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 2c68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.297 32.600 -0.505 0.000 1.302 2 E N 0.525 120.662 120.200 -0.105 0.000 2.474 2 E HA 0.112 4.484 4.350 0.037 0.000 0.194 2 E C 0.076 176.582 176.600 -0.157 0.000 1.041 2 E CA 1.057 57.396 56.400 -0.102 0.000 0.874 2 E CB -0.580 29.068 29.700 -0.087 0.000 0.914 2 E HN 0.826 nan 8.360 nan 0.000 0.498 3 N N 0.191 118.740 118.700 -0.251 0.000 2.521 3 N HA 0.078 4.840 4.740 0.037 0.000 0.188 3 N C -0.771 174.268 175.510 -0.785 0.000 1.146 3 N CA 0.370 53.115 53.050 -0.508 0.000 0.893 3 N CB -0.099 38.004 38.487 -0.640 0.000 0.975 3 N HN 0.032 nan 8.380 nan 0.000 0.451 4 F N 0.022 119.900 119.950 -0.120 0.000 2.529 4 F HA 0.368 4.918 4.527 0.038 0.000 0.320 4 F C -0.004 175.725 175.800 -0.119 0.000 1.118 4 F CA -1.238 56.693 58.000 -0.114 0.000 0.915 4 F CB 1.776 40.699 39.000 -0.128 0.000 1.161 4 F HN -0.267 nan 8.300 nan 0.000 0.445 5 Q N 3.237 123.085 119.800 0.079 0.000 2.296 5 Q HA 0.300 4.662 4.340 0.037 0.000 0.257 5 Q C -0.713 175.292 176.000 0.009 0.000 0.942 5 Q CA -0.407 55.404 55.803 0.013 0.000 0.939 5 Q CB 0.859 29.594 28.738 -0.005 0.000 1.198 5 Q HN 0.431 nan 8.270 nan 0.000 0.429 6 K N 2.433 122.798 120.400 -0.057 0.000 2.451 6 K HA 0.036 4.378 4.320 0.037 0.000 0.280 6 K C 0.100 176.700 176.600 -0.000 0.000 1.020 6 K CA -0.133 56.107 56.287 -0.078 0.000 1.008 6 K CB 0.834 33.185 32.500 -0.248 0.000 0.917 6 K HN 0.490 nan 8.250 nan 0.000 0.478 7 V N 2.215 122.150 119.914 0.034 0.000 2.788 7 V HA -0.034 4.108 4.120 0.037 0.000 0.241 7 V C 0.068 176.200 176.094 0.062 0.000 1.083 7 V CA 0.876 63.186 62.300 0.017 0.000 1.103 7 V CB -0.120 31.672 31.823 -0.052 0.000 0.800 7 V HN 0.980 nan 8.190 nan 0.000 0.476 8 E N -0.657 119.623 120.200 0.132 0.000 2.401 8 E HA 0.319 4.691 4.350 0.037 0.000 0.283 8 E C -0.980 175.726 176.600 0.177 0.000 1.053 8 E CA -0.867 55.624 56.400 0.151 0.000 0.842 8 E CB 1.254 30.995 29.700 0.069 0.000 1.222 8 E HN 0.067 nan 8.360 nan 0.000 0.429 9 K N 2.335 122.753 120.400 0.030 0.000 2.412 9 K HA 0.180 4.522 4.320 0.037 0.000 0.281 9 K C 0.101 176.590 176.600 -0.185 0.000 1.027 9 K CA 0.093 56.136 56.287 -0.407 0.000 0.989 9 K CB 0.479 32.770 32.500 -0.348 0.000 0.935 9 K HN 0.624 nan 8.250 nan 0.000 0.475 10 I N 2.068 122.519 120.570 -0.199 0.000 2.556 10 I HA 0.182 4.374 4.170 0.037 0.000 0.251 10 I C 1.165 177.229 176.117 -0.089 0.000 1.105 10 I CA 0.730 61.989 61.300 -0.068 0.000 1.436 10 I CB 0.357 38.355 38.000 -0.002 0.000 1.139 10 I HN 0.877 nan 8.210 nan 0.000 0.438 11 G N 0.134 108.853 108.800 -0.134 0.000 2.335 11 G HA2 0.233 4.214 3.960 0.037 0.000 0.291 11 G HA3 0.233 4.214 3.960 0.037 0.000 0.291 11 G C -1.665 173.201 174.900 -0.057 0.000 1.261 11 G CA -0.675 44.373 45.100 -0.087 0.000 0.871 11 G HN 0.007 nan 8.290 nan 0.000 0.491 12 E N 0.453 120.662 120.200 0.016 0.000 2.102 12 E HA 0.502 4.874 4.350 0.037 0.000 0.263 12 E C 0.337 177.015 176.600 0.130 0.000 0.894 12 E CA -0.550 55.956 56.400 0.177 0.000 0.746 12 E CB 1.916 31.700 29.700 0.140 0.000 1.129 12 E HN 0.715 nan 8.360 nan 0.000 0.416 13 G N 1.562 110.409 108.800 0.078 0.000 2.588 13 G HA2 0.066 4.048 3.960 0.037 0.000 0.281 13 G HA3 0.066 4.048 3.960 0.037 0.000 0.281 13 G C 0.977 175.850 174.900 -0.044 0.000 1.236 13 G CA -0.286 44.804 45.100 -0.016 0.000 0.969 13 G HN 0.334 nan 8.290 nan 0.000 0.504 14 T N -0.317 114.111 114.554 -0.209 0.000 2.649 14 T HA -0.226 4.146 4.350 0.037 0.000 0.268 14 T C 1.717 176.128 174.700 -0.482 0.000 1.036 14 T CA 2.255 64.088 62.100 -0.445 0.000 1.157 14 T CB -0.364 68.009 68.868 -0.825 0.000 0.861 14 T HN 0.487 nan 8.240 nan 0.000 0.445 15 Y N 0.723 120.973 120.300 -0.084 0.000 2.449 15 Y HA 0.514 5.087 4.550 0.039 0.000 0.254 15 Y C 1.410 177.049 175.900 -0.434 0.000 1.140 15 Y CA -0.182 57.792 58.100 -0.209 0.000 1.272 15 Y CB 0.483 38.781 38.460 -0.270 0.000 1.114 15 Y HN 0.406 nan 8.280 nan 0.000 0.525 16 G N -0.798 107.689 108.800 -0.522 0.000 2.327 16 G HA2 0.213 4.195 3.960 0.037 0.000 0.291 16 G HA3 0.213 4.195 3.960 0.037 0.000 0.291 16 G C -1.801 172.684 174.900 -0.690 0.000 1.290 16 G CA -0.719 43.708 45.100 -1.122 0.000 0.857 16 G HN -0.116 nan 8.290 nan 0.000 0.520 17 V N -0.262 119.379 119.914 -0.456 0.000 2.715 17 V HA 0.546 4.688 4.120 0.037 0.000 0.299 17 V C 0.110 176.185 176.094 -0.032 0.000 1.054 17 V CA -0.196 62.062 62.300 -0.070 0.000 1.077 17 V CB 1.195 33.075 31.823 0.096 0.000 0.972 17 V HN 0.815 nan 8.190 nan 0.000 0.484 18 V N 7.810 127.669 119.914 -0.091 0.000 2.384 18 V HA 0.469 4.611 4.120 0.037 0.000 0.287 18 V C -0.849 175.161 176.094 -0.139 0.000 1.020 18 V CA -0.503 61.777 62.300 -0.033 0.000 0.850 18 V CB 1.287 33.092 31.823 -0.030 0.000 0.987 18 V HN 0.828 nan 8.190 nan 0.000 0.436 19 Y N 2.790 123.115 120.300 0.042 0.000 2.485 19 Y HA 0.467 5.042 4.550 0.040 0.000 0.345 19 Y C 0.337 176.251 175.900 0.023 0.000 0.998 19 Y CA -0.757 57.360 58.100 0.027 0.000 1.059 19 Y CB 1.997 40.458 38.460 0.002 0.000 1.234 19 Y HN 0.491 nan 8.280 nan 0.000 0.461 20 K N 2.315 122.815 120.400 0.167 0.000 2.276 20 K HA 0.747 5.089 4.320 0.037 0.000 0.283 20 K C -1.131 175.459 176.600 -0.017 0.000 1.044 20 K CA -0.114 56.160 56.287 -0.023 0.000 0.944 20 K CB 0.411 32.789 32.500 -0.202 0.000 1.012 20 K HN 0.770 nan 8.250 nan 0.000 0.472 21 A N 4.071 126.840 122.820 -0.085 0.000 2.594 21 A HA 0.542 4.884 4.320 0.037 0.000 0.291 21 A C -1.464 176.130 177.584 0.016 0.000 1.105 21 A CA -0.904 51.118 52.037 -0.025 0.000 0.694 21 A CB 1.529 20.500 19.000 -0.048 0.000 1.291 21 A HN 0.812 nan 8.150 nan 0.000 0.410 22 R N 1.352 121.912 120.500 0.099 0.000 2.437 22 R HA 0.271 4.633 4.340 0.037 0.000 0.310 22 R C -0.770 175.647 176.300 0.195 0.000 0.955 22 R CA -0.683 55.482 56.100 0.108 0.000 0.851 22 R CB 0.925 31.238 30.300 0.022 0.000 1.161 22 R HN 0.830 nan 8.270 nan 0.000 0.446 23 N N 3.435 122.243 118.700 0.179 0.000 2.429 23 N HA -0.076 4.686 4.740 0.037 0.000 0.271 23 N C 0.831 176.264 175.510 -0.130 0.000 1.272 23 N CA 0.739 53.744 53.050 -0.075 0.000 0.921 23 N CB 1.380 39.847 38.487 -0.033 0.000 1.128 23 N HN 0.804 nan 8.380 nan 0.000 0.481 24 K N 4.762 125.036 120.400 -0.210 0.000 2.160 24 K HA -0.139 4.203 4.320 0.037 0.000 0.206 24 K C 2.019 178.548 176.600 -0.120 0.000 1.047 24 K CA 1.560 57.764 56.287 -0.140 0.000 0.930 24 K CB -0.654 31.752 32.500 -0.157 0.000 0.720 24 K HN 0.664 nan 8.250 nan 0.000 0.450 25 L N -1.112 120.020 121.223 -0.151 0.000 2.056 25 L HA -0.004 4.358 4.340 0.037 0.000 0.202 25 L C 2.857 179.681 176.870 -0.077 0.000 1.086 25 L CA 1.540 56.314 54.840 -0.109 0.000 0.758 25 L CB -0.765 41.220 42.059 -0.122 0.000 0.912 25 L HN 0.316 nan 8.230 nan 0.000 0.446 26 T N -0.873 113.634 114.554 -0.077 0.000 3.055 26 T HA 0.072 4.444 4.350 0.037 0.000 0.265 26 T C 1.334 176.021 174.700 -0.023 0.000 1.111 26 T CA 0.980 63.054 62.100 -0.042 0.000 1.118 26 T CB -0.225 68.622 68.868 -0.035 0.000 0.909 26 T HN 0.718 nan 8.240 nan 0.000 0.501 27 G N 1.426 110.211 108.800 -0.025 0.000 2.184 27 G HA2 -0.266 3.716 3.960 0.037 0.000 0.264 27 G HA3 -0.266 3.716 3.960 0.037 0.000 0.264 27 G C 0.010 174.918 174.900 0.013 0.000 0.975 27 G CA 0.448 45.543 45.100 -0.008 0.000 0.642 27 G HN 0.634 nan 8.290 nan 0.000 0.536 28 E N 0.372 120.590 120.200 0.029 0.000 2.529 28 E HA 0.292 4.664 4.350 0.037 0.000 0.259 28 E C 0.308 176.946 176.600 0.064 0.000 0.966 28 E CA -0.125 56.307 56.400 0.054 0.000 0.937 28 E CB 0.475 30.220 29.700 0.075 0.000 0.923 28 E HN 0.160 nan 8.360 nan 0.000 0.468 29 V N 6.099 126.033 119.914 0.033 0.000 2.432 29 V HA 0.266 4.408 4.120 0.037 0.000 0.275 29 V C 0.230 176.332 176.094 0.013 0.000 1.043 29 V CA -0.273 62.005 62.300 -0.036 0.000 0.925 29 V CB 0.902 32.648 31.823 -0.129 0.000 0.985 29 V HN 0.526 nan 8.190 nan 0.000 0.466 30 V N 2.361 122.273 119.914 -0.004 0.000 3.160 30 V HA 1.015 5.157 4.120 0.037 0.000 0.310 30 V C -0.171 175.981 176.094 0.098 0.000 1.181 30 V CA -1.077 61.273 62.300 0.083 0.000 1.047 30 V CB 2.069 33.916 31.823 0.040 0.000 1.068 30 V HN 0.966 nan 8.190 nan 0.000 0.441 31 A N 2.551 125.508 122.820 0.228 0.000 2.260 31 A HA 0.786 5.128 4.320 0.037 0.000 0.314 31 A C -0.626 177.047 177.584 0.148 0.000 1.257 31 A CA -0.533 51.650 52.037 0.244 0.000 0.871 31 A CB 0.504 19.678 19.000 0.290 0.000 1.166 31 A HN 1.028 nan 8.150 nan 0.000 0.522 32 L N 3.110 124.374 121.223 0.070 0.000 2.287 32 L HA 0.439 4.801 4.340 0.037 0.000 0.287 32 L C -0.463 176.496 176.870 0.149 0.000 1.022 32 L CA -0.369 54.469 54.840 -0.003 0.000 0.814 32 L CB 1.380 43.342 42.059 -0.161 0.000 1.217 32 L HN 0.709 nan 8.230 nan 0.000 0.420 33 K N 5.011 125.521 120.400 0.183 0.000 2.358 33 K HA 0.325 4.667 4.320 0.037 0.000 0.260 33 K C -0.861 175.803 176.600 0.106 0.000 0.956 33 K CA -0.747 55.641 56.287 0.169 0.000 0.834 33 K CB 2.572 35.212 32.500 0.234 0.000 1.102 33 K HN 0.377 nan 8.250 nan 0.000 0.431 34 K N 3.909 124.331 120.400 0.037 0.000 2.276 34 K HA 0.232 4.574 4.320 0.037 0.000 0.283 34 K C -0.515 175.914 176.600 -0.285 0.000 1.044 34 K CA -0.499 55.680 56.287 -0.179 0.000 0.944 34 K CB 0.575 32.992 32.500 -0.138 0.000 1.012 34 K HN 0.418 nan 8.250 nan 0.000 0.472 35 I N 4.231 124.558 120.570 -0.405 0.000 2.354 35 I HA 0.199 4.391 4.170 0.037 0.000 0.286 35 I C 0.718 176.583 176.117 -0.420 0.000 1.007 35 I CA -0.309 60.705 61.300 -0.477 0.000 1.167 35 I CB 0.565 38.104 38.000 -0.769 0.000 1.320 35 I HN 0.684 nan 8.210 nan 0.000 0.458 36 R N 4.809 125.118 120.500 -0.318 0.000 2.438 36 R HA 0.760 5.122 4.340 0.037 0.000 0.287 36 R C -0.182 176.017 176.300 -0.168 0.000 1.077 36 R CA 0.078 56.051 56.100 -0.212 0.000 1.034 36 R CB -0.198 30.018 30.300 -0.140 0.000 0.993 36 R HN 0.679 nan 8.270 nan 0.000 0.459 45 P HA 0.198 nan 4.420 nan 0.000 0.267 45 P C 0.925 178.224 177.300 -0.000 0.000 1.205 45 P CA 0.454 63.565 63.100 0.017 0.000 0.765 45 P CB 0.786 32.501 31.700 0.024 0.000 0.828 46 S N 1.414 117.122 115.700 0.013 0.000 2.387 46 S HA -0.210 4.282 4.470 0.037 0.000 0.230 46 S C 1.624 176.219 174.600 -0.009 0.000 1.035 46 S CA 2.037 60.242 58.200 0.008 0.000 1.014 46 S CB -1.493 61.719 63.200 0.019 0.000 0.836 46 S HN 0.485 nan 8.310 nan 0.000 0.466 47 T N 2.772 117.319 114.554 -0.011 0.000 2.665 47 T HA -0.050 4.321 4.350 0.037 0.000 0.268 47 T C 2.223 176.890 174.700 -0.055 0.000 1.035 47 T CA 1.720 63.805 62.100 -0.025 0.000 1.151 47 T CB -1.034 67.822 68.868 -0.019 0.000 0.862 47 T HN 0.697 nan 8.240 nan 0.000 0.438 48 A N 1.701 124.489 122.820 -0.054 0.000 1.877 48 A HA -0.053 4.289 4.320 0.037 0.000 0.216 48 A C 2.286 179.819 177.584 -0.086 0.000 1.186 48 A CA 1.237 53.217 52.037 -0.094 0.000 0.620 48 A CB -0.708 18.319 19.000 0.045 0.000 0.822 48 A HN 0.428 nan 8.150 nan 0.000 0.443 49 I N -0.367 120.168 120.570 -0.059 0.000 2.208 49 I HA -0.248 3.944 4.170 0.037 0.000 0.245 49 I C 2.576 178.667 176.117 -0.043 0.000 1.097 49 I CA 1.649 62.914 61.300 -0.058 0.000 1.363 49 I CB -1.246 36.718 38.000 -0.059 0.000 1.051 49 I HN 0.375 nan 8.210 nan 0.000 0.413 50 R N 0.313 120.789 120.500 -0.039 0.000 2.090 50 R HA -0.169 4.193 4.340 0.037 0.000 0.228 50 R C 2.224 178.495 176.300 -0.047 0.000 1.110 50 R CA 0.995 57.076 56.100 -0.032 0.000 0.973 50 R CB -0.157 30.130 30.300 -0.022 0.000 0.869 50 R HN 0.251 nan 8.270 nan 0.000 0.440 51 E N 0.946 121.100 120.200 -0.077 0.000 2.051 51 E HA -0.142 4.229 4.350 0.037 0.000 0.192 51 E C 1.754 178.295 176.600 -0.098 0.000 0.991 51 E CA 1.062 57.403 56.400 -0.099 0.000 0.799 51 E CB -0.036 29.567 29.700 -0.161 0.000 0.748 51 E HN 0.051 nan 8.360 nan 0.000 0.449 52 I N 0.663 121.164 120.570 -0.115 0.000 2.163 52 I HA -0.247 3.945 4.170 0.037 0.000 0.243 52 I C 2.213 178.305 176.117 -0.043 0.000 1.085 52 I CA 1.331 62.584 61.300 -0.078 0.000 1.347 52 I CB -1.384 36.592 38.000 -0.040 0.000 1.044 52 I HN 0.053 nan 8.210 nan 0.000 0.408 53 S N 0.856 116.534 115.700 -0.036 0.000 2.383 53 S HA -0.151 4.341 4.470 0.037 0.000 0.229 53 S C 1.931 176.517 174.600 -0.023 0.000 1.030 53 S CA 0.963 59.149 58.200 -0.024 0.000 1.002 53 S CB -0.355 62.836 63.200 -0.015 0.000 0.829 53 S HN 0.247 nan 8.310 nan 0.000 0.467 54 L N 1.352 122.559 121.223 -0.026 0.000 2.191 54 L HA 0.013 4.375 4.340 0.037 0.000 0.212 54 L C 1.926 178.781 176.870 -0.025 0.000 1.103 54 L CA 1.258 56.083 54.840 -0.025 0.000 0.769 54 L CB -0.938 41.106 42.059 -0.025 0.000 0.908 54 L HN 0.326 nan 8.230 nan 0.000 0.438 55 L N -1.304 119.910 121.223 -0.016 0.000 2.291 55 L HA -0.158 4.204 4.340 0.037 0.000 0.214 55 L C 2.252 179.128 176.870 0.010 0.000 1.120 55 L CA 0.722 55.567 54.840 0.009 0.000 0.799 55 L CB -0.543 41.539 42.059 0.038 0.000 0.925 55 L HN 0.218 nan 8.230 nan 0.000 0.446 56 K N 0.086 120.480 120.400 -0.010 0.000 2.280 56 K HA -0.128 4.214 4.320 0.037 0.000 0.202 56 K C 1.516 178.113 176.600 -0.005 0.000 1.047 56 K CA 0.794 57.072 56.287 -0.014 0.000 0.942 56 K CB 0.070 32.556 32.500 -0.024 0.000 0.739 56 K HN 0.265 nan 8.250 nan 0.000 0.457 57 E N 0.320 120.514 120.200 -0.011 0.000 2.474 57 E HA -0.033 4.339 4.350 0.037 0.000 0.194 57 E C 0.289 176.887 176.600 -0.003 0.000 1.041 57 E CA 0.176 56.569 56.400 -0.013 0.000 0.874 57 E CB 0.096 29.777 29.700 -0.031 0.000 0.914 57 E HN 0.083 nan 8.360 nan 0.000 0.498 58 L N 2.504 123.734 121.223 0.011 0.000 2.466 58 L HA 0.177 4.539 4.340 0.037 0.000 0.248 58 L C -0.882 176.102 176.870 0.190 0.000 1.240 58 L CA 0.040 54.931 54.840 0.085 0.000 1.180 58 L CB -0.809 41.251 42.059 0.001 0.000 1.413 58 L HN -0.171 nan 8.230 nan 0.000 0.406 59 N N 1.795 120.569 118.700 0.122 0.000 2.419 59 N HA 0.488 5.250 4.740 0.037 0.000 0.277 59 N C -1.184 174.110 175.510 -0.360 0.000 1.006 59 N CA -0.554 52.461 53.050 -0.058 0.000 0.923 59 N CB 0.804 39.261 38.487 -0.050 0.000 1.140 59 N HN 0.457 nan 8.380 nan 0.000 0.488 60 H N 1.298 120.086 119.070 -0.469 0.000 3.085 60 H HA 0.221 4.799 4.556 0.036 0.000 0.356 60 H C -2.248 172.886 175.328 -0.324 0.000 1.178 60 H CA -1.499 54.167 56.048 -0.637 0.000 1.214 60 H CB 1.796 30.906 29.762 -1.087 0.000 1.881 60 H HN 0.309 nan 8.280 nan 0.000 0.538 61 P HA -0.078 nan 4.420 nan 0.000 0.221 61 P C -0.157 177.074 177.300 -0.115 0.000 1.145 61 P CA 1.243 64.150 63.100 -0.322 0.000 0.795 61 P CB 0.197 31.674 31.700 -0.371 0.000 0.775 62 N N -1.087 117.669 118.700 0.093 0.000 2.251 62 N HA 0.119 4.881 4.740 0.037 0.000 0.217 62 N C -0.330 175.218 175.510 0.062 0.000 1.124 62 N CA -0.089 53.015 53.050 0.090 0.000 0.843 62 N CB 0.327 38.873 38.487 0.098 0.000 1.024 62 N HN 0.023 nan 8.380 nan 0.000 0.501 63 I N 1.437 122.038 120.570 0.052 0.000 2.418 63 I HA 0.236 4.428 4.170 0.037 0.000 0.287 63 I C 0.115 176.266 176.117 0.057 0.000 1.008 63 I CA -0.974 60.357 61.300 0.051 0.000 1.104 63 I CB 1.577 39.581 38.000 0.007 0.000 1.264 63 I HN -0.245 nan 8.210 nan 0.000 0.438 64 V N 6.337 126.296 119.914 0.074 0.000 2.557 64 V HA -0.063 4.079 4.120 0.037 0.000 0.301 64 V C 0.954 177.167 176.094 0.198 0.000 1.026 64 V CA -0.043 62.310 62.300 0.088 0.000 1.137 64 V CB 0.074 31.906 31.823 0.015 0.000 0.917 64 V HN 0.668 nan 8.190 nan 0.000 0.484 65 K N 4.496 124.998 120.400 0.170 0.000 2.379 65 K HA 0.206 4.548 4.320 0.037 0.000 0.284 65 K C -0.428 176.300 176.600 0.213 0.000 1.044 65 K CA -0.708 55.669 56.287 0.151 0.000 0.974 65 K CB 0.526 33.070 32.500 0.074 0.000 0.962 65 K HN 0.520 nan 8.250 nan 0.000 0.474 66 L N 6.914 128.208 121.223 0.119 0.000 2.325 66 L HA 0.110 4.472 4.340 0.037 0.000 0.284 66 L C 0.356 177.150 176.870 -0.127 0.000 1.089 66 L CA 0.448 55.191 54.840 -0.161 0.000 0.836 66 L CB 0.413 42.372 42.059 -0.165 0.000 1.184 66 L HN 0.821 nan 8.230 nan 0.000 0.444 67 L N 3.079 124.211 121.223 -0.152 0.000 2.127 67 L HA 0.249 4.611 4.340 0.037 0.000 0.203 67 L C 0.174 177.007 176.870 -0.063 0.000 1.080 67 L CA 0.504 55.308 54.840 -0.061 0.000 0.768 67 L CB -0.098 41.957 42.059 -0.007 0.000 0.924 67 L HN 0.597 nan 8.230 nan 0.000 0.444 68 D N -1.697 118.636 120.400 -0.110 0.000 2.648 68 D HA 0.341 5.003 4.640 0.037 0.000 0.244 68 D C -1.389 174.858 176.300 -0.089 0.000 1.244 68 D CA -0.219 53.746 54.000 -0.059 0.000 0.772 68 D CB 3.540 44.352 40.800 0.019 0.000 1.379 68 D HN -0.383 nan 8.370 nan 0.000 0.428 69 V N 2.052 121.947 119.914 -0.032 0.000 2.384 69 V HA 0.506 4.648 4.120 0.037 0.000 0.287 69 V C 0.075 176.211 176.094 0.070 0.000 1.020 69 V CA -0.578 61.722 62.300 -0.000 0.000 0.850 69 V CB 1.391 33.212 31.823 -0.004 0.000 0.987 69 V HN 0.349 nan 8.190 nan 0.000 0.436 70 I N 4.596 125.244 120.570 0.129 0.000 2.355 70 I HA 0.417 4.609 4.170 0.037 0.000 0.288 70 I C -0.703 175.582 176.117 0.281 0.000 0.999 70 I CA -0.501 60.915 61.300 0.192 0.000 1.163 70 I CB 1.232 39.358 38.000 0.210 0.000 1.316 70 I HN 0.600 nan 8.210 nan 0.000 0.454 71 H N 5.384 124.516 119.070 0.104 0.000 2.685 71 H HA 0.580 5.158 4.556 0.037 0.000 0.307 71 H C -0.954 174.423 175.328 0.082 0.000 1.017 71 H CA -0.625 55.472 56.048 0.082 0.000 1.237 71 H CB 0.986 30.773 29.762 0.043 0.000 1.409 71 H HN 0.676 nan 8.280 nan 0.000 0.488 72 T N 1.240 115.808 114.554 0.024 0.000 2.933 72 T HA 0.344 4.716 4.350 0.037 0.000 0.305 72 T C -0.117 174.557 174.700 -0.044 0.000 1.092 72 T CA -1.073 61.001 62.100 -0.043 0.000 1.008 72 T CB 1.629 70.526 68.868 0.049 0.000 1.102 72 T HN 0.461 nan 8.240 nan 0.000 0.469 73 E N 1.625 121.777 120.200 -0.081 0.000 2.269 73 E HA -0.229 4.143 4.350 0.037 0.000 0.223 73 E C 0.196 176.770 176.600 -0.042 0.000 1.244 73 E CA 0.799 57.173 56.400 -0.044 0.000 0.713 73 E CB -1.844 27.861 29.700 0.009 0.000 1.178 73 E HN 0.757 nan 8.360 nan 0.000 0.370 74 N N -1.791 116.835 118.700 -0.122 0.000 2.678 74 N HA -0.242 4.520 4.740 0.037 0.000 0.250 74 N C -0.346 175.220 175.510 0.093 0.000 1.136 74 N CA 1.919 54.962 53.050 -0.012 0.000 0.757 74 N CB -0.694 37.804 38.487 0.019 0.000 1.135 74 N HN 0.482 nan 8.380 nan 0.000 0.565 75 K N -0.137 120.304 120.400 0.068 0.000 2.118 75 K HA 0.609 4.951 4.320 0.037 0.000 0.254 75 K C -0.436 176.191 176.600 0.045 0.000 0.961 75 K CA -0.782 55.504 56.287 -0.001 0.000 0.876 75 K CB 1.565 34.058 32.500 -0.012 0.000 1.077 75 K HN 0.007 nan 8.250 nan 0.000 0.440 76 L N 2.898 123.948 121.223 -0.289 0.000 2.381 76 L HA 0.457 4.819 4.340 0.037 0.000 0.274 76 L C -1.911 174.637 176.870 -0.537 0.000 0.988 76 L CA -0.333 54.364 54.840 -0.239 0.000 0.824 76 L CB 1.005 42.908 42.059 -0.259 0.000 1.263 76 L HN 0.522 nan 8.230 nan 0.000 0.410 77 Y N 4.934 125.228 120.300 -0.009 0.000 2.442 77 Y HA 0.644 5.215 4.550 0.036 0.000 0.344 77 Y C -0.694 175.175 175.900 -0.051 0.000 0.976 77 Y CA -0.847 57.234 58.100 -0.032 0.000 1.040 77 Y CB 1.831 40.279 38.460 -0.019 0.000 1.228 77 Y HN 0.347 nan 8.280 nan 0.000 0.451 78 L N 3.984 125.252 121.223 0.075 0.000 2.317 78 L HA 0.716 5.078 4.340 0.037 0.000 0.281 78 L C -0.909 175.874 176.870 -0.145 0.000 1.024 78 L CA -1.248 53.543 54.840 -0.081 0.000 0.810 78 L CB 1.632 43.663 42.059 -0.047 0.000 1.240 78 L HN 0.345 nan 8.230 nan 0.000 0.427 79 V N 2.959 122.694 119.914 -0.299 0.000 2.357 79 V HA 0.451 4.593 4.120 0.037 0.000 0.284 79 V C -0.479 175.410 176.094 -0.341 0.000 1.018 79 V CA -0.383 61.776 62.300 -0.235 0.000 0.841 79 V CB 1.082 32.825 31.823 -0.132 0.000 0.991 79 V HN 0.390 nan 8.190 nan 0.000 0.437 80 F N 1.225 121.183 119.950 0.014 0.000 2.538 80 F HA 0.436 4.987 4.527 0.041 0.000 0.325 80 F C 0.686 176.520 175.800 0.056 0.000 1.066 80 F CA -0.934 57.089 58.000 0.038 0.000 0.946 80 F CB 1.361 40.385 39.000 0.040 0.000 1.199 80 F HN 0.536 nan 8.300 nan 0.000 0.473 81 E N 2.190 122.542 120.200 0.255 0.000 2.708 81 E HA -0.134 4.238 4.350 0.037 0.000 0.260 81 E C -1.234 175.488 176.600 0.202 0.000 0.937 81 E CA 0.087 56.600 56.400 0.190 0.000 0.953 81 E CB 0.360 30.142 29.700 0.136 0.000 0.915 81 E HN 0.493 nan 8.360 nan 0.000 0.487 82 F N 5.164 125.133 119.950 0.032 0.000 2.404 82 F HA 0.398 4.948 4.527 0.039 0.000 0.345 82 F C -1.126 174.639 175.800 -0.059 0.000 1.110 82 F CA -0.711 57.269 58.000 -0.032 0.000 1.130 82 F CB 0.576 39.526 39.000 -0.083 0.000 1.129 82 F HN 0.359 nan 8.300 nan 0.000 0.500 83 L N 5.789 126.486 121.223 -0.877 0.000 2.354 83 L HA 0.332 4.694 4.340 0.037 0.000 0.269 83 L C 0.310 176.486 176.870 -1.156 0.000 1.005 83 L CA -0.421 53.994 54.840 -0.707 0.000 0.819 83 L CB 1.852 43.706 42.059 -0.341 0.000 1.311 83 L HN 0.655 nan 8.230 nan 0.000 0.423 84 H N -0.476 118.254 119.070 -0.568 0.000 2.502 84 H HA 0.102 4.678 4.556 0.035 0.000 0.283 84 H C -0.001 175.214 175.328 -0.189 0.000 1.015 84 H CA 0.549 56.421 56.048 -0.292 0.000 1.298 84 H CB 0.323 30.081 29.762 -0.007 0.000 1.411 84 H HN 0.464 nan 8.280 nan 0.000 0.556 85 Q N 0.938 120.676 119.800 -0.103 0.000 2.345 85 Q HA 0.250 4.612 4.340 0.037 0.000 0.275 85 Q C -1.724 174.204 176.000 -0.121 0.000 1.063 85 Q CA -0.948 54.816 55.803 -0.065 0.000 0.819 85 Q CB 1.821 30.545 28.738 -0.023 0.000 1.356 85 Q HN 0.268 nan 8.270 nan 0.000 0.418 86 D N 1.365 121.718 120.400 -0.077 0.000 2.384 86 D HA 0.222 4.884 4.640 0.037 0.000 0.250 86 D C 0.395 176.680 176.300 -0.025 0.000 1.029 86 D CA -0.752 53.193 54.000 -0.091 0.000 0.990 86 D CB 0.748 41.493 40.800 -0.091 0.000 1.175 86 D HN 0.481 nan 8.370 nan 0.000 0.532 87 L N 0.195 121.389 121.223 -0.049 0.000 2.141 87 L HA -0.004 4.358 4.340 0.037 0.000 0.209 87 L C 2.026 178.964 176.870 0.114 0.000 1.094 87 L CA 1.692 56.557 54.840 0.042 0.000 0.763 87 L CB -0.632 41.407 42.059 -0.033 0.000 0.908 87 L HN 0.623 nan 8.230 nan 0.000 0.437 88 K N -0.479 119.950 120.400 0.049 0.000 2.025 88 K HA -0.197 4.145 4.320 0.037 0.000 0.207 88 K C 2.124 178.773 176.600 0.081 0.000 1.049 88 K CA 1.504 57.828 56.287 0.061 0.000 0.933 88 K CB -0.019 32.494 32.500 0.022 0.000 0.714 88 K HN 0.268 nan 8.250 nan 0.000 0.438 89 K N -0.233 120.214 120.400 0.078 0.000 2.057 89 K HA -0.168 4.174 4.320 0.037 0.000 0.207 89 K C 2.032 178.713 176.600 0.135 0.000 1.049 89 K CA 1.533 57.873 56.287 0.087 0.000 0.931 89 K CB -0.278 32.266 32.500 0.073 0.000 0.714 89 K HN 0.118 nan 8.250 nan 0.000 0.440 90 F N 1.605 121.567 119.950 0.020 0.000 2.134 90 F HA -0.136 4.422 4.527 0.052 0.000 0.299 90 F C 2.098 177.933 175.800 0.059 0.000 1.097 90 F CA 1.429 59.455 58.000 0.043 0.000 1.264 90 F CB -0.093 38.943 39.000 0.060 0.000 1.001 90 F HN -0.059 nan 8.300 nan 0.000 0.479 91 M N -0.370 119.273 119.600 0.072 0.000 2.175 91 M HA -0.196 4.306 4.480 0.037 0.000 0.264 91 M C 1.674 177.940 176.300 -0.056 0.000 1.063 91 M CA 1.580 56.867 55.300 -0.021 0.000 1.119 91 M CB -0.519 32.125 32.600 0.072 0.000 1.377 91 M HN 0.018 nan 8.290 nan 0.000 0.415 92 D N 0.665 121.059 120.400 -0.011 0.000 2.097 92 D HA -0.078 4.584 4.640 0.037 0.000 0.197 92 D C 1.938 178.213 176.300 -0.042 0.000 0.984 92 D CA 1.600 55.595 54.000 -0.008 0.000 0.826 92 D CB -0.202 40.610 40.800 0.020 0.000 0.973 92 D HN 0.305 nan 8.370 nan 0.000 0.460 93 A N 0.429 123.213 122.820 -0.060 0.000 2.070 93 A HA -0.094 4.248 4.320 0.037 0.000 0.220 93 A C 1.838 179.345 177.584 -0.129 0.000 1.159 93 A CA 1.724 53.718 52.037 -0.071 0.000 0.656 93 A CB -0.225 18.750 19.000 -0.041 0.000 0.800 93 A HN 0.268 nan 8.150 nan 0.000 0.453 94 S N -1.643 113.927 115.700 -0.216 0.000 2.601 94 S HA 0.577 5.069 4.470 0.037 0.000 0.244 94 S C 1.317 175.838 174.600 -0.132 0.000 1.001 94 S CA 0.430 58.500 58.200 -0.216 0.000 0.984 94 S CB 0.252 63.213 63.200 -0.398 0.000 0.842 94 S HN 0.668 nan 8.310 nan 0.000 0.474 95 A N 1.832 124.599 122.820 -0.088 0.000 1.940 95 A HA 0.037 4.379 4.320 0.037 0.000 0.219 95 A C 1.959 179.515 177.584 -0.048 0.000 1.176 95 A CA 1.276 53.279 52.037 -0.056 0.000 0.631 95 A CB -0.699 18.280 19.000 -0.036 0.000 0.814 95 A HN 0.514 nan 8.150 nan 0.000 0.446 96 L N -1.136 120.060 121.223 -0.045 0.000 2.083 96 L HA -0.100 4.262 4.340 0.037 0.000 0.209 96 L C 2.687 179.535 176.870 -0.036 0.000 1.083 96 L CA 2.373 57.193 54.840 -0.035 0.000 0.752 96 L CB -0.380 41.662 42.059 -0.029 0.000 0.899 96 L HN 0.513 nan 8.230 nan 0.000 0.433 97 T N -2.212 112.316 114.554 -0.044 0.000 2.959 97 T HA 0.415 4.787 4.350 0.037 0.000 0.254 97 T C 0.747 175.422 174.700 -0.040 0.000 1.003 97 T CA 0.478 62.555 62.100 -0.039 0.000 0.950 97 T CB -0.135 68.712 68.868 -0.036 0.000 1.090 97 T HN 0.482 nan 8.240 nan 0.000 0.503 98 G N 1.645 110.413 108.800 -0.054 0.000 2.757 98 G HA2 -0.151 3.831 3.960 0.037 0.000 0.686 98 G HA3 -0.151 3.831 3.960 0.037 0.000 0.686 98 G C -0.462 174.411 174.900 -0.045 0.000 1.452 98 G CA -0.425 44.647 45.100 -0.047 0.000 0.922 98 G HN 0.636 nan 8.290 nan 0.000 0.588 99 I N 2.936 123.491 120.570 -0.026 0.000 2.668 99 I HA 0.116 4.308 4.170 0.037 0.000 0.285 99 I C -1.354 174.789 176.117 0.044 0.000 1.168 99 I CA -1.192 60.124 61.300 0.026 0.000 1.424 99 I CB 0.506 38.586 38.000 0.133 0.000 1.377 99 I HN 0.267 nan 8.210 nan 0.000 0.560 100 P HA -0.043 nan 4.420 nan 0.000 0.266 100 P C 0.576 177.898 177.300 0.037 0.000 1.195 100 P CA -0.244 62.872 63.100 0.026 0.000 0.768 100 P CB 0.679 32.388 31.700 0.015 0.000 0.838 101 L N 6.313 127.563 121.223 0.044 0.000 2.043 101 L HA -0.127 4.235 4.340 0.037 0.000 0.212 101 L C -0.880 176.011 176.870 0.034 0.000 1.075 101 L CA 2.546 57.431 54.840 0.075 0.000 0.752 101 L CB -1.839 40.273 42.059 0.088 0.000 0.891 101 L HN 0.422 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.218 102 P C 1.774 179.029 177.300 -0.075 0.000 1.148 102 P CA 1.086 64.150 63.100 -0.060 0.000 0.822 102 P CB -0.023 31.641 31.700 -0.060 0.000 0.784 103 L N -1.052 120.119 121.223 -0.085 0.000 2.131 103 L HA -0.025 4.337 4.340 0.037 0.000 0.206 103 L C 2.124 178.860 176.870 -0.223 0.000 1.087 103 L CA 1.478 56.184 54.840 -0.224 0.000 0.767 103 L CB -1.016 40.910 42.059 -0.221 0.000 0.917 103 L HN -0.141 nan 8.230 nan 0.000 0.441 104 I N -0.475 120.100 120.570 0.009 0.000 2.179 104 I HA -0.334 3.858 4.170 0.037 0.000 0.242 104 I C 2.541 178.791 176.117 0.221 0.000 1.088 104 I CA 1.527 62.939 61.300 0.186 0.000 1.357 104 I CB -0.396 37.774 38.000 0.284 0.000 1.051 104 I HN 0.275 nan 8.210 nan 0.000 0.409 105 K N 0.551 121.053 120.400 0.169 0.000 2.032 105 K HA -0.241 4.101 4.320 0.037 0.000 0.209 105 K C 2.396 179.132 176.600 0.227 0.000 1.048 105 K CA 1.972 58.356 56.287 0.162 0.000 0.927 105 K CB -0.170 32.241 32.500 -0.149 0.000 0.712 105 K HN 0.159 nan 8.250 nan 0.000 0.441 106 S N -0.499 115.253 115.700 0.086 0.000 2.359 106 S HA -0.181 4.311 4.470 0.037 0.000 0.224 106 S C 1.966 176.741 174.600 0.292 0.000 1.035 106 S CA 1.214 59.491 58.200 0.129 0.000 1.018 106 S CB -0.425 62.765 63.200 -0.017 0.000 0.876 106 S HN 0.383 nan 8.310 nan 0.000 0.448 107 Y N 1.177 121.560 120.300 0.138 0.000 2.128 107 Y HA -0.031 4.536 4.550 0.030 0.000 0.284 107 Y C 2.373 178.333 175.900 0.101 0.000 1.154 107 Y CA 0.655 58.814 58.100 0.099 0.000 1.149 107 Y CB -1.362 37.152 38.460 0.089 0.000 0.976 107 Y HN 0.296 nan 8.280 nan 0.000 0.505 108 L N -0.647 120.770 121.223 0.322 0.000 2.042 108 L HA -0.243 4.119 4.340 0.037 0.000 0.210 108 L C 2.251 179.218 176.870 0.162 0.000 1.076 108 L CA 1.593 56.557 54.840 0.208 0.000 0.749 108 L CB -1.306 40.853 42.059 0.166 0.000 0.893 108 L HN 0.166 nan 8.230 nan 0.000 0.432 109 F N 0.108 120.055 119.950 -0.005 0.000 2.102 109 F HA -0.227 4.320 4.527 0.034 0.000 0.298 109 F C 2.484 178.160 175.800 -0.206 0.000 1.105 109 F CA 1.952 59.720 58.000 -0.387 0.000 1.239 109 F CB -0.342 38.484 39.000 -0.291 0.000 0.991 109 F HN 0.237 nan 8.300 nan 0.000 0.474 110 Q N 0.014 119.791 119.800 -0.038 0.000 2.123 110 Q HA -0.125 4.237 4.340 0.037 0.000 0.199 110 Q C 2.337 178.268 176.000 -0.115 0.000 0.966 110 Q CA 1.659 57.394 55.803 -0.113 0.000 0.845 110 Q CB -0.237 28.531 28.738 0.049 0.000 0.907 110 Q HN 0.454 nan 8.270 nan 0.000 0.439 111 L N 0.289 121.480 121.223 -0.053 0.000 2.046 111 L HA -0.212 4.150 4.340 0.037 0.000 0.208 111 L C 2.278 179.095 176.870 -0.088 0.000 1.077 111 L CA 0.994 55.804 54.840 -0.050 0.000 0.747 111 L CB -0.445 41.604 42.059 -0.016 0.000 0.896 111 L HN 0.242 nan 8.230 nan 0.000 0.432 112 L N -0.730 120.418 121.223 -0.126 0.000 2.079 112 L HA -0.255 4.107 4.340 0.037 0.000 0.210 112 L C 2.748 179.484 176.870 -0.223 0.000 1.081 112 L CA 1.278 56.026 54.840 -0.153 0.000 0.752 112 L CB -0.472 41.482 42.059 -0.175 0.000 0.896 112 L HN 0.352 nan 8.230 nan 0.000 0.433 113 Q N -0.466 119.146 119.800 -0.314 0.000 2.096 113 Q HA -0.177 4.185 4.340 0.037 0.000 0.204 113 Q C 2.316 178.112 176.000 -0.340 0.000 0.982 113 Q CA 1.534 57.158 55.803 -0.299 0.000 0.850 113 Q CB -0.455 28.114 28.738 -0.280 0.000 0.901 113 Q HN 0.629 nan 8.270 nan 0.000 0.422 114 G N 1.079 109.710 108.800 -0.282 0.000 2.459 114 G HA2 -0.247 3.735 3.960 0.037 0.000 0.217 114 G HA3 -0.247 3.735 3.960 0.037 0.000 0.217 114 G C 1.410 176.128 174.900 -0.304 0.000 1.183 114 G CA 0.681 45.593 45.100 -0.313 0.000 0.776 114 G HN 0.170 nan 8.290 nan 0.000 0.552 115 L N 0.707 121.804 121.223 -0.209 0.000 1.989 115 L HA -0.154 4.208 4.340 0.037 0.000 0.211 115 L C 3.477 180.088 176.870 -0.431 0.000 1.071 115 L CA 1.341 55.963 54.840 -0.363 0.000 0.749 115 L CB -0.723 41.174 42.059 -0.270 0.000 0.890 115 L HN 0.340 nan 8.230 nan 0.000 0.431 116 A N -0.116 122.570 122.820 -0.223 0.000 1.908 116 A HA -0.289 4.053 4.320 0.037 0.000 0.218 116 A C 2.168 179.692 177.584 -0.101 0.000 1.181 116 A CA 1.831 53.804 52.037 -0.106 0.000 0.627 116 A CB -0.853 18.099 19.000 -0.081 0.000 0.818 116 A HN 0.423 nan 8.150 nan 0.000 0.445 117 F N 0.401 120.152 119.950 -0.331 0.000 2.051 117 F HA -0.231 4.317 4.527 0.036 0.000 0.296 117 F C 2.514 178.236 175.800 -0.129 0.000 1.122 117 F CA 1.900 59.736 58.000 -0.273 0.000 1.201 117 F CB -0.762 37.904 39.000 -0.556 0.000 0.978 117 F HN 0.293 nan 8.300 nan 0.000 0.472 118 C N 0.182 119.272 119.300 -0.349 0.000 2.429 118 C HA -0.181 4.301 4.460 0.037 0.000 0.277 118 C C 2.670 177.618 174.990 -0.071 0.000 1.262 118 C CA 1.470 60.255 59.018 -0.389 0.000 1.733 118 C CB -1.833 25.400 27.740 -0.846 0.000 2.010 118 C HN 0.562 nan 8.230 nan 0.000 0.483 119 H N 0.787 119.817 119.070 -0.068 0.000 2.421 119 H HA -0.135 4.443 4.556 0.036 0.000 0.298 119 H C 2.455 177.737 175.328 -0.077 0.000 1.087 119 H CA 1.480 57.528 56.048 -0.000 0.000 1.330 119 H CB -0.020 29.769 29.762 0.045 0.000 1.388 119 H HN 0.610 nan 8.280 nan 0.000 0.526 120 S N 0.218 115.887 115.700 -0.052 0.000 2.447 120 S HA -0.151 4.341 4.470 0.037 0.000 0.233 120 S C 1.201 175.589 174.600 -0.352 0.000 1.006 120 S CA 1.034 59.115 58.200 -0.198 0.000 0.957 120 S CB -0.268 62.772 63.200 -0.267 0.000 0.773 120 S HN 0.528 nan 8.310 nan 0.000 0.507 121 H N 1.418 120.347 119.070 -0.234 0.000 2.517 121 H HA 0.430 5.007 4.556 0.036 0.000 0.282 121 H C 0.315 175.589 175.328 -0.089 0.000 1.023 121 H CA -0.193 55.736 56.048 -0.198 0.000 1.169 121 H CB 0.196 29.769 29.762 -0.316 0.000 1.454 121 H HN 0.150 nan 8.280 nan 0.000 0.556 122 R N -0.792 119.730 120.500 0.038 0.000 3.770 122 R HA -0.127 4.235 4.340 0.037 0.000 0.305 122 R C -0.938 175.428 176.300 0.111 0.000 1.184 122 R CA 0.403 56.539 56.100 0.060 0.000 0.823 122 R CB -2.771 27.547 30.300 0.029 0.000 1.285 122 R HN 0.113 nan 8.270 nan 0.000 0.499 123 V N 2.660 122.674 119.914 0.168 0.000 2.394 123 V HA 0.466 4.608 4.120 0.037 0.000 0.282 123 V C 0.959 177.336 176.094 0.472 0.000 1.031 123 V CA -0.652 61.791 62.300 0.237 0.000 0.881 123 V CB 1.860 33.793 31.823 0.183 0.000 0.982 123 V HN 0.134 nan 8.190 nan 0.000 0.451 124 L N 2.471 123.927 121.223 0.388 0.000 2.334 124 L HA 0.592 4.954 4.340 0.037 0.000 0.270 124 L C 1.043 177.987 176.870 0.122 0.000 1.018 124 L CA -0.766 54.310 54.840 0.394 0.000 0.811 124 L CB 1.002 43.178 42.059 0.195 0.000 1.271 124 L HN 0.623 nan 8.230 nan 0.000 0.443 125 H N 0.383 119.218 119.070 -0.392 0.000 2.320 125 H HA 0.114 4.693 4.556 0.039 0.000 0.309 125 H C 1.382 176.545 175.328 -0.275 0.000 1.057 125 H CA 1.257 56.875 56.048 -0.718 0.000 1.374 125 H CB 0.440 29.556 29.762 -1.076 0.000 1.421 125 H HN 0.669 nan 8.280 nan 0.000 0.532 126 R N -0.860 119.668 120.500 0.046 0.000 3.590 126 R HA -0.195 4.167 4.340 0.037 0.000 0.463 126 R C -0.728 175.598 176.300 0.044 0.000 0.657 126 R CA 1.459 57.549 56.100 -0.015 0.000 1.512 126 R CB -1.619 28.597 30.300 -0.139 0.000 2.154 126 R HN 0.532 nan 8.270 nan 0.000 0.409 127 D N 0.612 121.165 120.400 0.256 0.000 2.952 127 D HA 0.275 4.937 4.640 0.037 0.000 0.373 127 D C -0.212 175.991 176.300 -0.161 0.000 1.360 127 D CA -0.206 53.860 54.000 0.109 0.000 0.788 127 D CB 0.239 41.104 40.800 0.108 0.000 1.192 127 D HN 0.130 nan 8.370 nan 0.000 0.462 128 L N 1.883 122.845 121.223 -0.436 0.000 2.490 128 L HA 0.204 4.566 4.340 0.037 0.000 0.274 128 L C 0.517 177.142 176.870 -0.407 0.000 1.201 128 L CA 0.645 55.116 54.840 -0.614 0.000 0.869 128 L CB 0.426 42.239 42.059 -0.411 0.000 1.123 128 L HN 0.266 nan 8.230 nan 0.000 0.484 129 K N 2.360 122.471 120.400 -0.482 0.000 2.610 129 K HA 0.300 4.642 4.320 0.037 0.000 0.278 129 K C -2.906 173.418 176.600 -0.459 0.000 0.964 129 K CA -1.428 54.459 56.287 -0.667 0.000 0.859 129 K CB 1.345 33.577 32.500 -0.446 0.000 1.434 129 K HN -0.024 nan 8.250 nan 0.000 0.410 130 P HA -0.250 nan 4.420 nan 0.000 0.217 130 P C 1.304 178.512 177.300 -0.153 0.000 1.148 130 P CA 1.448 64.422 63.100 -0.211 0.000 0.834 130 P CB 0.198 31.841 31.700 -0.095 0.000 0.783 131 Q N -0.011 119.697 119.800 -0.152 0.000 2.170 131 Q HA -0.174 4.188 4.340 0.037 0.000 0.203 131 Q C 0.786 176.707 176.000 -0.131 0.000 0.976 131 Q CA 1.576 57.308 55.803 -0.118 0.000 0.858 131 Q CB -0.305 28.368 28.738 -0.108 0.000 0.907 131 Q HN 0.305 nan 8.270 nan 0.000 0.433 132 N N -0.727 117.879 118.700 -0.157 0.000 2.238 132 N HA 0.128 4.890 4.740 0.037 0.000 0.222 132 N C -0.816 174.604 175.510 -0.151 0.000 1.133 132 N CA -0.028 52.938 53.050 -0.140 0.000 0.854 132 N CB 0.159 38.595 38.487 -0.084 0.000 1.041 132 N HN 0.094 nan 8.380 nan 0.000 0.510 133 L N 0.964 122.083 121.223 -0.173 0.000 2.280 133 L HA 0.502 4.864 4.340 0.037 0.000 0.287 133 L C -0.495 176.256 176.870 -0.199 0.000 1.023 133 L CA -0.708 54.023 54.840 -0.181 0.000 0.819 133 L CB 1.219 43.162 42.059 -0.194 0.000 1.212 133 L HN -0.015 nan 8.230 nan 0.000 0.420 134 L N 5.300 126.399 121.223 -0.206 0.000 2.346 134 L HA 0.682 5.044 4.340 0.037 0.000 0.274 134 L C -0.258 176.459 176.870 -0.256 0.000 1.007 134 L CA -0.779 53.929 54.840 -0.220 0.000 0.818 134 L CB 2.220 44.153 42.059 -0.209 0.000 1.284 134 L HN 0.561 nan 8.230 nan 0.000 0.424 135 I N -0.333 120.080 120.570 -0.261 0.000 2.785 135 I HA 0.659 4.851 4.170 0.037 0.000 0.302 135 I C -1.067 174.947 176.117 -0.173 0.000 1.069 135 I CA -0.640 60.492 61.300 -0.279 0.000 1.045 135 I CB 2.190 39.936 38.000 -0.423 0.000 1.236 135 I HN 0.649 nan 8.210 nan 0.000 0.429 136 N N 1.087 119.717 118.700 -0.118 0.000 2.653 136 N HA 0.358 5.120 4.740 0.037 0.000 0.294 136 N C 0.470 175.943 175.510 -0.062 0.000 1.305 136 N CA -0.232 52.781 53.050 -0.062 0.000 0.827 136 N CB 0.744 39.217 38.487 -0.023 0.000 1.415 136 N HN 0.712 nan 8.380 nan 0.000 0.546 137 T N -3.432 111.090 114.554 -0.054 0.000 3.163 137 T HA 0.045 4.417 4.350 0.037 0.000 0.260 137 T C 0.228 174.915 174.700 -0.021 0.000 1.156 137 T CA 0.564 62.634 62.100 -0.050 0.000 1.072 137 T CB -0.328 68.500 68.868 -0.066 0.000 0.937 137 T HN 0.536 nan 8.240 nan 0.000 0.528 138 E N 0.944 121.138 120.200 -0.010 0.000 2.463 138 E HA 0.264 4.636 4.350 0.037 0.000 0.193 138 E C 1.637 178.249 176.600 0.019 0.000 1.041 138 E CA 0.404 56.806 56.400 0.003 0.000 0.879 138 E CB -0.022 29.679 29.700 0.003 0.000 0.997 138 E HN 0.672 nan 8.360 nan 0.000 0.478 139 G N 1.363 110.183 108.800 0.033 0.000 2.179 139 G HA2 -0.313 3.669 3.960 0.037 0.000 0.260 139 G HA3 -0.313 3.669 3.960 0.037 0.000 0.260 139 G C 0.552 175.550 174.900 0.163 0.000 0.977 139 G CA 0.222 45.369 45.100 0.079 0.000 0.641 139 G HN 0.554 nan 8.290 nan 0.000 0.533 140 A N -0.444 122.429 122.820 0.090 0.000 2.322 140 A HA 0.817 5.159 4.320 0.037 0.000 0.269 140 A C 0.076 177.653 177.584 -0.011 0.000 1.094 140 A CA 0.324 52.397 52.037 0.060 0.000 0.807 140 A CB 0.879 19.880 19.000 0.001 0.000 1.047 140 A HN 1.414 nan 8.150 nan 0.000 0.487 141 I N 0.167 120.692 120.570 -0.075 0.000 2.686 141 I HA 0.553 4.745 4.170 0.037 0.000 0.295 141 I C -0.964 175.070 176.117 -0.140 0.000 1.114 141 I CA -0.587 60.560 61.300 -0.256 0.000 1.038 141 I CB 1.873 39.532 38.000 -0.569 0.000 1.238 141 I HN 0.721 nan 8.210 nan 0.000 0.420 142 K N 6.707 127.022 120.400 -0.143 0.000 2.469 142 K HA 0.528 4.870 4.320 0.037 0.000 0.254 142 K C -1.699 174.869 176.600 -0.054 0.000 0.939 142 K CA -0.819 55.426 56.287 -0.070 0.000 0.812 142 K CB 2.535 35.002 32.500 -0.055 0.000 1.301 142 K HN 0.368 nan 8.250 nan 0.000 0.433 143 L N 2.167 123.410 121.223 0.033 0.000 2.290 143 L HA 0.392 4.754 4.340 0.037 0.000 0.284 143 L C 0.134 177.080 176.870 0.126 0.000 1.078 143 L CA -0.125 54.778 54.840 0.104 0.000 0.815 143 L CB 1.258 43.508 42.059 0.319 0.000 1.162 143 L HN 0.710 nan 8.230 nan 0.000 0.435 144 A N 1.737 124.581 122.820 0.039 0.000 2.293 144 A HA 0.571 4.913 4.320 0.037 0.000 0.302 144 A C 0.236 177.847 177.584 0.045 0.000 1.119 144 A CA -0.390 51.609 52.037 -0.063 0.000 0.823 144 A CB 0.393 19.274 19.000 -0.198 0.000 1.097 144 A HN 0.859 nan 8.150 nan 0.000 0.491 145 D N -1.339 118.980 120.400 -0.135 0.000 3.041 145 D HA -0.164 4.498 4.640 0.037 0.000 0.220 145 D C -0.373 175.784 176.300 -0.238 0.000 1.157 145 D CA 1.148 55.097 54.000 -0.085 0.000 0.876 145 D CB -1.995 38.794 40.800 -0.018 0.000 1.107 145 D HN 0.432 nan 8.370 nan 0.000 0.422 146 F N 0.697 120.549 119.950 -0.163 0.000 2.607 146 F HA 0.318 4.867 4.527 0.037 0.000 0.374 146 F C 2.026 177.740 175.800 -0.142 0.000 1.104 146 F CA 2.240 60.125 58.000 -0.192 0.000 1.296 146 F CB 0.600 39.629 39.000 0.049 0.000 1.085 146 F HN 0.208 nan 8.300 nan 0.000 0.584 147 G N 3.783 112.596 108.800 0.021 0.000 2.234 147 G HA2 -0.318 3.664 3.960 0.037 0.000 0.260 147 G HA3 -0.318 3.664 3.960 0.037 0.000 0.260 147 G C 1.131 175.971 174.900 -0.100 0.000 0.987 147 G CA 0.416 45.546 45.100 0.051 0.000 0.625 147 G HN 0.624 nan 8.290 nan 0.000 0.532 148 L N 0.292 121.437 121.223 -0.130 0.000 2.141 148 L HA 0.061 4.423 4.340 0.037 0.000 0.209 148 L C 3.310 180.071 176.870 -0.181 0.000 1.094 148 L CA 1.711 56.447 54.840 -0.174 0.000 0.763 148 L CB -0.774 41.338 42.059 0.089 0.000 0.908 148 L HN 0.456 nan 8.230 nan 0.000 0.437 149 A N 0.493 123.286 122.820 -0.045 0.000 1.902 149 A HA -0.259 4.083 4.320 0.037 0.000 0.217 149 A C 2.418 179.991 177.584 -0.019 0.000 1.181 149 A CA 1.865 53.932 52.037 0.050 0.000 0.623 149 A CB -0.525 18.484 19.000 0.015 0.000 0.818 149 A HN 0.347 nan 8.150 nan 0.000 0.443 150 R N -0.399 120.060 120.500 -0.070 0.000 2.092 150 R HA -0.034 4.328 4.340 0.037 0.000 0.231 150 R C 2.220 178.411 176.300 -0.180 0.000 1.119 150 R CA 1.489 57.554 56.100 -0.058 0.000 0.970 150 R CB -0.413 29.876 30.300 -0.020 0.000 0.864 150 R HN 0.420 nan 8.270 nan 0.000 0.440 151 A N -0.161 122.411 122.820 -0.413 0.000 1.873 151 A HA -0.074 4.268 4.320 0.037 0.000 0.215 151 A C 1.278 178.456 177.584 -0.677 0.000 1.186 151 A CA 1.180 52.776 52.037 -0.734 0.000 0.616 151 A CB -0.272 17.939 19.000 -1.315 0.000 0.823 151 A HN 0.419 nan 8.150 nan 0.000 0.442 152 F N -1.102 118.763 119.950 -0.143 0.000 2.706 152 F HA 0.487 5.035 4.527 0.035 0.000 0.313 152 F C 1.269 177.095 175.800 0.043 0.000 1.096 152 F CA -0.260 57.658 58.000 -0.137 0.000 1.219 152 F CB -0.372 38.361 39.000 -0.446 0.000 1.051 152 F HN 0.454 nan 8.300 nan 0.000 0.568 153 G N 0.670 109.580 108.800 0.183 0.000 2.829 153 G HA2 -0.038 3.944 3.960 0.037 0.000 0.628 153 G HA3 -0.038 3.944 3.960 0.037 0.000 0.628 153 G C -1.204 173.859 174.900 0.273 0.000 1.412 153 G CA -0.728 44.489 45.100 0.195 0.000 0.864 153 G HN 0.125 nan 8.290 nan 0.000 0.544 154 V N 3.296 123.309 119.914 0.166 0.000 2.349 154 V HA 0.547 4.689 4.120 0.037 0.000 0.284 154 V C -0.930 175.202 176.094 0.063 0.000 1.014 154 V CA -0.562 61.801 62.300 0.106 0.000 0.826 154 V CB 1.181 33.028 31.823 0.039 0.000 1.009 154 V HN 0.928 nan 8.190 nan 0.000 0.431 155 P HA 0.351 nan 4.420 nan 0.000 0.277 155 P C 0.851 178.153 177.300 0.003 0.000 1.271 155 P CA -0.288 62.831 63.100 0.032 0.000 0.795 155 P CB 1.621 33.337 31.700 0.028 0.000 1.101 156 V N -0.839 119.079 119.914 0.008 0.000 2.446 156 V HA 0.011 4.153 4.120 0.037 0.000 0.244 156 V C 1.171 177.256 176.094 -0.016 0.000 1.039 156 V CA 1.377 63.675 62.300 -0.003 0.000 1.045 156 V CB -0.624 31.203 31.823 0.006 0.000 0.681 156 V HN 0.480 nan 8.190 nan 0.000 0.459 157 R N 0.659 121.155 120.500 -0.007 0.000 2.711 157 R HA 0.494 4.856 4.340 0.037 0.000 0.284 157 R C 0.152 176.430 176.300 -0.036 0.000 0.968 157 R CA -0.195 55.895 56.100 -0.016 0.000 0.924 157 R CB 1.134 31.448 30.300 0.024 0.000 1.162 157 R HN 0.416 nan 8.270 nan 0.000 0.465 158 T N -1.584 112.932 114.554 -0.065 0.000 2.698 158 T HA 0.038 4.410 4.350 0.037 0.000 0.295 158 T C 1.590 176.248 174.700 -0.071 0.000 1.007 158 T CA -0.168 61.908 62.100 -0.041 0.000 0.980 158 T CB 0.170 69.021 68.868 -0.028 0.000 1.036 158 T HN 0.688 nan 8.240 nan 0.000 0.526 159 Y N -0.315 119.878 120.300 -0.178 0.000 2.315 159 Y HA -0.002 4.570 4.550 0.035 0.000 0.288 159 Y C 2.001 177.670 175.900 -0.384 0.000 1.154 159 Y CA 0.894 58.869 58.100 -0.209 0.000 1.229 159 Y CB -1.218 37.164 38.460 -0.131 0.000 0.980 159 Y HN 0.678 nan 8.280 nan 0.000 0.540 160 T N -2.767 111.098 114.554 -1.149 0.000 3.244 160 T HA 0.159 4.531 4.350 0.037 0.000 0.254 160 T C 0.116 174.433 174.700 -0.637 0.000 1.024 160 T CA 0.220 61.728 62.100 -0.986 0.000 0.920 160 T CB -0.820 67.540 68.868 -0.845 0.000 1.042 160 T HN 0.750 nan 8.240 nan 0.000 0.572 161 H N -0.828 118.131 119.070 -0.186 0.000 3.631 161 H HA -0.172 4.406 4.556 0.035 0.000 0.202 161 H C 0.306 175.574 175.328 -0.101 0.000 1.029 161 H CA 1.134 57.117 56.048 -0.109 0.000 1.208 161 H CB -1.812 27.897 29.762 -0.089 0.000 1.124 161 H HN 0.776 nan 8.280 nan 0.000 0.329 162 E N 2.053 122.212 120.200 -0.069 0.000 2.413 162 E HA 0.292 4.664 4.350 0.037 0.000 0.263 162 E C 0.060 176.624 176.600 -0.060 0.000 1.015 162 E CA -0.107 56.254 56.400 -0.065 0.000 0.916 162 E CB 0.812 30.456 29.700 -0.095 0.000 0.947 162 E HN 0.139 nan 8.360 nan 0.000 0.440 163 V N 5.312 125.190 119.914 -0.061 0.000 2.479 163 V HA 0.002 4.144 4.120 0.037 0.000 0.281 163 V C 0.110 176.143 176.094 -0.101 0.000 1.031 163 V CA -0.408 61.853 62.300 -0.066 0.000 1.038 163 V CB 1.041 32.828 31.823 -0.059 0.000 0.981 163 V HN 0.509 nan 8.190 nan 0.000 0.478 164 V N 5.531 125.392 119.914 -0.089 0.000 2.529 164 V HA 0.076 4.218 4.120 0.037 0.000 0.292 164 V C 0.888 176.908 176.094 -0.123 0.000 1.028 164 V CA -0.230 62.008 62.300 -0.104 0.000 1.074 164 V CB 0.776 32.548 31.823 -0.085 0.000 0.958 164 V HN 1.027 nan 8.190 nan 0.000 0.481 165 T N 6.029 120.476 114.554 -0.178 0.000 2.926 165 T HA 0.282 4.654 4.350 0.037 0.000 0.307 165 T C 0.994 175.631 174.700 -0.105 0.000 1.059 165 T CA -0.303 61.627 62.100 -0.283 0.000 1.122 165 T CB 0.644 69.277 68.868 -0.391 0.000 0.972 165 T HN 0.468 nan 8.240 nan 0.000 0.545 166 L N 0.064 121.256 121.223 -0.051 0.000 2.640 166 L HA 0.202 4.564 4.340 0.037 0.000 0.230 166 L C 1.619 178.608 176.870 0.198 0.000 1.123 166 L CA -0.282 54.609 54.840 0.085 0.000 0.900 166 L CB -0.142 41.967 42.059 0.083 0.000 1.146 166 L HN 0.670 nan 8.230 nan 0.000 0.484 167 W N 0.097 121.313 121.300 -0.140 0.000 2.350 167 W HA -0.167 4.483 4.660 -0.015 0.000 0.289 167 W C 1.533 177.798 176.519 -0.424 0.000 1.215 167 W CA 0.658 57.770 57.345 -0.389 0.000 1.236 167 W CB -0.904 28.092 29.460 -0.772 0.000 1.130 167 W HN 0.224 nan 8.180 nan 0.000 0.541 168 Y N -0.915 119.613 120.300 0.380 0.000 2.555 168 Y HA 0.275 4.835 4.550 0.018 0.000 0.259 168 Y C 1.168 177.303 175.900 0.392 0.000 1.179 168 Y CA -0.720 57.593 58.100 0.356 0.000 1.230 168 Y CB -0.476 38.108 38.460 0.206 0.000 1.146 168 Y HN -0.310 nan 8.280 nan 0.000 0.526 169 R N 1.857 122.571 120.500 0.358 0.000 2.340 169 R HA 0.579 4.941 4.340 0.037 0.000 0.300 169 R C 0.154 176.432 176.300 -0.037 0.000 1.069 169 R CA -0.271 55.931 56.100 0.170 0.000 0.984 169 R CB 0.501 30.846 30.300 0.075 0.000 1.003 169 R HN 0.227 nan 8.270 nan 0.000 0.459 170 A N 6.180 128.849 122.820 -0.252 0.000 2.445 170 A HA 0.205 4.547 4.320 0.037 0.000 0.242 170 A C -1.613 175.637 177.584 -0.557 0.000 1.075 170 A CA -1.253 50.274 52.037 -0.850 0.000 0.777 170 A CB 0.164 18.950 19.000 -0.356 0.000 1.013 170 A HN 0.766 nan 8.150 nan 0.000 0.493 171 P HA -0.171 nan 4.420 nan 0.000 0.219 171 P C 1.025 178.442 177.300 0.194 0.000 1.150 171 P CA 1.418 64.441 63.100 -0.129 0.000 0.814 171 P CB 0.047 31.801 31.700 0.090 0.000 0.787 172 E N 0.626 120.995 120.200 0.282 0.000 2.204 172 E HA -0.135 4.237 4.350 0.037 0.000 0.195 172 E C 2.071 178.805 176.600 0.223 0.000 0.990 172 E CA 0.945 57.573 56.400 0.380 0.000 0.821 172 E CB -1.110 28.843 29.700 0.423 0.000 0.750 172 E HN 0.305 nan 8.360 nan 0.000 0.477 173 I N 1.035 121.696 120.570 0.151 0.000 2.193 173 I HA -0.229 3.963 4.170 0.037 0.000 0.240 173 I C 2.675 178.855 176.117 0.105 0.000 1.084 173 I CA 0.804 62.202 61.300 0.162 0.000 1.365 173 I CB -0.321 37.725 38.000 0.077 0.000 1.064 173 I HN 0.004 nan 8.210 nan 0.000 0.410 174 L N 0.381 121.634 121.223 0.050 0.000 2.187 174 L HA -0.203 4.159 4.340 0.037 0.000 0.213 174 L C 2.151 179.062 176.870 0.068 0.000 1.100 174 L CA 1.238 56.093 54.840 0.025 0.000 0.765 174 L CB -0.400 41.635 42.059 -0.040 0.000 0.904 174 L HN 0.302 nan 8.230 nan 0.000 0.437 175 L N -0.681 120.614 121.223 0.119 0.000 2.592 175 L HA 0.203 4.565 4.340 0.037 0.000 0.227 175 L C 1.218 178.150 176.870 0.103 0.000 1.127 175 L CA 0.382 55.309 54.840 0.145 0.000 0.884 175 L CB -0.149 42.002 42.059 0.153 0.000 1.065 175 L HN 0.430 nan 8.230 nan 0.000 0.457 176 G N 0.600 109.457 108.800 0.094 0.000 2.165 176 G HA2 -0.280 3.702 3.960 0.037 0.000 0.226 176 G HA3 -0.280 3.702 3.960 0.037 0.000 0.226 176 G C 0.385 175.309 174.900 0.039 0.000 1.035 176 G CA -0.082 45.056 45.100 0.064 0.000 0.744 176 G HN 0.452 nan 8.290 nan 0.000 0.501 177 C N 0.002 119.344 119.300 0.071 0.000 2.611 177 C HA 0.540 5.022 4.460 0.037 0.000 0.416 177 C C 1.884 176.800 174.990 -0.122 0.000 1.366 177 C CA 0.022 59.059 59.018 0.032 0.000 1.761 177 C CB 0.732 28.546 27.740 0.125 0.000 2.619 177 C HN 0.532 nan 8.230 nan 0.000 0.606 178 K N 2.036 122.281 120.400 -0.258 0.000 2.186 178 K HA 0.021 4.363 4.320 0.037 0.000 0.202 178 K C -0.257 175.774 176.600 -0.948 0.000 1.052 178 K CA 1.180 57.102 56.287 -0.608 0.000 0.965 178 K CB -0.196 31.839 32.500 -0.776 0.000 0.746 178 K HN 0.832 nan 8.250 nan 0.000 0.457 179 Y N 0.362 120.464 120.300 -0.330 0.000 2.352 179 Y HA 0.315 4.887 4.550 0.037 0.000 0.339 179 Y C -0.241 175.478 175.900 -0.301 0.000 0.992 179 Y CA -1.389 56.500 58.100 -0.352 0.000 1.100 179 Y CB 1.018 39.395 38.460 -0.139 0.000 1.192 179 Y HN -0.120 nan 8.280 nan 0.000 0.458 180 Y N 1.006 121.409 120.300 0.171 0.000 2.361 180 Y HA 0.543 5.116 4.550 0.039 0.000 0.332 180 Y C 0.548 176.509 175.900 0.101 0.000 1.101 180 Y CA -0.974 57.195 58.100 0.115 0.000 1.137 180 Y CB 1.596 40.105 38.460 0.082 0.000 1.207 180 Y HN 0.607 nan 8.280 nan 0.000 0.463 181 S N -1.068 114.766 115.700 0.223 0.000 2.747 181 S HA 0.207 4.699 4.470 0.037 0.000 0.300 181 S C 1.034 175.663 174.600 0.049 0.000 1.121 181 S CA -0.157 58.107 58.200 0.108 0.000 0.995 181 S CB 1.167 64.412 63.200 0.076 0.000 1.113 181 S HN 0.791 nan 8.310 nan 0.000 0.547 182 T N -1.835 112.657 114.554 -0.103 0.000 2.946 182 T HA -0.061 4.311 4.350 0.037 0.000 0.271 182 T C 1.884 176.512 174.700 -0.119 0.000 1.104 182 T CA 1.081 62.955 62.100 -0.376 0.000 1.114 182 T CB -1.005 67.314 68.868 -0.914 0.000 0.867 182 T HN 0.929 nan 8.240 nan 0.000 0.513 183 A N 1.949 124.777 122.820 0.014 0.000 2.024 183 A HA 0.031 4.373 4.320 0.037 0.000 0.220 183 A C 2.703 180.395 177.584 0.180 0.000 1.164 183 A CA 1.711 53.816 52.037 0.113 0.000 0.643 183 A CB -1.155 17.908 19.000 0.106 0.000 0.806 183 A HN 0.857 nan 8.150 nan 0.000 0.451 184 V N -1.823 118.183 119.914 0.153 0.000 2.469 184 V HA -0.230 3.912 4.120 0.037 0.000 0.251 184 V C 1.598 177.827 176.094 0.226 0.000 1.064 184 V CA 2.498 64.900 62.300 0.169 0.000 1.066 184 V CB -0.782 31.097 31.823 0.093 0.000 0.667 184 V HN 0.442 nan 8.190 nan 0.000 0.461 185 D N 0.356 120.890 120.400 0.224 0.000 2.194 185 D HA 0.025 4.687 4.640 0.037 0.000 0.204 185 D C 2.221 178.667 176.300 0.244 0.000 0.964 185 D CA 1.129 55.271 54.000 0.237 0.000 0.846 185 D CB -0.006 40.993 40.800 0.331 0.000 0.962 185 D HN 0.429 nan 8.370 nan 0.000 0.490 186 I N 0.473 121.208 120.570 0.276 0.000 2.252 186 I HA -0.194 3.998 4.170 0.037 0.000 0.245 186 I C 2.371 178.624 176.117 0.227 0.000 1.102 186 I CA 0.656 62.092 61.300 0.226 0.000 1.385 186 I CB -0.897 37.231 38.000 0.213 0.000 1.064 186 I HN 0.246 nan 8.210 nan 0.000 0.414 187 W N 2.376 123.743 121.300 0.113 0.000 2.315 187 W HA -0.276 4.406 4.660 0.037 0.000 0.323 187 W C 2.636 179.251 176.519 0.159 0.000 1.233 187 W CA 2.213 59.632 57.345 0.122 0.000 1.267 187 W CB -0.482 29.046 29.460 0.113 0.000 1.160 187 W HN 0.103 nan 8.180 nan 0.000 0.474 188 S N 1.304 117.269 115.700 0.441 0.000 2.372 188 S HA -0.276 4.216 4.470 0.037 0.000 0.227 188 S C 1.700 176.398 174.600 0.164 0.000 1.044 188 S CA 1.866 60.267 58.200 0.336 0.000 1.050 188 S CB -1.052 62.283 63.200 0.225 0.000 0.901 188 S HN 0.286 nan 8.310 nan 0.000 0.447 189 L N 2.005 123.292 121.223 0.107 0.000 2.093 189 L HA 0.079 4.441 4.340 0.037 0.000 0.208 189 L C 2.277 179.202 176.870 0.093 0.000 1.085 189 L CA 1.853 56.736 54.840 0.071 0.000 0.755 189 L CB -1.347 40.751 42.059 0.064 0.000 0.904 189 L HN 0.308 nan 8.230 nan 0.000 0.435 190 G N -1.332 107.494 108.800 0.044 0.000 2.418 190 G HA2 -0.273 3.709 3.960 0.037 0.000 0.217 190 G HA3 -0.273 3.709 3.960 0.037 0.000 0.217 190 G C 1.605 176.472 174.900 -0.055 0.000 1.158 190 G CA 0.991 46.103 45.100 0.019 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.545 191 C N 0.295 119.526 119.300 -0.116 0.000 2.422 191 C HA 0.049 4.531 4.460 0.037 0.000 0.279 191 C C 2.800 177.844 174.990 0.090 0.000 1.305 191 C CA 0.416 59.389 59.018 -0.075 0.000 1.757 191 C CB -0.903 26.904 27.740 0.111 0.000 1.962 191 C HN 0.475 nan 8.230 nan 0.000 0.499 192 I N -0.295 120.379 120.570 0.174 0.000 2.500 192 I HA -0.123 4.069 4.170 0.037 0.000 0.252 192 I C 2.375 178.604 176.117 0.186 0.000 1.142 192 I CA 1.074 62.474 61.300 0.167 0.000 1.451 192 I CB -0.487 37.541 38.000 0.047 0.000 1.093 192 I HN 0.239 nan 8.210 nan 0.000 0.430 193 F N 2.407 122.357 119.950 -0.000 0.000 2.102 193 F HA -0.199 4.349 4.527 0.034 0.000 0.298 193 F C 2.458 178.228 175.800 -0.050 0.000 1.105 193 F CA 1.362 59.360 58.000 -0.003 0.000 1.239 193 F CB -0.833 38.147 39.000 -0.034 0.000 0.991 193 F HN 0.016 nan 8.300 nan 0.000 0.474 194 A N -0.052 122.628 122.820 -0.233 0.000 1.933 194 A HA -0.248 4.094 4.320 0.037 0.000 0.218 194 A C 2.290 179.729 177.584 -0.243 0.000 1.175 194 A CA 1.815 53.612 52.037 -0.401 0.000 0.628 194 A CB -1.047 17.685 19.000 -0.446 0.000 0.814 194 A HN 0.602 nan 8.150 nan 0.000 0.444 195 E N -0.639 119.492 120.200 -0.115 0.000 2.072 195 E HA -0.156 4.216 4.350 0.037 0.000 0.191 195 E C 2.043 178.646 176.600 0.005 0.000 0.985 195 E CA 1.177 57.550 56.400 -0.045 0.000 0.801 195 E CB -0.212 29.527 29.700 0.065 0.000 0.750 195 E HN 0.640 nan 8.360 nan 0.000 0.452 196 M N 0.134 119.777 119.600 0.072 0.000 2.159 196 M HA -0.157 4.345 4.480 0.037 0.000 0.263 196 M C 2.249 178.583 176.300 0.056 0.000 1.063 196 M CA 1.027 56.396 55.300 0.115 0.000 1.110 196 M CB 0.028 32.767 32.600 0.231 0.000 1.374 196 M HN 0.109 nan 8.290 nan 0.000 0.411 197 V N -0.021 119.886 119.914 -0.011 0.000 2.323 197 V HA -0.192 3.950 4.120 0.037 0.000 0.244 197 V C 2.529 178.571 176.094 -0.086 0.000 1.041 197 V CA 2.275 64.538 62.300 -0.062 0.000 1.025 197 V CB -0.955 30.748 31.823 -0.200 0.000 0.656 197 V HN 0.611 nan 8.190 nan 0.000 0.451 198 T N -2.728 111.751 114.554 -0.125 0.000 3.067 198 T HA 0.005 4.377 4.350 0.037 0.000 0.257 198 T C 1.090 175.734 174.700 -0.093 0.000 1.105 198 T CA 0.340 62.365 62.100 -0.126 0.000 1.104 198 T CB -0.134 68.628 68.868 -0.177 0.000 0.925 198 T HN 0.512 nan 8.240 nan 0.000 0.498 199 R N -0.173 120.287 120.500 -0.067 0.000 3.878 199 R HA -0.115 4.247 4.340 0.037 0.000 0.330 199 R C -0.004 176.261 176.300 -0.058 0.000 1.186 199 R CA 0.615 56.687 56.100 -0.047 0.000 0.885 199 R CB -2.013 28.261 30.300 -0.044 0.000 1.377 199 R HN 0.480 nan 8.270 nan 0.000 0.523 200 R N 0.084 120.530 120.500 -0.091 0.000 2.604 200 R HA 0.592 4.954 4.340 0.037 0.000 0.281 200 R C -0.738 175.464 176.300 -0.162 0.000 1.020 200 R CA -0.040 55.987 56.100 -0.123 0.000 0.899 200 R CB 1.721 31.927 30.300 -0.157 0.000 1.205 200 R HN 0.180 nan 8.270 nan 0.000 0.450 201 A N 3.093 125.801 122.820 -0.186 0.000 2.531 201 A HA -0.011 4.331 4.320 0.037 0.000 0.236 201 A C 0.897 178.230 177.584 -0.418 0.000 1.062 201 A CA -0.102 51.775 52.037 -0.268 0.000 0.760 201 A CB 0.267 18.983 19.000 -0.473 0.000 0.995 201 A HN 0.736 nan 8.150 nan 0.000 0.501 202 L N 1.764 122.696 121.223 -0.485 0.000 2.044 202 L HA 0.177 4.539 4.340 0.037 0.000 0.205 202 L C 0.203 176.587 176.870 -0.811 0.000 1.075 202 L CA 1.866 56.247 54.840 -0.765 0.000 0.747 202 L CB -0.273 41.138 42.059 -1.079 0.000 0.903 202 L HN 0.603 nan 8.230 nan 0.000 0.435 203 F N 1.052 120.777 119.950 -0.375 0.000 2.531 203 F HA 0.404 4.957 4.527 0.044 0.000 0.333 203 F C -2.084 173.345 175.800 -0.619 0.000 1.292 203 F CA -2.888 54.895 58.000 -0.362 0.000 1.184 203 F CB 0.111 39.010 39.000 -0.167 0.000 1.426 203 F HN 0.029 nan 8.300 nan 0.000 0.559 204 P HA 0.119 nan 4.420 nan 0.000 0.226 204 P C 0.681 177.621 177.300 -0.600 0.000 1.783 204 P CA 0.243 62.360 63.100 -1.638 0.000 0.980 204 P CB 0.163 30.957 31.700 -1.511 0.000 1.967 205 G N 2.100 110.786 108.800 -0.188 0.000 2.432 205 G HA2 0.091 4.073 3.960 0.037 0.000 0.239 205 G HA3 0.091 4.073 3.960 0.037 0.000 0.239 205 G C 0.506 175.546 174.900 0.232 0.000 1.291 205 G CA -0.311 44.816 45.100 0.047 0.000 0.863 205 G HN 0.332 nan 8.290 nan 0.000 0.560 206 D N -1.170 119.298 120.400 0.114 0.000 2.501 206 D HA 0.161 4.823 4.640 0.037 0.000 0.224 206 D C 0.582 176.906 176.300 0.040 0.000 1.202 206 D CA 0.191 54.261 54.000 0.116 0.000 0.829 206 D CB 0.123 40.984 40.800 0.102 0.000 1.023 206 D HN 0.500 nan 8.370 nan 0.000 0.499 207 S N -1.695 114.008 115.700 0.005 0.000 2.615 207 S HA 0.251 4.743 4.470 0.037 0.000 0.268 207 S C 0.480 175.035 174.600 -0.075 0.000 1.146 207 S CA -0.810 57.370 58.200 -0.034 0.000 0.818 207 S CB 1.329 64.498 63.200 -0.052 0.000 1.111 207 S HN -0.131 nan 8.310 nan 0.000 0.465 208 E N -0.087 120.060 120.200 -0.089 0.000 2.085 208 E HA -0.126 4.246 4.350 0.037 0.000 0.194 208 E C 1.495 177.947 176.600 -0.246 0.000 0.994 208 E CA 1.479 57.804 56.400 -0.126 0.000 0.801 208 E CB -0.255 29.392 29.700 -0.088 0.000 0.743 208 E HN 0.555 nan 8.360 nan 0.000 0.453 209 I N 1.305 121.690 120.570 -0.309 0.000 2.500 209 I HA -0.182 4.010 4.170 0.037 0.000 0.252 209 I C 1.852 177.580 176.117 -0.647 0.000 1.142 209 I CA 1.216 62.151 61.300 -0.609 0.000 1.451 209 I CB 0.017 37.652 38.000 -0.608 0.000 1.093 209 I HN -0.039 nan 8.210 nan 0.000 0.430 210 D N -0.524 119.682 120.400 -0.325 0.000 2.117 210 D HA -0.268 4.394 4.640 0.037 0.000 0.197 210 D C 2.142 178.320 176.300 -0.203 0.000 0.987 210 D CA 1.208 55.093 54.000 -0.192 0.000 0.829 210 D CB -0.001 40.747 40.800 -0.087 0.000 0.961 210 D HN 0.282 nan 8.370 nan 0.000 0.460 211 Q N -0.402 119.281 119.800 -0.195 0.000 2.020 211 Q HA -0.104 4.258 4.340 0.037 0.000 0.202 211 Q C 1.982 177.784 176.000 -0.329 0.000 0.982 211 Q CA 1.111 56.807 55.803 -0.178 0.000 0.838 211 Q CB -0.653 28.030 28.738 -0.092 0.000 0.899 211 Q HN 0.305 nan 8.270 nan 0.000 0.423 212 L N -0.462 120.486 121.223 -0.458 0.000 2.012 212 L HA -0.139 4.223 4.340 0.037 0.000 0.210 212 L C 2.039 178.371 176.870 -0.897 0.000 1.073 212 L CA 1.763 56.156 54.840 -0.744 0.000 0.748 212 L CB -0.968 40.563 42.059 -0.881 0.000 0.891 212 L HN 0.303 nan 8.230 nan 0.000 0.431 213 F N -0.374 119.112 119.950 -0.772 0.000 2.325 213 F HA -0.038 4.510 4.527 0.035 0.000 0.299 213 F C 2.575 177.978 175.800 -0.661 0.000 1.090 213 F CA 0.586 58.169 58.000 -0.696 0.000 1.392 213 F CB -0.881 37.910 39.000 -0.350 0.000 1.053 213 F HN 0.141 nan 8.300 nan 0.000 0.521 214 R N 0.168 120.494 120.500 -0.290 0.000 2.075 214 R HA -0.109 4.253 4.340 0.037 0.000 0.232 214 R C 2.269 178.394 176.300 -0.292 0.000 1.126 214 R CA 1.369 57.326 56.100 -0.239 0.000 0.963 214 R CB -0.515 29.720 30.300 -0.108 0.000 0.858 214 R HN 0.233 nan 8.270 nan 0.000 0.435 215 I N 0.253 120.500 120.570 -0.538 0.000 2.163 215 I HA -0.294 3.898 4.170 0.037 0.000 0.243 215 I C 1.821 177.949 176.117 0.018 0.000 1.085 215 I CA 1.248 62.144 61.300 -0.673 0.000 1.347 215 I CB -0.268 37.442 38.000 -0.484 0.000 1.044 215 I HN 0.056 nan 8.210 nan 0.000 0.408 216 F N 1.048 120.953 119.950 -0.074 0.000 2.171 216 F HA -0.121 4.429 4.527 0.038 0.000 0.300 216 F C 2.643 178.401 175.800 -0.070 0.000 1.090 216 F CA 1.076 59.119 58.000 0.073 0.000 1.293 216 F CB -1.253 37.845 39.000 0.162 0.000 1.013 216 F HN -0.008 nan 8.300 nan 0.000 0.486 217 R N -0.566 119.761 120.500 -0.289 0.000 2.096 217 R HA -0.118 4.244 4.340 0.037 0.000 0.235 217 R C 2.086 178.338 176.300 -0.081 0.000 1.127 217 R CA 1.913 57.724 56.100 -0.483 0.000 0.968 217 R CB -0.565 29.331 30.300 -0.674 0.000 0.861 217 R HN 0.207 nan 8.270 nan 0.000 0.440 218 T N 0.402 114.979 114.554 0.038 0.000 2.901 218 T HA 0.081 4.453 4.350 0.037 0.000 0.252 218 T C 1.535 176.334 174.700 0.164 0.000 1.035 218 T CA 0.736 62.896 62.100 0.100 0.000 1.142 218 T CB 0.179 69.183 68.868 0.225 0.000 0.869 218 T HN 0.105 nan 8.240 nan 0.000 0.442 219 L N 0.332 121.709 121.223 0.257 0.000 2.640 219 L HA 0.405 4.767 4.340 0.037 0.000 0.230 219 L C 0.982 178.106 176.870 0.423 0.000 1.123 219 L CA -0.318 54.713 54.840 0.319 0.000 0.900 219 L CB -0.062 42.133 42.059 0.226 0.000 1.146 219 L HN 0.405 nan 8.230 nan 0.000 0.484 220 G N 0.406 109.439 108.800 0.388 0.000 2.895 220 G HA2 -0.193 3.789 3.960 0.037 0.000 0.686 220 G HA3 -0.193 3.789 3.960 0.037 0.000 0.686 220 G C -0.196 174.883 174.900 0.298 0.000 1.108 220 G CA -0.828 44.483 45.100 0.351 0.000 0.761 220 G HN -0.060 nan 8.290 nan 0.000 0.611 221 T N 5.257 119.886 114.554 0.125 0.000 2.831 221 T HA 0.380 4.752 4.350 0.037 0.000 0.291 221 T C -1.194 173.291 174.700 -0.358 0.000 0.981 221 T CA 0.546 62.434 62.100 -0.353 0.000 1.174 221 T CB 0.716 69.494 68.868 -0.150 0.000 0.929 221 T HN 0.631 nan 8.240 nan 0.000 0.532 222 P HA 0.291 nan 4.420 nan 0.000 0.275 222 P C -0.783 176.388 177.300 -0.215 0.000 1.228 222 P CA -0.381 62.410 63.100 -0.515 0.000 0.786 222 P CB 0.842 32.067 31.700 -0.792 0.000 0.927 223 D N 0.078 120.422 120.400 -0.094 0.000 2.781 223 D HA 0.159 4.821 4.640 0.037 0.000 0.295 223 D C 0.756 177.022 176.300 -0.057 0.000 1.143 223 D CA -0.556 53.395 54.000 -0.082 0.000 1.076 223 D CB 0.183 40.962 40.800 -0.035 0.000 1.444 223 D HN 0.097 nan 8.370 nan 0.000 0.567 224 E N -0.486 119.667 120.200 -0.079 0.000 2.265 224 E HA -0.036 4.336 4.350 0.037 0.000 0.196 224 E C 1.953 178.560 176.600 0.011 0.000 0.996 224 E CA 0.534 56.900 56.400 -0.056 0.000 0.832 224 E CB -0.078 29.575 29.700 -0.078 0.000 0.756 224 E HN 0.341 nan 8.360 nan 0.000 0.491 225 V N 1.123 121.051 119.914 0.023 0.000 2.255 225 V HA -0.203 3.939 4.120 0.037 0.000 0.243 225 V C 2.633 178.775 176.094 0.079 0.000 1.038 225 V CA 1.814 64.140 62.300 0.044 0.000 1.008 225 V CB -0.712 31.135 31.823 0.040 0.000 0.645 225 V HN 0.228 nan 8.190 nan 0.000 0.449 226 V N -4.330 115.651 119.914 0.113 0.000 2.719 226 V HA -0.017 4.125 4.120 0.037 0.000 0.252 226 V C 0.876 177.114 176.094 0.241 0.000 1.065 226 V CA 0.815 63.215 62.300 0.166 0.000 1.086 226 V CB -0.185 31.774 31.823 0.228 0.000 0.700 226 V HN 0.601 nan 8.190 nan 0.000 0.467 227 W N 2.150 123.451 121.300 0.001 0.000 2.330 227 W HA 0.587 5.269 4.660 0.036 0.000 0.286 227 W C -3.321 173.174 176.519 -0.041 0.000 1.019 227 W CA -3.419 53.927 57.345 0.000 0.000 1.485 227 W CB 0.780 30.233 29.460 -0.011 0.000 1.457 227 W HN 0.119 nan 8.180 nan 0.000 0.359 228 P HA 0.185 nan 4.420 nan 0.000 0.260 228 P C 0.880 178.209 177.300 0.047 0.000 1.185 228 P CA 2.503 65.667 63.100 0.106 0.000 0.763 228 P CB 0.577 32.339 31.700 0.104 0.000 0.776 229 G N 2.030 110.768 108.800 -0.103 0.000 2.176 229 G HA2 -0.299 3.683 3.960 0.037 0.000 0.232 229 G HA3 -0.299 3.683 3.960 0.037 0.000 0.232 229 G C 0.979 175.644 174.900 -0.391 0.000 0.986 229 G CA 0.106 45.102 45.100 -0.174 0.000 0.643 229 G HN 0.498 nan 8.290 nan 0.000 0.522 230 V N 1.820 121.359 119.914 -0.624 0.000 2.343 230 V HA -0.111 4.031 4.120 0.037 0.000 0.247 230 V C 3.052 178.614 176.094 -0.887 0.000 1.051 230 V CA 3.906 65.619 62.300 -0.978 0.000 1.036 230 V CB -0.539 30.636 31.823 -1.081 0.000 0.654 230 V HN 1.115 nan 8.190 nan 0.000 0.451 231 T N -2.043 111.970 114.554 -0.902 0.000 3.098 231 T HA -0.095 4.277 4.350 0.037 0.000 0.266 231 T C 1.609 176.011 174.700 -0.497 0.000 1.145 231 T CA 1.380 62.775 62.100 -1.175 0.000 1.092 231 T CB -0.415 68.026 68.868 -0.712 0.000 0.908 231 T HN 0.705 nan 8.240 nan 0.000 0.526 232 S N -0.118 115.379 115.700 -0.338 0.000 2.540 232 S HA 0.367 4.859 4.470 0.037 0.000 0.218 232 S C 0.718 175.253 174.600 -0.108 0.000 0.977 232 S CA -0.784 57.319 58.200 -0.162 0.000 0.918 232 S CB -0.561 62.562 63.200 -0.129 0.000 0.806 232 S HN 0.461 nan 8.310 nan 0.000 0.496 233 M N 1.915 121.430 119.600 -0.142 0.000 2.245 233 M HA 0.209 4.711 4.480 0.037 0.000 0.330 233 M C -1.576 174.736 176.300 0.018 0.000 1.098 233 M CA -1.528 53.735 55.300 -0.063 0.000 1.172 233 M CB 0.075 32.611 32.600 -0.106 0.000 1.467 233 M HN -0.015 nan 8.290 nan 0.000 0.454 234 P HA -0.159 nan 4.420 nan 0.000 0.216 234 P C 0.116 177.442 177.300 0.043 0.000 1.153 234 P CA 1.419 64.533 63.100 0.023 0.000 0.858 234 P CB 0.141 31.849 31.700 0.013 0.000 0.789 235 D N -3.171 117.277 120.400 0.079 0.000 2.368 235 D HA 0.024 4.686 4.640 0.037 0.000 0.218 235 D C 0.229 176.617 176.300 0.146 0.000 1.112 235 D CA -0.265 53.793 54.000 0.096 0.000 0.834 235 D CB -0.576 40.288 40.800 0.107 0.000 0.953 235 D HN 0.222 nan 8.370 nan 0.000 0.505 236 Y N 2.677 122.986 120.300 0.015 0.000 2.425 236 Y HA 0.109 4.681 4.550 0.036 0.000 0.331 236 Y C 0.052 175.697 175.900 -0.425 0.000 1.157 236 Y CA -0.056 58.001 58.100 -0.072 0.000 1.372 236 Y CB 0.500 38.910 38.460 -0.082 0.000 1.253 236 Y HN -0.321 nan 8.280 nan 0.000 0.536 237 K N 7.046 126.236 120.400 -2.017 0.000 2.397 237 K HA 0.274 4.616 4.320 0.037 0.000 0.253 237 K C -2.511 173.249 176.600 -1.400 0.000 0.932 237 K CA -1.924 53.560 56.287 -1.338 0.000 0.795 237 K CB 1.692 33.650 32.500 -0.903 0.000 1.159 237 K HN 0.342 nan 8.250 nan 0.000 0.424 238 P HA -0.195 nan 4.420 nan 0.000 0.218 238 P C 1.016 178.178 177.300 -0.231 0.000 1.146 238 P CA 1.329 64.289 63.100 -0.233 0.000 0.813 238 P CB 0.196 31.849 31.700 -0.080 0.000 0.778 239 S N -2.666 112.869 115.700 -0.276 0.000 2.603 239 S HA 0.017 4.509 4.470 0.037 0.000 0.220 239 S C 0.548 175.137 174.600 -0.020 0.000 0.967 239 S CA -0.307 57.814 58.200 -0.132 0.000 0.920 239 S CB -1.135 62.011 63.200 -0.089 0.000 0.773 239 S HN -0.153 nan 8.310 nan 0.000 0.529 240 F N 3.642 123.537 119.950 -0.093 0.000 2.623 240 F HA 0.314 4.864 4.527 0.040 0.000 0.383 240 F C -2.000 173.679 175.800 -0.201 0.000 1.077 240 F CA -2.573 55.415 58.000 -0.020 0.000 1.268 240 F CB -0.764 38.290 39.000 0.091 0.000 1.053 240 F HN 0.073 nan 8.300 nan 0.000 0.571 241 P HA 0.060 nan 4.420 nan 0.000 0.268 241 P C -1.076 175.888 177.300 -0.560 0.000 1.208 241 P CA -0.100 62.625 63.100 -0.626 0.000 0.777 241 P CB 0.472 31.386 31.700 -1.310 0.000 0.875 242 K N 2.079 122.191 120.400 -0.480 0.000 2.334 242 K HA 0.308 4.650 4.320 0.037 0.000 0.265 242 K C -0.746 175.705 176.600 -0.248 0.000 1.039 242 K CA -0.283 55.864 56.287 -0.233 0.000 0.920 242 K CB 0.841 33.269 32.500 -0.122 0.000 1.160 242 K HN 0.452 nan 8.250 nan 0.000 0.451 243 W N 1.643 122.939 121.300 -0.007 0.000 2.512 243 W HA 0.510 5.196 4.660 0.044 0.000 0.335 243 W C 0.187 176.735 176.519 0.047 0.000 1.088 243 W CA -1.163 56.197 57.345 0.026 0.000 1.236 243 W CB 1.585 31.081 29.460 0.060 0.000 1.307 243 W HN 0.496 nan 8.180 nan 0.000 0.567 244 A N 3.268 126.258 122.820 0.284 0.000 2.327 244 A HA 0.425 4.767 4.320 0.037 0.000 0.283 244 A C 0.271 177.983 177.584 0.214 0.000 1.127 244 A CA -0.585 51.572 52.037 0.200 0.000 0.810 244 A CB 0.426 19.510 19.000 0.140 0.000 1.066 244 A HN 0.689 nan 8.150 nan 0.000 0.492 245 R N 1.312 121.931 120.500 0.199 0.000 2.623 245 R HA 0.108 4.470 4.340 0.037 0.000 0.271 245 R C -0.511 175.887 176.300 0.164 0.000 1.043 245 R CA -0.031 56.193 56.100 0.207 0.000 1.083 245 R CB 0.326 30.760 30.300 0.223 0.000 0.974 245 R HN 0.738 nan 8.270 nan 0.000 0.436 246 Q N 1.991 121.880 119.800 0.148 0.000 2.230 246 Q HA 0.104 4.466 4.340 0.037 0.000 0.248 246 Q C -0.695 175.399 176.000 0.158 0.000 0.915 246 Q CA -0.416 55.450 55.803 0.105 0.000 0.900 246 Q CB 1.224 29.983 28.738 0.035 0.000 1.229 246 Q HN 0.587 nan 8.270 nan 0.000 0.439 247 D N 0.692 121.170 120.400 0.131 0.000 2.455 247 D HA -0.030 4.632 4.640 0.037 0.000 0.241 247 D C 0.365 176.783 176.300 0.196 0.000 1.138 247 D CA 0.059 54.163 54.000 0.174 0.000 0.877 247 D CB 0.470 41.327 40.800 0.095 0.000 1.187 247 D HN 0.300 nan 8.370 nan 0.000 0.451 248 F N 1.258 121.178 119.950 -0.050 0.000 2.451 248 F HA -0.144 4.408 4.527 0.042 0.000 0.299 248 F C 2.639 178.380 175.800 -0.098 0.000 1.101 248 F CA 0.801 58.745 58.000 -0.093 0.000 1.436 248 F CB -0.635 38.296 39.000 -0.115 0.000 1.074 248 F HN 0.382 nan 8.300 nan 0.000 0.553 249 S N 0.143 115.903 115.700 0.100 0.000 2.399 249 S HA -0.272 4.220 4.470 0.037 0.000 0.231 249 S C 1.985 176.572 174.600 -0.023 0.000 1.022 249 S CA 1.421 59.636 58.200 0.024 0.000 0.983 249 S CB -0.507 62.709 63.200 0.027 0.000 0.803 249 S HN 0.479 nan 8.310 nan 0.000 0.480 250 K N 1.176 121.559 120.400 -0.028 0.000 2.186 250 K HA 0.179 4.521 4.320 0.037 0.000 0.202 250 K C 1.735 178.258 176.600 -0.127 0.000 1.052 250 K CA 0.996 57.245 56.287 -0.062 0.000 0.965 250 K CB -0.299 32.178 32.500 -0.038 0.000 0.746 250 K HN 0.261 nan 8.250 nan 0.000 0.457 251 V N 0.847 120.642 119.914 -0.198 0.000 2.346 251 V HA -0.074 4.068 4.120 0.037 0.000 0.244 251 V C 1.398 177.300 176.094 -0.320 0.000 1.037 251 V CA 1.350 63.454 62.300 -0.326 0.000 1.029 251 V CB 0.328 31.796 31.823 -0.592 0.000 0.663 251 V HN 0.377 nan 8.190 nan 0.000 0.454 252 V N -3.364 116.378 119.914 -0.287 0.000 2.699 252 V HA 0.420 4.562 4.120 0.037 0.000 0.311 252 V C -1.601 174.388 176.094 -0.174 0.000 1.160 252 V CA -1.466 60.674 62.300 -0.267 0.000 1.313 252 V CB 0.062 31.669 31.823 -0.360 0.000 1.553 252 V HN 0.238 nan 8.190 nan 0.000 0.630 253 P HA -0.166 nan 4.420 nan 0.000 0.218 253 P C -0.946 176.314 177.300 -0.066 0.000 1.165 253 P CA 2.713 65.763 63.100 -0.084 0.000 0.922 253 P CB -1.228 30.427 31.700 -0.075 0.000 0.794 254 P HA -0.061 nan 4.420 nan 0.000 0.222 254 P C 0.647 177.930 177.300 -0.028 0.000 1.147 254 P CA 0.539 63.615 63.100 -0.040 0.000 0.790 254 P CB -0.231 31.446 31.700 -0.037 0.000 0.780 255 L N 2.301 123.488 121.223 -0.061 0.000 2.499 255 L HA 0.058 4.420 4.340 0.037 0.000 0.273 255 L C 0.496 177.363 176.870 -0.006 0.000 1.195 255 L CA -0.186 54.624 54.840 -0.049 0.000 0.882 255 L CB -0.303 41.652 42.059 -0.173 0.000 1.133 255 L HN -0.072 nan 8.230 nan 0.000 0.483 256 D N 1.967 122.402 120.400 0.058 0.000 2.384 256 D HA -0.003 4.659 4.640 0.037 0.000 0.244 256 D C 0.784 177.115 176.300 0.053 0.000 1.251 256 D CA -0.107 53.934 54.000 0.069 0.000 0.961 256 D CB 0.451 41.318 40.800 0.112 0.000 1.116 256 D HN 0.607 nan 8.370 nan 0.000 0.484 257 E N -0.653 119.580 120.200 0.056 0.000 2.110 257 E HA -0.174 4.198 4.350 0.037 0.000 0.193 257 E C 1.206 177.846 176.600 0.066 0.000 0.988 257 E CA 1.395 57.820 56.400 0.042 0.000 0.804 257 E CB -0.183 29.540 29.700 0.038 0.000 0.745 257 E HN 0.446 nan 8.360 nan 0.000 0.458 258 D N -0.680 119.803 120.400 0.138 0.000 2.092 258 D HA -0.140 4.522 4.640 0.037 0.000 0.193 258 D C 1.888 178.221 176.300 0.056 0.000 0.994 258 D CA 1.514 55.666 54.000 0.254 0.000 0.828 258 D CB -0.748 40.284 40.800 0.387 0.000 0.963 258 D HN 0.372 nan 8.370 nan 0.000 0.450 259 G N 1.113 109.853 108.800 -0.100 0.000 2.491 259 G HA2 -0.297 3.685 3.960 0.037 0.000 0.218 259 G HA3 -0.297 3.685 3.960 0.037 0.000 0.218 259 G C 1.692 176.404 174.900 -0.312 0.000 1.180 259 G CA 0.572 45.319 45.100 -0.590 0.000 0.774 259 G HN 0.233 nan 8.290 nan 0.000 0.562 260 R N 0.233 120.638 120.500 -0.158 0.000 2.092 260 R HA -0.022 4.340 4.340 0.037 0.000 0.231 260 R C 2.878 179.080 176.300 -0.165 0.000 1.119 260 R CA 1.290 57.335 56.100 -0.091 0.000 0.970 260 R CB -0.502 29.790 30.300 -0.013 0.000 0.864 260 R HN 0.440 nan 8.270 nan 0.000 0.440 261 S N 1.152 116.774 115.700 -0.129 0.000 2.355 261 S HA -0.059 4.433 4.470 0.037 0.000 0.222 261 S C 1.939 176.433 174.600 -0.177 0.000 1.031 261 S CA 0.610 58.747 58.200 -0.105 0.000 0.993 261 S CB -0.096 63.148 63.200 0.074 0.000 0.859 261 S HN 0.298 nan 8.310 nan 0.000 0.453 262 L N 0.724 121.725 121.223 -0.370 0.000 2.017 262 L HA -0.069 4.293 4.340 0.037 0.000 0.208 262 L C 2.487 179.217 176.870 -0.232 0.000 1.073 262 L CA 1.715 56.236 54.840 -0.532 0.000 0.745 262 L CB -0.528 41.013 42.059 -0.863 0.000 0.894 262 L HN 0.434 nan 8.230 nan 0.000 0.432 263 L N -0.454 120.697 121.223 -0.120 0.000 2.042 263 L HA -0.242 4.120 4.340 0.037 0.000 0.210 263 L C 2.750 179.581 176.870 -0.066 0.000 1.076 263 L CA 2.211 57.052 54.840 0.002 0.000 0.749 263 L CB -0.702 41.340 42.059 -0.030 0.000 0.893 263 L HN 0.275 nan 8.230 nan 0.000 0.432 264 S N -1.249 114.279 115.700 -0.285 0.000 2.382 264 S HA -0.247 4.245 4.470 0.037 0.000 0.228 264 S C 1.937 176.187 174.600 -0.584 0.000 1.027 264 S CA 1.587 59.442 58.200 -0.574 0.000 0.991 264 S CB -0.241 62.414 63.200 -0.909 0.000 0.823 264 S HN 0.703 nan 8.310 nan 0.000 0.469 265 Q N -0.215 119.282 119.800 -0.506 0.000 2.167 265 Q HA 0.048 4.410 4.340 0.037 0.000 0.202 265 Q C 2.185 178.014 176.000 -0.284 0.000 0.970 265 Q CA 1.291 56.758 55.803 -0.560 0.000 0.855 265 Q CB -0.181 28.458 28.738 -0.166 0.000 0.911 265 Q HN 0.602 nan 8.270 nan 0.000 0.438 266 M N -0.136 119.367 119.600 -0.162 0.000 2.394 266 M HA -0.048 4.454 4.480 0.037 0.000 0.264 266 M C 1.139 177.402 176.300 -0.062 0.000 1.073 266 M CA 0.994 56.266 55.300 -0.046 0.000 1.111 266 M CB 0.317 32.909 32.600 -0.013 0.000 1.401 266 M HN 0.146 nan 8.290 nan 0.000 0.448 267 L N -1.253 119.873 121.223 -0.162 0.000 2.872 267 L HA 0.189 4.551 4.340 0.037 0.000 0.245 267 L C -0.033 176.862 176.870 0.042 0.000 1.211 267 L CA -0.368 54.344 54.840 -0.214 0.000 1.013 267 L CB -0.558 41.318 42.059 -0.306 0.000 1.326 267 L HN 0.205 nan 8.230 nan 0.000 0.525 268 H N -1.278 117.828 119.070 0.061 0.000 3.001 268 H HA -0.077 4.502 4.556 0.038 0.000 0.334 268 H C 0.551 175.878 175.328 -0.003 0.000 1.034 268 H CA -0.081 55.978 56.048 0.018 0.000 1.420 268 H CB 0.948 30.713 29.762 0.007 0.000 1.405 268 H HN 0.028 nan 8.280 nan 0.000 0.593 269 Y N 0.859 121.217 120.300 0.096 0.000 2.070 269 Y HA -0.223 4.349 4.550 0.038 0.000 0.280 269 Y C 1.512 176.717 175.900 -1.157 0.000 1.148 269 Y CA 1.474 59.357 58.100 -0.361 0.000 1.125 269 Y CB -0.174 38.226 38.460 -0.098 0.000 0.975 269 Y HN 0.656 nan 8.280 nan 0.000 0.492 270 D N 0.956 120.889 120.400 -0.779 0.000 2.389 270 D HA -0.020 4.642 4.640 0.037 0.000 0.263 270 D C -1.897 174.173 176.300 -0.382 0.000 1.255 270 D CA -1.446 52.034 54.000 -0.867 0.000 0.914 270 D CB 1.121 41.738 40.800 -0.305 0.000 1.116 270 D HN 0.068 nan 8.370 nan 0.000 0.502 271 P HA -0.123 nan 4.420 nan 0.000 0.218 271 P C 1.058 178.366 177.300 0.012 0.000 1.148 271 P CA 0.869 63.938 63.100 -0.050 0.000 0.822 271 P CB 0.228 31.951 31.700 0.039 0.000 0.784 272 N N -0.438 118.270 118.700 0.013 0.000 2.309 272 N HA -0.125 4.637 4.740 0.037 0.000 0.182 272 N C 1.436 176.958 175.510 0.021 0.000 1.018 272 N CA 1.152 54.221 53.050 0.031 0.000 0.876 272 N CB -0.241 38.272 38.487 0.044 0.000 0.972 272 N HN 0.054 nan 8.380 nan 0.000 0.434 273 K N -0.331 120.062 120.400 -0.011 0.000 2.314 273 K HA 0.064 4.406 4.320 0.037 0.000 0.198 273 K C 0.435 177.100 176.600 0.109 0.000 1.045 273 K CA -0.183 56.090 56.287 -0.024 0.000 0.988 273 K CB 0.266 32.651 32.500 -0.192 0.000 0.783 273 K HN 0.092 nan 8.250 nan 0.000 0.484 274 R N 2.192 122.779 120.500 0.144 0.000 2.538 274 R HA 0.038 4.400 4.340 0.037 0.000 0.282 274 R C -0.034 176.373 176.300 0.178 0.000 1.009 274 R CA -0.010 56.224 56.100 0.222 0.000 1.063 274 R CB 0.183 30.588 30.300 0.175 0.000 0.945 274 R HN 0.099 nan 8.270 nan 0.000 0.414 275 I N 3.717 124.389 120.570 0.171 0.000 2.815 275 I HA -0.111 4.081 4.170 0.037 0.000 0.291 275 I C 0.398 176.595 176.117 0.133 0.000 1.209 275 I CA 0.549 61.934 61.300 0.141 0.000 1.431 275 I CB 0.673 38.745 38.000 0.120 0.000 1.351 275 I HN 0.858 nan 8.210 nan 0.000 0.585 276 S N 5.830 121.605 115.700 0.125 0.000 2.624 276 S HA 0.330 4.822 4.470 0.037 0.000 0.263 276 S C 1.071 175.754 174.600 0.139 0.000 1.287 276 S CA -0.197 58.083 58.200 0.133 0.000 0.990 276 S CB 1.581 64.847 63.200 0.110 0.000 0.950 276 S HN 0.794 nan 8.310 nan 0.000 0.561 277 A N 1.139 124.055 122.820 0.159 0.000 1.902 277 A HA -0.078 4.264 4.320 0.037 0.000 0.217 277 A C 2.184 179.804 177.584 0.060 0.000 1.181 277 A CA 1.708 53.807 52.037 0.103 0.000 0.623 277 A CB -0.885 18.161 19.000 0.077 0.000 0.818 277 A HN 0.934 nan 8.150 nan 0.000 0.443 278 K N -0.389 120.051 120.400 0.066 0.000 2.026 278 K HA -0.067 4.275 4.320 0.037 0.000 0.208 278 K C 2.149 178.797 176.600 0.080 0.000 1.048 278 K CA 1.186 57.503 56.287 0.049 0.000 0.929 278 K CB -0.309 32.219 32.500 0.047 0.000 0.713 278 K HN 0.364 nan 8.250 nan 0.000 0.439 279 A N 0.885 123.766 122.820 0.102 0.000 1.969 279 A HA -0.054 4.288 4.320 0.037 0.000 0.218 279 A C 2.255 179.952 177.584 0.188 0.000 1.169 279 A CA 1.654 53.770 52.037 0.130 0.000 0.635 279 A CB -0.635 18.438 19.000 0.123 0.000 0.810 279 A HN 0.470 nan 8.150 nan 0.000 0.445 280 A N -0.088 122.845 122.820 0.188 0.000 1.933 280 A HA -0.061 4.281 4.320 0.037 0.000 0.218 280 A C 2.090 179.899 177.584 0.374 0.000 1.175 280 A CA 1.468 53.666 52.037 0.270 0.000 0.628 280 A CB -0.597 18.526 19.000 0.205 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -0.962 120.367 121.223 0.176 0.000 2.191 281 L HA -0.169 4.193 4.340 0.037 0.000 0.212 281 L C 2.711 179.762 176.870 0.303 0.000 1.103 281 L CA 0.946 55.845 54.840 0.099 0.000 0.769 281 L CB -0.299 41.725 42.059 -0.058 0.000 0.908 281 L HN 0.430 nan 8.230 nan 0.000 0.438 282 A N -2.274 120.711 122.820 0.274 0.000 2.251 282 A HA -0.058 4.284 4.320 0.037 0.000 0.209 282 A C 0.928 178.681 177.584 0.281 0.000 1.187 282 A CA -0.095 52.087 52.037 0.242 0.000 0.823 282 A CB -0.624 18.467 19.000 0.152 0.000 0.846 282 A HN 0.314 nan 8.150 nan 0.000 0.486 283 H N 0.706 119.964 119.070 0.312 0.000 2.764 283 H HA 0.125 4.704 4.556 0.039 0.000 0.341 283 H C -1.846 173.606 175.328 0.207 0.000 1.072 283 H CA -1.351 54.841 56.048 0.240 0.000 1.444 283 H CB 1.217 31.122 29.762 0.238 0.000 1.458 283 H HN 0.007 nan 8.280 nan 0.000 0.572 284 P HA -0.178 nan 4.420 nan 0.000 0.220 284 P C 1.404 178.791 177.300 0.145 0.000 1.144 284 P CA 0.749 63.848 63.100 -0.002 0.000 0.800 284 P CB -0.222 31.404 31.700 -0.123 0.000 0.772 285 F N -0.307 119.758 119.950 0.193 0.000 2.184 285 F HA -0.198 4.350 4.527 0.034 0.000 0.301 285 F C 1.423 177.010 175.800 -0.355 0.000 1.076 285 F CA 1.517 59.424 58.000 -0.155 0.000 1.295 285 F CB -0.697 38.026 39.000 -0.462 0.000 1.026 285 F HN -0.154 nan 8.300 nan 0.000 0.494 286 F N -0.243 119.743 119.950 0.060 0.000 2.732 286 F HA 0.129 4.677 4.527 0.034 0.000 0.303 286 F C 2.170 177.836 175.800 -0.224 0.000 1.110 286 F CA 0.167 58.061 58.000 -0.178 0.000 1.355 286 F CB -1.080 37.902 39.000 -0.030 0.000 1.081 286 F HN 0.037 nan 8.300 nan 0.000 0.565 287 Q N 1.068 120.853 119.800 -0.025 0.000 2.096 287 Q HA -0.224 4.138 4.340 0.037 0.000 0.204 287 Q C 0.939 176.879 176.000 -0.100 0.000 0.982 287 Q CA 1.974 57.752 55.803 -0.043 0.000 0.850 287 Q CB -0.043 28.676 28.738 -0.032 0.000 0.901 287 Q HN 0.433 nan 8.270 nan 0.000 0.422 288 D N -0.578 119.729 120.400 -0.156 0.000 2.525 288 D HA 0.037 4.699 4.640 0.037 0.000 0.229 288 D C -0.117 176.062 176.300 -0.201 0.000 1.202 288 D CA -0.293 53.614 54.000 -0.155 0.000 0.828 288 D CB -0.012 40.706 40.800 -0.136 0.000 1.008 288 D HN 0.041 nan 8.370 nan 0.000 0.493 289 V N 1.236 120.995 119.914 -0.259 0.000 2.715 289 V HA 0.454 4.596 4.120 0.037 0.000 0.299 289 V C 0.334 176.279 176.094 -0.249 0.000 1.054 289 V CA 0.634 62.744 62.300 -0.317 0.000 1.077 289 V CB 1.008 32.485 31.823 -0.577 0.000 0.972 289 V HN 0.609 nan 8.190 nan 0.000 0.484 290 T N 3.183 117.629 114.554 -0.179 0.000 2.804 290 T HA 0.495 4.867 4.350 0.037 0.000 0.290 290 T C -0.666 173.992 174.700 -0.069 0.000 1.099 290 T CA -0.875 61.160 62.100 -0.109 0.000 1.011 290 T CB 1.686 70.503 68.868 -0.085 0.000 1.291 290 T HN 0.696 nan 8.240 nan 0.000 0.523 291 K N 1.881 122.260 120.400 -0.035 0.000 2.592 291 K HA 0.437 4.779 4.320 0.037 0.000 0.212 291 K C -2.633 173.953 176.600 -0.023 0.000 1.013 291 K CA -1.633 54.648 56.287 -0.011 0.000 1.034 291 K CB 0.442 32.959 32.500 0.029 0.000 1.292 291 K HN 0.430 nan 8.250 nan 0.000 0.521 292 P HA -0.015 nan 4.420 nan 0.000 0.272 292 P C -0.718 176.565 177.300 -0.028 0.000 1.240 292 P CA -0.703 62.374 63.100 -0.038 0.000 0.791 292 P CB 0.821 32.489 31.700 -0.054 0.000 0.978 293 V N 1.410 121.323 119.914 -0.003 0.000 2.432 293 V HA 0.471 4.613 4.120 0.037 0.000 0.275 293 V C -2.246 173.870 176.094 0.038 0.000 1.043 293 V CA -1.932 60.377 62.300 0.014 0.000 0.925 293 V CB 0.585 32.423 31.823 0.025 0.000 0.985 293 V HN 0.494 nan 8.190 nan 0.000 0.466 294 P HA 0.217 nan 4.420 nan 0.000 0.275 294 P C 0.155 177.553 177.300 0.164 0.000 1.228 294 P CA 0.046 63.220 63.100 0.123 0.000 0.786 294 P CB 0.997 32.696 31.700 -0.001 0.000 0.927 295 H N 3.856 123.025 119.070 0.165 0.000 2.357 295 H HA 0.005 4.582 4.556 0.034 0.000 0.301 295 H C 1.064 176.464 175.328 0.120 0.000 1.082 295 H CA 0.937 57.054 56.048 0.115 0.000 1.342 295 H CB -0.559 29.261 29.762 0.097 0.000 1.389 295 H HN 0.298 nan 8.280 nan 0.000 0.511 296 L N 0.000 121.143 121.223 -0.133 0.000 2.949 296 L HA 0.000 4.362 4.340 0.037 0.000 0.249 296 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 296 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502