0.195 23 E C 1.840 178.477 176.600 0.062 0.000 1.000 23 E CA 1.724 58.158 56.400 0.056 0.000 0.803 23 E CB -0.511 29.250 29.700 0.101 0.000 0.750 23 E HN 0.512 nan 8.360 nan 0.000 0.448 24 F N 1.662 121.604 119.950 -0.013 0.000 2.095 24 F HA -0.004 4.524 4.527 0.000 0.000 0.298 24 F C -1.347 174.423 175.800 -0.050 0.000 1.104 24 F CA 0.560 58.543 58.000 -0.027 0.000 1.232 24 F CB -1.136 37.847 39.000 -0.028 0.000 0.987 24 F HN 0.078 nan 8.300 nan 0.000 0.475 28 R N 1.740 121.964 120.500 -0.460 0.000 2.148 28 R HA 0.133 4.473 4.340 0.001 0.000 0.227 28 R C 1.565 177.734 176.300 -0.218 0.000 1.103 28 R CA 1.336 57.172 56.100 -0.440 0.000 0.983 28 R CB -0.281 29.631 30.300 -0.648 0.000 0.874 28 R HN 0.212 nan 8.270 nan 0.000 0.451 29 L N -1.366 119.747 121.223 -0.184 0.000 2.554 29 L HA 0.206 4.546 4.340 0.001 0.000 0.226 29 L C 0.933 177.749 176.870 -0.090 0.000 1.137 29 L CA 0.811 55.581 54.840 -0.118 0.000 0.863 29 L CB -0.016 41.951 42.059 -0.152 0.000 0.985 29 L HN 0.597 nan 8.230 nan 0.000 0.451 30 G N -0.085 108.655 108.800 -0.100 0.000 2.148 30 G HA2 -0.171 3.790 3.960 0.001 0.000 0.203 30 G HA3 -0.171 3.790 3.960 0.001 0.000 0.203 30 G C 0.188 175.050 174.900 -0.064 0.000 0.993 30 G CA -0.033 45.026 45.100 -0.068 0.000 0.661 30 G HN 0.459 nan 8.290 nan 0.000 0.518 31 A N -0.209 122.561 122.820 -0.083 0.000 2.306 31 A HA 0.772 5.093 4.320 0.001 0.000 0.330 31 A C 0.093 177.638 177.584 -0.066 0.000 1.146 31 A CA -0.624 51.365 52.037 -0.080 0.000 0.827 31 A CB 0.726 19.663 19.000 -0.105 0.000 1.178 31 A HN 0.219 nan 8.150 nan 0.000 0.490 32 N N 0.181 118.849 118.700 -0.053 0.000 2.518 32 N HA 0.452 5.193 4.740 0.001 0.000 0.283 32 N C -1.121 174.354 175.510 -0.059 0.000 1.119 32 N CA -0.052 52.998 53.050 -0.001 0.000 0.983 32 N CB 1.729 40.274 38.487 0.098 0.000 1.139 32 N HN 0.305 nan 8.380 nan 0.000 0.465 33 V N 2.638 122.571 119.914 0.032 0.000 2.444 33 V HA 0.311 4.431 4.120 0.001 0.000 0.294 33 V C -0.868 175.369 176.094 0.239 0.000 1.022 33 V CA -0.809 61.507 62.300 0.026 0.000 0.850 33 V CB 1.421 33.255 31.823 0.017 0.000 0.992 33 V HN 0.565 nan 8.190 nan 0.000 0.426 34 W N 6.375 127.664 121.300 -0.019 0.000 2.295 34 W HA 0.452 5.112 4.660 0.001 0.000 0.333 34 W C -2.596 173.915 176.519 -0.013 0.000 0.990 34 W CA -3.562 53.772 57.345 -0.018 0.000 1.453 34 W CB 0.203 29.650 29.460 -0.021 0.000 1.263 34 W HN 0.345 nan 8.180 nan 0.000 0.380 35 P HA 0.127 nan 4.420 nan 0.000 0.280 35 P C -0.036 177.313 177.300 0.081 0.000 1.386 35 P CA -0.096 63.067 63.100 0.105 0.000 0.899 35 P CB 0.728 32.470 31.700 0.070 0.000 1.098 36 L N 4.426 125.704 121.223 0.092 0.000 2.397 36 L HA 0.251 4.591 4.340 0.001 0.000 0.263 36 L C -0.099 176.814 176.870 0.071 0.000 1.136 36 L CA -0.551 54.336 54.840 0.078 0.000 1.019 36 L CB -0.190 41.916 42.059 0.080 0.000 1.352 36 L HN 0.224 nan 8.230 nan 0.000 0.420 37 N N 1.664 120.398 118.700 0.058 0.000 2.468 37 N HA -0.010 4.731 4.740 0.001 0.000 0.265 37 N C 1.350 176.889 175.510 0.049 0.000 1.199 37 N CA 0.261 53.339 53.050 0.046 0.000 0.928 37 N CB 1.455 39.948 38.487 0.010 0.000 1.059 37 N HN 0.495 nan 8.380 nan 0.000 0.467 38 T N -1.856 112.709 114.554 0.019 0.000 3.067 38 T HA 0.135 4.485 4.350 0.001 0.000 0.261 38 T C 0.864 175.524 174.700 -0.067 0.000 1.110 38 T CA 0.335 62.431 62.100 -0.005 0.000 1.113 38 T CB -0.193 68.668 68.868 -0.011 0.000 0.917 38 T HN 0.366 nan 8.240 nan 0.000 0.499 39 V N -2.051 117.794 119.914 -0.115 0.000 3.242 39 V HA 0.662 4.782 4.120 0.001 0.000 0.298 39 V C -1.974 174.074 176.094 -0.076 0.000 1.352 39 V CA -1.330 60.849 62.300 -0.201 0.000 1.052 39 V CB 2.136 33.550 31.823 -0.682 0.000 1.101 39 V HN 0.276 nan 8.190 nan 0.000 0.446 40 Q N 1.882 121.707 119.800 0.042 0.000 2.490 40 Q HA 0.563 4.904 4.340 0.001 0.000 0.255 40 Q C -2.262 173.965 176.000 0.380 0.000 0.997 40 Q CA -0.488 55.439 55.803 0.206 0.000 0.709 40 Q CB 1.281 30.159 28.738 0.233 0.000 1.255 40 Q HN 0.717 nan 8.270 nan 0.000 0.486 41 F N 0.738 120.720 119.950 0.054 0.000 2.432 41 F HA 0.288 4.815 4.527 0.001 0.000 0.329 41 F C 1.701 177.508 175.800 0.011 0.000 1.076 41 F CA -0.891 57.141 58.000 0.053 0.000 1.018 41 F CB 1.929 40.924 39.000 -0.008 0.000 1.201 41 F HN 0.711 nan 8.300 nan 0.000 0.489 42 S N 1.009 116.822 115.700 0.188 0.000 2.382 42 S HA -0.055 4.416 4.470 0.001 0.000 0.228 42 S C 0.254 174.865 174.600 0.019 0.000 1.027 42 S CA 1.048 59.286 58.200 0.063 0.000 0.991 42 S CB -0.535 62.665 63.200 -0.000 0.000 0.823 42 S HN 0.790 nan 8.310 nan 0.000 0.469 43 N N -0.032 118.683 118.700 0.025 0.000 3.046 43 N HA 0.133 4.874 4.740 0.001 0.000 0.243 43 N C -1.373 174.164 175.510 0.044 0.000 1.452 43 N CA -0.654 52.360 53.050 -0.060 0.000 0.882 43 N CB 0.544 38.770 38.487 -0.435 0.000 1.425 43 N HN 0.432 nan 8.380 nan 0.000 0.517 44 H N -1.757 117.411 119.070 0.163 0.000 2.679 44 H HA 0.243 4.799 4.556 0.001 0.000 0.369 44 H C 1.426 176.817 175.328 0.106 0.000 1.178 44 H CA 0.533 56.636 56.048 0.090 0.000 1.419 44 H CB 0.382 30.162 29.762 0.029 0.000 1.458 44 H HN 0.719 nan 8.280 nan 0.000 0.605 45 T N -1.393 113.141 114.554 -0.035 0.000 2.977 45 T HA -0.166 4.184 4.350 0.001 0.000 0.271 45 T C 1.325 176.106 174.700 0.136 0.000 1.105 45 T CA 0.828 62.706 62.100 -0.371 0.000 1.116 45 T CB -0.233 68.104 68.868 -0.885 0.000 0.878 45 T HN 0.575 nan 8.240 nan 0.000 0.509 46 Q N -0.119 119.925 119.800 0.406 0.000 2.488 46 Q HA 0.095 4.436 4.340 0.001 0.000 0.211 46 Q C 1.276 177.474 176.000 0.331 0.000 0.967 46 Q CA 0.680 56.685 55.803 0.336 0.000 0.926 46 Q CB -0.448 28.438 28.738 0.247 0.000 0.992 46 Q HN 0.769 nan 8.270 nan 0.000 0.506 47 Y N -0.220 120.235 120.300 0.258 0.000 2.439 47 Y HA -0.055 4.495 4.550 0.001 0.000 0.292 47 Y C 1.805 177.801 175.900 0.160 0.000 1.130 47 Y CA 1.100 59.295 58.100 0.158 0.000 1.254 47 Y CB 0.173 38.672 38.460 0.065 0.000 1.000 47 Y HN 0.310 nan 8.280 nan 0.000 0.554 48 G N 0.198 109.253 108.800 0.425 0.000 2.175 48 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 48 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 48 G C -0.020 175.052 174.900 0.286 0.000 0.982 48 G CA 0.286 45.600 45.100 0.356 0.000 0.641 48 G HN 0.407 nan 8.290 nan 0.000 0.527 49 K N -1.301 119.320 120.400 0.369 0.000 2.543 49 K HA 0.656 4.976 4.320 0.001 0.000 0.255 49 K C -0.816 175.902 176.600 0.197 0.000 0.934 49 K CA -0.717 55.598 56.287 0.047 0.000 0.810 49 K CB 1.788 34.268 32.500 -0.034 0.000 1.315 49 K HN 1.075 nan 8.250 nan 0.000 0.433 50 W N -0.281 120.923 121.300 -0.160 0.000 3.057 50 W HA 0.508 5.168 4.660 0.001 0.000 0.328 50 W C -1.574 174.774 176.519 -0.285 0.000 1.232 50 W CA -0.599 56.604 57.345 -0.236 0.000 1.187 50 W CB 0.278 29.574 29.460 -0.273 0.000 1.417 50 W HN 0.837 nan 8.180 nan 0.000 0.569 51 T N -0.338 114.165 114.554 -0.086 0.000 2.883 51 T HA 0.955 5.306 4.350 0.001 0.000 0.284 51 T C 0.253 174.924 174.700 -0.049 0.000 1.041 51 T CA -0.354 61.659 62.100 -0.145 0.000 1.007 51 T CB 1.188 69.997 68.868 -0.099 0.000 1.220 51 T HN 2.472 nan 8.240 nan 0.000 0.552 57 P HA -0.222 nan 4.420 nan 0.000 0.216 57 P C 1.539 178.549 177.300 -0.483 0.000 1.150 57 P CA 2.117 64.938 63.100 -0.465 0.000 0.843 57 P CB 0.005 31.216 31.700 -0.815 0.000 0.787 58 S N -1.456 114.062 115.700 -0.303 0.000 2.399 58 S HA -0.265 4.205 4.470 0.001 0.000 0.231 58 S C 2.031 176.650 174.600 0.031 0.000 1.022 58 S CA 1.505 59.680 58.200 -0.042 0.000 0.983 58 S CB -1.597 61.620 63.200 0.029 0.000 0.803 58 S HN 0.254 nan 8.310 nan 0.000 0.480 59 H N 2.082 121.120 119.070 -0.053 0.000 2.387 59 H HA 0.080 4.637 4.556 0.001 0.000 0.299 59 H C 1.803 177.124 175.328 -0.010 0.000 1.090 59 H CA 1.865 57.898 56.048 -0.024 0.000 1.332 59 H CB -0.460 29.285 29.762 -0.028 0.000 1.386 59 H HN 0.398 nan 8.280 nan 0.000 0.516 60 L N -0.688 120.511 121.223 -0.039 0.000 1.989 60 L HA -0.188 4.153 4.340 0.001 0.000 0.211 60 L C 2.508 179.340 176.870 -0.062 0.000 1.071 60 L CA 1.833 56.636 54.840 -0.061 0.000 0.749 60 L CB -1.017 41.049 42.059 0.011 0.000 0.890 60 L HN 0.318 nan 8.230 nan 0.000 0.431 61 T N -0.532 114.035 114.554 0.022 0.000 2.759 61 T HA -0.188 4.162 4.350 0.001 0.000 0.269 61 T C 1.786 176.474 174.700 -0.021 0.000 1.042 61 T CA 1.547 63.672 62.100 0.043 0.000 1.140 61 T CB -0.187 68.772 68.868 0.151 0.000 0.864 61 T HN 0.408 nan 8.240 nan 0.000 0.455 62 E N 0.398 120.561 120.200 -0.061 0.000 2.072 62 E HA -0.056 4.294 4.350 0.001 0.000 0.191 62 E C 2.225 178.748 176.600 -0.129 0.000 0.985 62 E CA 0.688 57.039 56.400 -0.082 0.000 0.801 62 E CB -0.115 29.543 29.700 -0.069 0.000 0.750 62 E HN 0.307 nan 8.360 nan 0.000 0.452 63 I N 0.980 121.409 120.570 -0.234 0.000 2.151 63 I HA -0.251 3.920 4.170 0.001 0.000 0.243 63 I C 2.428 178.484 176.117 -0.101 0.000 1.080 63 I CA 1.200 62.376 61.300 -0.206 0.000 1.339 63 I CB -1.042 36.800 38.000 -0.263 0.000 1.039 63 I HN 0.032 nan 8.210 nan 0.000 0.409 64 V N 0.652 120.528 119.914 -0.063 0.000 2.332 64 V HA -0.273 3.848 4.120 0.001 0.000 0.248 64 V C 2.609 178.694 176.094 -0.015 0.000 1.055 64 V CA 1.530 63.823 62.300 -0.011 0.000 1.038 64 V CB -0.735 31.096 31.823 0.013 0.000 0.651 64 V HN 0.402 nan 8.190 nan 0.000 0.450 65 Q N 0.503 120.288 119.800 -0.025 0.000 2.135 65 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 65 Q C 2.404 178.387 176.000 -0.029 0.000 0.981 65 Q CA 1.905 57.696 55.803 -0.020 0.000 0.856 65 Q CB -1.246 27.480 28.738 -0.019 0.000 0.902 65 Q HN 0.668 nan 8.270 nan 0.000 0.425 66 G N 0.663 109.434 108.800 -0.048 0.000 2.418 66 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 66 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 66 G C 1.543 176.404 174.900 -0.065 0.000 1.158 66 G CA 0.672 45.739 45.100 -0.056 0.000 0.771 66 G HN 0.361 nan 8.290 nan 0.000 0.545 67 I N 1.251 121.776 120.570 -0.075 0.000 2.315 67 I HA -0.114 4.057 4.170 0.001 0.000 0.248 67 I C 3.207 179.297 176.117 -0.045 0.000 1.117 67 I CA 0.841 62.080 61.300 -0.102 0.000 1.404 67 I CB -0.143 37.785 38.000 -0.120 0.000 1.071 67 I HN 0.246 nan 8.210 nan 0.000 0.419 68 A N 0.759 123.575 122.820 -0.006 0.000 1.968 68 A HA -0.033 4.288 4.320 0.001 0.000 0.217 68 A C 2.528 180.120 177.584 0.012 0.000 1.169 68 A CA 1.459 53.510 52.037 0.023 0.000 0.638 68 A CB -0.603 18.413 19.000 0.028 0.000 0.812 68 A HN 0.401 nan 8.150 nan 0.000 0.446 69 A N 0.554 123.370 122.820 -0.007 0.000 2.015 69 A HA -0.014 4.306 4.320 0.001 0.000 0.219 69 A C 1.853 179.430 177.584 -0.011 0.000 1.163 69 A CA 1.332 53.364 52.037 -0.009 0.000 0.646 69 A CB -0.745 18.245 19.000 -0.017 0.000 0.806 69 A HN 0.960 nan 8.150 nan 0.000 0.448 70 I N -4.477 116.080 120.570 -0.022 0.000 3.810 70 I HA 0.264 4.435 4.170 0.001 0.000 0.322 70 I C 0.319 176.438 176.117 0.003 0.000 1.288 70 I CA 0.542 61.828 61.300 -0.023 0.000 1.143 70 I CB -0.266 37.703 38.000 -0.052 0.000 1.012 70 I HN 0.150 nan 8.210 nan 0.000 0.423 71 D N 2.125 122.544 120.400 0.032 0.000 2.746 71 D HA -0.165 4.475 4.640 0.001 0.000 0.236 71 D C 0.725 177.126 176.300 0.167 0.000 1.129 71 D CA 0.800 54.857 54.000 0.096 0.000 0.691 71 D CB -0.205 40.639 40.800 0.073 0.000 1.077 71 D HN 0.435 nan 8.370 nan 0.000 0.432 72 K N -0.421 120.027 120.400 0.080 0.000 2.402 72 K HA 0.183 4.503 4.320 0.001 0.000 0.203 72 K C 1.666 178.279 176.600 0.023 0.000 1.077 72 K CA -0.317 55.966 56.287 -0.006 0.000 1.051 72 K CB 0.149 32.571 32.500 -0.131 0.000 0.907 72 K HN 0.270 nan 8.250 nan 0.000 0.554 73 L N 2.528 123.825 121.223 0.124 0.000 2.191 73 L HA -0.157 4.183 4.340 0.001 0.000 0.212 73 L C 2.361 179.331 176.870 0.166 0.000 1.103 73 L CA 1.772 56.728 54.840 0.193 0.000 0.769 73 L CB -0.446 41.704 42.059 0.151 0.000 0.908 73 L HN 0.337 nan 8.230 nan 0.000 0.438 74 H N -2.515 116.626 119.070 0.118 0.000 2.546 74 H HA -0.025 4.532 4.556 0.001 0.000 0.277 74 H C 1.573 176.960 175.328 0.099 0.000 1.004 74 H CA 1.305 57.404 56.048 0.086 0.000 1.231 74 H CB -0.833 28.964 29.762 0.058 0.000 1.382 74 H HN 0.472 nan 8.280 nan 0.000 0.580 75 T N -1.843 112.465 114.554 -0.410 0.000 3.129 75 T HA 0.043 4.393 4.350 0.001 0.000 0.251 75 T C 0.890 175.566 174.700 -0.039 0.000 1.117 75 T CA -0.044 61.938 62.100 -0.197 0.000 1.034 75 T CB -1.249 67.533 68.868 -0.143 0.000 0.968 75 T HN 0.361 nan 8.240 nan 0.000 0.526 76 C N 2.566 121.836 119.300 -0.049 0.000 2.566 76 C HA 0.317 4.778 4.460 0.001 0.000 0.393 76 C C 1.230 176.094 174.990 -0.211 0.000 1.309 76 C CA -0.568 58.252 59.018 -0.331 0.000 1.801 76 C CB -0.647 26.946 27.740 -0.245 0.000 2.493 76 C HN 0.475 nan 8.230 nan 0.000 0.575 77 D N 3.080 123.327 120.400 -0.254 0.000 2.346 77 D HA 0.243 4.883 4.640 0.001 0.000 0.206 77 D C 0.494 176.733 176.300 -0.101 0.000 1.001 77 D CA 0.849 54.769 54.000 -0.133 0.000 0.871 77 D CB 0.568 41.297 40.800 -0.120 0.000 0.943 77 D HN 0.783 nan 8.370 nan 0.000 0.518 78 A N 0.019 122.750 122.820 -0.149 0.000 2.599 78 A HA 0.482 4.802 4.320 0.001 0.000 0.294 78 A C -1.416 176.134 177.584 -0.057 0.000 1.055 78 A CA -0.589 51.416 52.037 -0.053 0.000 0.683 78 A CB 1.323 20.311 19.000 -0.021 0.000 1.278 78 A HN -0.114 nan 8.150 nan 0.000 0.412 79 V N 1.527 121.482 119.914 0.070 0.000 2.459 79 V HA 0.658 4.778 4.120 0.001 0.000 0.295 79 V C -0.664 175.585 176.094 0.259 0.000 1.029 79 V CA -0.435 61.930 62.300 0.107 0.000 0.874 79 V CB 1.289 33.152 31.823 0.066 0.000 0.985 79 V HN 0.909 nan 8.190 nan 0.000 0.438 80 L N 5.562 126.889 121.223 0.173 0.000 2.356 80 L HA 0.855 5.195 4.340 0.001 0.000 0.277 80 L C -0.019 176.974 176.870 0.205 0.000 0.996 80 L CA 0.363 55.310 54.840 0.179 0.000 0.822 80 L CB 1.990 44.035 42.059 -0.023 0.000 1.256 80 L HN 0.798 nan 8.230 nan 0.000 0.413 81 S N 2.515 118.398 115.700 0.305 0.000 2.632 81 S HA 1.012 5.483 4.470 0.001 0.000 0.289 81 S C -0.286 174.444 174.600 0.217 0.000 1.115 81 S CA -0.017 58.340 58.200 0.263 0.000 0.889 81 S CB 1.864 65.277 63.200 0.355 0.000 1.116 81 S HN 0.960 nan 8.310 nan 0.000 0.486 82 G N 0.108 109.017 108.800 0.181 0.000 3.481 82 G HA2 0.306 4.267 3.960 0.001 0.000 0.180 82 G HA3 0.306 4.267 3.960 0.001 0.000 0.180 82 G C -1.122 173.883 174.900 0.175 0.000 1.345 82 G CA -0.539 44.656 45.100 0.159 0.000 1.104 82 G HN 0.788 nan 8.290 nan 0.000 0.749 83 Y N 1.718 122.054 120.300 0.060 0.000 2.632 83 Y HA 0.538 5.089 4.550 0.001 0.000 0.329 83 Y C -0.157 175.779 175.900 0.059 0.000 1.174 83 Y CA 0.149 58.282 58.100 0.055 0.000 1.469 83 Y CB 0.252 38.714 38.460 0.003 0.000 1.242 83 Y HN 0.170 nan 8.280 nan 0.000 0.540 84 L N 5.961 126.821 121.223 -0.605 0.000 2.346 84 L HA 0.415 4.755 4.340 0.001 0.000 0.276 84 L C 1.097 177.553 176.870 -0.690 0.000 1.006 84 L CA -0.248 54.324 54.840 -0.446 0.000 0.817 84 L CB 2.043 43.938 42.059 -0.275 0.000 1.272 84 L HN 0.899 nan 8.230 nan 0.000 0.421 85 G N 0.687 109.309 108.800 -0.295 0.000 2.595 85 G HA2 0.083 4.043 3.960 0.001 0.000 0.213 85 G HA3 0.083 4.043 3.960 0.001 0.000 0.213 85 G C 0.342 175.185 174.900 -0.094 0.000 1.141 85 G CA 0.697 45.733 45.100 -0.107 0.000 0.806 85 G HN 0.580 nan 8.290 nan 0.000 0.530 86 S N -2.395 113.218 115.700 -0.145 0.000 2.596 86 S HA 0.646 5.116 4.470 0.001 0.000 0.270 86 S C 0.644 175.120 174.600 -0.208 0.000 1.155 86 S CA 0.213 58.341 58.200 -0.121 0.000 0.827 86 S CB 1.423 64.579 63.200 -0.073 0.000 1.130 86 S HN 0.525 nan 8.310 nan 0.000 0.467 87 A N 0.455 123.182 122.820 -0.156 0.000 2.014 87 A HA 0.082 4.402 4.320 0.001 0.000 0.218 87 A C 1.865 179.313 177.584 -0.227 0.000 1.163 87 A CA 1.438 53.347 52.037 -0.213 0.000 0.652 87 A CB -0.915 18.085 19.000 0.001 0.000 0.808 87 A HN 0.962 nan 8.150 nan 0.000 0.449 88 E N -0.267 119.869 120.200 -0.107 0.000 2.110 88 E HA -0.272 4.079 4.350 0.001 0.000 0.193 88 E C 2.125 178.699 176.600 -0.042 0.000 0.988 88 E CA 1.335 57.719 56.400 -0.027 0.000 0.804 88 E CB -0.147 29.552 29.700 -0.002 0.000 0.745 88 E HN 0.778 nan 8.360 nan 0.000 0.458 89 Q N -0.216 119.487 119.800 -0.161 0.000 2.020 89 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 89 Q C 2.158 178.017 176.000 -0.236 0.000 0.982 89 Q CA 1.816 57.512 55.803 -0.178 0.000 0.838 89 Q CB -0.411 28.221 28.738 -0.177 0.000 0.899 89 Q HN 0.364 nan 8.270 nan 0.000 0.423 90 G N 0.327 108.805 108.800 -0.536 0.000 2.469 90 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 90 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 90 G C 1.246 175.857 174.900 -0.481 0.000 1.150 90 G CA 1.138 45.679 45.100 -0.931 0.000 0.763 90 G HN 0.400 nan 8.290 nan 0.000 0.561 91 E N -0.036 119.991 120.200 -0.288 0.000 2.153 91 E HA -0.086 4.264 4.350 0.001 0.000 0.194 91 E C 2.180 178.751 176.600 -0.049 0.000 0.988 91 E CA 0.797 57.181 56.400 -0.027 0.000 0.811 91 E CB -0.273 29.414 29.700 -0.021 0.000 0.746 91 E HN 0.650 nan 8.360 nan 0.000 0.466 92 H N -0.818 118.189 119.070 -0.106 0.000 2.428 92 H HA -0.012 4.545 4.556 0.001 0.000 0.296 92 H C 2.080 177.362 175.328 -0.077 0.000 1.062 92 H CA 1.284 57.287 56.048 -0.076 0.000 1.350 92 H CB 0.164 29.887 29.762 -0.066 0.000 1.403 92 H HN 0.238 nan 8.280 nan 0.000 0.533 93 I N 0.856 121.437 120.570 0.018 0.000 2.315 93 I HA -0.243 3.927 4.170 0.001 0.000 0.248 93 I C 2.211 178.263 176.117 -0.108 0.000 1.117 93 I CA 0.828 62.103 61.300 -0.041 0.000 1.404 93 I CB -0.088 37.890 38.000 -0.038 0.000 1.071 93 I HN 0.165 nan 8.210 nan 0.000 0.419 94 L N 0.166 121.356 121.223 -0.056 0.000 2.217 94 L HA -0.048 4.292 4.340 0.001 0.000 0.211 94 L C 2.640 179.458 176.870 -0.086 0.000 1.107 94 L CA 1.149 55.942 54.840 -0.078 0.000 0.783 94 L CB -1.095 40.997 42.059 0.054 0.000 0.919 94 L HN 0.291 nan 8.230 nan 0.000 0.442 95 G N 0.698 109.449 108.800 -0.083 0.000 2.402 95 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 95 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 95 G C 1.602 176.462 174.900 -0.068 0.000 1.162 95 G CA 0.507 45.553 45.100 -0.091 0.000 0.777 95 G HN 0.256 nan 8.290 nan 0.000 0.539 96 I N 0.383 120.917 120.570 -0.059 0.000 2.226 96 I HA -0.152 4.018 4.170 0.001 0.000 0.245 96 I C 2.762 178.843 176.117 -0.059 0.000 1.100 96 I CA 0.399 61.674 61.300 -0.041 0.000 1.374 96 I CB -0.219 37.767 38.000 -0.023 0.000 1.057 96 I HN 0.020 nan 8.210 nan 0.000 0.413 97 V N 0.876 120.717 119.914 -0.122 0.000 2.287 97 V HA -0.296 3.824 4.120 0.001 0.000 0.248 97 V C 2.578 178.634 176.094 -0.063 0.000 1.053 97 V CA 1.927 64.143 62.300 -0.141 0.000 1.027 97 V CB -0.737 30.901 31.823 -0.308 0.000 0.646 97 V HN 0.373 nan 8.190 nan 0.000 0.447 98 R N -0.444 120.023 120.500 -0.056 0.000 2.081 98 R HA -0.233 4.107 4.340 0.001 0.000 0.235 98 R C 2.440 178.733 176.300 -0.012 0.000 1.131 98 R CA 1.921 58.005 56.100 -0.026 0.000 0.960 98 R CB -0.364 29.918 30.300 -0.030 0.000 0.856 98 R HN 0.599 nan 8.270 nan 0.000 0.436 99 Q N 0.541 120.332 119.800 -0.015 0.000 2.084 99 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 99 Q C 1.999 178.012 176.000 0.021 0.000 0.978 99 Q CA 1.469 57.274 55.803 0.003 0.000 0.844 99 Q CB 0.163 28.902 28.738 0.002 0.000 0.898 99 Q HN 0.164 nan 8.270 nan 0.000 0.426 100 V N 1.164 121.090 119.914 0.019 0.000 2.295 100 V HA -0.263 3.858 4.120 0.001 0.000 0.246 100 V C 2.227 178.342 176.094 0.035 0.000 1.049 100 V CA 2.005 64.326 62.300 0.035 0.000 1.024 100 V CB -0.473 31.361 31.823 0.019 0.000 0.648 100 V HN 0.337 nan 8.190 nan 0.000 0.447 101 K N -0.019 120.395 120.400 0.022 0.000 2.097 101 K HA -0.150 4.170 4.320 0.001 0.000 0.206 101 K C 2.272 178.890 176.600 0.029 0.000 1.049 101 K CA 1.446 57.749 56.287 0.027 0.000 0.933 101 K CB -0.371 32.142 32.500 0.023 0.000 0.717 101 K HN 0.488 nan 8.250 nan 0.000 0.442 102 A N 1.320 124.155 122.820 0.026 0.000 1.930 102 A HA -0.095 4.226 4.320 0.001 0.000 0.217 102 A C 2.310 179.916 177.584 0.038 0.000 1.175 102 A CA 1.819 53.872 52.037 0.026 0.000 0.627 102 A CB -0.475 18.536 19.000 0.018 0.000 0.815 102 A HN 0.336 nan 8.150 nan 0.000 0.443 103 A N -0.877 121.976 122.820 0.055 0.000 1.970 103 A HA 0.040 4.361 4.320 0.001 0.000 0.216 103 A C 1.044 178.692 177.584 0.107 0.000 1.170 103 A CA 1.433 53.523 52.037 0.087 0.000 0.645 103 A CB -0.190 18.881 19.000 0.119 0.000 0.816 103 A HN 0.521 nan 8.150 nan 0.000 0.447 104 N N -1.295 117.455 118.700 0.084 0.000 2.607 104 N HA 0.325 5.066 4.740 0.001 0.000 0.271 104 N C -2.818 172.721 175.510 0.048 0.000 1.142 104 N CA -1.921 51.175 53.050 0.077 0.000 0.810 104 N CB 1.474 40.007 38.487 0.077 0.000 1.306 104 N HN -0.185 nan 8.380 nan 0.000 0.536 105 P HA -0.059 nan 4.420 nan 0.000 0.228 105 P C 0.760 178.078 177.300 0.030 0.000 1.151 105 P CA 0.905 64.024 63.100 0.032 0.000 0.770 105 P CB 0.428 32.145 31.700 0.027 0.000 0.786 106 Q N -0.795 119.023 119.800 0.030 0.000 2.432 106 Q HA 0.160 4.500 4.340 0.001 0.000 0.205 106 Q C 0.956 176.969 176.000 0.022 0.000 0.945 106 Q CA 0.063 55.880 55.803 0.024 0.000 0.924 106 Q CB -0.470 28.281 28.738 0.022 0.000 1.016 106 Q HN 0.162 nan 8.270 nan 0.000 0.503 107 A N 1.914 124.748 122.820 0.023 0.000 2.483 107 A HA 0.202 4.522 4.320 0.001 0.000 0.238 107 A C 0.205 177.815 177.584 0.043 0.000 1.070 107 A CA 0.181 52.230 52.037 0.019 0.000 0.770 107 A CB 0.372 19.378 19.000 0.010 0.000 1.008 107 A HN -0.111 nan 8.150 nan 0.000 0.497 108 K N 0.630 121.064 120.400 0.056 0.000 2.259 108 K HA 0.357 4.678 4.320 0.001 0.000 0.249 108 K C -1.519 175.191 176.600 0.184 0.000 0.942 108 K CA -0.504 55.841 56.287 0.097 0.000 0.816 108 K CB 1.831 34.373 32.500 0.071 0.000 1.155 108 K HN 0.644 nan 8.250 nan 0.000 0.428 109 Y N 2.425 122.753 120.300 0.046 0.000 2.342 109 Y HA 0.370 4.920 4.550 0.001 0.000 0.338 109 Y C -1.411 174.557 175.900 0.113 0.000 0.965 109 Y CA -1.927 56.220 58.100 0.077 0.000 1.159 109 Y CB 0.430 38.930 38.460 0.066 0.000 1.157 109 Y HN 0.468 nan 8.280 nan 0.000 0.486 110 F N 7.638 127.538 119.950 -0.084 0.000 2.334 110 F HA 0.429 4.956 4.527 0.001 0.000 0.367 110 F C -0.796 174.757 175.800 -0.412 0.000 1.115 110 F CA -1.325 56.537 58.000 -0.231 0.000 1.116 110 F CB 0.151 39.097 39.000 -0.090 0.000 1.230 110 F HN 0.650 nan 8.300 nan 0.000 0.484 111 C N 7.093 126.101 119.300 -0.486 0.000 2.273 111 C HA 0.430 4.891 4.460 0.001 0.000 0.328 111 C C -0.475 174.487 174.990 -0.046 0.000 1.275 111 C CA -0.619 58.218 59.018 -0.302 0.000 1.704 111 C CB -0.374 27.076 27.740 -0.484 0.000 2.326 111 C HN 0.799 nan 8.230 nan 0.000 0.517 112 D N 7.627 128.123 120.400 0.161 0.000 2.443 112 D HA 0.315 4.955 4.640 0.001 0.000 0.221 112 D C -2.070 174.206 176.300 -0.041 0.000 1.097 112 D CA -1.992 52.084 54.000 0.126 0.000 0.865 112 D CB 1.476 42.400 40.800 0.206 0.000 1.034 112 D HN 0.478 nan 8.370 nan 0.000 0.511 113 P HA 0.039 nan 4.420 nan 0.000 0.226 113 P C 0.383 177.425 177.300 -0.431 0.000 1.783 113 P CA -0.295 62.428 63.100 -0.629 0.000 0.980 113 P CB 0.109 31.518 31.700 -0.484 0.000 1.967 117 H N -0.362 118.745 119.070 0.060 0.000 2.616 117 H HA 0.826 5.383 4.556 0.001 0.000 0.353 117 H C -1.697 173.662 175.328 0.052 0.000 1.170 117 H CA -1.294 54.795 56.048 0.069 0.000 1.212 117 H CB 1.772 31.578 29.762 0.074 0.000 1.653 117 H HN 0.490 nan 8.280 nan 0.000 0.537 118 P HA 0.027 nan 4.420 nan 0.000 0.230 118 P C 0.917 178.237 177.300 0.033 0.000 1.158 118 P CA 2.010 65.123 63.100 0.022 0.000 0.769 118 P CB 0.275 31.972 31.700 -0.004 0.000 0.807 119 E N 1.030 121.261 120.200 0.052 0.000 2.444 119 E HA 0.053 4.403 4.350 0.001 0.000 0.203 119 E C 1.772 178.400 176.600 0.046 0.000 0.847 119 E CA 0.233 56.662 56.400 0.049 0.000 1.142 119 E CB -0.619 29.117 29.700 0.060 0.000 1.125 119 E HN 0.288 nan 8.360 nan 0.000 0.521 120 K N 0.132 120.563 120.400 0.052 0.000 2.439 120 K HA 0.326 4.646 4.320 0.001 0.000 0.197 120 K C 1.381 178.012 176.600 0.052 0.000 1.041 120 K CA 0.277 56.596 56.287 0.053 0.000 0.970 120 K CB 0.226 32.760 32.500 0.057 0.000 0.773 120 K HN 0.568 nan 8.250 nan 0.000 0.479 121 G N 1.415 110.244 108.800 0.047 0.000 2.598 121 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 121 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 121 G C -0.107 174.826 174.900 0.054 0.000 1.302 121 G CA -0.513 44.613 45.100 0.044 0.000 0.903 121 G HN 0.323 nan 8.290 nan 0.000 0.575 122 C N 0.400 119.733 119.300 0.055 0.000 2.437 122 C HA 0.341 4.802 4.460 0.001 0.000 0.399 122 C C 2.154 177.196 174.990 0.087 0.000 1.478 122 C CA 1.312 60.370 59.018 0.068 0.000 1.538 122 C CB -1.793 25.984 27.740 0.062 0.000 2.506 122 C HN 0.959 nan 8.230 nan 0.000 0.603 123 I N 2.471 123.108 120.570 0.111 0.000 4.338 123 I HA 0.305 4.475 4.170 0.001 0.000 0.329 123 I C 0.146 176.396 176.117 0.223 0.000 1.378 123 I CA -0.089 61.299 61.300 0.147 0.000 1.170 123 I CB -0.354 37.729 38.000 0.137 0.000 1.206 123 I HN 0.381 nan 8.210 nan 0.000 0.432 124 V N -0.642 119.374 119.914 0.170 0.000 2.881 124 V HA 0.939 5.059 4.120 0.001 0.000 0.316 124 V C 0.699 176.850 176.094 0.096 0.000 1.070 124 V CA -0.579 61.801 62.300 0.134 0.000 0.976 124 V CB 1.196 33.031 31.823 0.019 0.000 1.038 124 V HN 0.178 nan 8.190 nan 0.000 0.446 125 A N 2.536 125.397 122.820 0.068 0.000 2.386 125 A HA 0.654 4.975 4.320 0.001 0.000 0.246 125 A C -2.249 175.364 177.584 0.048 0.000 1.089 125 A CA -1.133 50.944 52.037 0.066 0.000 0.790 125 A CB -0.875 18.161 19.000 0.059 0.000 1.042 125 A HN 0.860 nan 8.150 nan 0.000 0.497 126 P HA 0.326 nan 4.420 nan 0.000 0.267 126 P C 0.944 178.270 177.300 0.043 0.000 1.205 126 P CA 1.503 64.633 63.100 0.049 0.000 0.765 126 P CB 0.791 32.520 31.700 0.047 0.000 0.828 127 G N 1.179 110.011 108.800 0.053 0.000 2.397 127 G HA2 -0.302 3.658 3.960 0.001 0.000 0.211 127 G HA3 -0.302 3.658 3.960 0.001 0.000 0.211 127 G C 1.023 175.970 174.900 0.077 0.000 1.077 127 G CA 0.163 45.300 45.100 0.061 0.000 0.649 127 G HN 0.360 nan 8.290 nan 0.000 0.511 128 V N 1.955 121.895 119.914 0.042 0.000 2.255 128 V HA 0.023 4.143 4.120 0.001 0.000 0.247 128 V C 3.351 179.534 176.094 0.149 0.000 1.051 128 V CA 3.292 65.613 62.300 0.035 0.000 1.018 128 V CB -1.281 30.534 31.823 -0.014 0.000 0.641 128 V HN 1.084 nan 8.190 nan 0.000 0.445 129 A N 0.013 122.928 122.820 0.158 0.000 1.908 129 A HA -0.256 4.065 4.320 0.001 0.000 0.218 129 A C 2.090 179.758 177.584 0.139 0.000 1.181 129 A CA 2.125 54.272 52.037 0.184 0.000 0.627 129 A CB -0.560 18.509 19.000 0.114 0.000 0.818 129 A HN 0.587 nan 8.150 nan 0.000 0.445 130 E N -0.802 119.458 120.200 0.100 0.000 2.110 130 E HA -0.140 4.211 4.350 0.001 0.000 0.193 130 E C 1.588 178.217 176.600 0.049 0.000 0.988 130 E CA 1.236 57.672 56.400 0.060 0.000 0.804 130 E CB -0.559 29.177 29.700 0.060 0.000 0.745 130 E HN 0.713 nan 8.360 nan 0.000 0.458 131 F N 0.935 120.871 119.950 -0.022 0.000 2.095 131 F HA -0.255 4.273 4.527 0.001 0.000 0.298 131 F C 1.953 177.725 175.800 -0.047 0.000 1.104 131 F CA 2.053 60.033 58.000 -0.032 0.000 1.232 131 F CB -0.415 38.499 39.000 -0.144 0.000 0.987 131 F HN 0.095 nan 8.300 nan 0.000 0.475 132 H N -0.901 118.140 119.070 -0.047 0.000 2.389 132 H HA -0.105 4.452 4.556 0.001 0.000 0.299 132 H C 2.327 177.534 175.328 -0.201 0.000 1.081 132 H CA 1.688 57.643 56.048 -0.154 0.000 1.345 132 H CB -0.463 29.331 29.762 0.054 0.000 1.393 132 H HN 0.197 nan 8.280 nan 0.000 0.520 133 V N 0.622 120.523 119.914 -0.020 0.000 2.233 133 V HA -0.283 3.838 4.120 0.001 0.000 0.247 133 V C 2.431 178.424 176.094 -0.169 0.000 1.050 133 V CA 2.276 64.533 62.300 -0.071 0.000 1.010 133 V CB -0.357 31.436 31.823 -0.049 0.000 0.637 133 V HN 0.262 nan 8.190 nan 0.000 0.444 134 R N -1.272 119.067 120.500 -0.269 0.000 2.093 134 R HA -0.038 4.302 4.340 0.001 0.000 0.224 134 R C 2.051 177.958 176.300 -0.655 0.000 1.101 134 R CA 1.723 57.553 56.100 -0.450 0.000 0.979 134 R CB -0.180 29.803 30.300 -0.528 0.000 0.877 134 R HN 0.742 nan 8.270 nan 0.000 0.441 135 H N -2.825 116.003 119.070 -0.404 0.000 2.521 135 H HA 0.322 4.878 4.556 0.001 0.000 0.267 135 H C 1.663 176.709 175.328 -0.470 0.000 0.963 135 H CA 0.336 56.113 56.048 -0.452 0.000 1.175 135 H CB 0.121 29.568 29.762 -0.526 0.000 1.450 135 H HN 0.314 nan 8.280 nan 0.000 0.472 136 G N 1.455 109.861 108.800 -0.657 0.000 2.459 136 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 136 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 136 G C 1.653 176.570 174.900 0.028 0.000 1.183 136 G CA 1.159 46.176 45.100 -0.138 0.000 0.776 136 G HN 0.225 nan 8.290 nan 0.000 0.552 137 L N 2.301 123.496 121.223 -0.047 0.000 1.971 137 L HA -0.029 4.312 4.340 0.001 0.000 0.215 137 L C 0.183 177.034 176.870 -0.033 0.000 1.072 137 L CA 2.510 57.320 54.840 -0.049 0.000 0.758 137 L CB -1.221 40.798 42.059 -0.068 0.000 0.889 137 L HN 0.164 nan 8.230 nan 0.000 0.433 138 P HA -0.119 nan 4.420 nan 0.000 0.220 138 P C 1.277 178.600 177.300 0.038 0.000 1.148 138 P CA 1.990 65.085 63.100 -0.008 0.000 0.803 138 P CB -0.242 31.447 31.700 -0.018 0.000 0.782 139 A N 0.183 123.057 122.820 0.090 0.000 2.016 139 A HA 0.042 4.363 4.320 0.001 0.000 0.217 139 A C 1.429 179.175 177.584 0.270 0.000 1.162 139 A CA 0.600 52.742 52.037 0.176 0.000 0.662 139 A CB -1.071 18.068 19.000 0.233 0.000 0.812 139 A HN 0.380 nan 8.150 nan 0.000 0.450 140 S N -0.326 115.471 115.700 0.161 0.000 2.585 140 S HA 0.249 4.720 4.470 0.001 0.000 0.273 140 S C 0.027 174.602 174.600 -0.042 0.000 1.339 140 S CA -0.022 58.155 58.200 -0.037 0.000 1.028 140 S CB 1.025 64.048 63.200 -0.295 0.000 0.906 140 S HN 0.335 nan 8.310 nan 0.000 0.528 141 D N 0.456 120.806 120.400 -0.083 0.000 2.431 141 D HA 0.297 4.938 4.640 0.001 0.000 0.227 141 D C -0.029 176.181 176.300 -0.150 0.000 1.030 141 D CA 0.675 54.637 54.000 -0.065 0.000 0.897 141 D CB 0.358 41.158 40.800 0.001 0.000 1.058 141 D HN 0.517 nan 8.370 nan 0.000 0.500 142 I N 1.171 121.570 120.570 -0.284 0.000 2.569 142 I HA 0.380 4.550 4.170 0.001 0.000 0.290 142 I C -0.950 174.743 176.117 -0.706 0.000 1.088 142 I CA -0.663 60.355 61.300 -0.469 0.000 1.047 142 I CB 3.203 40.877 38.000 -0.544 0.000 1.237 142 I HN -0.241 nan 8.210 nan 0.000 0.421 143 I N 4.549 124.771 120.570 -0.581 0.000 2.730 143 I HA 0.794 4.965 4.170 0.001 0.000 0.298 143 I C -0.726 175.152 176.117 -0.399 0.000 1.089 143 I CA -0.389 60.621 61.300 -0.483 0.000 1.041 143 I CB 2.094 39.921 38.000 -0.289 0.000 1.235 143 I HN 0.688 nan 8.210 nan 0.000 0.423 144 A N 8.076 130.735 122.820 -0.268 0.000 3.355 144 A HA 0.541 4.862 4.320 0.001 0.000 0.290 144 A C -2.814 174.744 177.584 -0.043 0.000 0.973 144 A CA -1.180 50.795 52.037 -0.103 0.000 0.933 144 A CB -0.189 18.856 19.000 0.075 0.000 1.138 144 A HN 0.384 nan 8.150 nan 0.000 0.490 145 P HA 0.198 nan 4.420 nan 0.000 0.277 145 P C -0.382 176.898 177.300 -0.035 0.000 1.240 145 P CA -0.144 62.917 63.100 -0.065 0.000 0.798 145 P CB 1.227 32.871 31.700 -0.093 0.000 0.979 146 N N 2.272 120.962 118.700 -0.016 0.000 2.374 146 N HA 0.024 4.764 4.740 0.001 0.000 0.284 146 N C 1.156 176.623 175.510 -0.071 0.000 1.280 146 N CA -0.565 52.480 53.050 -0.008 0.000 0.963 146 N CB -0.944 37.572 38.487 0.047 0.000 1.141 146 N HN 0.202 nan 8.380 nan 0.000 0.565 147 L N -0.228 120.920 121.223 -0.125 0.000 2.042 147 L HA -0.118 4.222 4.340 0.001 0.000 0.210 147 L C 2.015 178.819 176.870 -0.109 0.000 1.076 147 L CA 1.638 56.392 54.840 -0.143 0.000 0.749 147 L CB -0.719 41.221 42.059 -0.200 0.000 0.893 147 L HN 0.603 nan 8.230 nan 0.000 0.432 148 V N -3.326 116.537 119.914 -0.085 0.000 2.427 148 V HA -0.189 3.932 4.120 0.001 0.000 0.248 148 V C 2.215 178.275 176.094 -0.057 0.000 1.051 148 V CA 1.757 64.021 62.300 -0.060 0.000 1.048 148 V CB -0.983 30.821 31.823 -0.032 0.000 0.666 148 V HN 0.518 nan 8.190 nan 0.000 0.456 149 E N 0.474 120.642 120.200 -0.054 0.000 2.106 149 E HA -0.108 4.242 4.350 0.001 0.000 0.192 149 E C 1.991 178.540 176.600 -0.085 0.000 0.984 149 E CA 1.420 57.783 56.400 -0.062 0.000 0.806 149 E CB -0.284 29.375 29.700 -0.067 0.000 0.750 149 E HN 0.574 nan 8.360 nan 0.000 0.458 150 L N 1.493 122.657 121.223 -0.098 0.000 2.017 150 L HA -0.189 4.152 4.340 0.001 0.000 0.208 150 L C 1.813 178.588 176.870 -0.158 0.000 1.073 150 L CA 1.861 56.627 54.840 -0.122 0.000 0.745 150 L CB -0.218 41.768 42.059 -0.122 0.000 0.894 150 L HN 0.052 nan 8.230 nan 0.000 0.432 151 E N -0.427 119.682 120.200 -0.151 0.000 2.085 151 E HA -0.239 4.111 4.350 0.001 0.000 0.194 151 E C 2.239 178.753 176.600 -0.144 0.000 0.994 151 E CA 1.766 58.060 56.400 -0.177 0.000 0.801 151 E CB -0.229 29.399 29.700 -0.120 0.000 0.743 151 E HN 0.583 nan 8.360 nan 0.000 0.453 152 I N 0.864 121.379 120.570 -0.092 0.000 2.202 152 I HA -0.274 3.896 4.170 0.001 0.000 0.242 152 I C 2.333 178.411 176.117 -0.065 0.000 1.091 152 I CA 0.938 62.203 61.300 -0.058 0.000 1.368 152 I CB -0.196 37.788 38.000 -0.027 0.000 1.058 152 I HN 0.100 nan 8.210 nan 0.000 0.410 153 L N 0.609 121.785 121.223 -0.079 0.000 2.046 153 L HA -0.236 4.105 4.340 0.001 0.000 0.208 153 L C 2.754 179.569 176.870 -0.091 0.000 1.077 153 L CA 1.439 56.232 54.840 -0.078 0.000 0.747 153 L CB -0.733 41.275 42.059 -0.086 0.000 0.896 153 L HN 0.566 nan 8.230 nan 0.000 0.432 154 C N -1.745 117.468 119.300 -0.145 0.000 2.594 154 C HA 0.160 4.621 4.460 0.001 0.000 0.265 154 C C 1.094 176.020 174.990 -0.106 0.000 1.351 154 C CA -0.511 58.410 59.018 -0.162 0.000 1.744 154 C CB -0.859 26.688 27.740 -0.322 0.000 1.890 154 C HN 0.636 nan 8.230 nan 0.000 0.551 155 E N 0.508 120.645 120.200 -0.105 0.000 2.442 155 E HA -0.211 4.139 4.350 0.001 0.000 0.256 155 E C 0.077 176.719 176.600 0.070 0.000 1.095 155 E CA 1.129 57.519 56.400 -0.016 0.000 0.747 155 E CB -2.030 27.684 29.700 0.023 0.000 1.310 155 E HN 1.078 nan 8.360 nan 0.000 0.396 156 H N -3.515 115.540 119.070 -0.026 0.000 2.876 156 H HA 0.723 5.280 4.556 0.001 0.000 0.284 156 H C -0.874 174.437 175.328 -0.029 0.000 1.445 156 H CA -0.553 55.480 56.048 -0.025 0.000 1.141 156 H CB 0.392 30.138 29.762 -0.026 0.000 1.816 156 H HN 0.090 nan 8.280 nan 0.000 0.511 157 A N 0.605 123.523 122.820 0.164 0.000 2.322 157 A HA 0.601 4.922 4.320 0.001 0.000 0.269 157 A C -0.629 177.020 177.584 0.108 0.000 1.094 157 A CA -0.335 51.743 52.037 0.069 0.000 0.807 157 A CB 0.597 19.629 19.000 0.054 0.000 1.047 157 A HN 0.557 nan 8.150 nan 0.000 0.487 158 V N 2.976 122.886 119.914 -0.006 0.000 2.482 158 V HA 0.287 4.407 4.120 0.001 0.000 0.295 158 V C -0.192 175.880 176.094 -0.037 0.000 1.026 158 V CA -0.662 61.626 62.300 -0.021 0.000 0.856 158 V CB 1.538 33.311 31.823 -0.084 0.000 1.001 158 V HN 1.009 nan 8.190 nan 0.000 0.424 159 N N 3.129 121.813 118.700 -0.028 0.000 2.332 159 N HA 0.109 4.849 4.740 0.001 0.000 0.190 159 N C 0.136 175.612 175.510 -0.056 0.000 1.117 159 N CA 0.142 53.169 53.050 -0.039 0.000 0.883 159 N CB 0.817 39.291 38.487 -0.021 0.000 1.089 159 N HN 0.800 nan 8.380 nan 0.000 0.480 160 N N -1.401 117.258 118.700 -0.069 0.000 2.902 160 N HA 0.217 4.957 4.740 0.001 0.000 0.268 160 N C 0.707 176.119 175.510 -0.164 0.000 1.450 160 N CA -0.752 52.236 53.050 -0.103 0.000 0.819 160 N CB 0.914 39.361 38.487 -0.067 0.000 1.540 160 N HN -0.358 nan 8.380 nan 0.000 0.545 161 V N 0.406 120.146 119.914 -0.290 0.000 2.295 161 V HA -0.228 3.892 4.120 0.001 0.000 0.246 161 V C 2.153 178.112 176.094 -0.224 0.000 1.049 161 V CA 2.313 64.374 62.300 -0.399 0.000 1.024 161 V CB -0.873 30.359 31.823 -0.986 0.000 0.648 161 V HN 0.779 nan 8.190 nan 0.000 0.447 162 E N 1.642 121.750 120.200 -0.154 0.000 2.118 162 E HA -0.282 4.068 4.350 0.001 0.000 0.195 162 E C 1.926 178.492 176.600 -0.057 0.000 0.992 162 E CA 1.765 58.118 56.400 -0.077 0.000 0.804 162 E CB -0.628 29.049 29.700 -0.038 0.000 0.741 162 E HN 0.913 nan 8.360 nan 0.000 0.458 163 E N 0.940 121.108 120.200 -0.053 0.000 2.478 163 E HA 0.198 4.549 4.350 0.001 0.000 0.194 163 E C 1.804 178.389 176.600 -0.026 0.000 1.045 163 E CA 0.559 56.948 56.400 -0.018 0.000 0.868 163 E CB 0.109 29.815 29.700 0.011 0.000 0.885 163 E HN 0.189 nan 8.360 nan 0.000 0.505 164 A N 1.512 124.290 122.820 -0.069 0.000 1.897 164 A HA -0.012 4.308 4.320 0.001 0.000 0.215 164 A C 2.397 179.947 177.584 -0.058 0.000 1.181 164 A CA 1.006 52.997 52.037 -0.077 0.000 0.620 164 A CB -0.575 18.361 19.000 -0.106 0.000 0.821 164 A HN 0.153 nan 8.150 nan 0.000 0.443 165 V N 0.412 120.292 119.914 -0.057 0.000 2.261 165 V HA -0.283 3.838 4.120 0.001 0.000 0.246 165 V C 2.580 178.660 176.094 -0.023 0.000 1.047 165 V CA 2.027 64.304 62.300 -0.038 0.000 1.015 165 V CB -0.968 30.831 31.823 -0.040 0.000 0.642 165 V HN 0.560 nan 8.190 nan 0.000 0.446 166 L N 0.275 121.489 121.223 -0.016 0.000 1.990 166 L HA -0.236 4.104 4.340 0.001 0.000 0.213 166 L C 2.786 179.668 176.870 0.019 0.000 1.072 166 L CA 1.896 56.738 54.840 0.004 0.000 0.755 166 L CB -0.926 41.141 42.059 0.013 0.000 0.889 166 L HN 0.373 nan 8.230 nan 0.000 0.432 167 A N -0.138 122.697 122.820 0.025 0.000 1.940 167 A HA -0.225 4.096 4.320 0.001 0.000 0.219 167 A C 2.508 180.073 177.584 -0.030 0.000 1.176 167 A CA 1.940 53.980 52.037 0.005 0.000 0.631 167 A CB -0.780 18.175 19.000 -0.075 0.000 0.814 167 A HN 0.451 nan 8.150 nan 0.000 0.446 168 A N -0.455 122.343 122.820 -0.038 0.000 1.933 168 A HA -0.143 4.177 4.320 0.001 0.000 0.218 168 A C 2.220 179.784 177.584 -0.032 0.000 1.175 168 A CA 1.495 53.506 52.037 -0.044 0.000 0.628 168 A CB -0.412 18.564 19.000 -0.039 0.000 0.814 168 A HN 0.551 nan 8.150 nan 0.000 0.444 169 R N -0.486 120.003 120.500 -0.018 0.000 2.148 169 R HA -0.060 4.281 4.340 0.001 0.000 0.223 169 R C 1.923 178.216 176.300 -0.011 0.000 1.088 169 R CA 1.264 57.356 56.100 -0.014 0.000 0.985 169 R CB -0.162 30.133 30.300 -0.009 0.000 0.880 169 R HN 0.676 nan 8.270 nan 0.000 0.451 170 E N 0.523 120.721 120.200 -0.003 0.000 2.107 170 E HA -0.126 4.225 4.350 0.001 0.000 0.191 170 E C 1.896 178.486 176.600 -0.017 0.000 0.982 170 E CA 0.824 57.225 56.400 0.002 0.000 0.809 170 E CB 0.055 29.776 29.700 0.035 0.000 0.756 170 E HN 0.276 nan 8.360 nan 0.000 0.459 171 L N 0.649 121.852 121.223 -0.033 0.000 2.056 171 L HA -0.168 4.172 4.340 0.001 0.000 0.207 171 L C 2.462 179.304 176.870 -0.046 0.000 1.078 171 L CA 0.967 55.778 54.840 -0.049 0.000 0.749 171 L CB -0.459 41.558 42.059 -0.070 0.000 0.901 171 L HN 0.180 nan 8.230 nan 0.000 0.433 172 I N 0.369 120.914 120.570 -0.042 0.000 2.264 172 I HA -0.301 3.870 4.170 0.001 0.000 0.248 172 I C 2.783 178.884 176.117 -0.026 0.000 1.111 172 I CA 1.204 62.482 61.300 -0.036 0.000 1.382 172 I CB -0.454 37.528 38.000 -0.029 0.000 1.060 172 I HN 0.215 nan 8.210 nan 0.000 0.418 173 A N -0.112 122.696 122.820 -0.021 0.000 2.019 173 A HA -0.202 4.118 4.320 0.001 0.000 0.219 173 A C 2.163 179.736 177.584 -0.018 0.000 1.164 173 A CA 1.325 53.353 52.037 -0.016 0.000 0.644 173 A CB -0.289 18.703 19.000 -0.012 0.000 0.805 173 A HN 0.406 nan 8.150 nan 0.000 0.449 174 Q N -1.646 118.139 119.800 -0.024 0.000 2.424 174 Q HA 0.198 4.538 4.340 0.001 0.000 0.204 174 Q C 1.365 177.351 176.000 -0.023 0.000 0.933 174 Q CA 1.070 56.858 55.803 -0.026 0.000 0.929 174 Q CB 0.619 29.336 28.738 -0.036 0.000 1.037 174 Q HN 0.739 nan 8.270 nan 0.000 0.511 175 G N 0.210 108.995 108.800 -0.025 0.000 4.432 175 G HA2 -0.057 3.903 3.960 0.001 0.000 0.158 175 G HA3 -0.057 3.903 3.960 0.001 0.000 0.158 175 G C -2.392 172.492 174.900 -0.027 0.000 1.637 175 G CA -0.466 44.623 45.100 -0.018 0.000 0.900 175 G HN 0.143 nan 8.290 nan 0.000 0.292 176 P HA 0.248 nan 4.420 nan 0.000 0.267 176 P C -0.397 176.868 177.300 -0.058 0.000 1.201 176 P CA 0.630 63.685 63.100 -0.074 0.000 0.775 176 P CB 0.937 32.564 31.700 -0.120 0.000 0.854 177 Q N 0.615 120.380 119.800 -0.058 0.000 2.392 177 Q HA 0.305 4.645 4.340 0.001 0.000 0.219 177 Q C 0.352 176.326 176.000 -0.043 0.000 0.895 177 Q CA 0.732 56.512 55.803 -0.038 0.000 0.929 177 Q CB 0.258 28.983 28.738 -0.022 0.000 1.077 177 Q HN 0.443 nan 8.270 nan 0.000 0.532 178 I N 0.513 121.037 120.570 -0.076 0.000 2.533 178 I HA 0.400 4.571 4.170 0.001 0.000 0.290 178 I C -1.189 174.851 176.117 -0.128 0.000 1.056 178 I CA -1.171 60.082 61.300 -0.079 0.000 1.057 178 I CB 2.506 40.461 38.000 -0.076 0.000 1.240 178 I HN -0.294 nan 8.210 nan 0.000 0.423 179 V N 6.447 126.305 119.914 -0.093 0.000 2.443 179 V HA 0.344 4.464 4.120 0.001 0.000 0.293 179 V C -0.556 175.493 176.094 -0.074 0.000 1.021 179 V CA -0.607 61.627 62.300 -0.111 0.000 0.848 179 V CB 2.068 33.840 31.823 -0.084 0.000 0.998 179 V HN 0.447 nan 8.190 nan 0.000 0.424 180 L N 6.934 128.099 121.223 -0.096 0.000 2.264 180 L HA 0.535 4.876 4.340 0.001 0.000 0.287 180 L C -0.150 176.705 176.870 -0.024 0.000 1.039 180 L CA 0.157 54.979 54.840 -0.029 0.000 0.829 180 L CB 1.374 43.441 42.059 0.014 0.000 1.211 180 L HN 0.457 nan 8.230 nan 0.000 0.427 181 V N 6.859 126.763 119.914 -0.017 0.000 2.352 181 V HA 0.047 4.168 4.120 0.001 0.000 0.253 181 V C 1.397 177.491 176.094 0.000 0.000 1.083 181 V CA -0.082 62.200 62.300 -0.030 0.000 0.993 181 V CB -0.129 31.665 31.823 -0.050 0.000 1.111 181 V HN 0.906 nan 8.190 nan 0.000 0.490 182 K N 3.158 123.580 120.400 0.037 0.000 2.442 182 K HA -0.086 4.235 4.320 0.001 0.000 0.198 182 K C 0.717 177.405 176.600 0.147 0.000 1.044 182 K CA 1.165 57.518 56.287 0.109 0.000 0.948 182 K CB 0.151 32.730 32.500 0.132 0.000 0.762 182 K HN 0.777 nan 8.250 nan 0.000 0.472 183 H N -0.354 118.636 119.070 -0.132 0.000 3.267 183 H HA 0.118 4.675 4.556 0.001 0.000 0.319 183 H C -0.018 175.139 175.328 -0.284 0.000 1.191 183 H CA -0.524 55.296 56.048 -0.379 0.000 1.562 183 H CB 0.821 30.414 29.762 -0.283 0.000 2.076 183 H HN 0.029 nan 8.280 nan 0.000 0.429 184 L N 3.804 124.832 121.223 -0.324 0.000 2.109 184 L HA -0.032 4.309 4.340 0.001 0.000 0.207 184 L C 1.922 178.545 176.870 -0.411 0.000 1.086 184 L CA 1.524 56.191 54.840 -0.289 0.000 0.760 184 L CB -0.597 41.355 42.059 -0.178 0.000 0.910 184 L HN 0.905 nan 8.230 nan 0.000 0.437 185 A N 0.113 122.550 122.820 -0.639 0.000 5.308 185 A HA -0.434 3.886 4.320 0.001 0.000 0.321 185 A C 1.804 179.239 177.584 -0.249 0.000 1.849 185 A CA 1.995 53.683 52.037 -0.582 0.000 0.713 185 A CB -1.486 17.081 19.000 -0.722 0.000 1.360 185 A HN 0.363 nan 8.150 nan 0.000 0.384 186 R N -0.506 119.875 120.500 -0.200 0.000 2.103 186 R HA -0.123 4.218 4.340 0.001 0.000 0.242 186 R C 2.393 178.633 176.300 -0.099 0.000 1.142 186 R CA 2.310 58.342 56.100 -0.114 0.000 0.960 186 R CB -0.554 29.684 30.300 -0.103 0.000 0.858 186 R HN 1.037 nan 8.270 nan 0.000 0.439 187 A N 0.234 122.976 122.820 -0.129 0.000 2.167 187 A HA 0.137 4.457 4.320 0.001 0.000 0.214 187 A C 1.135 178.637 177.584 -0.136 0.000 1.151 187 A CA 0.622 52.587 52.037 -0.121 0.000 0.735 187 A CB -0.303 18.618 19.000 -0.131 0.000 0.802 187 A HN 0.438 nan 8.150 nan 0.000 0.467 188 G N -2.254 106.474 108.800 -0.120 0.000 2.750 188 G HA2 0.155 4.116 3.960 0.001 0.000 0.250 188 G HA3 0.155 4.116 3.960 0.001 0.000 0.250 188 G C 0.439 175.325 174.900 -0.024 0.000 1.230 188 G CA -0.142 44.912 45.100 -0.077 0.000 0.883 188 G HN 0.217 nan 8.290 nan 0.000 0.573 189 Y N -0.717 119.575 120.300 -0.014 0.000 2.519 189 Y HA 0.255 4.805 4.550 0.001 0.000 0.287 189 Y C 1.738 177.624 175.900 -0.023 0.000 1.128 189 Y CA 0.582 58.647 58.100 -0.058 0.000 1.282 189 Y CB 0.394 38.768 38.460 -0.144 0.000 1.027 189 Y HN 0.387 nan 8.280 nan 0.000 0.551 190 S N -0.054 115.750 115.700 0.174 0.000 2.446 190 S HA 0.606 5.077 4.470 0.001 0.000 0.230 190 S C -0.218 174.427 174.600 0.075 0.000 1.051 190 S CA -0.507 57.753 58.200 0.099 0.000 1.113 190 S CB -0.202 63.049 63.200 0.086 0.000 1.184 190 S HN 0.392 nan 8.310 nan 0.000 0.435 191 R N 2.855 123.386 120.500 0.051 0.000 2.944 191 R HA 0.458 4.798 4.340 0.001 0.000 0.279 191 R C 1.118 177.448 176.300 0.050 0.000 1.048 191 R CA 1.203 57.326 56.100 0.039 0.000 1.196 191 R CB -0.991 29.324 30.300 0.025 0.000 1.134 191 R HN 1.781 nan 8.270 nan 0.000 0.525 192 D N -2.850 117.584 120.400 0.057 0.000 2.911 192 D HA -0.210 4.431 4.640 0.001 0.000 0.199 192 D C -0.007 176.337 176.300 0.074 0.000 1.041 192 D CA 1.919 55.956 54.000 0.063 0.000 1.013 192 D CB -1.712 39.117 40.800 0.049 0.000 1.093 192 D HN 1.168 nan 8.370 nan 0.000 0.431 193 R N -1.378 119.172 120.500 0.083 0.000 2.799 193 R HA 0.688 5.028 4.340 0.001 0.000 0.270 193 R C -1.377 175.001 176.300 0.129 0.000 1.010 193 R CA -1.134 55.020 56.100 0.091 0.000 0.916 193 R CB 0.607 30.939 30.300 0.053 0.000 1.228 193 R HN -0.037 nan 8.270 nan 0.000 0.469 194 F N 1.427 121.360 119.950 -0.028 0.000 2.391 194 F HA 0.390 4.918 4.527 0.001 0.000 0.359 194 F C -0.331 175.439 175.800 -0.050 0.000 1.122 194 F CA 0.029 58.018 58.000 -0.018 0.000 1.120 194 F CB 1.143 40.088 39.000 -0.091 0.000 1.142 194 F HN 0.595 nan 8.300 nan 0.000 0.483 198 L N 3.869 125.166 121.223 0.123 0.000 2.342 198 L HA 0.744 5.085 4.340 0.001 0.000 0.276 198 L C -0.990 175.967 176.870 0.145 0.000 0.997 198 L CA -0.244 54.662 54.840 0.110 0.000 0.838 198 L CB 1.689 43.810 42.059 0.104 0.000 1.224 198 L HN 0.255 nan 8.230 nan 0.000 0.416 199 V N 3.232 123.191 119.914 0.075 0.000 2.769 199 V HA 0.823 4.944 4.120 0.001 0.000 0.312 199 V C 0.244 176.363 176.094 0.042 0.000 1.061 199 V CA -0.247 62.093 62.300 0.067 0.000 0.931 199 V CB 2.043 33.880 31.823 0.024 0.000 1.010 199 V HN 0.851 nan 8.190 nan 0.000 0.433 200 T N 0.240 114.826 114.554 0.055 0.000 2.773 200 T HA 0.710 5.060 4.350 0.001 0.000 0.278 200 T C 1.071 175.785 174.700 0.023 0.000 1.011 200 T CA 0.032 62.153 62.100 0.036 0.000 1.014 200 T CB 1.824 70.724 68.868 0.052 0.000 1.293 200 T HN 0.756 nan 8.240 nan 0.000 0.554 201 A N 0.632 123.462 122.820 0.016 0.000 1.933 201 A HA 0.022 4.342 4.320 0.001 0.000 0.218 201 A C 1.454 179.044 177.584 0.011 0.000 1.175 201 A CA 1.934 53.976 52.037 0.008 0.000 0.628 201 A CB -1.016 17.987 19.000 0.005 0.000 0.814 201 A HN 0.946 nan 8.150 nan 0.000 0.444 202 D N -1.718 118.695 120.400 0.022 0.000 2.479 202 D HA 0.280 4.921 4.640 0.001 0.000 0.218 202 D C 0.021 176.335 176.300 0.023 0.000 1.177 202 D CA -0.089 53.922 54.000 0.018 0.000 0.830 202 D CB 0.094 40.908 40.800 0.022 0.000 1.014 202 D HN 0.474 nan 8.370 nan 0.000 0.503 203 E N -0.401 119.824 120.200 0.041 0.000 2.366 203 E HA 0.726 5.076 4.350 0.001 0.000 0.278 203 E C -1.628 175.002 176.600 0.049 0.000 0.923 203 E CA -1.246 55.181 56.400 0.045 0.000 0.761 203 E CB 2.498 32.313 29.700 0.191 0.000 1.231 203 E HN 0.098 nan 8.360 nan 0.000 0.443 204 A N 2.263 125.052 122.820 -0.051 0.000 2.442 204 A HA 0.562 4.883 4.320 0.001 0.000 0.284 204 A C -2.075 175.459 177.584 -0.083 0.000 1.058 204 A CA -0.604 51.437 52.037 0.006 0.000 0.738 204 A CB 0.508 19.497 19.000 -0.018 0.000 1.242 204 A HN 0.520 nan 8.150 nan 0.000 0.421 205 W N 1.788 123.122 121.300 0.056 0.000 2.606 205 W HA 0.588 5.249 4.660 0.001 0.000 0.332 205 W C 0.332 176.919 176.519 0.113 0.000 1.052 205 W CA -0.040 57.354 57.345 0.082 0.000 1.223 205 W CB 1.240 30.736 29.460 0.060 0.000 1.383 205 W HN 0.746 nan 8.180 nan 0.000 0.524 206 H N 3.755 122.978 119.070 0.254 0.000 2.569 206 H HA 0.740 5.296 4.556 0.001 0.000 0.357 206 H C -1.260 174.179 175.328 0.185 0.000 1.153 206 H CA -0.682 55.471 56.048 0.175 0.000 1.193 206 H CB 1.949 31.814 29.762 0.173 0.000 1.602 206 H HN 0.615 nan 8.280 nan 0.000 0.523 207 I N 1.984 122.205 120.570 -0.581 0.000 3.004 207 I HA 0.253 4.423 4.170 0.001 0.000 0.305 207 I C -1.392 174.475 176.117 -0.415 0.000 1.312 207 I CA -0.337 60.781 61.300 -0.304 0.000 0.992 207 I CB 2.314 40.264 38.000 -0.083 0.000 1.282 207 I HN 0.525 nan 8.210 nan 0.000 0.449 208 S N 3.768 119.327 115.700 -0.234 0.000 2.564 208 S HA 0.812 5.282 4.470 0.001 0.000 0.274 208 S C -1.435 172.908 174.600 -0.427 0.000 1.124 208 S CA -0.676 57.397 58.200 -0.212 0.000 0.869 208 S CB 1.679 64.838 63.200 -0.068 0.000 1.105 208 S HN 0.738 nan 8.310 nan 0.000 0.472 209 R N 1.362 121.581 120.500 -0.468 0.000 2.774 209 R HA 0.724 5.065 4.340 0.001 0.000 0.272 209 R C -3.313 172.701 176.300 -0.477 0.000 1.000 209 R CA -2.066 53.437 56.100 -0.995 0.000 0.906 209 R CB 0.517 30.051 30.300 -1.278 0.000 1.227 209 R HN 0.293 nan 8.270 nan 0.000 0.468 210 P HA 0.068 nan 4.420 nan 0.000 0.272 210 P C -0.535 176.783 177.300 0.030 0.000 1.223 210 P CA -0.315 62.711 63.100 -0.123 0.000 0.784 210 P CB 0.510 32.188 31.700 -0.035 0.000 0.923 211 L N 1.721 122.992 121.223 0.080 0.000 2.395 211 L HA 0.320 4.661 4.340 0.001 0.000 0.269 211 L C -0.140 176.781 176.870 0.084 0.000 1.133 211 L CA -0.612 54.294 54.840 0.111 0.000 0.812 211 L CB 0.830 42.963 42.059 0.123 0.000 1.125 211 L HN 0.081 nan 8.230 nan 0.000 0.452 212 V N 1.158 121.104 119.914 0.054 0.000 2.407 212 V HA 0.138 4.259 4.120 0.001 0.000 0.291 212 V C -0.405 175.582 176.094 -0.179 0.000 1.018 212 V CA -0.796 61.457 62.300 -0.080 0.000 0.842 212 V CB 1.677 33.431 31.823 -0.116 0.000 0.996 212 V HN 0.654 nan 8.190 nan 0.000 0.426 213 D N 3.342 123.602 120.400 -0.233 0.000 2.371 213 D HA 0.225 4.866 4.640 0.001 0.000 0.256 213 D C -0.082 175.992 176.300 -0.376 0.000 1.193 213 D CA 0.308 54.197 54.000 -0.185 0.000 0.881 213 D CB 0.618 41.355 40.800 -0.105 0.000 1.143 213 D HN 0.380 nan 8.370 nan 0.000 0.473 214 F N 2.471 122.435 119.950 0.024 0.000 2.724 214 F HA 0.362 4.889 4.527 0.001 0.000 0.310 214 F C 1.500 177.321 175.800 0.035 0.000 1.107 214 F CA 0.265 58.283 58.000 0.031 0.000 1.218 214 F CB 0.405 39.427 39.000 0.037 0.000 1.042 214 F HN 0.653 nan 8.300 nan 0.000 0.540 218 Q N 2.363 122.263 119.800 0.167 0.000 2.281 218 Q HA 0.171 4.512 4.340 0.001 0.000 0.267 218 Q C -2.151 173.787 176.000 -0.102 0.000 1.053 218 Q CA -1.517 54.312 55.803 0.043 0.000 0.905 218 Q CB 0.680 29.446 28.738 0.047 0.000 1.195 218 Q HN 0.082 nan 8.270 nan 0.000 0.398 219 P HA -0.060 nan 4.420 nan 0.000 0.265 219 P C -0.770 176.254 177.300 -0.460 0.000 1.193 219 P CA 0.051 62.802 63.100 -0.580 0.000 0.765 219 P CB 0.543 31.800 31.700 -0.739 0.000 0.823 220 V N 2.615 122.202 119.914 -0.545 0.000 2.686 220 V HA 0.496 4.616 4.120 0.001 0.000 0.295 220 V C 1.443 177.319 176.094 -0.364 0.000 1.057 220 V CA 1.206 63.201 62.300 -0.508 0.000 1.012 220 V CB 0.479 31.730 31.823 -0.953 0.000 1.006 220 V HN 0.975 nan 8.190 nan 0.000 0.477 221 G N 3.011 111.653 108.800 -0.263 0.000 2.159 221 G HA2 -0.220 3.741 3.960 0.001 0.000 0.227 221 G HA3 -0.220 3.741 3.960 0.001 0.000 0.227 221 G C 0.543 175.357 174.900 -0.143 0.000 0.986 221 G CA 0.183 45.177 45.100 -0.177 0.000 0.651 221 G HN 0.591 nan 8.290 nan 0.000 0.523 222 V N 1.070 120.889 119.914 -0.158 0.000 2.332 222 V HA -0.035 4.085 4.120 0.001 0.000 0.248 222 V C 3.065 179.104 176.094 -0.092 0.000 1.055 222 V CA 3.285 65.498 62.300 -0.145 0.000 1.038 222 V CB -0.965 30.750 31.823 -0.179 0.000 0.651 222 V HN 0.712 nan 8.190 nan 0.000 0.450 223 G N -0.443 108.326 108.800 -0.053 0.000 2.418 223 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 223 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 223 G C 1.255 176.144 174.900 -0.018 0.000 1.158 223 G CA 0.970 46.071 45.100 0.001 0.000 0.771 223 G HN 0.504 nan 8.290 nan 0.000 0.545 224 D N 0.370 120.745 120.400 -0.041 0.000 2.097 224 D HA -0.104 4.536 4.640 0.001 0.000 0.195 224 D C 2.802 179.053 176.300 -0.082 0.000 0.989 224 D CA 1.008 54.977 54.000 -0.052 0.000 0.827 224 D CB -0.477 40.293 40.800 -0.049 0.000 0.966 224 D HN 0.217 nan 8.370 nan 0.000 0.456 225 V N 1.194 121.057 119.914 -0.084 0.000 2.307 225 V HA -0.216 3.904 4.120 0.001 0.000 0.245 225 V C 2.550 178.583 176.094 -0.101 0.000 1.045 225 V CA 1.895 64.138 62.300 -0.096 0.000 1.024 225 V CB -0.919 30.846 31.823 -0.096 0.000 0.651 225 V HN 0.207 nan 8.190 nan 0.000 0.449 226 T N -0.053 114.457 114.554 -0.074 0.000 2.652 226 T HA -0.215 4.136 4.350 0.001 0.000 0.267 226 T C 2.159 176.825 174.700 -0.056 0.000 1.039 226 T CA 2.021 64.095 62.100 -0.044 0.000 1.153 226 T CB -0.349 68.526 68.868 0.011 0.000 0.863 226 T HN 0.484 nan 8.240 nan 0.000 0.428 227 S N 0.891 116.547 115.700 -0.074 0.000 2.359 227 S HA -0.060 4.410 4.470 0.001 0.000 0.224 227 S C 2.468 176.720 174.600 -0.580 0.000 1.035 227 S CA 1.248 59.307 58.200 -0.235 0.000 1.018 227 S CB -0.981 62.101 63.200 -0.197 0.000 0.876 227 S HN 0.655 nan 8.310 nan 0.000 0.448 228 G N 1.554 110.120 108.800 -0.389 0.000 2.418 228 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 228 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 228 G C 1.330 176.062 174.900 -0.279 0.000 1.158 228 G CA 0.650 45.540 45.100 -0.350 0.000 0.771 228 G HN 0.438 nan 8.290 nan 0.000 0.545 229 L N -0.371 120.725 121.223 -0.212 0.000 2.093 229 L HA 0.037 4.377 4.340 0.001 0.000 0.208 229 L C 2.655 179.426 176.870 -0.166 0.000 1.085 229 L CA 0.292 55.016 54.840 -0.192 0.000 0.755 229 L CB -0.399 41.551 42.059 -0.182 0.000 0.904 229 L HN 0.221 nan 8.230 nan 0.000 0.435 230 L N -0.035 121.119 121.223 -0.116 0.000 2.017 230 L HA -0.204 4.137 4.340 0.001 0.000 0.208 230 L C 2.339 179.218 176.870 0.015 0.000 1.073 230 L CA 1.577 56.414 54.840 -0.005 0.000 0.745 230 L CB -0.537 41.611 42.059 0.148 0.000 0.894 230 L HN 0.105 nan 8.230 nan 0.000 0.432 231 L N -1.046 120.133 121.223 -0.074 0.000 2.012 231 L HA -0.184 4.156 4.340 0.001 0.000 0.210 231 L C 2.422 179.255 176.870 -0.063 0.000 1.073 231 L CA 2.019 56.840 54.840 -0.032 0.000 0.748 231 L CB -0.850 41.063 42.059 -0.243 0.000 0.891 231 L HN 0.139 nan 8.230 nan 0.000 0.431 232 V N -0.053 119.786 119.914 -0.125 0.000 2.255 232 V HA -0.312 3.808 4.120 0.001 0.000 0.247 232 V C 2.752 178.793 176.094 -0.087 0.000 1.051 232 V CA 1.982 64.212 62.300 -0.115 0.000 1.018 232 V CB -0.800 30.935 31.823 -0.147 0.000 0.641 232 V HN 0.424 nan 8.190 nan 0.000 0.445 233 K N -0.043 120.299 120.400 -0.096 0.000 2.063 233 K HA -0.118 4.203 4.320 0.001 0.000 0.208 233 K C 2.078 178.659 176.600 -0.031 0.000 1.048 233 K CA 1.490 57.736 56.287 -0.068 0.000 0.928 233 K CB -0.807 31.648 32.500 -0.076 0.000 0.713 233 K HN 0.409 nan 8.250 nan 0.000 0.442 234 L N 0.573 121.789 121.223 -0.012 0.000 2.017 234 L HA -0.147 4.194 4.340 0.001 0.000 0.208 234 L C 2.478 179.346 176.870 -0.003 0.000 1.073 234 L CA 0.941 55.783 54.840 0.003 0.000 0.745 234 L CB -0.556 41.524 42.059 0.035 0.000 0.894 234 L HN 0.066 nan 8.230 nan 0.000 0.432 235 L N -0.669 120.548 121.223 -0.010 0.000 2.083 235 L HA -0.226 4.114 4.340 0.001 0.000 0.209 235 L C 2.350 179.206 176.870 -0.022 0.000 1.083 235 L CA 1.193 56.022 54.840 -0.019 0.000 0.752 235 L CB -0.484 41.552 42.059 -0.038 0.000 0.899 235 L HN 0.355 nan 8.230 nan 0.000 0.433 236 Q N -0.122 119.662 119.800 -0.027 0.000 2.482 236 Q HA 0.020 4.361 4.340 0.001 0.000 0.209 236 Q C 1.287 177.280 176.000 -0.012 0.000 0.961 236 Q CA 0.555 56.346 55.803 -0.021 0.000 0.945 236 Q CB 0.218 28.941 28.738 -0.024 0.000 1.012 236 Q HN 0.633 nan 8.270 nan 0.000 0.515 237 G N 0.273 109.067 108.800 -0.010 0.000 2.141 237 G HA2 -0.285 3.676 3.960 0.001 0.000 0.242 237 G HA3 -0.285 3.676 3.960 0.001 0.000 0.242 237 G C 0.192 175.087 174.900 -0.009 0.000 0.982 237 G CA -0.067 45.029 45.100 -0.007 0.000 0.662 237 G HN 0.520 nan 8.290 nan 0.000 0.527 238 A N 0.494 123.307 122.820 -0.012 0.000 2.445 238 A HA 0.675 4.995 4.320 0.001 0.000 0.242 238 A C 1.267 178.828 177.584 -0.038 0.000 1.075 238 A CA 1.167 53.192 52.037 -0.019 0.000 0.777 238 A CB 0.123 19.115 19.000 -0.013 0.000 1.013 238 A HN 1.847 nan 8.150 nan 0.000 0.493 239 T N 0.205 114.723 114.554 -0.060 0.000 2.726 239 T HA 0.318 4.669 4.350 0.001 0.000 0.294 239 T C 1.320 175.925 174.700 -0.158 0.000 1.013 239 T CA -0.084 61.961 62.100 -0.091 0.000 0.996 239 T CB 0.108 68.907 68.868 -0.115 0.000 1.016 239 T HN 0.407 nan 8.240 nan 0.000 0.529 240 L N 0.104 121.197 121.223 -0.216 0.000 2.083 240 L HA -0.125 4.216 4.340 0.001 0.000 0.209 240 L C 3.206 179.754 176.870 -0.536 0.000 1.083 240 L CA 1.792 56.446 54.840 -0.309 0.000 0.752 240 L CB -0.691 41.212 42.059 -0.261 0.000 0.899 240 L HN 0.840 nan 8.230 nan 0.000 0.433 241 Q N 0.499 119.785 119.800 -0.856 0.000 2.049 241 Q HA -0.214 4.126 4.340 0.001 0.000 0.198 241 Q C 2.024 177.816 176.000 -0.346 0.000 0.971 241 Q CA 1.524 56.799 55.803 -0.881 0.000 0.833 241 Q CB 0.046 28.064 28.738 -1.201 0.000 0.896 241 Q HN 0.489 nan 8.270 nan 0.000 0.434 242 E N 0.342 120.402 120.200 -0.233 0.000 2.058 242 E HA -0.221 4.130 4.350 0.001 0.000 0.194 242 E C 1.966 178.555 176.600 -0.018 0.000 0.997 242 E CA 1.096 57.448 56.400 -0.079 0.000 0.801 242 E CB -0.184 29.485 29.700 -0.053 0.000 0.746 242 E HN 0.511 nan 8.360 nan 0.000 0.450 243 A N 1.150 123.935 122.820 -0.059 0.000 1.858 243 A HA -0.191 4.130 4.320 0.001 0.000 0.216 243 A C 2.185 179.766 177.584 -0.005 0.000 1.190 243 A CA 1.235 53.258 52.037 -0.024 0.000 0.617 243 A CB -0.691 18.283 19.000 -0.044 0.000 0.827 243 A HN 0.227 nan 8.150 nan 0.000 0.443 244 L N 0.115 121.308 121.223 -0.051 0.000 2.017 244 L HA -0.172 4.168 4.340 0.001 0.000 0.208 244 L C 2.260 179.148 176.870 0.030 0.000 1.073 244 L CA 2.494 57.324 54.840 -0.017 0.000 0.745 244 L CB -0.640 41.393 42.059 -0.043 0.000 0.894 244 L HN 0.546 nan 8.230 nan 0.000 0.432 245 E N -1.847 118.370 120.200 0.028 0.000 2.106 245 E HA -0.253 4.097 4.350 0.001 0.000 0.192 245 E C 2.004 178.701 176.600 0.162 0.000 0.984 245 E CA 1.204 57.656 56.400 0.087 0.000 0.806 245 E CB -0.237 29.512 29.700 0.082 0.000 0.750 245 E HN 0.706 nan 8.360 nan 0.000 0.458 246 H N 0.100 119.189 119.070 0.031 0.000 2.333 246 H HA -0.074 4.483 4.556 0.001 0.000 0.302 246 H C 2.173 177.526 175.328 0.042 0.000 1.075 246 H CA 0.991 57.063 56.048 0.039 0.000 1.348 246 H CB 0.307 30.076 29.762 0.011 0.000 1.393 246 H HN -0.054 nan 8.280 nan 0.000 0.509 247 V N 0.481 120.464 119.914 0.114 0.000 2.332 247 V HA -0.298 3.822 4.120 0.001 0.000 0.248 247 V C 2.394 178.533 176.094 0.076 0.000 1.055 247 V CA 2.278 64.593 62.300 0.025 0.000 1.038 247 V CB -0.710 31.109 31.823 -0.008 0.000 0.651 247 V HN 0.595 nan 8.190 nan 0.000 0.450 248 T N 0.335 114.951 114.554 0.103 0.000 2.708 248 T HA -0.165 4.186 4.350 0.001 0.000 0.266 248 T C 2.062 176.886 174.700 0.206 0.000 1.037 248 T CA 1.673 63.831 62.100 0.096 0.000 1.146 248 T CB -0.467 68.443 68.868 0.071 0.000 0.865 248 T HN 0.581 nan 8.240 nan 0.000 0.435 249 A N 1.491 124.502 122.820 0.320 0.000 1.877 249 A HA 0.194 4.515 4.320 0.001 0.000 0.216 249 A C 2.667 180.426 177.584 0.293 0.000 1.186 249 A CA 1.818 54.093 52.037 0.396 0.000 0.620 249 A CB -1.173 17.980 19.000 0.256 0.000 0.822 249 A HN 0.503 nan 8.150 nan 0.000 0.443 250 A N -0.531 122.428 122.820 0.232 0.000 1.877 250 A HA -0.030 4.290 4.320 0.001 0.000 0.216 250 A C 2.230 179.865 177.584 0.084 0.000 1.186 250 A CA 1.882 54.015 52.037 0.159 0.000 0.620 250 A CB -1.014 18.065 19.000 0.132 0.000 0.822 250 A HN 0.415 nan 8.150 nan 0.000 0.443 251 V N -1.475 118.471 119.914 0.054 0.000 2.407 251 V HA -0.269 3.851 4.120 0.001 0.000 0.248 251 V C 2.361 178.450 176.094 -0.008 0.000 1.055 251 V CA 2.081 64.371 62.300 -0.017 0.000 1.049 251 V CB -1.011 30.769 31.823 -0.072 0.000 0.662 251 V HN 0.707 nan 8.190 nan 0.000 0.455 252 Y N 1.187 121.452 120.300 -0.058 0.000 2.224 252 Y HA -0.185 4.366 4.550 0.001 0.000 0.289 252 Y C 2.595 178.452 175.900 -0.072 0.000 1.146 252 Y CA 1.702 59.759 58.100 -0.071 0.000 1.182 252 Y CB -0.084 38.398 38.460 0.036 0.000 0.983 252 Y HN 0.261 nan 8.280 nan 0.000 0.524 253 E N 0.729 120.902 120.200 -0.045 0.000 2.085 253 E HA -0.165 4.185 4.350 0.001 0.000 0.194 253 E C 1.190 177.719 176.600 -0.118 0.000 0.994 253 E CA 1.041 57.386 56.400 -0.092 0.000 0.801 253 E CB -0.496 29.237 29.700 0.056 0.000 0.743 253 E HN 0.471 nan 8.360 nan 0.000 0.453 257 T N 1.568 116.070 114.554 -0.087 0.000 2.788 257 T HA -0.101 4.249 4.350 0.001 0.000 0.268 257 T C 1.740 176.449 174.700 0.015 0.000 1.044 257 T CA 2.794 64.878 62.100 -0.026 0.000 1.139 257 T CB -0.465 68.389 68.868 -0.022 0.000 0.867 257 T HN 0.718 nan 8.240 nan 0.000 0.454 258 T N 1.585 116.164 114.554 0.042 0.000 2.708 258 T HA -0.111 4.240 4.350 0.001 0.000 0.266 258 T C 2.055 176.887 174.700 0.220 0.000 1.037 258 T CA 1.427 63.596 62.100 0.115 0.000 1.146 258 T CB -0.205 68.718 68.868 0.091 0.000 0.865 258 T HN 0.226 nan 8.240 nan 0.000 0.435 259 K N 1.943 122.474 120.400 0.218 0.000 2.026 259 K HA 0.152 4.473 4.320 0.001 0.000 0.208 259 K C 1.086 177.697 176.600 0.018 0.000 1.048 259 K CA 0.944 57.262 56.287 0.053 0.000 0.929 259 K CB -0.787 31.569 32.500 -0.241 0.000 0.713 259 K HN 0.348 nan 8.250 nan 0.000 0.439 263 E N -0.056 120.250 120.200 0.177 0.000 2.214 263 E HA 0.168 4.518 4.350 0.001 0.000 0.274 263 E C -0.416 176.309 176.600 0.208 0.000 0.977 263 E CA -0.409 56.097 56.400 0.176 0.000 0.827 263 E CB 1.314 31.087 29.700 0.120 0.000 1.130 263 E HN 0.208 nan 8.360 nan 0.000 0.394 264 Y N 1.802 122.135 120.300 0.054 0.000 2.397 264 Y HA 0.048 4.598 4.550 0.001 0.000 0.292 264 Y C 0.418 176.299 175.900 -0.033 0.000 1.115 264 Y CA 0.805 58.895 58.100 -0.017 0.000 1.208 264 Y CB 0.628 39.078 38.460 -0.017 0.000 1.046 264 Y HN 0.328 nan 8.280 nan 0.000 0.552 265 E N 1.617 121.807 120.200 -0.017 0.000 2.313 265 E HA 0.139 4.490 4.350 0.001 0.000 0.276 265 E C -0.500 176.056 176.600 -0.075 0.000 1.031 265 E CA -0.342 56.017 56.400 -0.068 0.000 0.857 265 E CB 1.299 31.040 29.700 0.067 0.000 1.040 265 E HN 0.280 nan 8.360 nan 0.000 0.408 266 L N 3.375 124.528 121.223 -0.115 0.000 2.513 266 L HA -0.089 4.252 4.340 0.001 0.000 0.272 266 L C 1.001 177.799 176.870 -0.119 0.000 1.187 266 L CA 0.255 55.009 54.840 -0.144 0.000 0.895 266 L CB 0.250 42.205 42.059 -0.173 0.000 1.147 266 L HN 0.210 nan 8.230 nan 0.000 0.483 267 Q N 4.023 123.759 119.800 -0.106 0.000 3.150 267 Q HA 0.037 4.377 4.340 0.001 0.000 0.297 267 Q C 1.224 177.136 176.000 -0.147 0.000 1.382 267 Q CA -0.104 55.636 55.803 -0.105 0.000 1.059 267 Q CB 0.409 29.122 28.738 -0.042 0.000 1.559 267 Q HN 0.776 nan 8.270 nan 0.000 0.548 268 V N -2.201 117.549 119.914 -0.272 0.000 2.490 268 V HA -0.174 3.946 4.120 0.001 0.000 0.250 268 V C 1.735 177.775 176.094 -0.091 0.000 1.061 268 V CA 1.255 63.446 62.300 -0.183 0.000 1.064 268 V CB -0.590 31.087 31.823 -0.244 0.000 0.670 268 V HN 0.255 nan 8.190 nan 0.000 0.461 269 V N 1.034 120.782 119.914 -0.277 0.000 2.346 269 V HA -0.006 4.114 4.120 0.001 0.000 0.244 269 V C 3.130 179.164 176.094 -0.100 0.000 1.037 269 V CA 1.853 63.952 62.300 -0.334 0.000 1.029 269 V CB -1.148 30.396 31.823 -0.465 0.000 0.663 269 V HN 0.619 nan 8.190 nan 0.000 0.454 270 A N 0.216 122.990 122.820 -0.077 0.000 1.940 270 A HA -0.071 4.249 4.320 0.001 0.000 0.219 270 A C 2.144 179.731 177.584 0.005 0.000 1.176 270 A CA 1.974 53.995 52.037 -0.027 0.000 0.631 270 A CB -0.577 18.410 19.000 -0.022 0.000 0.814 270 A HN 0.607 nan 8.150 nan 0.000 0.446 271 A N -0.058 122.768 122.820 0.009 0.000 2.307 271 A HA 0.174 4.495 4.320 0.001 0.000 0.218 271 A C 1.849 179.474 177.584 0.069 0.000 1.228 271 A CA 0.748 52.802 52.037 0.029 0.000 0.857 271 A CB -0.584 18.418 19.000 0.003 0.000 0.897 271 A HN 0.778 nan 8.150 nan 0.000 0.495 272 Q N 0.432 120.306 119.800 0.124 0.000 2.077 272 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 272 Q C 0.643 176.702 176.000 0.099 0.000 0.989 272 Q CA 2.075 57.987 55.803 0.182 0.000 0.853 272 Q CB -0.592 28.373 28.738 0.378 0.000 0.907 272 Q HN 0.413 nan 8.270 nan 0.000 0.418 273 D N 0.602 121.049 120.400 0.078 0.000 2.218 273 D HA -0.102 4.538 4.640 0.001 0.000 0.204 273 D C 1.597 177.928 176.300 0.052 0.000 0.976 273 D CA 1.073 55.105 54.000 0.054 0.000 0.853 273 D CB -0.101 40.725 40.800 0.044 0.000 0.939 273 D HN 0.372 nan 8.370 nan 0.000 0.481 274 R N -0.322 120.215 120.500 0.061 0.000 2.310 274 R HA 0.244 4.585 4.340 0.001 0.000 0.202 274 R C 1.960 178.313 176.300 0.089 0.000 0.933 274 R CA -0.034 56.109 56.100 0.072 0.000 1.054 274 R CB 0.312 30.659 30.300 0.079 0.000 0.985 274 R HN 0.224 nan 8.270 nan 0.000 0.489 275 I N -0.068 120.549 120.570 0.079 0.000 2.339 275 I HA -0.117 4.053 4.170 0.001 0.000 0.245 275 I C 2.353 178.563 176.117 0.155 0.000 1.096 275 I CA 0.878 62.229 61.300 0.084 0.000 1.408 275 I CB -0.174 37.839 38.000 0.023 0.000 1.092 275 I HN 0.142 nan 8.210 nan 0.000 0.423 276 A N 0.488 123.366 122.820 0.097 0.000 1.930 276 A HA -0.092 4.229 4.320 0.001 0.000 0.217 276 A C 0.937 178.582 177.584 0.101 0.000 1.175 276 A CA 1.397 53.503 52.037 0.114 0.000 0.627 276 A CB -0.119 18.902 19.000 0.036 0.000 0.815 276 A HN 0.255 nan 8.150 nan 0.000 0.443 277 K N -0.080 120.348 120.400 0.047 0.000 2.814 277 K HA 0.363 4.684 4.320 0.001 0.000 0.205 277 K C -3.155 173.448 176.600 0.004 0.000 1.093 277 K CA -1.774 54.500 56.287 -0.021 0.000 1.035 277 K CB 1.588 34.076 32.500 -0.020 0.000 1.220 277 K HN 0.078 nan 8.250 nan 0.000 0.576 278 P HA 0.021 nan 4.420 nan 0.000 0.268 278 P C -0.031 177.299 177.300 0.050 0.000 1.205 278 P CA -0.010 63.134 63.100 0.074 0.000 0.771 278 P CB 0.923 32.689 31.700 0.110 0.000 0.858 279 E N 0.179 120.431 120.200 0.086 0.000 2.250 279 E HA -0.061 4.289 4.350 0.001 0.000 0.192 279 E C -0.062 176.504 176.600 -0.056 0.000 0.986 279 E CA 0.413 56.813 56.400 -0.001 0.000 0.849 279 E CB -0.169 29.512 29.700 -0.030 0.000 0.797 279 E HN 0.625 nan 8.360 nan 0.000 0.482 280 H N -0.321 118.719 119.070 -0.050 0.000 2.722 280 H HA 0.076 4.633 4.556 0.001 0.000 0.328 280 H C -1.021 174.112 175.328 -0.325 0.000 1.067 280 H CA 0.009 55.927 56.048 -0.215 0.000 1.447 280 H CB 0.183 29.809 29.762 -0.228 0.000 1.469 280 H HN 0.046 nan 8.280 nan 0.000 0.544 281 Y N 4.564 124.609 120.300 -0.425 0.000 2.331 281 Y HA 0.371 4.922 4.550 0.001 0.000 0.338 281 Y C -1.686 173.925 175.900 -0.481 0.000 0.976 281 Y CA -1.619 56.278 58.100 -0.340 0.000 1.137 281 Y CB 0.277 38.630 38.460 -0.178 0.000 1.172 281 Y HN 0.501 nan 8.280 nan 0.000 0.478 282 F N 4.001 123.546 119.950 -0.675 0.000 2.477 282 F HA 0.347 4.874 4.527 0.001 0.000 0.335 282 F C 0.226 175.581 175.800 -0.743 0.000 1.130 282 F CA -1.019 56.622 58.000 -0.599 0.000 0.948 282 F CB 1.908 40.737 39.000 -0.285 0.000 1.154 282 F HN 0.419 nan 8.300 nan 0.000 0.439 283 S N 2.798 118.219 115.700 -0.465 0.000 2.499 283 S HA 0.702 5.173 4.470 0.001 0.000 0.275 283 S C -0.011 174.617 174.600 0.048 0.000 1.257 283 S CA -0.588 57.503 58.200 -0.180 0.000 1.050 283 S CB 0.294 63.497 63.200 0.005 0.000 0.937 283 S HN 0.727 nan 8.310 nan 0.000 0.490 284 A N 4.486 127.391 122.820 0.141 0.000 2.302 284 A HA 0.642 4.962 4.320 0.001 0.000 0.285 284 A C 0.224 178.037 177.584 0.382 0.000 1.105 284 A CA -0.456 51.732 52.037 0.252 0.000 0.816 284 A CB 0.465 19.634 19.000 0.282 0.000 1.067 284 A HN 0.749 nan 8.150 nan 0.000 0.489 285 T N 1.873 116.653 114.554 0.378 0.000 2.792 285 T HA 0.334 4.684 4.350 0.001 0.000 0.280 285 T C -0.209 174.527 174.700 0.061 0.000 0.990 285 T CA -0.517 61.731 62.100 0.247 0.000 0.960 285 T CB 0.983 69.968 68.868 0.193 0.000 0.939 285 T HN 0.601 nan 8.240 nan 0.000 0.439 286 K N 3.881 124.087 120.400 -0.323 0.000 2.349 286 K HA 0.318 4.639 4.320 0.001 0.000 0.288 286 K C -0.606 175.747 176.600 -0.412 0.000 1.058 286 K CA -0.366 55.383 56.287 -0.896 0.000 0.953 286 K CB 0.248 32.033 32.500 -1.192 0.000 0.997 286 K HN 0.532 nan 8.250 nan 0.000 0.477 287 L N 4.606 125.625 121.223 -0.340 0.000 2.257 287 L HA 0.244 4.585 4.340 0.001 0.000 0.290 287 L C 0.863 177.634 176.870 -0.165 0.000 1.044 287 L CA -0.492 54.250 54.840 -0.163 0.000 0.810 287 L CB 0.961 42.977 42.059 -0.072 0.000 1.193 287 L HN 0.748 nan 8.230 nan 0.000 0.425 288 E N 0.000 120.126 120.200 -0.123 0.000 2.725 288 E HA 0.000 4.350 4.350 0.001 0.000 0.291 288 E CA 0.000 56.342 56.400 -0.098 0.000 0.976 288 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440