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 2g8y_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGHRFDAQTL HSFIQAVFRQ XGSEEQEAKL VADHLIAANL AGHDSHGIGX DATA SEQUENCE FPSYVRSWSQ GHLQINHHAK TVKEAGAAVT LDGDRAFGQV AAHEAXALGI DATA SEQUENCE EKAHQHGIAA VALHNSHHIG RIGYWAEQCA AAGFVSIHFV SVVGIPXVAP DATA SEQUENCE FHGRDSRFGT NPFCVVFPRK DNFPLLLDYA TSAIAFGKTR VAWHKGVPVP DATA SEQUENCE PGCLIDVNGV PTTNPAVXQE SPLGSLLTFA EHKGYALAAX CEILGGALSG DATA SEQUENCE GKTTHQETLQ TSPDAILNCX TTIIINPELF GAPDCNAQTE AFAEWVKASP DATA SEQUENCE HDDDKPILLP GEWEVNTRRE RQKQGIPLDA GSWQAICDAA RQIGXPEETL DATA SEQUENCE QAFCQQLAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.416 174.600 -0.306 0.000 1.055 3 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 3 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 4 G N 2.196 110.815 108.800 -0.301 0.000 2.631 4 G HA2 0.476 4.436 3.960 0.000 0.000 0.271 4 G HA3 0.476 4.436 3.960 0.000 0.000 0.271 4 G C -0.367 174.119 174.900 -0.689 0.000 1.302 4 G CA -0.226 44.612 45.100 -0.436 0.000 1.002 4 G HN 0.773 nan 8.290 nan 0.000 0.519 5 H N -0.587 118.360 119.070 -0.205 0.000 2.894 5 H HA 0.488 5.045 4.556 0.000 0.000 0.368 5 H C -0.496 174.532 175.328 -0.501 0.000 1.181 5 H CA -0.821 54.935 56.048 -0.486 0.000 1.146 5 H CB 1.836 31.033 29.762 -0.942 0.000 1.839 5 H HN 0.235 nan 8.280 nan 0.000 0.557 6 R N 1.475 121.697 120.500 -0.463 0.000 2.393 6 R HA 0.338 4.679 4.340 0.000 0.000 0.315 6 R C -1.224 174.783 176.300 -0.488 0.000 0.952 6 R CA -0.608 55.291 56.100 -0.335 0.000 0.842 6 R CB 0.912 31.096 30.300 -0.194 0.000 1.163 6 R HN 0.338 nan 8.270 nan 0.000 0.450 7 F N 0.671 120.546 119.950 -0.126 0.000 2.458 7 F HA 0.146 4.673 4.527 0.000 0.000 0.336 7 F C 0.776 176.527 175.800 -0.082 0.000 1.114 7 F CA -1.087 56.821 58.000 -0.152 0.000 0.987 7 F CB 1.356 40.215 39.000 -0.235 0.000 1.130 7 F HN 0.434 nan 8.300 nan 0.000 0.458 8 D N 2.295 122.760 120.400 0.108 0.000 2.487 8 D HA 0.193 4.833 4.640 0.000 0.000 0.243 8 D C 1.029 177.389 176.300 0.100 0.000 1.154 8 D CA 0.414 54.459 54.000 0.075 0.000 0.876 8 D CB 1.291 42.125 40.800 0.056 0.000 1.161 8 D HN 0.639 nan 8.370 nan 0.000 0.478 9 A N 3.614 126.478 122.820 0.073 0.000 1.902 9 A HA -0.254 4.066 4.320 0.000 0.000 0.217 9 A C 1.966 179.611 177.584 0.102 0.000 1.181 9 A CA 1.783 53.868 52.037 0.080 0.000 0.623 9 A CB -0.751 18.277 19.000 0.047 0.000 0.818 9 A HN 0.700 nan 8.150 nan 0.000 0.443 10 Q N -0.080 119.766 119.800 0.076 0.000 2.050 10 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 10 Q C 1.966 178.062 176.000 0.160 0.000 0.980 10 Q CA 2.719 58.574 55.803 0.086 0.000 0.840 10 Q CB -1.083 27.679 28.738 0.041 0.000 0.898 10 Q HN 0.571 nan 8.270 nan 0.000 0.424 11 T N 1.112 115.756 114.554 0.149 0.000 2.746 11 T HA -0.141 4.209 4.350 0.000 0.000 0.267 11 T C 1.620 176.455 174.700 0.225 0.000 1.039 11 T CA 1.247 63.466 62.100 0.198 0.000 1.142 11 T CB -0.384 68.587 68.868 0.171 0.000 0.866 11 T HN 0.234 nan 8.240 nan 0.000 0.444 12 L N 0.783 122.103 121.223 0.163 0.000 2.093 12 L HA -0.065 4.275 4.340 0.000 0.000 0.208 12 L C 2.398 179.361 176.870 0.156 0.000 1.085 12 L CA 1.718 56.627 54.840 0.116 0.000 0.755 12 L CB -0.756 41.323 42.059 0.034 0.000 0.904 12 L HN 0.372 nan 8.230 nan 0.000 0.435 13 H N -1.427 117.688 119.070 0.074 0.000 2.352 13 H HA -0.168 4.388 4.556 0.000 0.000 0.299 13 H C 2.275 177.631 175.328 0.046 0.000 1.097 13 H CA 1.723 57.800 56.048 0.049 0.000 1.311 13 H CB 0.056 29.845 29.762 0.045 0.000 1.377 13 H HN 0.478 nan 8.280 nan 0.000 0.504 14 S N -0.199 115.645 115.700 0.240 0.000 2.359 14 S HA -0.199 4.271 4.470 0.000 0.000 0.224 14 S C 2.123 176.765 174.600 0.070 0.000 1.035 14 S CA 1.461 59.805 58.200 0.240 0.000 1.018 14 S CB -0.773 62.652 63.200 0.375 0.000 0.876 14 S HN 0.480 nan 8.310 nan 0.000 0.448 15 F N 1.933 121.739 119.950 -0.241 0.000 2.075 15 F HA -0.009 4.518 4.527 0.000 0.000 0.297 15 F C 1.910 177.347 175.800 -0.604 0.000 1.113 15 F CA 1.613 59.086 58.000 -0.879 0.000 1.218 15 F CB -0.562 38.008 39.000 -0.716 0.000 0.984 15 F HN 0.231 nan 8.300 nan 0.000 0.472 16 I N 0.178 120.454 120.570 -0.490 0.000 2.208 16 I HA -0.357 3.813 4.170 0.000 0.000 0.245 16 I C 2.599 178.457 176.117 -0.431 0.000 1.097 16 I CA 1.851 62.838 61.300 -0.522 0.000 1.363 16 I CB -0.678 37.198 38.000 -0.205 0.000 1.051 16 I HN 0.325 nan 8.210 nan 0.000 0.413 17 Q N 0.757 120.337 119.800 -0.367 0.000 2.084 17 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 17 Q C 2.324 178.187 176.000 -0.229 0.000 0.978 17 Q CA 1.943 57.592 55.803 -0.256 0.000 0.844 17 Q CB -0.107 28.480 28.738 -0.251 0.000 0.898 17 Q HN 0.565 nan 8.270 nan 0.000 0.426 18 A N -0.312 122.328 122.820 -0.300 0.000 1.933 18 A HA -0.134 4.186 4.320 0.000 0.000 0.218 18 A C 2.168 179.512 177.584 -0.400 0.000 1.175 18 A CA 1.423 53.316 52.037 -0.240 0.000 0.628 18 A CB -0.619 18.303 19.000 -0.129 0.000 0.814 18 A HN 0.320 nan 8.150 nan 0.000 0.444 19 V N -1.490 117.977 119.914 -0.745 0.000 2.453 19 V HA -0.173 3.947 4.120 0.000 0.000 0.247 19 V C 2.215 177.848 176.094 -0.768 0.000 1.048 19 V CA 1.754 63.492 62.300 -0.937 0.000 1.049 19 V CB -0.763 30.080 31.823 -1.633 0.000 0.672 19 V HN 0.585 nan 8.190 nan 0.000 0.457 20 F N -0.084 119.590 119.950 -0.460 0.000 2.259 20 F HA -0.027 4.500 4.527 0.000 0.000 0.298 20 F C 2.497 178.161 175.800 -0.227 0.000 1.088 20 F CA 0.904 58.725 58.000 -0.298 0.000 1.358 20 F CB -0.393 38.402 39.000 -0.341 0.000 1.040 20 F HN 0.015 nan 8.300 nan 0.000 0.505 21 R N 0.391 120.846 120.500 -0.075 0.000 2.073 21 R HA -0.114 4.226 4.340 0.000 0.000 0.234 21 R C 1.360 177.617 176.300 -0.071 0.000 1.134 21 R CA 0.668 56.732 56.100 -0.060 0.000 0.952 21 R CB -1.007 29.265 30.300 -0.046 0.000 0.850 21 R HN 0.291 nan 8.270 nan 0.000 0.433 25 S N 1.575 117.252 115.700 -0.039 0.000 2.549 25 S HA 0.282 4.753 4.470 0.000 0.000 0.286 25 S C 0.516 175.107 174.600 -0.014 0.000 1.314 25 S CA 0.033 58.226 58.200 -0.012 0.000 1.062 25 S CB 1.295 64.473 63.200 -0.037 0.000 0.865 25 S HN 0.469 nan 8.310 nan 0.000 0.498 26 E N 1.220 121.419 120.200 -0.002 0.000 2.416 26 E HA 0.011 4.361 4.350 0.000 0.000 0.254 26 E C 1.353 177.945 176.600 -0.013 0.000 1.241 26 E CA -0.282 56.121 56.400 0.006 0.000 0.969 26 E CB 0.374 30.093 29.700 0.031 0.000 0.999 26 E HN 0.776 nan 8.360 nan 0.000 0.481 27 E N 0.685 120.885 120.200 0.000 0.000 2.038 27 E HA -0.344 4.006 4.350 0.000 0.000 0.195 27 E C 1.936 178.525 176.600 -0.018 0.000 1.000 27 E CA 1.661 58.058 56.400 -0.005 0.000 0.803 27 E CB 0.087 29.794 29.700 0.011 0.000 0.750 27 E HN 0.390 nan 8.360 nan 0.000 0.448 28 Q N 1.007 120.805 119.800 -0.004 0.000 2.050 28 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 28 Q C 1.893 177.857 176.000 -0.060 0.000 0.980 28 Q CA 2.268 58.065 55.803 -0.010 0.000 0.840 28 Q CB -0.246 28.510 28.738 0.029 0.000 0.898 28 Q HN 0.410 nan 8.270 nan 0.000 0.424 29 E N -0.757 119.401 120.200 -0.071 0.000 2.049 29 E HA -0.255 4.095 4.350 0.000 0.000 0.198 29 E C 1.771 178.197 176.600 -0.290 0.000 1.007 29 E CA 1.451 57.752 56.400 -0.166 0.000 0.809 29 E CB -0.382 29.238 29.700 -0.133 0.000 0.749 29 E HN 0.453 nan 8.360 nan 0.000 0.450 30 A N 1.330 124.018 122.820 -0.220 0.000 1.933 30 A HA -0.236 4.085 4.320 0.000 0.000 0.218 30 A C 2.152 179.591 177.584 -0.243 0.000 1.175 30 A CA 1.805 53.697 52.037 -0.242 0.000 0.628 30 A CB -0.588 18.347 19.000 -0.108 0.000 0.814 30 A HN 0.260 nan 8.150 nan 0.000 0.444 31 K N -0.224 120.088 120.400 -0.146 0.000 2.026 31 K HA -0.094 4.226 4.320 0.000 0.000 0.208 31 K C 1.939 178.482 176.600 -0.095 0.000 1.048 31 K CA 1.491 57.732 56.287 -0.077 0.000 0.929 31 K CB -0.345 32.152 32.500 -0.005 0.000 0.713 31 K HN 0.485 nan 8.250 nan 0.000 0.439 32 L N 0.786 121.919 121.223 -0.149 0.000 2.042 32 L HA -0.203 4.137 4.340 0.000 0.000 0.210 32 L C 2.460 179.214 176.870 -0.192 0.000 1.076 32 L CA 0.977 55.723 54.840 -0.156 0.000 0.749 32 L CB -0.393 41.557 42.059 -0.180 0.000 0.893 32 L HN 0.053 nan 8.230 nan 0.000 0.432 33 V N -0.092 119.584 119.914 -0.396 0.000 2.307 33 V HA -0.260 3.861 4.120 0.000 0.000 0.245 33 V C 2.746 178.630 176.094 -0.351 0.000 1.045 33 V CA 1.784 63.747 62.300 -0.561 0.000 1.024 33 V CB -0.909 30.139 31.823 -1.292 0.000 0.651 33 V HN 0.472 nan 8.190 nan 0.000 0.449 34 A N -0.017 122.604 122.820 -0.333 0.000 1.908 34 A HA -0.268 4.052 4.320 0.000 0.000 0.218 34 A C 1.963 179.518 177.584 -0.048 0.000 1.181 34 A CA 2.126 53.998 52.037 -0.275 0.000 0.627 34 A CB -0.698 17.933 19.000 -0.614 0.000 0.818 34 A HN 0.542 nan 8.150 nan 0.000 0.445 35 D N -1.292 119.158 120.400 0.084 0.000 2.092 35 D HA -0.178 4.462 4.640 0.000 0.000 0.193 35 D C 1.861 178.165 176.300 0.005 0.000 0.994 35 D CA 1.579 55.689 54.000 0.183 0.000 0.828 35 D CB -0.546 40.362 40.800 0.180 0.000 0.963 35 D HN 0.632 nan 8.370 nan 0.000 0.450 36 H N 0.624 119.517 119.070 -0.294 0.000 2.321 36 H HA -0.018 4.538 4.556 0.000 0.000 0.300 36 H C 2.306 177.437 175.328 -0.328 0.000 1.087 36 H CA 0.976 56.604 56.048 -0.700 0.000 1.319 36 H CB -0.235 29.117 29.762 -0.685 0.000 1.379 36 H HN 0.117 nan 8.280 nan 0.000 0.501 37 L N -0.187 121.048 121.223 0.020 0.000 2.027 37 L HA -0.168 4.172 4.340 0.000 0.000 0.206 37 L C 2.803 179.706 176.870 0.054 0.000 1.074 37 L CA 0.764 55.664 54.840 0.100 0.000 0.745 37 L CB -0.399 41.747 42.059 0.144 0.000 0.898 37 L HN 0.173 nan 8.230 nan 0.000 0.433 38 I N 0.437 121.044 120.570 0.063 0.000 2.286 38 I HA -0.245 3.925 4.170 0.000 0.000 0.248 38 I C 2.672 178.818 176.117 0.049 0.000 1.115 38 I CA 1.430 62.786 61.300 0.094 0.000 1.392 38 I CB -0.452 37.662 38.000 0.190 0.000 1.065 38 I HN 0.134 nan 8.210 nan 0.000 0.418 39 A N -0.039 122.780 122.820 -0.002 0.000 1.933 39 A HA -0.131 4.189 4.320 0.000 0.000 0.218 39 A C 2.490 180.061 177.584 -0.022 0.000 1.175 39 A CA 1.756 53.790 52.037 -0.004 0.000 0.628 39 A CB -1.019 18.020 19.000 0.064 0.000 0.814 39 A HN 0.431 nan 8.150 nan 0.000 0.444 40 A N 0.322 123.099 122.820 -0.072 0.000 1.898 40 A HA -0.190 4.131 4.320 0.000 0.000 0.216 40 A C 1.881 179.541 177.584 0.126 0.000 1.181 40 A CA 1.753 53.820 52.037 0.051 0.000 0.620 40 A CB -0.783 18.276 19.000 0.098 0.000 0.819 40 A HN 0.666 nan 8.150 nan 0.000 0.442 41 N N -0.046 118.712 118.700 0.098 0.000 2.084 41 N HA -0.095 4.645 4.740 0.000 0.000 0.190 41 N C 1.594 177.133 175.510 0.049 0.000 1.030 41 N CA 1.445 54.550 53.050 0.092 0.000 0.849 41 N CB -0.329 38.213 38.487 0.092 0.000 1.012 41 N HN 0.432 nan 8.380 nan 0.000 0.423 42 L N 0.318 121.559 121.223 0.030 0.000 2.083 42 L HA -0.123 4.218 4.340 0.000 0.000 0.209 42 L C 2.222 179.062 176.870 -0.049 0.000 1.083 42 L CA 0.916 55.750 54.840 -0.010 0.000 0.752 42 L CB -0.417 41.639 42.059 -0.005 0.000 0.899 42 L HN 0.250 nan 8.230 nan 0.000 0.433 43 A N -0.799 122.019 122.820 -0.003 0.000 2.209 43 A HA 0.181 4.501 4.320 0.000 0.000 0.212 43 A C 1.787 179.322 177.584 -0.082 0.000 1.158 43 A CA 0.958 52.996 52.037 0.003 0.000 0.742 43 A CB -0.451 18.649 19.000 0.168 0.000 0.790 43 A HN 0.569 nan 8.150 nan 0.000 0.472 44 G N -1.817 106.944 108.800 -0.066 0.000 2.175 44 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 44 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 44 G C 0.072 174.995 174.900 0.039 0.000 0.982 44 G CA 0.234 45.295 45.100 -0.064 0.000 0.641 44 G HN 0.647 nan 8.290 nan 0.000 0.527 45 H N 1.446 120.688 119.070 0.286 0.000 2.652 45 H HA 0.238 4.795 4.556 0.000 0.000 0.233 45 H C 0.653 176.128 175.328 0.246 0.000 1.762 45 H CA -0.187 56.037 56.048 0.293 0.000 1.285 45 H CB 0.480 30.420 29.762 0.296 0.000 1.668 45 H HN 0.252 nan 8.280 nan 0.000 0.550 46 D N 0.465 121.017 120.400 0.253 0.000 2.219 46 D HA -0.106 4.534 4.640 0.000 0.000 0.205 46 D C 1.666 178.056 176.300 0.149 0.000 0.970 46 D CA 0.672 54.783 54.000 0.185 0.000 0.851 46 D CB 0.347 41.237 40.800 0.150 0.000 0.943 46 D HN 0.290 nan 8.370 nan 0.000 0.488 47 S N -0.070 115.698 115.700 0.113 0.000 2.419 47 S HA -0.137 4.333 4.470 0.000 0.000 0.235 47 S C 1.315 175.782 174.600 -0.221 0.000 1.019 47 S CA 0.822 58.983 58.200 -0.066 0.000 0.982 47 S CB -0.174 62.934 63.200 -0.154 0.000 0.789 47 S HN 0.451 nan 8.310 nan 0.000 0.490 48 H N -0.112 119.118 119.070 0.266 0.000 2.520 48 H HA 0.348 4.904 4.556 0.000 0.000 0.284 48 H C 1.232 176.711 175.328 0.252 0.000 1.037 48 H CA 0.188 56.417 56.048 0.302 0.000 1.168 48 H CB -0.083 29.855 29.762 0.294 0.000 1.497 48 H HN 0.349 nan 8.280 nan 0.000 0.547 49 G N 0.417 109.359 108.800 0.237 0.000 2.695 49 G HA2 0.169 4.129 3.960 0.000 0.000 0.213 49 G HA3 0.169 4.129 3.960 0.000 0.000 0.213 49 G C 1.148 176.157 174.900 0.183 0.000 1.406 49 G CA -0.546 44.672 45.100 0.197 0.000 1.049 49 G HN 0.271 nan 8.290 nan 0.000 0.573 50 I N 0.634 121.307 120.570 0.171 0.000 2.399 50 I HA -0.044 4.126 4.170 0.000 0.000 0.254 50 I C 1.683 177.925 176.117 0.208 0.000 1.146 50 I CA 0.901 62.317 61.300 0.193 0.000 1.412 50 I CB -0.554 37.548 38.000 0.170 0.000 1.076 50 I HN 0.390 nan 8.210 nan 0.000 0.432 54 P HA -0.132 nan 4.420 nan 0.000 0.215 54 P C 1.859 179.031 177.300 -0.213 0.000 1.153 54 P CA 2.757 65.568 63.100 -0.482 0.000 0.853 54 P CB -0.093 31.471 31.700 -0.226 0.000 0.788 55 S N -1.961 113.684 115.700 -0.091 0.000 2.368 55 S HA -0.191 4.279 4.470 0.000 0.000 0.225 55 S C 1.871 176.593 174.600 0.205 0.000 1.030 55 S CA 1.040 59.260 58.200 0.034 0.000 0.999 55 S CB -0.980 62.232 63.200 0.020 0.000 0.844 55 S HN -0.019 nan 8.310 nan 0.000 0.459 56 Y N 1.629 122.019 120.300 0.150 0.000 2.165 56 Y HA -0.046 4.505 4.550 0.000 0.000 0.286 56 Y C 2.634 178.617 175.900 0.139 0.000 1.155 56 Y CA 0.283 58.505 58.100 0.204 0.000 1.164 56 Y CB -1.346 37.386 38.460 0.453 0.000 0.978 56 Y HN 0.110 nan 8.280 nan 0.000 0.513 57 V N 0.224 120.256 119.914 0.196 0.000 2.343 57 V HA -0.299 3.821 4.120 0.000 0.000 0.247 57 V C 2.394 178.621 176.094 0.222 0.000 1.051 57 V CA 1.876 64.300 62.300 0.207 0.000 1.036 57 V CB -0.520 31.248 31.823 -0.092 0.000 0.654 57 V HN 0.331 nan 8.190 nan 0.000 0.451 58 R N -0.220 120.343 120.500 0.105 0.000 2.073 58 R HA -0.154 4.186 4.340 0.000 0.000 0.234 58 R C 2.685 179.056 176.300 0.120 0.000 1.134 58 R CA 1.669 57.815 56.100 0.078 0.000 0.952 58 R CB -0.692 29.640 30.300 0.053 0.000 0.850 58 R HN 0.483 nan 8.270 nan 0.000 0.433 59 S N 0.354 116.166 115.700 0.186 0.000 2.359 59 S HA -0.207 4.263 4.470 0.000 0.000 0.224 59 S C 1.635 176.316 174.600 0.135 0.000 1.035 59 S CA 1.446 59.779 58.200 0.222 0.000 1.018 59 S CB -0.314 63.043 63.200 0.262 0.000 0.876 59 S HN 0.556 nan 8.310 nan 0.000 0.448 60 W N 2.094 123.329 121.300 -0.107 0.000 2.355 60 W HA -0.067 4.593 4.660 0.000 0.000 0.309 60 W C 2.305 178.756 176.519 -0.114 0.000 1.206 60 W CA 1.666 58.917 57.345 -0.157 0.000 1.284 60 W CB -0.963 28.410 29.460 -0.144 0.000 1.145 60 W HN 0.274 nan 8.180 nan 0.000 0.502 61 S N 0.259 115.770 115.700 -0.316 0.000 2.399 61 S HA -0.253 4.217 4.470 0.000 0.000 0.231 61 S C 1.508 175.886 174.600 -0.370 0.000 1.022 61 S CA 1.685 59.566 58.200 -0.531 0.000 0.983 61 S CB -0.452 62.574 63.200 -0.290 0.000 0.803 61 S HN 0.474 nan 8.310 nan 0.000 0.480 62 Q N -0.159 119.501 119.800 -0.233 0.000 2.403 62 Q HA 0.265 4.605 4.340 0.000 0.000 0.203 62 Q C 1.220 176.921 176.000 -0.499 0.000 0.932 62 Q CA 0.293 55.948 55.803 -0.247 0.000 0.945 62 Q CB 0.269 28.985 28.738 -0.036 0.000 1.045 62 Q HN 0.609 nan 8.270 nan 0.000 0.511 63 G N 0.221 108.756 108.800 -0.443 0.000 2.143 63 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 63 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 63 G C 0.361 175.007 174.900 -0.422 0.000 0.981 63 G CA 0.448 45.298 45.100 -0.417 0.000 0.665 63 G HN 0.415 nan 8.290 nan 0.000 0.528 64 H N -0.937 118.096 119.070 -0.061 0.000 2.279 64 H HA 0.254 4.810 4.556 0.000 0.000 0.327 64 H C 1.650 176.931 175.328 -0.079 0.000 1.122 64 H CA 0.677 56.709 56.048 -0.027 0.000 1.618 64 H CB -0.851 28.935 29.762 0.040 0.000 1.495 64 H HN 0.452 nan 8.280 nan 0.000 0.592 65 L N 3.035 124.226 121.223 -0.055 0.000 2.615 65 L HA -0.069 4.271 4.340 0.000 0.000 0.284 65 L C -0.141 176.563 176.870 -0.277 0.000 1.237 65 L CA 0.616 55.182 54.840 -0.457 0.000 0.905 65 L CB 0.132 41.604 42.059 -0.978 0.000 1.149 65 L HN 0.282 nan 8.230 nan 0.000 0.499 66 Q N 6.370 125.938 119.800 -0.386 0.000 2.331 66 Q HA 0.468 4.808 4.340 0.000 0.000 0.267 66 Q C -0.417 175.356 176.000 -0.378 0.000 1.006 66 Q CA -0.742 54.824 55.803 -0.395 0.000 0.818 66 Q CB 2.030 30.268 28.738 -0.833 0.000 1.276 66 Q HN 0.784 nan 8.270 nan 0.000 0.450 67 I N -0.312 120.145 120.570 -0.189 0.000 2.720 67 I HA 0.208 4.378 4.170 0.000 0.000 0.287 67 I C -0.241 175.932 176.117 0.092 0.000 1.090 67 I CA -0.312 60.941 61.300 -0.078 0.000 1.384 67 I CB 0.332 38.241 38.000 -0.152 0.000 1.420 67 I HN 0.738 nan 8.210 nan 0.000 0.575 68 N N 1.454 120.217 118.700 0.105 0.000 2.721 68 N HA -0.210 4.530 4.740 0.000 0.000 0.249 68 N C -0.534 175.025 175.510 0.082 0.000 1.072 68 N CA 0.591 53.683 53.050 0.070 0.000 0.710 68 N CB -1.479 37.068 38.487 0.100 0.000 0.993 68 N HN 0.670 nan 8.380 nan 0.000 0.547 69 H N -0.572 118.374 119.070 -0.207 0.000 2.649 69 H HA 0.494 5.050 4.556 0.000 0.000 0.337 69 H C -0.018 175.011 175.328 -0.499 0.000 1.282 69 H CA -0.544 55.381 56.048 -0.204 0.000 1.333 69 H CB 1.277 30.992 29.762 -0.079 0.000 1.787 69 H HN 0.138 nan 8.280 nan 0.000 0.632 70 H N -0.850 118.267 119.070 0.077 0.000 3.012 70 H HA 0.276 4.833 4.556 0.000 0.000 0.367 70 H C -0.704 174.631 175.328 0.011 0.000 1.211 70 H CA -0.693 55.374 56.048 0.031 0.000 1.139 70 H CB 1.916 31.676 29.762 -0.003 0.000 1.838 70 H HN 0.744 nan 8.280 nan 0.000 0.550 71 A N 2.229 125.114 122.820 0.108 0.000 2.511 71 A HA 0.258 4.578 4.320 0.000 0.000 0.242 71 A C -0.024 177.574 177.584 0.022 0.000 1.069 71 A CA 0.113 52.163 52.037 0.021 0.000 0.763 71 A CB -0.018 18.967 19.000 -0.025 0.000 1.001 71 A HN 0.558 nan 8.150 nan 0.000 0.498 72 K N 1.603 121.994 120.400 -0.014 0.000 2.270 72 K HA 0.429 4.749 4.320 0.000 0.000 0.255 72 K C -0.670 175.908 176.600 -0.036 0.000 0.936 72 K CA -0.429 55.849 56.287 -0.015 0.000 0.809 72 K CB 1.828 34.325 32.500 -0.004 0.000 1.131 72 K HN 0.619 nan 8.250 nan 0.000 0.427 73 T N 1.834 116.372 114.554 -0.026 0.000 2.799 73 T HA 0.039 4.389 4.350 0.000 0.000 0.296 73 T C 1.292 175.986 174.700 -0.010 0.000 0.947 73 T CA -0.381 61.704 62.100 -0.025 0.000 1.141 73 T CB 0.576 69.432 68.868 -0.020 0.000 0.891 73 T HN 0.536 nan 8.240 nan 0.000 0.533 74 V N 0.730 120.644 119.914 -0.001 0.000 3.523 74 V HA 0.504 4.624 4.120 0.000 0.000 0.255 74 V C 0.493 176.603 176.094 0.027 0.000 1.226 74 V CA 0.389 62.706 62.300 0.028 0.000 1.092 74 V CB -0.143 31.725 31.823 0.075 0.000 0.817 74 V HN 0.688 nan 8.190 nan 0.000 0.458 75 K N 0.457 120.867 120.400 0.016 0.000 2.542 75 K HA 0.521 4.841 4.320 0.000 0.000 0.259 75 K C -1.733 174.863 176.600 -0.006 0.000 0.932 75 K CA -0.375 55.916 56.287 0.008 0.000 0.820 75 K CB 2.804 35.313 32.500 0.014 0.000 1.345 75 K HN 0.345 nan 8.250 nan 0.000 0.432 76 E N 2.091 122.285 120.200 -0.010 0.000 2.265 76 E HA 0.621 4.971 4.350 0.000 0.000 0.262 76 E C -2.057 174.530 176.600 -0.021 0.000 0.889 76 E CA -0.664 55.724 56.400 -0.020 0.000 0.789 76 E CB 1.882 31.573 29.700 -0.015 0.000 1.221 76 E HN 0.617 nan 8.360 nan 0.000 0.414 77 A N 3.835 126.632 122.820 -0.039 0.000 2.476 77 A HA 0.698 5.019 4.320 0.000 0.000 0.280 77 A C 0.536 178.078 177.584 -0.069 0.000 1.081 77 A CA 0.061 52.076 52.037 -0.036 0.000 0.753 77 A CB 0.875 19.858 19.000 -0.028 0.000 1.248 77 A HN 0.972 nan 8.150 nan 0.000 0.424 78 G N 1.818 110.584 108.800 -0.057 0.000 2.629 78 G HA2 0.033 3.994 3.960 0.000 0.000 0.313 78 G HA3 0.033 3.994 3.960 0.000 0.000 0.313 78 G C 1.294 175.963 174.900 -0.385 0.000 1.217 78 G CA 1.166 46.205 45.100 -0.103 0.000 0.994 78 G HN 2.303 nan 8.290 nan 0.000 0.549 79 A N 0.457 122.996 122.820 -0.470 0.000 2.278 79 A HA 0.731 5.051 4.320 0.000 0.000 0.212 79 A C 1.104 178.499 177.584 -0.315 0.000 1.213 79 A CA 1.754 53.401 52.037 -0.651 0.000 0.840 79 A CB -0.500 18.248 19.000 -0.419 0.000 0.866 79 A HN 2.279 nan 8.150 nan 0.000 0.489 80 A N -0.439 122.258 122.820 -0.205 0.000 2.343 80 A HA 0.632 4.952 4.320 0.000 0.000 0.316 80 A C -0.769 176.760 177.584 -0.092 0.000 1.104 80 A CA -0.446 51.517 52.037 -0.122 0.000 0.768 80 A CB 1.365 20.316 19.000 -0.082 0.000 1.213 80 A HN 0.782 nan 8.150 nan 0.000 0.456 81 V N 2.371 122.240 119.914 -0.075 0.000 2.555 81 V HA 0.766 4.886 4.120 0.000 0.000 0.302 81 V C -0.412 175.659 176.094 -0.038 0.000 1.038 81 V CA -0.057 62.212 62.300 -0.053 0.000 0.887 81 V CB 2.119 33.910 31.823 -0.054 0.000 0.991 81 V HN 0.944 nan 8.190 nan 0.000 0.434 82 T N 8.191 122.732 114.554 -0.021 0.000 2.792 82 T HA 0.666 5.016 4.350 0.000 0.000 0.280 82 T C -0.650 174.029 174.700 -0.034 0.000 0.990 82 T CA -0.237 61.862 62.100 -0.000 0.000 0.960 82 T CB 1.043 69.942 68.868 0.051 0.000 0.939 82 T HN 0.542 nan 8.240 nan 0.000 0.439 83 L N 2.472 123.632 121.223 -0.105 0.000 2.362 83 L HA 0.569 4.909 4.340 0.000 0.000 0.271 83 L C -0.413 176.183 176.870 -0.457 0.000 1.002 83 L CA -1.103 53.627 54.840 -0.183 0.000 0.818 83 L CB 1.874 43.849 42.059 -0.140 0.000 1.298 83 L HN 0.491 nan 8.230 nan 0.000 0.420 84 D N 1.260 121.425 120.400 -0.393 0.000 2.317 84 D HA 0.236 4.876 4.640 0.000 0.000 0.234 84 D C 0.983 177.162 176.300 -0.202 0.000 1.112 84 D CA -0.273 53.448 54.000 -0.465 0.000 0.840 84 D CB 2.149 42.856 40.800 -0.155 0.000 1.078 84 D HN 0.642 nan 8.370 nan 0.000 0.486 85 G N 2.852 111.546 108.800 -0.176 0.000 2.559 85 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 85 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 85 G C 0.803 175.707 174.900 0.007 0.000 1.126 85 G CA 0.407 45.466 45.100 -0.069 0.000 0.778 85 G HN 0.717 nan 8.290 nan 0.000 0.543 86 D N -0.501 119.917 120.400 0.031 0.000 2.911 86 D HA -0.219 4.421 4.640 0.000 0.000 0.227 86 D C 1.106 177.461 176.300 0.091 0.000 1.164 86 D CA 1.027 55.089 54.000 0.104 0.000 0.782 86 D CB -1.123 39.775 40.800 0.163 0.000 1.094 86 D HN 0.503 nan 8.370 nan 0.000 0.425 87 R N -3.604 116.921 120.500 0.042 0.000 3.953 87 R HA -0.221 4.119 4.340 0.000 0.000 0.340 87 R C 0.551 176.804 176.300 -0.077 0.000 1.195 87 R CA 1.009 57.114 56.100 0.008 0.000 0.929 87 R CB -2.241 28.055 30.300 -0.007 0.000 1.402 87 R HN 0.443 nan 8.270 nan 0.000 0.540 88 A N 0.589 123.389 122.820 -0.033 0.000 2.406 88 A HA 0.375 4.696 4.320 0.000 0.000 0.243 88 A C 0.355 177.892 177.584 -0.078 0.000 1.082 88 A CA -0.212 51.791 52.037 -0.057 0.000 0.786 88 A CB 0.058 19.068 19.000 0.017 0.000 1.029 88 A HN 0.213 nan 8.150 nan 0.000 0.495 89 F N 0.938 120.790 119.950 -0.163 0.000 2.579 89 F HA 0.037 4.564 4.527 0.000 0.000 0.397 89 F C 1.850 177.567 175.800 -0.138 0.000 1.027 89 F CA 1.382 59.259 58.000 -0.204 0.000 1.217 89 F CB 0.473 39.310 39.000 -0.273 0.000 0.986 89 F HN 0.734 nan 8.300 nan 0.000 0.551 90 G N 2.313 111.157 108.800 0.074 0.000 2.432 90 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 90 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 90 G C 1.302 176.176 174.900 -0.043 0.000 1.135 90 G CA 0.456 45.540 45.100 -0.026 0.000 0.767 90 G HN 0.614 nan 8.290 nan 0.000 0.550 91 Q N -0.240 119.574 119.800 0.024 0.000 2.291 91 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 91 Q C 2.591 178.662 176.000 0.118 0.000 0.976 91 Q CA 0.817 56.677 55.803 0.095 0.000 0.875 91 Q CB -0.125 28.553 28.738 -0.100 0.000 0.927 91 Q HN 0.441 nan 8.270 nan 0.000 0.450 92 V N -0.557 119.382 119.914 0.040 0.000 2.403 92 V HA -0.007 4.113 4.120 0.000 0.000 0.239 92 V C 1.974 178.088 176.094 0.033 0.000 1.041 92 V CA 1.331 63.658 62.300 0.045 0.000 1.051 92 V CB -0.858 30.969 31.823 0.006 0.000 0.704 92 V HN 0.347 nan 8.190 nan 0.000 0.472 93 A N 0.191 122.989 122.820 -0.036 0.000 1.898 93 A HA -0.059 4.261 4.320 0.000 0.000 0.216 93 A C 2.314 179.771 177.584 -0.213 0.000 1.181 93 A CA 2.055 54.043 52.037 -0.082 0.000 0.620 93 A CB -0.714 18.239 19.000 -0.078 0.000 0.819 93 A HN 0.555 nan 8.150 nan 0.000 0.442 94 A N -1.262 121.293 122.820 -0.441 0.000 1.968 94 A HA -0.068 4.252 4.320 0.000 0.000 0.217 94 A C 1.940 179.053 177.584 -0.786 0.000 1.169 94 A CA 1.832 53.356 52.037 -0.855 0.000 0.638 94 A CB -0.753 17.246 19.000 -1.668 0.000 0.812 94 A HN 0.765 nan 8.150 nan 0.000 0.446 95 H N 0.053 118.799 119.070 -0.540 0.000 2.326 95 H HA -0.075 4.481 4.556 0.000 0.000 0.301 95 H C 1.922 177.256 175.328 0.010 0.000 1.081 95 H CA 2.099 58.158 56.048 0.020 0.000 1.334 95 H CB -0.062 29.867 29.762 0.278 0.000 1.385 95 H HN 0.584 nan 8.280 nan 0.000 0.504 96 E N 0.560 120.772 120.200 0.020 0.000 2.077 96 E HA -0.070 4.280 4.350 0.000 0.000 0.193 96 E C 1.264 177.812 176.600 -0.087 0.000 0.989 96 E CA 0.468 56.861 56.400 -0.012 0.000 0.800 96 E CB -0.136 29.598 29.700 0.057 0.000 0.746 96 E HN 0.551 nan 8.360 nan 0.000 0.452 100 L N 0.751 121.936 121.223 -0.064 0.000 2.056 100 L HA 0.002 4.342 4.340 0.000 0.000 0.207 100 L C 2.714 179.542 176.870 -0.069 0.000 1.078 100 L CA 1.587 56.397 54.840 -0.050 0.000 0.749 100 L CB -0.462 41.568 42.059 -0.049 0.000 0.901 100 L HN 0.552 nan 8.230 nan 0.000 0.433 101 G N 0.226 108.966 108.800 -0.098 0.000 2.402 101 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 101 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 101 G C 1.598 176.364 174.900 -0.224 0.000 1.162 101 G CA 0.580 45.595 45.100 -0.142 0.000 0.777 101 G HN 0.253 nan 8.290 nan 0.000 0.539 102 I N 0.523 120.959 120.570 -0.223 0.000 2.226 102 I HA -0.143 4.027 4.170 0.000 0.000 0.245 102 I C 2.683 178.662 176.117 -0.231 0.000 1.100 102 I CA 1.512 62.601 61.300 -0.352 0.000 1.374 102 I CB -0.088 37.826 38.000 -0.143 0.000 1.057 102 I HN 0.198 nan 8.210 nan 0.000 0.413 103 E N 1.487 121.677 120.200 -0.017 0.000 2.077 103 E HA -0.264 4.086 4.350 0.000 0.000 0.193 103 E C 2.054 178.695 176.600 0.070 0.000 0.989 103 E CA 1.606 58.073 56.400 0.111 0.000 0.800 103 E CB -0.109 29.640 29.700 0.082 0.000 0.746 103 E HN 0.210 nan 8.360 nan 0.000 0.452 104 K N -0.589 119.808 120.400 -0.005 0.000 2.097 104 K HA -0.055 4.265 4.320 0.000 0.000 0.206 104 K C 1.958 178.582 176.600 0.040 0.000 1.049 104 K CA 1.226 57.538 56.287 0.042 0.000 0.933 104 K CB -0.257 32.221 32.500 -0.037 0.000 0.717 104 K HN 0.218 nan 8.250 nan 0.000 0.442 105 A N 0.236 122.947 122.820 -0.181 0.000 1.968 105 A HA -0.153 4.167 4.320 0.000 0.000 0.217 105 A C 1.705 179.257 177.584 -0.053 0.000 1.169 105 A CA 1.206 53.076 52.037 -0.277 0.000 0.638 105 A CB -0.643 17.830 19.000 -0.878 0.000 0.812 105 A HN 0.319 nan 8.150 nan 0.000 0.446 106 H N -0.196 118.921 119.070 0.078 0.000 2.387 106 H HA -0.101 4.455 4.556 0.000 0.000 0.299 106 H C 2.081 177.462 175.328 0.088 0.000 1.099 106 H CA 1.817 57.981 56.048 0.192 0.000 1.315 106 H CB -0.004 29.850 29.762 0.152 0.000 1.380 106 H HN 0.480 nan 8.280 nan 0.000 0.513 107 Q N -0.155 119.744 119.800 0.164 0.000 2.137 107 Q HA -0.050 4.291 4.340 0.000 0.000 0.198 107 Q C 1.498 177.416 176.000 -0.137 0.000 0.960 107 Q CA 1.157 56.964 55.803 0.006 0.000 0.847 107 Q CB -0.082 28.646 28.738 -0.016 0.000 0.915 107 Q HN 0.657 nan 8.270 nan 0.000 0.448 108 H N -1.608 117.476 119.070 0.024 0.000 2.705 108 H HA 0.273 4.829 4.556 0.000 0.000 0.269 108 H C 1.231 176.564 175.328 0.008 0.000 0.998 108 H CA 0.613 56.664 56.048 0.006 0.000 1.193 108 H CB 1.044 30.797 29.762 -0.015 0.000 1.485 108 H HN 0.403 nan 8.280 nan 0.000 0.521 109 G N 1.025 109.901 108.800 0.127 0.000 2.708 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.229 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.229 109 G C 0.250 175.208 174.900 0.097 0.000 1.236 109 G CA 0.441 45.606 45.100 0.108 0.000 0.749 109 G HN 0.291 nan 8.290 nan 0.000 0.515 110 I N 1.233 121.841 120.570 0.064 0.000 2.466 110 I HA 0.721 4.892 4.170 0.000 0.000 0.289 110 I C 0.201 176.312 176.117 -0.009 0.000 1.026 110 I CA -0.327 60.989 61.300 0.027 0.000 1.078 110 I CB 1.972 39.989 38.000 0.029 0.000 1.249 110 I HN 0.618 nan 8.210 nan 0.000 0.429 111 A N 4.543 127.320 122.820 -0.072 0.000 2.530 111 A HA 1.014 5.334 4.320 0.000 0.000 0.288 111 A C -1.439 176.076 177.584 -0.114 0.000 1.172 111 A CA -0.675 51.291 52.037 -0.119 0.000 0.733 111 A CB 1.981 20.895 19.000 -0.143 0.000 1.320 111 A HN 0.812 nan 8.150 nan 0.000 0.419 112 A N -0.570 122.181 122.820 -0.115 0.000 2.449 112 A HA 0.730 5.050 4.320 0.000 0.000 0.302 112 A C -1.323 176.207 177.584 -0.090 0.000 1.048 112 A CA -0.397 51.587 52.037 -0.089 0.000 0.708 112 A CB 1.565 20.532 19.000 -0.054 0.000 1.274 112 A HN 2.113 nan 8.150 nan 0.000 0.410 113 V N 1.755 121.620 119.914 -0.081 0.000 2.487 113 V HA 0.796 4.916 4.120 0.000 0.000 0.298 113 V C -0.045 176.025 176.094 -0.039 0.000 1.028 113 V CA 0.066 62.325 62.300 -0.068 0.000 0.860 113 V CB 1.263 33.036 31.823 -0.084 0.000 0.991 113 V HN 1.743 nan 8.190 nan 0.000 0.427 114 A N 6.607 129.414 122.820 -0.022 0.000 2.317 114 A HA 0.878 5.198 4.320 0.000 0.000 0.327 114 A C -1.141 176.435 177.584 -0.013 0.000 1.178 114 A CA -0.595 51.448 52.037 0.011 0.000 0.817 114 A CB 1.399 20.425 19.000 0.044 0.000 1.189 114 A HN 1.338 nan 8.150 nan 0.000 0.489 115 L N 3.509 124.725 121.223 -0.012 0.000 2.406 115 L HA 0.627 4.967 4.340 0.000 0.000 0.270 115 L C -0.597 176.263 176.870 -0.017 0.000 0.982 115 L CA -0.250 54.541 54.840 -0.082 0.000 0.843 115 L CB 1.129 43.123 42.059 -0.108 0.000 1.225 115 L HN 0.901 nan 8.230 nan 0.000 0.412 116 H N 1.914 120.980 119.070 -0.007 0.000 2.651 116 H HA 0.598 5.154 4.556 0.000 0.000 0.353 116 H C 0.486 175.816 175.328 0.004 0.000 1.178 116 H CA -0.739 55.310 56.048 0.003 0.000 1.224 116 H CB 0.722 30.489 29.762 0.008 0.000 1.702 116 H HN 0.664 nan 8.280 nan 0.000 0.550 117 N N -0.637 118.158 118.700 0.158 0.000 2.754 117 N HA -0.227 4.513 4.740 0.000 0.000 0.248 117 N C -1.092 174.440 175.510 0.038 0.000 1.093 117 N CA 0.906 54.021 53.050 0.109 0.000 0.699 117 N CB -1.003 37.595 38.487 0.184 0.000 1.016 117 N HN 0.763 nan 8.380 nan 0.000 0.552 118 S N -0.525 115.181 115.700 0.011 0.000 2.585 118 S HA 0.223 4.693 4.470 0.000 0.000 0.277 118 S C -0.132 174.481 174.600 0.021 0.000 1.241 118 S CA -0.653 57.544 58.200 -0.004 0.000 1.041 118 S CB 0.714 63.883 63.200 -0.051 0.000 0.987 118 S HN 0.350 nan 8.310 nan 0.000 0.512 119 H N 2.580 121.615 119.070 -0.058 0.000 2.745 119 H HA 0.024 4.580 4.556 0.000 0.000 0.373 119 H C 0.448 175.786 175.328 0.018 0.000 1.226 119 H CA 0.228 56.244 56.048 -0.054 0.000 1.435 119 H CB 0.154 29.804 29.762 -0.187 0.000 1.461 119 H HN 0.825 nan 8.280 nan 0.000 0.616 120 H N 3.258 122.076 119.070 -0.421 0.000 3.199 120 H HA -0.119 4.437 4.556 0.000 0.000 0.267 120 H C 1.310 176.679 175.328 0.069 0.000 0.848 120 H CA 0.710 56.708 56.048 -0.085 0.000 1.426 120 H CB 0.219 30.032 29.762 0.084 0.000 1.350 120 H HN 0.594 nan 8.280 nan 0.000 0.527 121 I N 2.491 122.964 120.570 -0.163 0.000 3.883 121 I HA 0.265 4.435 4.170 0.000 0.000 0.326 121 I C 1.248 177.313 176.117 -0.086 0.000 1.283 121 I CA 0.198 61.447 61.300 -0.084 0.000 1.161 121 I CB 0.232 38.212 38.000 -0.032 0.000 1.012 121 I HN 0.845 nan 8.210 nan 0.000 0.421 122 G N 2.614 111.067 108.800 -0.577 0.000 2.527 122 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 122 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 122 G C 0.068 174.870 174.900 -0.163 0.000 1.175 122 G CA 0.317 45.251 45.100 -0.277 0.000 0.962 122 G HN 0.696 nan 8.290 nan 0.000 0.560 123 R N 0.963 121.490 120.500 0.044 0.000 2.288 123 R HA 0.341 4.681 4.340 0.000 0.000 0.330 123 R C 1.761 177.992 176.300 -0.116 0.000 1.069 123 R CA -0.511 55.472 56.100 -0.195 0.000 0.941 123 R CB -0.026 30.172 30.300 -0.170 0.000 0.998 123 R HN 0.402 nan 8.270 nan 0.000 0.452 124 I N 4.527 125.026 120.570 -0.119 0.000 2.394 124 I HA -0.117 4.054 4.170 0.000 0.000 0.251 124 I C 2.122 178.123 176.117 -0.193 0.000 1.136 124 I CA 1.293 62.574 61.300 -0.032 0.000 1.425 124 I CB -1.469 36.488 38.000 -0.071 0.000 1.079 124 I HN 0.877 nan 8.210 nan 0.000 0.425 125 G N -0.093 108.578 108.800 -0.215 0.000 2.462 125 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 125 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 125 G C 1.739 176.521 174.900 -0.197 0.000 1.121 125 G CA 0.558 45.543 45.100 -0.191 0.000 0.758 125 G HN 0.398 nan 8.290 nan 0.000 0.559 126 Y N 0.132 120.155 120.300 -0.462 0.000 2.181 126 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 126 Y C 2.464 178.034 175.900 -0.550 0.000 1.146 126 Y CA 1.683 59.414 58.100 -0.615 0.000 1.164 126 Y CB -0.165 37.702 38.460 -0.987 0.000 0.982 126 Y HN 0.343 nan 8.280 nan 0.000 0.515 127 W N -0.463 120.901 121.300 0.107 0.000 2.418 127 W HA -0.051 4.609 4.660 0.000 0.000 0.292 127 W C 2.624 179.118 176.519 -0.041 0.000 1.213 127 W CA 0.836 58.201 57.345 0.032 0.000 1.283 127 W CB -0.671 28.808 29.460 0.032 0.000 1.119 127 W HN 0.056 nan 8.180 nan 0.000 0.542 128 A N 0.981 123.780 122.820 -0.034 0.000 1.902 128 A HA -0.225 4.095 4.320 0.000 0.000 0.217 128 A C 1.740 179.341 177.584 0.029 0.000 1.181 128 A CA 1.828 53.892 52.037 0.046 0.000 0.623 128 A CB -0.784 18.173 19.000 -0.071 0.000 0.818 128 A HN 0.373 nan 8.150 nan 0.000 0.443 129 E N -0.330 119.825 120.200 -0.076 0.000 2.160 129 E HA -0.233 4.117 4.350 0.000 0.000 0.195 129 E C 2.275 178.822 176.600 -0.088 0.000 0.991 129 E CA 1.400 57.740 56.400 -0.101 0.000 0.810 129 E CB -0.166 29.418 29.700 -0.194 0.000 0.742 129 E HN 0.733 nan 8.360 nan 0.000 0.466 130 Q N -0.218 119.529 119.800 -0.089 0.000 2.046 130 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 130 Q C 2.453 178.493 176.000 0.065 0.000 0.975 130 Q CA 1.405 57.200 55.803 -0.012 0.000 0.836 130 Q CB -0.182 28.592 28.738 0.060 0.000 0.896 130 Q HN 0.382 nan 8.270 nan 0.000 0.428 131 C N 0.376 119.741 119.300 0.108 0.000 2.429 131 C HA -0.120 4.340 4.460 0.000 0.000 0.277 131 C C 2.867 177.959 174.990 0.170 0.000 1.262 131 C CA 0.839 59.947 59.018 0.149 0.000 1.733 131 C CB -1.164 26.664 27.740 0.147 0.000 2.010 131 C HN 0.610 nan 8.230 nan 0.000 0.483 132 A N 0.371 123.244 122.820 0.089 0.000 1.929 132 A HA 0.176 4.496 4.320 0.000 0.000 0.216 132 A C 2.338 179.922 177.584 -0.001 0.000 1.176 132 A CA 1.744 53.799 52.037 0.030 0.000 0.628 132 A CB -0.754 18.250 19.000 0.006 0.000 0.816 132 A HN 0.558 nan 8.150 nan 0.000 0.444 133 A N -0.222 122.605 122.820 0.012 0.000 1.972 133 A HA 0.233 4.553 4.320 0.000 0.000 0.219 133 A C 2.228 179.826 177.584 0.024 0.000 1.169 133 A CA 1.661 53.700 52.037 0.002 0.000 0.635 133 A CB -0.672 18.326 19.000 -0.004 0.000 0.810 133 A HN 1.035 nan 8.150 nan 0.000 0.446 134 A N -1.827 121.045 122.820 0.086 0.000 2.238 134 A HA 0.415 4.735 4.320 0.000 0.000 0.208 134 A C 1.669 179.216 177.584 -0.062 0.000 1.177 134 A CA 1.164 53.284 52.037 0.139 0.000 0.804 134 A CB -0.846 18.349 19.000 0.326 0.000 0.823 134 A HN 1.849 nan 8.150 nan 0.000 0.482 135 G N -2.204 106.511 108.800 -0.141 0.000 2.131 135 G HA2 -0.210 3.750 3.960 0.000 0.000 0.223 135 G HA3 -0.210 3.750 3.960 0.000 0.000 0.223 135 G C -0.141 174.450 174.900 -0.514 0.000 0.990 135 G CA 0.064 44.953 45.100 -0.351 0.000 0.671 135 G HN 0.323 nan 8.290 nan 0.000 0.521 136 F N -0.356 119.538 119.950 -0.092 0.000 2.470 136 F HA 0.681 5.209 4.527 0.000 0.000 0.329 136 F C 0.862 176.626 175.800 -0.059 0.000 1.072 136 F CA -1.177 56.777 58.000 -0.077 0.000 0.989 136 F CB 1.766 40.717 39.000 -0.081 0.000 1.193 136 F HN -0.028 nan 8.300 nan 0.000 0.481 137 V N 1.844 121.870 119.914 0.187 0.000 2.686 137 V HA 0.449 4.569 4.120 0.000 0.000 0.295 137 V C -0.100 176.076 176.094 0.136 0.000 1.055 137 V CA -0.237 62.159 62.300 0.159 0.000 1.050 137 V CB 1.123 33.071 31.823 0.209 0.000 0.984 137 V HN 0.843 nan 8.190 nan 0.000 0.482 138 S N 4.908 120.659 115.700 0.085 0.000 2.564 138 S HA 0.830 5.300 4.470 0.000 0.000 0.274 138 S C -1.166 173.380 174.600 -0.091 0.000 1.124 138 S CA -0.829 57.356 58.200 -0.026 0.000 0.869 138 S CB 1.924 65.111 63.200 -0.021 0.000 1.105 138 S HN 0.447 nan 8.310 nan 0.000 0.472 139 I N 1.920 122.325 120.570 -0.276 0.000 2.499 139 I HA 0.446 4.616 4.170 0.000 0.000 0.288 139 I C -1.451 174.371 176.117 -0.491 0.000 1.048 139 I CA -0.625 60.496 61.300 -0.299 0.000 1.062 139 I CB 2.068 39.998 38.000 -0.118 0.000 1.238 139 I HN 0.719 nan 8.210 nan 0.000 0.426 140 H N 5.385 124.192 119.070 -0.437 0.000 2.609 140 H HA 0.552 5.108 4.556 0.000 0.000 0.344 140 H C -1.402 173.713 175.328 -0.355 0.000 1.040 140 H CA -0.450 55.447 56.048 -0.251 0.000 1.216 140 H CB 1.474 31.148 29.762 -0.146 0.000 1.529 140 H HN 0.301 nan 8.280 nan 0.000 0.519 141 F N 2.383 122.463 119.950 0.217 0.000 2.426 141 F HA 0.513 5.041 4.527 0.000 0.000 0.348 141 F C -0.370 175.528 175.800 0.163 0.000 1.124 141 F CA -0.891 57.248 58.000 0.232 0.000 1.008 141 F CB 1.286 40.388 39.000 0.169 0.000 1.139 141 F HN 0.195 nan 8.300 nan 0.000 0.452 142 V N 2.436 122.532 119.914 0.304 0.000 2.604 142 V HA 0.650 4.771 4.120 0.000 0.000 0.305 142 V C -0.459 175.749 176.094 0.189 0.000 1.043 142 V CA -0.795 61.632 62.300 0.210 0.000 0.888 142 V CB 2.021 33.945 31.823 0.170 0.000 0.995 142 V HN 0.790 nan 8.190 nan 0.000 0.429 143 S N 3.336 119.126 115.700 0.150 0.000 2.566 143 S HA 0.822 5.292 4.470 0.000 0.000 0.298 143 S C -0.892 173.777 174.600 0.115 0.000 1.083 143 S CA -0.754 57.525 58.200 0.132 0.000 0.978 143 S CB 2.004 65.267 63.200 0.106 0.000 1.073 143 S HN 0.456 nan 8.310 nan 0.000 0.491 144 V N 2.546 122.529 119.914 0.114 0.000 2.350 144 V HA 0.361 4.481 4.120 0.000 0.000 0.276 144 V C -0.232 175.890 176.094 0.047 0.000 1.028 144 V CA -0.807 61.541 62.300 0.080 0.000 0.860 144 V CB 1.217 33.088 31.823 0.079 0.000 0.990 144 V HN 0.803 nan 8.190 nan 0.000 0.453 145 V N 4.713 124.637 119.914 0.016 0.000 2.427 145 V HA 0.480 4.600 4.120 0.000 0.000 0.268 145 V C 1.354 177.422 176.094 -0.043 0.000 1.046 145 V CA 0.804 63.099 62.300 -0.007 0.000 0.970 145 V CB 0.310 32.126 31.823 -0.011 0.000 1.001 145 V HN 1.258 nan 8.190 nan 0.000 0.476 146 G N 5.219 113.990 108.800 -0.048 0.000 2.198 146 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 146 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 146 G C -0.048 174.804 174.900 -0.081 0.000 1.025 146 G CA 0.278 45.332 45.100 -0.077 0.000 0.769 146 G HN 0.688 nan 8.290 nan 0.000 0.507 147 I N 1.834 122.359 120.570 -0.074 0.000 2.621 147 I HA 0.235 4.405 4.170 0.000 0.000 0.276 147 I C -1.559 174.498 176.117 -0.099 0.000 1.118 147 I CA -2.061 59.177 61.300 -0.103 0.000 1.159 147 I CB 1.296 39.213 38.000 -0.138 0.000 1.357 147 I HN -0.048 nan 8.210 nan 0.000 0.513 151 A N 5.487 128.048 122.820 -0.432 0.000 2.310 151 A HA 0.946 5.266 4.320 0.000 0.000 0.299 151 A C -2.375 175.092 177.584 -0.195 0.000 1.147 151 A CA -1.609 50.238 52.037 -0.317 0.000 0.818 151 A CB 0.689 19.601 19.000 -0.146 0.000 1.096 151 A HN 0.591 nan 8.150 nan 0.000 0.495 152 P HA 0.125 nan 4.420 nan 0.000 0.274 152 P C -0.363 176.730 177.300 -0.346 0.000 1.237 152 P CA -0.232 62.696 63.100 -0.287 0.000 0.793 152 P CB 0.342 31.800 31.700 -0.403 0.000 0.977 153 F N 3.722 123.257 119.950 -0.690 0.000 2.608 153 F HA 0.006 4.533 4.527 0.000 0.000 0.380 153 F C 1.345 176.926 175.800 -0.365 0.000 1.083 153 F CA 1.275 59.041 58.000 -0.390 0.000 1.266 153 F CB -0.521 38.330 39.000 -0.248 0.000 1.076 153 F HN 0.494 nan 8.300 nan 0.000 0.574 154 H N 0.640 119.298 119.070 -0.687 0.000 4.059 154 H HA -0.150 4.406 4.556 0.000 0.000 0.139 154 H C 0.626 175.789 175.328 -0.276 0.000 0.756 154 H CA 0.626 56.355 56.048 -0.531 0.000 1.257 154 H CB -1.640 27.837 29.762 -0.475 0.000 0.775 154 H HN 0.730 nan 8.280 nan 0.000 0.511 155 G N -0.108 108.623 108.800 -0.114 0.000 2.477 155 G HA2 0.545 4.505 3.960 0.000 0.000 0.304 155 G HA3 0.545 4.505 3.960 0.000 0.000 0.304 155 G C 0.705 175.562 174.900 -0.072 0.000 1.175 155 G CA -0.530 44.519 45.100 -0.085 0.000 0.907 155 G HN 0.219 nan 8.290 nan 0.000 0.509 156 R N -0.180 120.284 120.500 -0.061 0.000 2.565 156 R HA 0.203 4.543 4.340 0.000 0.000 0.347 156 R C -0.637 175.630 176.300 -0.055 0.000 1.010 156 R CA -0.166 55.904 56.100 -0.051 0.000 1.126 156 R CB 0.654 30.929 30.300 -0.042 0.000 1.331 156 R HN 0.758 nan 8.270 nan 0.000 0.552 157 D N -1.450 118.908 120.400 -0.071 0.000 2.643 157 D HA 0.125 4.765 4.640 0.000 0.000 0.283 157 D C -0.819 175.408 176.300 -0.123 0.000 1.242 157 D CA -0.619 53.333 54.000 -0.080 0.000 0.863 157 D CB 0.740 41.504 40.800 -0.061 0.000 1.382 157 D HN -0.299 nan 8.370 nan 0.000 0.444 158 S N -0.429 115.189 115.700 -0.137 0.000 2.548 158 S HA 0.359 4.829 4.470 0.000 0.000 0.277 158 S C 0.717 175.203 174.600 -0.191 0.000 1.315 158 S CA -0.520 57.555 58.200 -0.209 0.000 1.050 158 S CB 0.978 64.076 63.200 -0.170 0.000 0.918 158 S HN 0.344 nan 8.310 nan 0.000 0.497 159 R N 0.787 121.103 120.500 -0.305 0.000 2.568 159 R HA 0.257 4.598 4.340 0.000 0.000 0.254 159 R C -0.532 175.790 176.300 0.037 0.000 0.925 159 R CA 0.422 56.469 56.100 -0.088 0.000 1.025 159 R CB 0.285 30.636 30.300 0.085 0.000 1.428 159 R HN 0.676 nan 8.270 nan 0.000 0.573 160 F N -2.256 117.713 119.950 0.032 0.000 2.711 160 F HA 0.757 5.284 4.527 0.000 0.000 0.313 160 F C 0.308 176.125 175.800 0.027 0.000 1.141 160 F CA -1.701 56.323 58.000 0.041 0.000 0.941 160 F CB 0.223 39.270 39.000 0.078 0.000 1.349 160 F HN -0.116 nan 8.300 nan 0.000 0.464 161 G N -0.581 108.384 108.800 0.276 0.000 2.621 161 G HA2 0.414 4.374 3.960 0.000 0.000 0.271 161 G HA3 0.414 4.374 3.960 0.000 0.000 0.271 161 G C 0.558 175.611 174.900 0.256 0.000 1.236 161 G CA -0.145 45.052 45.100 0.162 0.000 0.958 161 G HN 1.089 nan 8.290 nan 0.000 0.512 162 T N -1.895 112.769 114.554 0.183 0.000 3.163 162 T HA -0.054 4.296 4.350 0.000 0.000 0.260 162 T C 0.803 175.657 174.700 0.257 0.000 1.156 162 T CA 0.347 62.584 62.100 0.228 0.000 1.072 162 T CB -0.383 68.612 68.868 0.212 0.000 0.937 162 T HN 0.480 nan 8.240 nan 0.000 0.528 163 N N 2.356 121.198 118.700 0.237 0.000 2.684 163 N HA -0.097 4.643 4.740 0.000 0.000 0.284 163 N C -2.703 172.954 175.510 0.244 0.000 1.067 163 N CA 0.631 53.814 53.050 0.222 0.000 0.791 163 N CB -0.567 38.039 38.487 0.197 0.000 0.934 163 N HN 0.443 nan 8.380 nan 0.000 0.566 164 P HA 0.238 nan 4.420 nan 0.000 0.274 164 P C -0.459 176.990 177.300 0.248 0.000 1.237 164 P CA -0.288 62.953 63.100 0.234 0.000 0.793 164 P CB 0.652 32.438 31.700 0.143 0.000 0.977 165 F N 1.902 121.859 119.950 0.011 0.000 2.532 165 F HA 0.573 5.100 4.527 0.000 0.000 0.321 165 F C -1.278 174.370 175.800 -0.253 0.000 1.089 165 F CA -0.907 57.018 58.000 -0.125 0.000 0.926 165 F CB 1.342 40.285 39.000 -0.095 0.000 1.168 165 F HN 0.479 nan 8.300 nan 0.000 0.459 166 C N 6.745 125.434 119.300 -1.018 0.000 2.701 166 C HA 0.906 5.366 4.460 0.000 0.000 0.336 166 C C -1.767 172.756 174.990 -0.779 0.000 1.123 166 C CA -0.354 58.212 59.018 -0.754 0.000 1.326 166 C CB 0.534 28.029 27.740 -0.409 0.000 1.833 166 C HN 0.757 nan 8.230 nan 0.000 0.473 167 V N 5.253 124.841 119.914 -0.542 0.000 2.841 167 V HA 0.817 4.937 4.120 0.000 0.000 0.310 167 V C -0.568 175.474 176.094 -0.087 0.000 1.090 167 V CA -0.642 61.491 62.300 -0.279 0.000 0.930 167 V CB 1.458 33.149 31.823 -0.219 0.000 1.014 167 V HN 0.821 nan 8.190 nan 0.000 0.425 168 V N 4.126 124.054 119.914 0.023 0.000 2.876 168 V HA 0.753 4.874 4.120 0.000 0.000 0.312 168 V C -1.852 174.345 176.094 0.172 0.000 1.085 168 V CA -0.637 61.715 62.300 0.088 0.000 0.945 168 V CB 2.095 33.962 31.823 0.073 0.000 1.017 168 V HN 0.812 nan 8.190 nan 0.000 0.428 169 F N 8.929 128.894 119.950 0.025 0.000 2.499 169 F HA 0.778 5.305 4.527 0.000 0.000 0.333 169 F C -2.495 173.314 175.800 0.016 0.000 1.138 169 F CA -2.337 55.676 58.000 0.022 0.000 0.945 169 F CB 2.347 41.352 39.000 0.009 0.000 1.181 169 F HN 0.365 nan 8.300 nan 0.000 0.435 170 P HA 0.278 nan 4.420 nan 0.000 0.275 170 P C -1.344 175.627 177.300 -0.550 0.000 1.228 170 P CA -0.314 62.544 63.100 -0.403 0.000 0.786 170 P CB 1.272 32.777 31.700 -0.326 0.000 0.927 171 R N 1.357 121.701 120.500 -0.261 0.000 2.621 171 R HA 0.337 4.678 4.340 0.000 0.000 0.292 171 R C 0.099 176.320 176.300 -0.131 0.000 0.969 171 R CA -1.042 54.951 56.100 -0.179 0.000 0.887 171 R CB 2.273 32.513 30.300 -0.101 0.000 1.180 171 R HN 0.438 nan 8.270 nan 0.000 0.450 172 K N 2.597 122.934 120.400 -0.105 0.000 2.436 172 K HA -0.097 4.223 4.320 0.000 0.000 0.282 172 K C -0.567 175.999 176.600 -0.056 0.000 1.044 172 K CA 0.523 56.766 56.287 -0.075 0.000 1.028 172 K CB 0.289 32.755 32.500 -0.057 0.000 0.919 172 K HN 0.571 nan 8.250 nan 0.000 0.474 173 D N 1.611 121.985 120.400 -0.044 0.000 2.772 173 D HA -0.233 4.407 4.640 0.000 0.000 0.233 173 D C -0.891 175.391 176.300 -0.029 0.000 1.143 173 D CA 1.012 54.996 54.000 -0.027 0.000 0.700 173 D CB -0.808 39.980 40.800 -0.020 0.000 1.076 173 D HN 0.623 nan 8.370 nan 0.000 0.430 174 N N -0.815 117.858 118.700 -0.046 0.000 2.823 174 N HA 0.342 5.083 4.740 0.000 0.000 0.251 174 N C -0.869 174.614 175.510 -0.046 0.000 1.392 174 N CA -0.830 52.174 53.050 -0.076 0.000 0.864 174 N CB 0.871 39.242 38.487 -0.193 0.000 1.481 174 N HN -0.057 nan 8.380 nan 0.000 0.508 175 F N 0.883 120.841 119.950 0.013 0.000 2.518 175 F HA 0.572 5.099 4.527 0.000 0.000 0.359 175 F C -2.067 173.751 175.800 0.030 0.000 1.118 175 F CA -1.401 56.607 58.000 0.013 0.000 1.287 175 F CB -0.468 38.542 39.000 0.017 0.000 1.132 175 F HN 0.184 nan 8.300 nan 0.000 0.587 176 P HA 0.159 nan 4.420 nan 0.000 0.275 176 P C -0.731 176.720 177.300 0.253 0.000 1.228 176 P CA -0.346 62.826 63.100 0.121 0.000 0.786 176 P CB 1.137 32.888 31.700 0.084 0.000 0.927 177 L N 2.890 124.247 121.223 0.222 0.000 2.369 177 L HA 0.257 4.597 4.340 0.000 0.000 0.279 177 L C 0.507 177.500 176.870 0.205 0.000 1.108 177 L CA -0.368 54.626 54.840 0.257 0.000 0.852 177 L CB -0.095 42.109 42.059 0.241 0.000 1.169 177 L HN 0.280 nan 8.230 nan 0.000 0.452 178 L N 5.969 127.301 121.223 0.183 0.000 2.415 178 L HA 0.465 4.805 4.340 0.000 0.000 0.268 178 L C -0.883 176.018 176.870 0.052 0.000 0.984 178 L CA -0.182 54.715 54.840 0.096 0.000 0.853 178 L CB 1.611 43.726 42.059 0.093 0.000 1.215 178 L HN 0.499 nan 8.230 nan 0.000 0.419 179 L N 4.681 125.885 121.223 -0.032 0.000 2.276 179 L HA 0.621 4.961 4.340 0.000 0.000 0.286 179 L C -1.311 175.395 176.870 -0.274 0.000 1.061 179 L CA 0.016 54.782 54.840 -0.124 0.000 0.807 179 L CB 0.962 42.925 42.059 -0.160 0.000 1.177 179 L HN 0.774 nan 8.230 nan 0.000 0.429 180 D N 4.702 124.950 120.400 -0.254 0.000 2.470 180 D HA 0.353 4.993 4.640 0.000 0.000 0.233 180 D C -1.771 174.456 176.300 -0.121 0.000 1.372 180 D CA -0.074 53.768 54.000 -0.264 0.000 0.994 180 D CB 0.765 41.458 40.800 -0.179 0.000 1.377 180 D HN 0.383 nan 8.370 nan 0.000 0.586 181 Y N 0.655 120.960 120.300 0.007 0.000 2.624 181 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 181 Y C -0.662 175.327 175.900 0.148 0.000 1.155 181 Y CA -1.705 56.425 58.100 0.050 0.000 1.046 181 Y CB 0.195 38.675 38.460 0.032 0.000 1.316 181 Y HN 0.300 nan 8.280 nan 0.000 0.457 182 A N 0.591 123.665 122.820 0.424 0.000 2.425 182 A HA 0.420 4.740 4.320 0.000 0.000 0.242 182 A C 1.060 178.970 177.584 0.544 0.000 1.077 182 A CA 0.262 52.537 52.037 0.397 0.000 0.781 182 A CB -0.278 18.908 19.000 0.310 0.000 1.020 182 A HN 1.170 nan 8.150 nan 0.000 0.494 183 T N -0.706 114.117 114.554 0.447 0.000 3.129 183 T HA 0.152 4.502 4.350 0.000 0.000 0.251 183 T C 0.825 175.659 174.700 0.224 0.000 1.117 183 T CA 0.426 62.746 62.100 0.366 0.000 1.034 183 T CB -0.785 68.172 68.868 0.148 0.000 0.968 183 T HN 0.894 nan 8.240 nan 0.000 0.526 184 S N 0.716 116.590 115.700 0.289 0.000 2.614 184 S HA 0.674 5.144 4.470 0.000 0.000 0.265 184 S C 1.690 176.441 174.600 0.251 0.000 1.303 184 S CA -0.411 57.925 58.200 0.227 0.000 1.000 184 S CB 1.131 64.452 63.200 0.201 0.000 0.935 184 S HN 0.310 nan 8.310 nan 0.000 0.551 185 A N 1.017 123.947 122.820 0.184 0.000 2.015 185 A HA 0.299 4.619 4.320 0.000 0.000 0.219 185 A C 0.850 178.502 177.584 0.113 0.000 1.163 185 A CA 0.766 52.901 52.037 0.163 0.000 0.646 185 A CB -0.542 18.527 19.000 0.114 0.000 0.806 185 A HN 0.855 nan 8.150 nan 0.000 0.448 186 I N -2.200 118.439 120.570 0.115 0.000 2.913 186 I HA 0.561 4.731 4.170 0.000 0.000 0.302 186 I C -0.398 175.799 176.117 0.134 0.000 1.246 186 I CA -1.194 60.162 61.300 0.093 0.000 1.010 186 I CB 1.981 40.019 38.000 0.062 0.000 1.259 186 I HN 0.136 nan 8.210 nan 0.000 0.434 187 A N 4.316 127.219 122.820 0.138 0.000 2.407 187 A HA 0.150 4.470 4.320 0.000 0.000 0.248 187 A C 0.395 178.092 177.584 0.188 0.000 1.082 187 A CA -0.003 52.153 52.037 0.197 0.000 0.785 187 A CB 0.048 19.177 19.000 0.215 0.000 1.020 187 A HN 0.795 nan 8.150 nan 0.000 0.489 188 F N 2.485 122.488 119.950 0.090 0.000 2.120 188 F HA -0.108 4.420 4.527 0.000 0.000 0.300 188 F C 2.125 177.950 175.800 0.042 0.000 1.095 188 F CA 2.549 60.577 58.000 0.047 0.000 1.249 188 F CB -0.585 38.437 39.000 0.036 0.000 0.995 188 F HN 0.562 nan 8.300 nan 0.000 0.480 189 G N 0.475 109.290 108.800 0.025 0.000 2.450 189 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 189 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 189 G C 1.789 176.656 174.900 -0.055 0.000 1.130 189 G CA 0.728 45.798 45.100 -0.049 0.000 0.760 189 G HN 0.259 nan 8.290 nan 0.000 0.557 190 K N 0.481 120.876 120.400 -0.008 0.000 2.097 190 K HA -0.104 4.216 4.320 0.000 0.000 0.206 190 K C 2.924 179.500 176.600 -0.039 0.000 1.049 190 K CA 1.726 58.015 56.287 0.003 0.000 0.933 190 K CB -0.768 31.749 32.500 0.028 0.000 0.717 190 K HN 0.549 nan 8.250 nan 0.000 0.442 191 T N -0.847 113.634 114.554 -0.123 0.000 2.777 191 T HA -0.150 4.200 4.350 0.000 0.000 0.266 191 T C 2.123 176.729 174.700 -0.158 0.000 1.040 191 T CA 1.008 63.018 62.100 -0.150 0.000 1.141 191 T CB -0.089 68.649 68.868 -0.216 0.000 0.868 191 T HN 0.176 nan 8.240 nan 0.000 0.444 192 R N 0.531 120.860 120.500 -0.285 0.000 2.073 192 R HA -0.040 4.300 4.340 0.000 0.000 0.234 192 R C 2.448 178.778 176.300 0.050 0.000 1.134 192 R CA 1.613 57.622 56.100 -0.152 0.000 0.952 192 R CB -0.752 29.430 30.300 -0.197 0.000 0.850 192 R HN 0.350 nan 8.270 nan 0.000 0.433 193 V N 1.074 121.033 119.914 0.075 0.000 2.255 193 V HA -0.287 3.833 4.120 0.000 0.000 0.247 193 V C 2.475 178.638 176.094 0.115 0.000 1.051 193 V CA 2.086 64.470 62.300 0.140 0.000 1.018 193 V CB -0.908 30.977 31.823 0.102 0.000 0.641 193 V HN 0.593 nan 8.190 nan 0.000 0.445 194 A N -1.031 121.837 122.820 0.079 0.000 1.940 194 A HA -0.294 4.027 4.320 0.000 0.000 0.219 194 A C 1.948 179.597 177.584 0.108 0.000 1.176 194 A CA 2.100 54.182 52.037 0.076 0.000 0.631 194 A CB -0.907 18.126 19.000 0.055 0.000 0.814 194 A HN 0.768 nan 8.150 nan 0.000 0.446 195 W N 0.358 121.595 121.300 -0.105 0.000 2.355 195 W HA -0.191 4.470 4.660 0.000 0.000 0.309 195 W C 2.082 178.545 176.519 -0.092 0.000 1.206 195 W CA 2.068 59.332 57.345 -0.135 0.000 1.284 195 W CB -0.753 28.567 29.460 -0.233 0.000 1.145 195 W HN 0.580 nan 8.180 nan 0.000 0.502 196 H N -0.279 118.724 119.070 -0.112 0.000 2.387 196 H HA -0.104 4.452 4.556 0.000 0.000 0.299 196 H C 1.958 177.170 175.328 -0.193 0.000 1.099 196 H CA 1.865 57.743 56.048 -0.285 0.000 1.315 196 H CB 0.019 29.710 29.762 -0.118 0.000 1.380 196 H HN 0.068 nan 8.280 nan 0.000 0.513 197 K N -0.214 120.202 120.400 0.026 0.000 2.459 197 K HA 0.065 4.385 4.320 0.000 0.000 0.193 197 K C 0.999 177.584 176.600 -0.024 0.000 1.030 197 K CA 0.625 56.913 56.287 0.002 0.000 1.026 197 K CB 0.750 33.265 32.500 0.026 0.000 0.809 197 K HN 0.465 nan 8.250 nan 0.000 0.504 198 G N 2.116 110.888 108.800 -0.047 0.000 2.160 198 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 198 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 198 G C 0.157 175.057 174.900 0.000 0.000 1.008 198 G CA 0.469 45.546 45.100 -0.038 0.000 0.724 198 G HN 0.254 nan 8.290 nan 0.000 0.514 199 V N -2.960 116.965 119.914 0.018 0.000 2.815 199 V HA 0.958 5.078 4.120 0.000 0.000 0.314 199 V C -1.690 174.426 176.094 0.037 0.000 1.064 199 V CA -2.419 59.895 62.300 0.024 0.000 0.952 199 V CB 2.027 33.863 31.823 0.021 0.000 1.020 199 V HN 0.108 nan 8.190 nan 0.000 0.439 200 P HA 0.334 nan 4.420 nan 0.000 0.274 200 P C -0.164 177.154 177.300 0.031 0.000 1.256 200 P CA -0.101 63.019 63.100 0.034 0.000 0.795 200 P CB 1.133 32.849 31.700 0.027 0.000 1.038 201 V N -3.040 116.892 119.914 0.029 0.000 3.109 201 V HA 0.575 4.696 4.120 0.000 0.000 0.317 201 V C -2.459 173.648 176.094 0.021 0.000 1.074 201 V CA -2.708 59.606 62.300 0.024 0.000 1.033 201 V CB -0.096 31.740 31.823 0.021 0.000 1.111 201 V HN 0.358 nan 8.190 nan 0.000 0.458 202 P HA 0.286 nan 4.420 nan 0.000 0.270 202 P C -2.625 174.688 177.300 0.022 0.000 1.223 202 P CA -0.892 62.219 63.100 0.018 0.000 0.785 202 P CB -0.533 31.175 31.700 0.013 0.000 0.923 203 P HA 0.094 nan 4.420 nan 0.000 0.274 203 P C 0.594 177.913 177.300 0.031 0.000 1.246 203 P CA 0.286 63.401 63.100 0.026 0.000 0.795 203 P CB 0.251 31.966 31.700 0.025 0.000 1.006 204 G N -0.037 108.786 108.800 0.038 0.000 2.143 204 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 204 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 204 G C 0.642 175.573 174.900 0.051 0.000 0.991 204 G CA 0.200 45.329 45.100 0.047 0.000 0.689 204 G HN 0.571 nan 8.290 nan 0.000 0.522 205 C N -0.717 118.610 119.300 0.045 0.000 2.964 205 C HA 0.637 5.097 4.460 0.000 0.000 0.358 205 C C 0.947 175.964 174.990 0.045 0.000 1.289 205 C CA 0.234 59.281 59.018 0.050 0.000 1.856 205 C CB -0.253 27.513 27.740 0.043 0.000 2.488 205 C HN 0.465 nan 8.230 nan 0.000 0.604 206 L N 1.343 122.586 121.223 0.034 0.000 2.371 206 L HA 0.703 5.044 4.340 0.000 0.000 0.262 206 L C -0.819 176.061 176.870 0.018 0.000 1.006 206 L CA -0.573 54.281 54.840 0.023 0.000 0.818 206 L CB 1.799 43.867 42.059 0.015 0.000 1.354 206 L HN 0.174 nan 8.230 nan 0.000 0.415 207 I N -1.961 118.612 120.570 0.006 0.000 2.785 207 I HA 0.599 4.769 4.170 0.000 0.000 0.302 207 I C -0.943 175.169 176.117 -0.009 0.000 1.069 207 I CA -0.850 60.451 61.300 0.001 0.000 1.045 207 I CB 2.059 40.057 38.000 -0.003 0.000 1.236 207 I HN 0.531 nan 8.210 nan 0.000 0.429 208 D N 3.213 123.608 120.400 -0.008 0.000 2.447 208 D HA 0.061 4.701 4.640 0.000 0.000 0.265 208 D C 1.088 177.376 176.300 -0.019 0.000 1.250 208 D CA -0.594 53.399 54.000 -0.013 0.000 1.046 208 D CB 0.941 41.736 40.800 -0.007 0.000 1.095 208 D HN 0.369 nan 8.370 nan 0.000 0.555 209 V N 0.233 120.135 119.914 -0.021 0.000 2.439 209 V HA -0.303 3.817 4.120 0.000 0.000 0.253 209 V C 1.141 177.222 176.094 -0.023 0.000 1.074 209 V CA 2.385 64.671 62.300 -0.024 0.000 1.076 209 V CB -0.944 30.866 31.823 -0.022 0.000 0.664 209 V HN 0.542 nan 8.190 nan 0.000 0.461 210 N N -0.576 118.114 118.700 -0.018 0.000 2.336 210 N HA 0.312 5.052 4.740 0.000 0.000 0.189 210 N C 1.067 176.566 175.510 -0.018 0.000 1.113 210 N CA 0.639 53.679 53.050 -0.017 0.000 0.858 210 N CB 0.736 39.216 38.487 -0.012 0.000 0.970 210 N HN 0.592 nan 8.380 nan 0.000 0.471 211 G N 0.061 108.850 108.800 -0.018 0.000 2.141 211 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 211 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 211 G C -0.149 174.746 174.900 -0.008 0.000 0.984 211 G CA -0.228 44.861 45.100 -0.018 0.000 0.660 211 G HN 0.140 nan 8.290 nan 0.000 0.525 212 V N 1.766 121.677 119.914 -0.004 0.000 2.432 212 V HA 0.432 4.552 4.120 0.000 0.000 0.275 212 V C -1.465 174.634 176.094 0.008 0.000 1.043 212 V CA -1.643 60.659 62.300 0.003 0.000 0.925 212 V CB 1.486 33.310 31.823 0.002 0.000 0.985 212 V HN 0.090 nan 8.190 nan 0.000 0.466 213 P HA 0.135 nan 4.420 nan 0.000 0.265 213 P C -0.232 177.078 177.300 0.018 0.000 1.187 213 P CA 0.602 63.714 63.100 0.021 0.000 0.766 213 P CB 0.440 32.157 31.700 0.028 0.000 0.820 214 T N -0.000 114.565 114.554 0.018 0.000 2.853 214 T HA 0.463 4.813 4.350 0.000 0.000 0.311 214 T C 0.446 175.158 174.700 0.020 0.000 1.307 214 T CA -0.303 61.807 62.100 0.017 0.000 1.019 214 T CB 0.815 69.690 68.868 0.012 0.000 1.264 214 T HN 0.383 nan 8.240 nan 0.000 0.497 215 T N 0.066 114.633 114.554 0.021 0.000 3.092 215 T HA 0.300 4.650 4.350 0.000 0.000 0.258 215 T C 0.455 175.171 174.700 0.027 0.000 1.031 215 T CA -0.378 61.736 62.100 0.023 0.000 0.925 215 T CB -0.209 68.673 68.868 0.023 0.000 1.036 215 T HN 0.415 nan 8.240 nan 0.000 0.544 216 N N 3.483 122.199 118.700 0.027 0.000 2.406 216 N HA 0.232 4.972 4.740 0.000 0.000 0.251 216 N C -1.642 173.886 175.510 0.031 0.000 1.069 216 N CA -2.303 50.770 53.050 0.038 0.000 0.947 216 N CB 1.773 40.284 38.487 0.040 0.000 1.111 216 N HN 0.076 nan 8.380 nan 0.000 0.497 217 P HA -0.024 nan 4.420 nan 0.000 0.237 217 P C 0.698 177.951 177.300 -0.080 0.000 1.178 217 P CA 0.362 63.463 63.100 0.002 0.000 0.766 217 P CB 0.220 31.949 31.700 0.049 0.000 0.876 218 A N 0.727 123.553 122.820 0.011 0.000 2.019 218 A HA -0.034 4.286 4.320 0.000 0.000 0.219 218 A C 1.547 179.027 177.584 -0.175 0.000 1.164 218 A CA 1.105 53.089 52.037 -0.089 0.000 0.644 218 A CB -1.473 17.607 19.000 0.134 0.000 0.805 218 A HN 0.243 nan 8.150 nan 0.000 0.449 222 E N 0.224 120.194 120.200 -0.384 0.000 2.408 222 E HA 0.580 4.930 4.350 0.000 0.000 0.275 222 E C -0.980 175.563 176.600 -0.095 0.000 0.935 222 E CA -0.547 55.754 56.400 -0.166 0.000 0.775 222 E CB 1.923 31.591 29.700 -0.054 0.000 1.277 222 E HN -0.173 nan 8.360 nan 0.000 0.455 223 S N 2.406 118.077 115.700 -0.047 0.000 2.565 223 S HA 0.271 4.741 4.470 0.000 0.000 0.276 223 S C -1.980 172.609 174.600 -0.018 0.000 1.326 223 S CA -1.012 57.169 58.200 -0.032 0.000 1.045 223 S CB 0.169 63.357 63.200 -0.020 0.000 0.918 223 S HN 0.324 nan 8.310 nan 0.000 0.505 224 P HA 0.254 nan 4.420 nan 0.000 0.282 224 P C -0.869 176.409 177.300 -0.037 0.000 1.262 224 P CA -0.361 62.723 63.100 -0.025 0.000 0.773 224 P CB 0.331 32.020 31.700 -0.018 0.000 0.879 225 L N 2.187 123.383 121.223 -0.044 0.000 2.453 225 L HA 0.287 4.627 4.340 0.000 0.000 0.272 225 L C 1.564 178.408 176.870 -0.044 0.000 1.182 225 L CA 0.108 54.917 54.840 -0.051 0.000 0.858 225 L CB 0.348 42.375 42.059 -0.053 0.000 1.120 225 L HN 0.588 nan 8.230 nan 0.000 0.474 226 G N 1.446 110.221 108.800 -0.041 0.000 2.882 226 G HA2 0.464 4.425 3.960 0.000 0.000 0.164 226 G HA3 0.464 4.425 3.960 0.000 0.000 0.164 226 G C -0.802 174.075 174.900 -0.039 0.000 1.429 226 G CA -0.217 44.861 45.100 -0.036 0.000 1.059 226 G HN 0.518 nan 8.290 nan 0.000 0.581 227 S N -1.811 113.868 115.700 -0.034 0.000 2.537 227 S HA 0.546 5.016 4.470 0.000 0.000 0.270 227 S C -0.770 173.817 174.600 -0.022 0.000 1.142 227 S CA -0.710 57.462 58.200 -0.048 0.000 0.870 227 S CB 1.003 64.156 63.200 -0.079 0.000 1.112 227 S HN 0.469 nan 8.310 nan 0.000 0.466 228 L N 3.696 124.910 121.223 -0.015 0.000 2.436 228 L HA 0.433 4.774 4.340 0.000 0.000 0.265 228 L C 0.006 176.874 176.870 -0.003 0.000 1.168 228 L CA -0.452 54.399 54.840 0.018 0.000 0.815 228 L CB 0.313 42.408 42.059 0.061 0.000 1.109 228 L HN 0.533 nan 8.230 nan 0.000 0.462 229 L N 0.739 121.983 121.223 0.035 0.000 2.416 229 L HA 0.428 4.768 4.340 0.000 0.000 0.262 229 L C 0.635 177.556 176.870 0.085 0.000 1.093 229 L CA -0.716 54.156 54.840 0.054 0.000 0.801 229 L CB 1.423 43.525 42.059 0.071 0.000 1.191 229 L HN 0.673 nan 8.230 nan 0.000 0.459 230 T N -1.909 112.705 114.554 0.101 0.000 2.882 230 T HA 0.370 4.721 4.350 0.000 0.000 0.287 230 T C -0.157 174.561 174.700 0.030 0.000 1.014 230 T CA -0.688 61.451 62.100 0.066 0.000 1.049 230 T CB 0.703 69.614 68.868 0.071 0.000 1.001 230 T HN 0.277 nan 8.240 nan 0.000 0.525 231 F N 0.239 120.215 119.950 0.044 0.000 2.518 231 F HA 0.495 5.022 4.527 0.000 0.000 0.359 231 F C 0.984 176.737 175.800 -0.078 0.000 1.118 231 F CA -1.038 56.944 58.000 -0.031 0.000 1.287 231 F CB -0.879 38.072 39.000 -0.081 0.000 1.132 231 F HN 1.132 nan 8.300 nan 0.000 0.587 232 A N 1.778 124.716 122.820 0.196 0.000 2.640 232 A HA -0.281 4.039 4.320 0.000 0.000 0.300 232 A C 0.799 178.276 177.584 -0.180 0.000 1.499 232 A CA 1.392 53.455 52.037 0.043 0.000 0.759 232 A CB -2.538 16.538 19.000 0.126 0.000 1.048 232 A HN 1.067 nan 8.150 nan 0.000 0.450 233 E N -1.773 118.311 120.200 -0.194 0.000 3.287 233 E HA -0.399 3.951 4.350 0.000 0.000 0.405 233 E C 1.136 177.402 176.600 -0.556 0.000 1.541 233 E CA 1.838 57.954 56.400 -0.474 0.000 1.405 233 E CB -1.135 28.114 29.700 -0.752 0.000 1.576 233 E HN 1.399 nan 8.360 nan 0.000 0.474 234 H N 1.879 120.437 119.070 -0.853 0.000 2.495 234 H HA 0.109 4.665 4.556 0.000 0.000 0.287 234 H C 1.596 176.822 175.328 -0.170 0.000 1.033 234 H CA 1.613 57.447 56.048 -0.356 0.000 1.307 234 H CB -0.131 29.468 29.762 -0.272 0.000 1.401 234 H HN 0.219 nan 8.280 nan 0.000 0.555 235 K N 0.725 120.674 120.400 -0.752 0.000 2.025 235 K HA -0.016 4.304 4.320 0.000 0.000 0.207 235 K C 2.615 178.946 176.600 -0.449 0.000 1.049 235 K CA 1.058 57.073 56.287 -0.453 0.000 0.933 235 K CB -0.188 32.142 32.500 -0.283 0.000 0.714 235 K HN 0.380 nan 8.250 nan 0.000 0.438 236 G N 0.568 108.882 108.800 -0.810 0.000 2.422 236 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 236 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 236 G C 1.413 175.961 174.900 -0.587 0.000 1.140 236 G CA 0.605 44.779 45.100 -1.544 0.000 0.775 236 G HN 0.290 nan 8.290 nan 0.000 0.545 237 Y N 2.105 122.185 120.300 -0.368 0.000 2.163 237 Y HA 0.101 4.651 4.550 0.000 0.000 0.288 237 Y C 2.801 178.569 175.900 -0.219 0.000 1.136 237 Y CA 1.021 59.018 58.100 -0.172 0.000 1.147 237 Y CB -0.661 37.815 38.460 0.027 0.000 0.987 237 Y HN 0.228 nan 8.280 nan 0.000 0.509 238 A N 0.435 122.950 122.820 -0.508 0.000 1.908 238 A HA -0.197 4.123 4.320 0.000 0.000 0.218 238 A C 2.227 179.575 177.584 -0.394 0.000 1.181 238 A CA 1.901 53.636 52.037 -0.502 0.000 0.627 238 A CB -1.292 17.555 19.000 -0.255 0.000 0.818 238 A HN 0.528 nan 8.150 nan 0.000 0.445 239 L N -0.315 120.719 121.223 -0.314 0.000 2.056 239 L HA -0.030 4.310 4.340 0.000 0.000 0.207 239 L C 2.721 179.477 176.870 -0.190 0.000 1.078 239 L CA 2.117 56.827 54.840 -0.217 0.000 0.749 239 L CB -0.950 41.029 42.059 -0.134 0.000 0.901 239 L HN 0.357 nan 8.230 nan 0.000 0.433 240 A N -0.208 122.459 122.820 -0.255 0.000 1.908 240 A HA 0.084 4.404 4.320 0.000 0.000 0.218 240 A C 1.668 179.022 177.584 -0.385 0.000 1.181 240 A CA 1.162 53.050 52.037 -0.249 0.000 0.627 240 A CB -1.194 17.638 19.000 -0.281 0.000 0.818 240 A HN 0.536 nan 8.150 nan 0.000 0.445 244 E N 2.035 122.227 120.200 -0.015 0.000 2.085 244 E HA -0.117 4.233 4.350 0.000 0.000 0.194 244 E C 1.728 178.319 176.600 -0.015 0.000 0.994 244 E CA 1.889 58.285 56.400 -0.008 0.000 0.801 244 E CB -0.095 29.574 29.700 -0.052 0.000 0.743 244 E HN 0.557 nan 8.360 nan 0.000 0.453 245 I N -0.023 120.508 120.570 -0.064 0.000 2.339 245 I HA -0.109 4.061 4.170 0.000 0.000 0.245 245 I C 2.319 178.380 176.117 -0.093 0.000 1.096 245 I CA 0.812 62.066 61.300 -0.076 0.000 1.408 245 I CB -1.102 36.834 38.000 -0.105 0.000 1.092 245 I HN 0.189 nan 8.210 nan 0.000 0.423 246 L N 0.347 121.475 121.223 -0.159 0.000 2.109 246 L HA -0.037 4.303 4.340 0.000 0.000 0.207 246 L C 2.512 179.351 176.870 -0.051 0.000 1.086 246 L CA 1.297 56.005 54.840 -0.220 0.000 0.760 246 L CB -0.901 40.779 42.059 -0.632 0.000 0.910 246 L HN 0.271 nan 8.230 nan 0.000 0.437 247 G N -0.411 108.420 108.800 0.052 0.000 2.551 247 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 247 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 247 G C 1.514 176.460 174.900 0.076 0.000 1.250 247 G CA 0.600 45.773 45.100 0.121 0.000 0.825 247 G HN 0.386 nan 8.290 nan 0.000 0.549 248 G N 1.065 109.902 108.800 0.062 0.000 2.511 248 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 248 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 248 G C 2.067 176.979 174.900 0.020 0.000 1.218 248 G CA 2.135 47.264 45.100 0.048 0.000 0.788 248 G HN 0.712 nan 8.290 nan 0.000 0.560 249 A N -0.061 122.760 122.820 0.002 0.000 1.854 249 A HA 0.206 4.526 4.320 0.000 0.000 0.214 249 A C 2.344 179.910 177.584 -0.031 0.000 1.192 249 A CA 1.567 53.594 52.037 -0.017 0.000 0.611 249 A CB -0.522 18.465 19.000 -0.022 0.000 0.832 249 A HN 0.425 nan 8.150 nan 0.000 0.442 250 L N 1.028 122.232 121.223 -0.031 0.000 2.275 250 L HA -0.065 4.275 4.340 0.000 0.000 0.215 250 L C 2.465 179.333 176.870 -0.003 0.000 1.119 250 L CA 2.280 57.101 54.840 -0.032 0.000 0.790 250 L CB -0.466 41.559 42.059 -0.058 0.000 0.919 250 L HN 0.482 nan 8.230 nan 0.000 0.443 251 S N -1.253 114.464 115.700 0.028 0.000 2.561 251 S HA 0.188 4.658 4.470 0.000 0.000 0.225 251 S C 1.562 176.241 174.600 0.131 0.000 0.977 251 S CA 0.365 58.623 58.200 0.096 0.000 0.926 251 S CB -0.480 62.802 63.200 0.137 0.000 0.769 251 S HN 0.741 nan 8.310 nan 0.000 0.533 252 G N -0.056 108.713 108.800 -0.052 0.000 2.141 252 G HA2 -0.068 3.892 3.960 0.000 0.000 0.242 252 G HA3 -0.068 3.892 3.960 0.000 0.000 0.242 252 G C 0.399 174.917 174.900 -0.638 0.000 0.982 252 G CA -0.053 44.879 45.100 -0.281 0.000 0.662 252 G HN 1.035 nan 8.290 nan 0.000 0.527 253 G N -0.774 107.842 108.800 -0.306 0.000 2.641 253 G HA2 0.620 4.580 3.960 0.000 0.000 0.239 253 G HA3 0.620 4.580 3.960 0.000 0.000 0.239 253 G C -0.303 174.548 174.900 -0.082 0.000 1.402 253 G CA -0.586 44.400 45.100 -0.189 0.000 1.046 253 G HN 0.234 nan 8.290 nan 0.000 0.565 254 K N 0.741 121.130 120.400 -0.018 0.000 2.138 254 K HA 0.434 4.754 4.320 0.000 0.000 0.263 254 K C 0.400 177.015 176.600 0.026 0.000 0.965 254 K CA -0.410 55.879 56.287 0.004 0.000 0.868 254 K CB 1.429 33.911 32.500 -0.030 0.000 1.083 254 K HN 0.703 nan 8.250 nan 0.000 0.443 255 T N -1.652 112.953 114.554 0.086 0.000 2.881 255 T HA 0.299 4.649 4.350 0.000 0.000 0.278 255 T C 0.239 174.951 174.700 0.020 0.000 0.982 255 T CA -0.557 61.607 62.100 0.107 0.000 0.989 255 T CB 0.646 69.620 68.868 0.177 0.000 1.058 255 T HN 0.311 nan 8.240 nan 0.000 0.529 256 T N 3.104 117.695 114.554 0.062 0.000 2.794 256 T HA 0.452 4.802 4.350 0.000 0.000 0.296 256 T C -0.129 174.616 174.700 0.075 0.000 0.949 256 T CA -0.249 61.845 62.100 -0.011 0.000 1.101 256 T CB -0.402 68.509 68.868 0.071 0.000 0.905 256 T HN 0.924 nan 8.240 nan 0.000 0.516 257 H N 0.885 119.974 119.070 0.032 0.000 2.849 257 H HA 0.209 4.765 4.556 0.000 0.000 0.271 257 H C 0.861 176.197 175.328 0.013 0.000 1.461 257 H CA -0.782 55.282 56.048 0.026 0.000 1.146 257 H CB 0.621 30.397 29.762 0.024 0.000 1.834 257 H HN 0.450 nan 8.280 nan 0.000 0.555 258 Q N 0.323 120.219 119.800 0.161 0.000 2.014 258 Q HA -0.217 4.123 4.340 0.000 0.000 0.207 258 Q C 0.991 177.006 176.000 0.026 0.000 0.993 258 Q CA 2.825 58.670 55.803 0.070 0.000 0.850 258 Q CB -0.082 28.703 28.738 0.078 0.000 0.916 258 Q HN 0.641 nan 8.270 nan 0.000 0.417 259 E N -0.090 120.167 120.200 0.096 0.000 2.187 259 E HA -0.179 4.171 4.350 0.000 0.000 0.199 259 E C 1.707 178.266 176.600 -0.070 0.000 1.004 259 E CA 1.938 58.370 56.400 0.054 0.000 0.813 259 E CB -0.202 29.613 29.700 0.192 0.000 0.736 259 E HN 0.687 nan 8.360 nan 0.000 0.468 260 T N -2.470 111.945 114.554 -0.231 0.000 3.044 260 T HA 0.273 4.624 4.350 0.000 0.000 0.260 260 T C 0.508 175.112 174.700 -0.161 0.000 1.019 260 T CA -0.426 61.530 62.100 -0.240 0.000 0.921 260 T CB -0.164 68.452 68.868 -0.420 0.000 1.053 260 T HN -0.083 nan 8.240 nan 0.000 0.533 261 L N 2.629 123.779 121.223 -0.122 0.000 2.490 261 L HA 0.185 4.525 4.340 0.000 0.000 0.274 261 L C 0.664 177.485 176.870 -0.083 0.000 1.201 261 L CA -0.438 54.347 54.840 -0.091 0.000 0.869 261 L CB 0.297 42.317 42.059 -0.065 0.000 1.123 261 L HN 0.202 nan 8.230 nan 0.000 0.484 262 Q N 1.232 120.973 119.800 -0.099 0.000 2.421 262 Q HA 0.055 4.395 4.340 0.000 0.000 0.255 262 Q C 1.110 177.049 176.000 -0.101 0.000 1.013 262 Q CA 0.282 56.010 55.803 -0.125 0.000 0.895 262 Q CB 0.727 29.356 28.738 -0.182 0.000 1.271 262 Q HN 0.764 nan 8.270 nan 0.000 0.460 263 T N -3.216 111.283 114.554 -0.092 0.000 3.107 263 T HA 0.167 4.517 4.350 0.000 0.000 0.249 263 T C 0.581 175.259 174.700 -0.037 0.000 1.096 263 T CA 0.064 62.145 62.100 -0.031 0.000 1.012 263 T CB 0.276 69.168 68.868 0.040 0.000 0.977 263 T HN 0.317 nan 8.240 nan 0.000 0.527 264 S N 1.275 116.906 115.700 -0.114 0.000 2.536 264 S HA 0.521 4.991 4.470 0.000 0.000 0.271 264 S C -2.498 172.032 174.600 -0.117 0.000 1.134 264 S CA -1.308 56.843 58.200 -0.082 0.000 0.897 264 S CB 2.190 65.373 63.200 -0.030 0.000 1.094 264 S HN -0.062 nan 8.310 nan 0.000 0.473 265 P HA 0.106 nan 4.420 nan 0.000 0.237 265 P C 0.189 177.444 177.300 -0.074 0.000 1.178 265 P CA 0.675 63.719 63.100 -0.092 0.000 0.766 265 P CB 0.084 31.742 31.700 -0.071 0.000 0.876 266 D N 0.007 120.389 120.400 -0.030 0.000 2.354 266 D HA 0.078 4.719 4.640 0.000 0.000 0.209 266 D C 0.834 177.171 176.300 0.061 0.000 1.015 266 D CA 0.188 54.213 54.000 0.041 0.000 0.867 266 D CB 0.177 41.037 40.800 0.100 0.000 0.933 266 D HN 0.095 nan 8.370 nan 0.000 0.520 267 A N 1.598 124.353 122.820 -0.108 0.000 2.906 267 A HA 0.270 4.590 4.320 0.000 0.000 0.289 267 A C 0.325 177.816 177.584 -0.155 0.000 1.675 267 A CA -0.151 51.772 52.037 -0.189 0.000 1.372 267 A CB -1.036 17.541 19.000 -0.705 0.000 1.091 267 A HN 0.096 nan 8.150 nan 0.000 0.579 268 I N 3.649 124.110 120.570 -0.182 0.000 2.291 268 I HA 0.219 4.389 4.170 0.000 0.000 0.290 268 I C -0.588 175.284 176.117 -0.408 0.000 1.050 268 I CA -0.237 60.895 61.300 -0.281 0.000 1.245 268 I CB 0.691 38.526 38.000 -0.275 0.000 1.405 268 I HN 0.303 nan 8.210 nan 0.000 0.478 269 L N 6.141 127.254 121.223 -0.183 0.000 2.346 269 L HA 0.494 4.834 4.340 0.000 0.000 0.276 269 L C -0.451 176.405 176.870 -0.023 0.000 1.006 269 L CA -0.493 54.284 54.840 -0.105 0.000 0.817 269 L CB 1.676 43.711 42.059 -0.041 0.000 1.272 269 L HN 0.590 nan 8.230 nan 0.000 0.421 270 N N 0.836 119.539 118.700 0.006 0.000 2.319 270 N HA 0.653 5.394 4.740 0.000 0.000 0.305 270 N C -0.830 174.710 175.510 0.048 0.000 1.103 270 N CA -0.442 52.635 53.050 0.045 0.000 0.815 270 N CB 2.262 40.783 38.487 0.057 0.000 1.288 270 N HN 0.502 nan 8.380 nan 0.000 0.493 274 T N 4.360 118.923 114.554 0.014 0.000 2.792 274 T HA 0.605 4.956 4.350 0.000 0.000 0.280 274 T C -0.040 174.585 174.700 -0.125 0.000 0.990 274 T CA -0.778 61.223 62.100 -0.164 0.000 0.960 274 T CB 0.616 69.342 68.868 -0.236 0.000 0.939 274 T HN 0.406 nan 8.240 nan 0.000 0.439 275 I N 4.228 124.723 120.570 -0.125 0.000 2.359 275 I HA 0.482 4.652 4.170 0.000 0.000 0.294 275 I C -0.067 175.983 176.117 -0.112 0.000 0.987 275 I CA -0.987 60.274 61.300 -0.065 0.000 1.225 275 I CB 1.036 39.059 38.000 0.038 0.000 1.366 275 I HN 0.604 nan 8.210 nan 0.000 0.466 276 I N 7.075 127.577 120.570 -0.112 0.000 2.418 276 I HA 0.469 4.640 4.170 0.000 0.000 0.287 276 I C -0.544 175.539 176.117 -0.057 0.000 1.008 276 I CA -0.425 60.790 61.300 -0.143 0.000 1.104 276 I CB 1.941 39.743 38.000 -0.329 0.000 1.264 276 I HN 0.346 nan 8.210 nan 0.000 0.438 277 I N 5.435 126.072 120.570 0.112 0.000 2.466 277 I HA 0.263 4.433 4.170 0.000 0.000 0.289 277 I C -0.135 176.213 176.117 0.386 0.000 1.026 277 I CA -0.581 60.847 61.300 0.213 0.000 1.078 277 I CB 1.780 39.919 38.000 0.231 0.000 1.249 277 I HN 0.458 nan 8.210 nan 0.000 0.429 278 N N 8.757 127.674 118.700 0.362 0.000 2.399 278 N HA 0.176 4.916 4.740 0.000 0.000 0.259 278 N C -1.597 173.974 175.510 0.102 0.000 1.160 278 N CA -2.016 51.149 53.050 0.191 0.000 0.946 278 N CB 1.044 39.612 38.487 0.137 0.000 1.156 278 N HN 0.315 nan 8.380 nan 0.000 0.489 279 P HA -0.090 nan 4.420 nan 0.000 0.226 279 P C 0.265 177.701 177.300 0.228 0.000 1.153 279 P CA 1.055 64.326 63.100 0.286 0.000 0.777 279 P CB 0.406 32.203 31.700 0.162 0.000 0.794 280 E N -0.191 120.038 120.200 0.048 0.000 2.418 280 E HA -0.021 4.329 4.350 0.000 0.000 0.197 280 E C 1.914 178.506 176.600 -0.015 0.000 1.026 280 E CA 0.324 56.735 56.400 0.019 0.000 0.862 280 E CB -0.415 29.263 29.700 -0.036 0.000 0.799 280 E HN 0.344 nan 8.360 nan 0.000 0.518 281 L N 0.165 121.321 121.223 -0.111 0.000 2.275 281 L HA -0.045 4.295 4.340 0.000 0.000 0.215 281 L C 0.627 177.330 176.870 -0.279 0.000 1.119 281 L CA 0.323 55.017 54.840 -0.243 0.000 0.790 281 L CB -0.175 41.652 42.059 -0.386 0.000 0.919 281 L HN 0.010 nan 8.230 nan 0.000 0.443 282 F N 0.018 119.988 119.950 0.033 0.000 2.410 282 F HA 0.315 4.842 4.527 0.000 0.000 0.334 282 F C 1.318 177.132 175.800 0.023 0.000 1.134 282 F CA -0.789 57.230 58.000 0.031 0.000 1.227 282 F CB 0.433 39.458 39.000 0.042 0.000 1.194 282 F HN -0.238 nan 8.300 nan 0.000 0.571 283 G N 1.289 110.219 108.800 0.217 0.000 2.770 283 G HA2 0.470 4.430 3.960 0.000 0.000 0.307 283 G HA3 0.470 4.430 3.960 0.000 0.000 0.307 283 G C -0.416 174.551 174.900 0.113 0.000 0.863 283 G CA -0.205 44.967 45.100 0.120 0.000 1.595 283 G HN 0.857 nan 8.290 nan 0.000 0.496 284 A N 4.461 127.347 122.820 0.110 0.000 3.410 284 A HA 0.597 4.918 4.320 0.000 0.000 0.276 284 A C -0.941 176.679 177.584 0.061 0.000 0.995 284 A CA -0.808 51.277 52.037 0.079 0.000 0.934 284 A CB 1.061 20.116 19.000 0.091 0.000 1.191 284 A HN 0.407 nan 8.150 nan 0.000 0.511 285 P HA -0.114 nan 4.420 nan 0.000 0.222 285 P C 0.211 177.528 177.300 0.029 0.000 1.147 285 P CA 1.298 64.418 63.100 0.034 0.000 0.790 285 P CB 0.387 32.101 31.700 0.024 0.000 0.780 286 D N -1.694 118.721 120.400 0.024 0.000 2.368 286 D HA 0.016 4.656 4.640 0.000 0.000 0.218 286 D C 1.571 177.885 176.300 0.022 0.000 1.112 286 D CA -0.188 53.822 54.000 0.017 0.000 0.834 286 D CB -0.834 39.968 40.800 0.005 0.000 0.953 286 D HN -0.018 nan 8.370 nan 0.000 0.505 287 C N 0.269 119.593 119.300 0.039 0.000 2.398 287 C HA -0.165 4.295 4.460 0.000 0.000 0.276 287 C C 2.342 177.375 174.990 0.070 0.000 1.222 287 C CA 0.988 60.038 59.018 0.052 0.000 1.746 287 C CB -0.917 26.887 27.740 0.107 0.000 2.039 287 C HN 0.372 nan 8.230 nan 0.000 0.470 288 N N 1.279 120.028 118.700 0.082 0.000 2.069 288 N HA -0.088 4.652 4.740 0.000 0.000 0.191 288 N C 1.960 177.504 175.510 0.056 0.000 1.031 288 N CA 2.038 55.137 53.050 0.081 0.000 0.852 288 N CB -0.866 37.654 38.487 0.054 0.000 1.018 288 N HN 0.668 nan 8.380 nan 0.000 0.423 289 A N 1.080 123.923 122.820 0.038 0.000 1.930 289 A HA -0.121 4.199 4.320 0.000 0.000 0.217 289 A C 2.122 179.725 177.584 0.031 0.000 1.175 289 A CA 1.104 53.159 52.037 0.029 0.000 0.627 289 A CB -0.340 18.671 19.000 0.018 0.000 0.815 289 A HN 0.167 nan 8.150 nan 0.000 0.443 290 Q N -0.465 119.347 119.800 0.019 0.000 2.119 290 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 290 Q C 2.163 178.187 176.000 0.040 0.000 0.972 290 Q CA 1.945 57.753 55.803 0.008 0.000 0.847 290 Q CB -0.914 27.806 28.738 -0.030 0.000 0.903 290 Q HN 0.667 nan 8.270 nan 0.000 0.433 291 T N 1.079 115.655 114.554 0.037 0.000 2.737 291 T HA -0.145 4.205 4.350 0.000 0.000 0.265 291 T C 1.755 176.529 174.700 0.122 0.000 1.038 291 T CA 1.529 63.666 62.100 0.061 0.000 1.144 291 T CB -0.083 68.813 68.868 0.046 0.000 0.866 291 T HN 0.206 nan 8.240 nan 0.000 0.434 292 E N 1.578 121.829 120.200 0.084 0.000 2.110 292 E HA 0.009 4.359 4.350 0.000 0.000 0.193 292 E C 2.201 178.852 176.600 0.085 0.000 0.988 292 E CA 1.313 57.754 56.400 0.068 0.000 0.804 292 E CB -0.607 29.119 29.700 0.043 0.000 0.745 292 E HN 0.414 nan 8.360 nan 0.000 0.458 293 A N -0.069 122.807 122.820 0.093 0.000 1.902 293 A HA -0.156 4.164 4.320 0.000 0.000 0.217 293 A C 2.222 179.911 177.584 0.176 0.000 1.181 293 A CA 1.527 53.625 52.037 0.102 0.000 0.623 293 A CB -0.982 18.053 19.000 0.059 0.000 0.818 293 A HN 0.450 nan 8.150 nan 0.000 0.443 294 F N 0.959 120.941 119.950 0.054 0.000 2.146 294 F HA 0.008 4.536 4.527 0.000 0.000 0.298 294 F C 2.510 178.407 175.800 0.163 0.000 1.096 294 F CA 0.956 59.029 58.000 0.121 0.000 1.275 294 F CB -0.570 38.460 39.000 0.051 0.000 1.008 294 F HN 0.249 nan 8.300 nan 0.000 0.480 295 A N 0.126 122.954 122.820 0.013 0.000 1.892 295 A HA -0.297 4.023 4.320 0.000 0.000 0.218 295 A C 2.291 179.816 177.584 -0.098 0.000 1.188 295 A CA 2.066 54.052 52.037 -0.085 0.000 0.631 295 A CB -1.136 17.873 19.000 0.016 0.000 0.822 295 A HN 0.615 nan 8.150 nan 0.000 0.447 296 E N -1.226 118.972 120.200 -0.004 0.000 2.072 296 E HA -0.201 4.149 4.350 0.000 0.000 0.191 296 E C 1.968 178.588 176.600 0.033 0.000 0.985 296 E CA 1.115 57.527 56.400 0.020 0.000 0.801 296 E CB -0.396 29.340 29.700 0.061 0.000 0.750 296 E HN 0.835 nan 8.360 nan 0.000 0.452 297 W N 1.203 122.420 121.300 -0.138 0.000 2.358 297 W HA -0.165 4.495 4.660 0.000 0.000 0.303 297 W C 1.812 178.210 176.519 -0.202 0.000 1.208 297 W CA 1.232 58.500 57.345 -0.128 0.000 1.274 297 W CB -0.463 28.955 29.460 -0.070 0.000 1.138 297 W HN 0.063 nan 8.180 nan 0.000 0.515 298 V N 2.241 121.904 119.914 -0.418 0.000 2.515 298 V HA -0.240 3.881 4.120 0.000 0.000 0.250 298 V C 2.315 178.188 176.094 -0.368 0.000 1.058 298 V CA 2.073 64.046 62.300 -0.545 0.000 1.064 298 V CB -0.419 30.962 31.823 -0.736 0.000 0.675 298 V HN 0.085 nan 8.190 nan 0.000 0.461 299 K N -0.033 120.206 120.400 -0.268 0.000 2.432 299 K HA 0.113 4.433 4.320 0.000 0.000 0.196 299 K C 1.865 178.373 176.600 -0.153 0.000 1.038 299 K CA 0.906 57.073 56.287 -0.200 0.000 0.986 299 K CB -0.143 32.276 32.500 -0.134 0.000 0.782 299 K HN 0.520 nan 8.250 nan 0.000 0.485 300 A N 1.072 123.785 122.820 -0.178 0.000 2.238 300 A HA 0.009 4.330 4.320 0.000 0.000 0.208 300 A C 0.957 178.452 177.584 -0.148 0.000 1.177 300 A CA 0.080 52.042 52.037 -0.126 0.000 0.804 300 A CB 0.006 18.922 19.000 -0.140 0.000 0.823 300 A HN 0.133 nan 8.150 nan 0.000 0.482 301 S N 1.255 116.832 115.700 -0.205 0.000 2.552 301 S HA 0.274 4.744 4.470 0.000 0.000 0.289 301 S C -2.497 172.131 174.600 0.047 0.000 1.304 301 S CA -1.141 56.968 58.200 -0.152 0.000 1.063 301 S CB 0.141 63.241 63.200 -0.168 0.000 0.848 301 S HN 0.210 nan 8.310 nan 0.000 0.499 302 P HA 0.158 nan 4.420 nan 0.000 0.266 302 P C -0.739 176.587 177.300 0.043 0.000 1.195 302 P CA 0.405 63.483 63.100 -0.037 0.000 0.768 302 P CB 0.289 31.946 31.700 -0.071 0.000 0.838 303 H N -1.052 117.987 119.070 -0.052 0.000 3.042 303 H HA 0.351 4.907 4.556 0.000 0.000 0.346 303 H C -1.149 174.161 175.328 -0.028 0.000 1.294 303 H CA -0.901 55.123 56.048 -0.040 0.000 1.141 303 H CB 0.362 30.100 29.762 -0.041 0.000 1.872 303 H HN 0.186 nan 8.280 nan 0.000 0.541 304 D N 1.059 121.492 120.400 0.056 0.000 2.423 304 D HA -0.005 4.635 4.640 0.000 0.000 0.238 304 D C 0.973 177.325 176.300 0.087 0.000 1.142 304 D CA 0.049 54.062 54.000 0.022 0.000 0.884 304 D CB 0.902 41.726 40.800 0.040 0.000 1.199 304 D HN 0.451 nan 8.370 nan 0.000 0.438 305 D N 0.611 121.025 120.400 0.025 0.000 2.178 305 D HA -0.150 4.490 4.640 0.000 0.000 0.201 305 D C 1.094 177.447 176.300 0.089 0.000 0.980 305 D CA 0.908 54.944 54.000 0.059 0.000 0.842 305 D CB 0.175 40.980 40.800 0.008 0.000 0.948 305 D HN 0.558 nan 8.370 nan 0.000 0.472 306 D N 0.643 121.080 120.400 0.062 0.000 2.355 306 D HA -0.064 4.576 4.640 0.000 0.000 0.218 306 D C 0.461 176.796 176.300 0.058 0.000 1.004 306 D CA 0.345 54.374 54.000 0.049 0.000 0.880 306 D CB -0.019 40.800 40.800 0.031 0.000 0.911 306 D HN 0.081 nan 8.370 nan 0.000 0.528 307 K N 1.578 122.029 120.400 0.086 0.000 2.954 307 K HA 0.266 4.586 4.320 0.000 0.000 0.171 307 K C -2.615 174.009 176.600 0.039 0.000 1.079 307 K CA -1.392 54.934 56.287 0.064 0.000 0.908 307 K CB 1.952 34.486 32.500 0.056 0.000 1.142 307 K HN 0.096 nan 8.250 nan 0.000 0.613 308 P HA 0.118 nan 4.420 nan 0.000 0.274 308 P C -0.089 177.059 177.300 -0.253 0.000 1.237 308 P CA -0.436 62.486 63.100 -0.297 0.000 0.793 308 P CB 0.802 32.396 31.700 -0.177 0.000 0.977 309 I N 1.169 121.513 120.570 -0.376 0.000 2.556 309 I HA 0.032 4.202 4.170 0.000 0.000 0.284 309 I C 0.759 176.814 176.117 -0.104 0.000 1.114 309 I CA 0.443 61.624 61.300 -0.197 0.000 1.418 309 I CB -0.268 37.602 38.000 -0.216 0.000 1.394 309 I HN 0.105 nan 8.210 nan 0.000 0.552 310 L N 6.387 127.595 121.223 -0.025 0.000 2.334 310 L HA 0.539 4.879 4.340 0.000 0.000 0.270 310 L C -0.235 176.681 176.870 0.076 0.000 1.018 310 L CA -0.975 53.889 54.840 0.040 0.000 0.811 310 L CB 1.138 43.248 42.059 0.086 0.000 1.271 310 L HN 0.378 nan 8.230 nan 0.000 0.443 311 L N 1.715 123.029 121.223 0.152 0.000 2.439 311 L HA 0.325 4.666 4.340 0.000 0.000 0.261 311 L C -2.092 174.914 176.870 0.227 0.000 1.153 311 L CA -1.847 53.118 54.840 0.208 0.000 0.808 311 L CB 0.316 42.560 42.059 0.309 0.000 1.126 311 L HN 0.270 nan 8.230 nan 0.000 0.460 312 P HA 0.036 nan 4.420 nan 0.000 0.264 312 P C 0.707 178.157 177.300 0.251 0.000 1.193 312 P CA 0.829 64.048 63.100 0.198 0.000 0.763 312 P CB 0.680 32.481 31.700 0.169 0.000 0.810 313 G N 2.664 111.587 108.800 0.203 0.000 2.241 313 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 313 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 313 G C 1.137 176.024 174.900 -0.021 0.000 0.998 313 G CA 0.419 45.623 45.100 0.173 0.000 0.621 313 G HN 0.545 nan 8.290 nan 0.000 0.519 314 E N -0.679 119.479 120.200 -0.071 0.000 2.150 314 E HA -0.060 4.290 4.350 0.000 0.000 0.193 314 E C 1.960 178.441 176.600 -0.198 0.000 0.985 314 E CA 1.134 57.275 56.400 -0.432 0.000 0.814 314 E CB -0.204 29.409 29.700 -0.146 0.000 0.752 314 E HN 0.697 nan 8.360 nan 0.000 0.466 315 W N 1.707 122.920 121.300 -0.145 0.000 2.318 315 W HA -0.236 4.424 4.660 0.000 0.000 0.313 315 W C 1.818 178.265 176.519 -0.120 0.000 1.221 315 W CA 2.157 59.440 57.345 -0.102 0.000 1.266 315 W CB -0.021 29.415 29.460 -0.040 0.000 1.150 315 W HN 0.094 nan 8.180 nan 0.000 0.496 316 E N -0.265 120.007 120.200 0.119 0.000 2.077 316 E HA -0.210 4.140 4.350 0.000 0.000 0.193 316 E C 2.163 178.641 176.600 -0.202 0.000 0.989 316 E CA 2.102 58.489 56.400 -0.021 0.000 0.800 316 E CB -0.883 28.915 29.700 0.162 0.000 0.746 316 E HN 0.139 nan 8.360 nan 0.000 0.452 317 V N 1.787 121.549 119.914 -0.253 0.000 2.287 317 V HA -0.302 3.818 4.120 0.000 0.000 0.248 317 V C 1.731 177.651 176.094 -0.289 0.000 1.053 317 V CA 1.969 64.086 62.300 -0.305 0.000 1.027 317 V CB -0.559 30.927 31.823 -0.562 0.000 0.646 317 V HN 0.295 nan 8.190 nan 0.000 0.447 318 N N -0.036 118.462 118.700 -0.338 0.000 2.142 318 N HA -0.120 4.620 4.740 0.000 0.000 0.186 318 N C 1.923 177.230 175.510 -0.338 0.000 1.023 318 N CA 1.883 54.751 53.050 -0.303 0.000 0.852 318 N CB -0.715 37.595 38.487 -0.295 0.000 0.998 318 N HN 0.478 nan 8.380 nan 0.000 0.424 319 T N 0.991 115.248 114.554 -0.496 0.000 2.708 319 T HA -0.129 4.221 4.350 0.000 0.000 0.266 319 T C 1.958 176.483 174.700 -0.292 0.000 1.037 319 T CA 0.977 62.778 62.100 -0.498 0.000 1.146 319 T CB -0.054 68.335 68.868 -0.799 0.000 0.865 319 T HN 0.255 nan 8.240 nan 0.000 0.435 320 R N 0.856 121.212 120.500 -0.241 0.000 2.096 320 R HA -0.130 4.210 4.340 0.000 0.000 0.240 320 R C 2.668 178.895 176.300 -0.121 0.000 1.139 320 R CA 1.665 57.678 56.100 -0.145 0.000 0.952 320 R CB -0.187 30.042 30.300 -0.118 0.000 0.854 320 R HN 0.275 nan 8.270 nan 0.000 0.436 321 R N 0.285 120.705 120.500 -0.134 0.000 2.073 321 R HA -0.212 4.128 4.340 0.000 0.000 0.234 321 R C 2.166 178.407 176.300 -0.098 0.000 1.134 321 R CA 2.113 58.151 56.100 -0.103 0.000 0.952 321 R CB -0.259 29.979 30.300 -0.103 0.000 0.850 321 R HN 0.210 nan 8.270 nan 0.000 0.433 322 E N 0.526 120.651 120.200 -0.126 0.000 2.058 322 E HA -0.199 4.151 4.350 0.000 0.000 0.194 322 E C 1.961 178.506 176.600 -0.092 0.000 0.997 322 E CA 1.746 58.079 56.400 -0.112 0.000 0.801 322 E CB -0.022 29.593 29.700 -0.143 0.000 0.746 322 E HN 0.317 nan 8.360 nan 0.000 0.450 323 R N -0.343 120.097 120.500 -0.099 0.000 2.153 323 R HA 0.004 4.344 4.340 0.000 0.000 0.218 323 R C 2.507 178.781 176.300 -0.043 0.000 1.072 323 R CA 1.151 57.210 56.100 -0.067 0.000 0.990 323 R CB -0.096 30.164 30.300 -0.067 0.000 0.889 323 R HN 0.334 nan 8.270 nan 0.000 0.452 324 Q N 0.632 120.404 119.800 -0.048 0.000 2.124 324 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 324 Q C 1.857 177.838 176.000 -0.031 0.000 0.977 324 Q CA 1.215 56.999 55.803 -0.033 0.000 0.850 324 Q CB -0.063 28.653 28.738 -0.036 0.000 0.901 324 Q HN 0.285 nan 8.270 nan 0.000 0.429 325 K N 0.135 120.510 120.400 -0.041 0.000 2.076 325 K HA -0.087 4.234 4.320 0.000 0.000 0.204 325 K C 1.817 178.394 176.600 -0.039 0.000 1.051 325 K CA 0.818 57.083 56.287 -0.038 0.000 0.949 325 K CB 0.400 32.874 32.500 -0.043 0.000 0.726 325 K HN 0.046 nan 8.250 nan 0.000 0.443 326 Q N -0.530 119.243 119.800 -0.045 0.000 2.378 326 Q HA 0.191 4.531 4.340 0.000 0.000 0.216 326 Q C 0.432 176.403 176.000 -0.048 0.000 0.892 326 Q CA 0.682 56.456 55.803 -0.049 0.000 0.931 326 Q CB 1.456 30.160 28.738 -0.056 0.000 1.086 326 Q HN 0.461 nan 8.270 nan 0.000 0.528 327 G N 1.109 109.890 108.800 -0.033 0.000 2.619 327 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 327 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 327 G C -0.871 174.028 174.900 -0.000 0.000 1.256 327 G CA -0.882 44.210 45.100 -0.015 0.000 0.826 327 G HN 0.116 nan 8.290 nan 0.000 0.619 328 I N 3.030 123.631 120.570 0.051 0.000 2.371 328 I HA 0.323 4.493 4.170 0.000 0.000 0.290 328 I C -1.597 174.582 176.117 0.103 0.000 1.028 328 I CA -1.950 59.395 61.300 0.074 0.000 1.345 328 I CB 1.836 39.900 38.000 0.107 0.000 1.407 328 I HN 0.289 nan 8.210 nan 0.000 0.501 329 P HA 0.300 nan 4.420 nan 0.000 0.280 329 P C -1.088 176.296 177.300 0.141 0.000 1.244 329 P CA -0.193 62.943 63.100 0.060 0.000 0.784 329 P CB 1.156 32.866 31.700 0.017 0.000 0.913 330 L N 3.337 124.685 121.223 0.209 0.000 2.385 330 L HA 0.330 4.670 4.340 0.000 0.000 0.273 330 L C 0.712 177.725 176.870 0.238 0.000 0.990 330 L CA -0.964 54.038 54.840 0.271 0.000 0.821 330 L CB 2.084 44.383 42.059 0.400 0.000 1.279 330 L HN 0.431 nan 8.230 nan 0.000 0.412 331 D N 2.420 122.924 120.400 0.173 0.000 2.362 331 D HA 0.061 4.701 4.640 0.000 0.000 0.242 331 D C 0.831 177.255 176.300 0.207 0.000 1.132 331 D CA -0.149 53.917 54.000 0.109 0.000 0.907 331 D CB 1.998 42.830 40.800 0.054 0.000 1.195 331 D HN 0.572 nan 8.370 nan 0.000 0.429 332 A N 2.154 125.049 122.820 0.126 0.000 1.972 332 A HA -0.018 4.303 4.320 0.000 0.000 0.219 332 A C 2.083 179.812 177.584 0.242 0.000 1.169 332 A CA 1.792 53.986 52.037 0.262 0.000 0.635 332 A CB -1.007 18.053 19.000 0.100 0.000 0.810 332 A HN 0.746 nan 8.150 nan 0.000 0.446 333 G N -1.256 107.602 108.800 0.096 0.000 2.394 333 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 333 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 333 G C 1.889 176.824 174.900 0.059 0.000 1.165 333 G CA 1.249 46.360 45.100 0.019 0.000 0.784 333 G HN 0.515 nan 8.290 nan 0.000 0.535 334 S N -0.849 114.914 115.700 0.104 0.000 2.368 334 S HA -0.117 4.353 4.470 0.000 0.000 0.225 334 S C 1.876 176.612 174.600 0.227 0.000 1.030 334 S CA 1.360 59.649 58.200 0.149 0.000 0.999 334 S CB -0.454 62.847 63.200 0.168 0.000 0.844 334 S HN 0.593 nan 8.310 nan 0.000 0.459 335 W N 1.470 122.829 121.300 0.099 0.000 2.358 335 W HA -0.141 4.519 4.660 0.000 0.000 0.303 335 W C 2.254 178.804 176.519 0.051 0.000 1.208 335 W CA 1.321 58.709 57.345 0.071 0.000 1.274 335 W CB -0.381 29.160 29.460 0.134 0.000 1.138 335 W HN 0.369 nan 8.180 nan 0.000 0.515 336 Q N 0.666 120.474 119.800 0.013 0.000 2.050 336 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 336 Q C 2.433 178.362 176.000 -0.118 0.000 0.980 336 Q CA 2.197 57.941 55.803 -0.098 0.000 0.840 336 Q CB -0.924 27.823 28.738 0.015 0.000 0.898 336 Q HN 0.349 nan 8.270 nan 0.000 0.424 337 A N 0.579 123.374 122.820 -0.041 0.000 1.908 337 A HA -0.184 4.136 4.320 0.000 0.000 0.218 337 A C 2.194 179.749 177.584 -0.048 0.000 1.181 337 A CA 1.418 53.437 52.037 -0.030 0.000 0.627 337 A CB -0.734 18.273 19.000 0.012 0.000 0.818 337 A HN 0.385 nan 8.150 nan 0.000 0.445 338 I N -0.708 119.837 120.570 -0.042 0.000 2.179 338 I HA -0.335 3.835 4.170 0.000 0.000 0.242 338 I C 2.567 178.653 176.117 -0.052 0.000 1.088 338 I CA 1.334 62.657 61.300 0.038 0.000 1.357 338 I CB -0.471 37.568 38.000 0.065 0.000 1.051 338 I HN 0.394 nan 8.210 nan 0.000 0.409 339 C N 0.444 119.519 119.300 -0.375 0.000 2.432 339 C HA -0.164 4.296 4.460 0.000 0.000 0.277 339 C C 2.492 177.407 174.990 -0.124 0.000 1.249 339 C CA 0.724 59.539 59.018 -0.338 0.000 1.725 339 C CB -1.008 26.388 27.740 -0.574 0.000 2.028 339 C HN 0.518 nan 8.230 nan 0.000 0.477 340 D N 0.902 121.233 120.400 -0.114 0.000 2.123 340 D HA -0.092 4.548 4.640 0.000 0.000 0.196 340 D C 2.286 178.569 176.300 -0.028 0.000 0.992 340 D CA 1.744 55.710 54.000 -0.056 0.000 0.833 340 D CB -0.500 40.269 40.800 -0.052 0.000 0.954 340 D HN 0.499 nan 8.370 nan 0.000 0.455 341 A N 0.888 123.689 122.820 -0.033 0.000 1.933 341 A HA -0.029 4.291 4.320 0.000 0.000 0.218 341 A C 2.304 179.927 177.584 0.064 0.000 1.175 341 A CA 2.108 54.095 52.037 -0.083 0.000 0.628 341 A CB -0.628 18.158 19.000 -0.356 0.000 0.814 341 A HN 0.235 nan 8.150 nan 0.000 0.444 342 A N -0.105 122.851 122.820 0.227 0.000 1.902 342 A HA -0.162 4.158 4.320 0.000 0.000 0.217 342 A C 2.226 179.857 177.584 0.078 0.000 1.181 342 A CA 1.535 53.679 52.037 0.179 0.000 0.623 342 A CB -0.481 18.554 19.000 0.058 0.000 0.818 342 A HN 0.545 nan 8.150 nan 0.000 0.443 343 R N -0.777 119.751 120.500 0.047 0.000 2.083 343 R HA -0.153 4.187 4.340 0.000 0.000 0.237 343 R C 2.326 178.647 176.300 0.035 0.000 1.137 343 R CA 1.605 57.724 56.100 0.032 0.000 0.951 343 R CB -0.280 30.028 30.300 0.013 0.000 0.851 343 R HN 0.508 nan 8.270 nan 0.000 0.434 344 Q N 0.423 120.241 119.800 0.030 0.000 2.224 344 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 344 Q C 2.032 178.065 176.000 0.055 0.000 0.970 344 Q CA 1.086 56.906 55.803 0.027 0.000 0.865 344 Q CB -0.056 28.685 28.738 0.005 0.000 0.922 344 Q HN 0.571 nan 8.270 nan 0.000 0.445 345 I N -3.432 117.188 120.570 0.083 0.000 3.684 345 I HA 0.342 4.512 4.170 0.000 0.000 0.304 345 I C 0.789 176.963 176.117 0.095 0.000 1.278 345 I CA 0.435 61.811 61.300 0.126 0.000 1.272 345 I CB -0.169 37.931 38.000 0.166 0.000 1.029 345 I HN 0.032 nan 8.210 nan 0.000 0.458 349 E N 1.622 121.853 120.200 0.052 0.000 2.097 349 E HA -0.260 4.090 4.350 0.000 0.000 0.196 349 E C 1.396 178.033 176.600 0.062 0.000 1.000 349 E CA 2.355 58.786 56.400 0.052 0.000 0.804 349 E CB 0.167 29.889 29.700 0.037 0.000 0.740 349 E HN 0.678 nan 8.360 nan 0.000 0.454 350 E N -1.310 118.921 120.200 0.053 0.000 2.204 350 E HA -0.151 4.199 4.350 0.000 0.000 0.194 350 E C 1.723 178.360 176.600 0.062 0.000 0.989 350 E CA 1.577 58.005 56.400 0.048 0.000 0.824 350 E CB -0.333 29.385 29.700 0.031 0.000 0.756 350 E HN 0.134 nan 8.360 nan 0.000 0.477 351 T N 1.387 115.995 114.554 0.091 0.000 2.812 351 T HA -0.082 4.269 4.350 0.000 0.000 0.264 351 T C 1.745 176.606 174.700 0.269 0.000 1.042 351 T CA 1.002 63.186 62.100 0.139 0.000 1.140 351 T CB -0.227 68.743 68.868 0.171 0.000 0.870 351 T HN 0.095 nan 8.240 nan 0.000 0.445 352 L N 1.315 122.688 121.223 0.250 0.000 2.046 352 L HA -0.082 4.259 4.340 0.000 0.000 0.208 352 L C 2.473 179.465 176.870 0.203 0.000 1.077 352 L CA 1.748 56.754 54.840 0.276 0.000 0.747 352 L CB -0.735 41.421 42.059 0.161 0.000 0.896 352 L HN 0.235 nan 8.230 nan 0.000 0.432 353 Q N -0.517 119.360 119.800 0.127 0.000 2.077 353 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 353 Q C 2.261 178.315 176.000 0.089 0.000 0.989 353 Q CA 1.929 57.788 55.803 0.093 0.000 0.853 353 Q CB -0.493 28.281 28.738 0.060 0.000 0.907 353 Q HN 0.710 nan 8.270 nan 0.000 0.418 354 A N 0.254 123.112 122.820 0.063 0.000 1.902 354 A HA -0.158 4.162 4.320 0.000 0.000 0.217 354 A C 1.835 179.414 177.584 -0.008 0.000 1.181 354 A CA 1.085 53.115 52.037 -0.012 0.000 0.623 354 A CB -0.810 18.133 19.000 -0.095 0.000 0.818 354 A HN 0.336 nan 8.150 nan 0.000 0.443 355 F N -0.342 119.653 119.950 0.075 0.000 2.134 355 F HA -0.267 4.260 4.527 0.000 0.000 0.299 355 F C 2.721 178.537 175.800 0.026 0.000 1.097 355 F CA 1.403 59.449 58.000 0.076 0.000 1.264 355 F CB -0.420 38.671 39.000 0.152 0.000 1.001 355 F HN 0.262 nan 8.300 nan 0.000 0.479 356 C N -0.622 118.814 119.300 0.227 0.000 2.425 356 C HA -0.208 4.252 4.460 0.000 0.000 0.277 356 C C 2.776 177.833 174.990 0.113 0.000 1.280 356 C CA 1.082 60.202 59.018 0.170 0.000 1.744 356 C CB -1.109 26.733 27.740 0.169 0.000 1.989 356 C HN 0.504 nan 8.230 nan 0.000 0.491 357 Q N 0.231 120.082 119.800 0.085 0.000 2.119 357 Q HA -0.224 4.117 4.340 0.000 0.000 0.201 357 Q C 2.255 178.281 176.000 0.043 0.000 0.972 357 Q CA 1.516 57.347 55.803 0.048 0.000 0.847 357 Q CB -0.135 28.619 28.738 0.027 0.000 0.903 357 Q HN 0.712 nan 8.270 nan 0.000 0.433 358 Q N -0.117 119.718 119.800 0.058 0.000 2.119 358 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 358 Q C 2.038 178.089 176.000 0.084 0.000 0.972 358 Q CA 0.991 56.831 55.803 0.061 0.000 0.847 358 Q CB 0.064 28.843 28.738 0.069 0.000 0.903 358 Q HN 0.381 nan 8.270 nan 0.000 0.433 359 L N -0.240 121.051 121.223 0.113 0.000 2.395 359 L HA -0.007 4.333 4.340 0.000 0.000 0.218 359 L C 2.198 179.083 176.870 0.024 0.000 1.130 359 L CA 0.308 55.219 54.840 0.118 0.000 0.826 359 L CB -0.215 41.949 42.059 0.176 0.000 0.941 359 L HN 0.170 nan 8.230 nan 0.000 0.451 360 A N -0.679 122.145 122.820 0.006 0.000 2.016 360 A HA -0.006 4.314 4.320 0.000 0.000 0.217 360 A C 1.615 179.173 177.584 -0.043 0.000 1.162 360 A CA 0.464 52.476 52.037 -0.041 0.000 0.662 360 A CB -0.260 18.732 19.000 -0.014 0.000 0.812 360 A HN 0.357 nan 8.150 nan 0.000 0.450 361 S N 0.000 115.690 115.700 -0.017 0.000 2.498 361 S HA 0.000 4.470 4.470 0.000 0.000 0.327 361 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 361 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517