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 2dbv_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.576 177.584 -0.014 0.000 1.274 0 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 0 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 1 V N 4.154 124.056 119.914 -0.020 0.000 2.485 1 V HA 0.311 4.433 4.120 0.002 0.000 0.287 1 V C -0.397 175.680 176.094 -0.028 0.000 1.022 1 V CA -0.265 62.022 62.300 -0.023 0.000 1.067 1 V CB 0.307 32.113 31.823 -0.028 0.000 0.967 1 V HN 0.310 nan 8.190 nan 0.000 0.479 2 K N 6.060 126.447 120.400 -0.022 0.000 2.416 2 K HA 0.298 4.619 4.320 0.002 0.000 0.283 2 K C -0.488 176.075 176.600 -0.061 0.000 1.037 2 K CA 0.059 56.332 56.287 -0.023 0.000 0.995 2 K CB 1.089 33.588 32.500 -0.001 0.000 0.938 2 K HN 0.506 nan 8.250 nan 0.000 0.475 3 V N 1.703 121.578 119.914 -0.066 0.000 2.555 3 V HA 0.549 4.670 4.120 0.002 0.000 0.302 3 V C 0.500 176.503 176.094 -0.152 0.000 1.038 3 V CA -0.890 61.339 62.300 -0.119 0.000 0.887 3 V CB 2.066 33.838 31.823 -0.085 0.000 0.991 3 V HN 0.872 nan 8.190 nan 0.000 0.434 4 G N 4.253 112.843 108.800 -0.351 0.000 2.415 4 G HA2 0.761 4.722 3.960 0.002 0.000 0.327 4 G HA3 0.761 4.722 3.960 0.002 0.000 0.327 4 G C -1.120 173.533 174.900 -0.412 0.000 1.182 4 G CA -0.526 44.251 45.100 -0.537 0.000 0.924 4 G HN 0.592 nan 8.290 nan 0.000 0.470 5 I N 1.442 121.939 120.570 -0.121 0.000 2.406 5 I HA 0.252 4.423 4.170 0.002 0.000 0.290 5 I C -0.646 175.580 176.117 0.182 0.000 0.999 5 I CA -0.860 60.463 61.300 0.039 0.000 1.124 5 I CB 2.300 40.422 38.000 0.204 0.000 1.289 5 I HN 0.333 nan 8.210 nan 0.000 0.441 6 N N 4.384 123.200 118.700 0.194 0.000 2.476 6 N HA 0.620 5.361 4.740 0.002 0.000 0.257 6 N C -0.320 175.369 175.510 0.297 0.000 0.970 6 N CA 0.035 53.290 53.050 0.342 0.000 0.938 6 N CB 1.409 40.169 38.487 0.456 0.000 1.144 6 N HN 0.848 nan 8.380 nan 0.000 0.500 7 G N 2.925 111.902 108.800 0.295 0.000 2.780 7 G HA2 -0.205 3.756 3.960 0.002 0.000 0.364 7 G HA3 -0.205 3.756 3.960 0.002 0.000 0.364 7 G C -0.637 174.443 174.900 0.302 0.000 1.045 7 G CA -0.779 44.475 45.100 0.257 0.000 1.202 7 G HN 0.494 nan 8.290 nan 0.000 0.534 8 F N 3.122 123.130 119.950 0.097 0.000 2.733 8 F HA 0.478 5.006 4.527 0.001 0.000 0.344 8 F C 1.304 177.146 175.800 0.071 0.000 1.179 8 F CA -0.021 58.023 58.000 0.073 0.000 1.316 8 F CB -0.180 38.847 39.000 0.045 0.000 1.577 8 F HN 0.532 nan 8.300 nan 0.000 0.591 9 G N 1.087 109.927 108.800 0.065 0.000 3.137 9 G HA2 0.099 4.060 3.960 0.002 0.000 0.163 9 G HA3 0.099 4.060 3.960 0.002 0.000 0.163 9 G C 1.289 176.164 174.900 -0.042 0.000 1.602 9 G CA -0.247 44.864 45.100 0.019 0.000 1.067 9 G HN 0.116 nan 8.290 nan 0.000 0.568 10 R N -0.556 119.953 120.500 0.014 0.000 2.062 10 R HA 0.056 4.397 4.340 0.002 0.000 0.231 10 R C 2.407 178.726 176.300 0.032 0.000 1.136 10 R CA 0.657 56.775 56.100 0.030 0.000 0.948 10 R CB -0.964 29.379 30.300 0.072 0.000 0.845 10 R HN 0.346 nan 8.270 nan 0.000 0.430 11 I N 0.059 120.665 120.570 0.061 0.000 2.500 11 I HA -0.052 4.119 4.170 0.002 0.000 0.252 11 I C 2.268 178.431 176.117 0.077 0.000 1.142 11 I CA 1.206 62.566 61.300 0.100 0.000 1.451 11 I CB -1.566 36.524 38.000 0.150 0.000 1.093 11 I HN 0.191 nan 8.210 nan 0.000 0.430 12 G N 0.370 109.204 108.800 0.056 0.000 2.402 12 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 12 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 12 G C 1.957 176.827 174.900 -0.051 0.000 1.162 12 G CA 0.379 45.539 45.100 0.100 0.000 0.777 12 G HN 0.225 nan 8.290 nan 0.000 0.539 13 R N 0.260 120.510 120.500 -0.416 0.000 2.066 13 R HA 0.013 4.354 4.340 0.002 0.000 0.232 13 R C 2.539 178.755 176.300 -0.140 0.000 1.131 13 R CA 1.352 57.060 56.100 -0.652 0.000 0.955 13 R CB -0.231 29.694 30.300 -0.625 0.000 0.851 13 R HN 0.246 nan 8.270 nan 0.000 0.432 14 N N -0.137 118.515 118.700 -0.081 0.000 2.120 14 N HA -0.149 4.592 4.740 0.002 0.000 0.188 14 N C 1.738 177.232 175.510 -0.026 0.000 1.024 14 N CA 1.275 54.296 53.050 -0.048 0.000 0.852 14 N CB -0.140 38.322 38.487 -0.041 0.000 1.003 14 N HN 0.043 nan 8.380 nan 0.000 0.424 15 V N 1.199 121.125 119.914 0.019 0.000 2.392 15 V HA -0.226 3.895 4.120 0.002 0.000 0.249 15 V C 2.007 178.118 176.094 0.028 0.000 1.059 15 V CA 1.332 63.636 62.300 0.008 0.000 1.051 15 V CB -0.599 31.259 31.823 0.059 0.000 0.658 15 V HN 0.188 nan 8.190 nan 0.000 0.455 16 F N 1.051 121.006 119.950 0.008 0.000 2.084 16 F HA -0.155 4.372 4.527 0.001 0.000 0.296 16 F C 2.572 178.366 175.800 -0.010 0.000 1.111 16 F CA 1.810 59.850 58.000 0.066 0.000 1.224 16 F CB -0.346 38.792 39.000 0.231 0.000 0.991 16 F HN -0.061 nan 8.300 nan 0.000 0.471 17 R N 0.089 120.618 120.500 0.048 0.000 2.103 17 R HA -0.210 4.131 4.340 0.002 0.000 0.242 17 R C 2.399 178.579 176.300 -0.199 0.000 1.142 17 R CA 1.492 57.552 56.100 -0.066 0.000 0.960 17 R CB -0.880 29.409 30.300 -0.018 0.000 0.858 17 R HN 0.435 nan 8.270 nan 0.000 0.439 18 A N 0.712 123.381 122.820 -0.251 0.000 1.930 18 A HA -0.042 4.279 4.320 0.002 0.000 0.217 18 A C 2.308 179.680 177.584 -0.354 0.000 1.175 18 A CA 1.421 53.196 52.037 -0.436 0.000 0.627 18 A CB -0.498 18.072 19.000 -0.717 0.000 0.815 18 A HN 0.412 nan 8.150 nan 0.000 0.443 19 A N -0.044 122.585 122.820 -0.318 0.000 1.978 19 A HA -0.076 4.245 4.320 0.002 0.000 0.220 19 A C 2.071 179.474 177.584 -0.302 0.000 1.170 19 A CA 1.448 53.310 52.037 -0.291 0.000 0.636 19 A CB -0.606 18.222 19.000 -0.287 0.000 0.810 19 A HN 0.486 nan 8.150 nan 0.000 0.448 20 L N -0.505 120.487 121.223 -0.384 0.000 2.191 20 L HA -0.172 4.169 4.340 0.002 0.000 0.212 20 L C 2.604 179.377 176.870 -0.163 0.000 1.103 20 L CA 1.669 56.331 54.840 -0.296 0.000 0.769 20 L CB -0.373 41.504 42.059 -0.303 0.000 0.908 20 L HN 0.493 nan 8.230 nan 0.000 0.438 21 K N 0.268 120.584 120.400 -0.139 0.000 2.296 21 K HA -0.092 4.229 4.320 0.002 0.000 0.200 21 K C 0.573 177.137 176.600 -0.060 0.000 1.048 21 K CA 0.466 56.711 56.287 -0.071 0.000 0.966 21 K CB 0.165 32.651 32.500 -0.024 0.000 0.754 21 K HN 0.155 nan 8.250 nan 0.000 0.466 22 N N 1.540 120.187 118.700 -0.087 0.000 2.444 22 N HA 0.144 4.885 4.740 0.002 0.000 0.262 22 N C -1.986 173.483 175.510 -0.068 0.000 0.974 22 N CA -2.025 50.985 53.050 -0.066 0.000 0.933 22 N CB 1.893 40.338 38.487 -0.070 0.000 1.137 22 N HN -0.040 nan 8.380 nan 0.000 0.498 23 P HA 0.054 nan 4.420 nan 0.000 0.227 23 P C 0.116 177.394 177.300 -0.036 0.000 1.161 23 P CA 0.589 63.664 63.100 -0.041 0.000 0.788 23 P CB 0.697 32.380 31.700 -0.028 0.000 0.822 24 D N 1.048 121.428 120.400 -0.033 0.000 2.182 24 D HA -0.074 4.567 4.640 0.002 0.000 0.201 24 D C 1.365 177.645 176.300 -0.034 0.000 0.986 24 D CA 1.003 54.986 54.000 -0.029 0.000 0.847 24 D CB -0.324 40.462 40.800 -0.024 0.000 0.942 24 D HN 0.404 nan 8.370 nan 0.000 0.467 25 I N -2.629 117.914 120.570 -0.046 0.000 2.846 25 I HA 0.527 4.698 4.170 0.002 0.000 0.307 25 I C -0.882 175.204 176.117 -0.052 0.000 1.053 25 I CA -1.021 60.249 61.300 -0.049 0.000 1.050 25 I CB 2.716 40.679 38.000 -0.061 0.000 1.239 25 I HN -0.311 nan 8.210 nan 0.000 0.439 26 E N 4.079 124.255 120.200 -0.040 0.000 2.265 26 E HA 0.375 4.726 4.350 0.002 0.000 0.262 26 E C -1.814 174.782 176.600 -0.006 0.000 0.889 26 E CA -0.714 55.669 56.400 -0.028 0.000 0.789 26 E CB 2.366 32.059 29.700 -0.011 0.000 1.221 26 E HN 0.630 nan 8.360 nan 0.000 0.414 27 V N 5.610 125.531 119.914 0.012 0.000 2.439 27 V HA 0.028 4.149 4.120 0.002 0.000 0.271 27 V C 1.177 177.346 176.094 0.124 0.000 1.040 27 V CA 0.272 62.624 62.300 0.086 0.000 1.002 27 V CB 0.883 32.829 31.823 0.206 0.000 1.000 27 V HN 0.686 nan 8.190 nan 0.000 0.477 28 V N 2.452 122.417 119.914 0.086 0.000 3.635 28 V HA 0.723 4.844 4.120 0.002 0.000 0.266 28 V C 0.607 176.761 176.094 0.099 0.000 1.316 28 V CA 0.699 63.052 62.300 0.088 0.000 1.060 28 V CB 0.335 32.200 31.823 0.071 0.000 0.820 28 V HN 0.799 nan 8.190 nan 0.000 0.447 29 A N 0.639 123.530 122.820 0.120 0.000 2.515 29 A HA 0.885 5.206 4.320 0.002 0.000 0.298 29 A C -0.862 176.805 177.584 0.137 0.000 1.059 29 A CA -0.023 52.120 52.037 0.177 0.000 0.698 29 A CB 2.248 21.509 19.000 0.436 0.000 1.289 29 A HN 1.408 nan 8.150 nan 0.000 0.404 30 V N -0.445 119.499 119.914 0.051 0.000 2.808 30 V HA 0.794 4.915 4.120 0.002 0.000 0.308 30 V C -1.004 175.090 176.094 0.000 0.000 1.099 30 V CA -0.846 61.408 62.300 -0.076 0.000 0.920 30 V CB 1.637 33.073 31.823 -0.645 0.000 1.014 30 V HN 0.947 nan 8.190 nan 0.000 0.425 31 N N 2.309 121.089 118.700 0.134 0.000 2.342 31 N HA 0.888 5.629 4.740 0.002 0.000 0.293 31 N C -0.070 175.515 175.510 0.126 0.000 1.026 31 N CA 0.498 53.617 53.050 0.115 0.000 0.857 31 N CB 2.285 40.880 38.487 0.180 0.000 1.256 31 N HN 1.284 nan 8.380 nan 0.000 0.484 32 G N 1.036 109.887 108.800 0.085 0.000 2.911 32 G HA2 0.474 4.435 3.960 0.002 0.000 0.299 32 G HA3 0.474 4.435 3.960 0.002 0.000 0.299 32 G C -0.926 174.028 174.900 0.089 0.000 1.283 32 G CA -0.601 44.571 45.100 0.121 0.000 0.805 32 G HN 0.459 nan 8.290 nan 0.000 0.548 33 L N 0.688 121.963 121.223 0.087 0.000 3.255 33 L HA 0.417 4.759 4.340 0.002 0.000 0.293 33 L C 0.361 177.262 176.870 0.052 0.000 1.302 33 L CA 0.041 54.919 54.840 0.064 0.000 0.977 33 L CB 1.057 43.155 42.059 0.066 0.000 1.390 33 L HN 0.553 nan 8.230 nan 0.000 0.588 37 A N 1.304 124.129 122.820 0.009 0.000 1.917 37 A HA -0.254 4.067 4.320 0.002 0.000 0.219 37 A C 1.736 179.339 177.584 0.032 0.000 1.182 37 A CA 2.337 54.376 52.037 0.003 0.000 0.633 37 A CB -1.211 17.783 19.000 -0.009 0.000 0.819 37 A HN 0.669 nan 8.150 nan 0.000 0.448 38 N N -0.894 117.830 118.700 0.039 0.000 2.149 38 N HA -0.103 4.638 4.740 0.002 0.000 0.188 38 N C 1.560 177.125 175.510 0.092 0.000 1.019 38 N CA 1.839 54.926 53.050 0.061 0.000 0.857 38 N CB -0.268 38.247 38.487 0.047 0.000 0.997 38 N HN 0.472 nan 8.380 nan 0.000 0.426 39 T N 0.508 115.110 114.554 0.079 0.000 2.904 39 T HA 0.059 4.411 4.350 0.002 0.000 0.267 39 T C 1.810 176.602 174.700 0.153 0.000 1.059 39 T CA 0.579 62.739 62.100 0.099 0.000 1.137 39 T CB -0.067 68.843 68.868 0.069 0.000 0.879 39 T HN 0.138 nan 8.240 nan 0.000 0.467 40 L N 0.668 121.974 121.223 0.138 0.000 2.109 40 L HA 0.038 4.379 4.340 0.002 0.000 0.207 40 L C 3.013 179.992 176.870 0.182 0.000 1.086 40 L CA 1.000 55.955 54.840 0.191 0.000 0.760 40 L CB -0.609 41.528 42.059 0.130 0.000 0.910 40 L HN 0.208 nan 8.230 nan 0.000 0.437 41 A N -0.422 122.472 122.820 0.124 0.000 1.873 41 A HA -0.287 4.034 4.320 0.002 0.000 0.215 41 A C 2.117 179.765 177.584 0.107 0.000 1.186 41 A CA 1.913 54.003 52.037 0.088 0.000 0.616 41 A CB -0.845 18.196 19.000 0.068 0.000 0.823 41 A HN 0.503 nan 8.150 nan 0.000 0.442 42 H N -0.006 119.122 119.070 0.098 0.000 2.267 42 H HA -0.042 4.515 4.556 0.002 0.000 0.297 42 H C 1.763 177.188 175.328 0.162 0.000 1.080 42 H CA 2.096 58.244 56.048 0.167 0.000 1.278 42 H CB -0.265 29.598 29.762 0.169 0.000 1.365 42 H HN 0.332 nan 8.280 nan 0.000 0.489 43 L N -0.193 121.192 121.223 0.269 0.000 2.187 43 L HA -0.142 4.199 4.340 0.002 0.000 0.213 43 L C 2.312 179.205 176.870 0.039 0.000 1.100 43 L CA 0.615 55.558 54.840 0.171 0.000 0.765 43 L CB -0.316 41.837 42.059 0.158 0.000 0.904 43 L HN 0.350 nan 8.230 nan 0.000 0.437 44 L N -0.029 121.209 121.223 0.025 0.000 2.131 44 L HA -0.120 4.221 4.340 0.002 0.000 0.206 44 L C 2.440 179.267 176.870 -0.072 0.000 1.087 44 L CA 1.664 56.488 54.840 -0.027 0.000 0.767 44 L CB -0.422 41.660 42.059 0.038 0.000 0.917 44 L HN 0.053 nan 8.230 nan 0.000 0.441 45 K N -1.539 118.762 120.400 -0.165 0.000 2.062 45 K HA -0.091 4.230 4.320 0.002 0.000 0.205 45 K C -0.435 175.825 176.600 -0.567 0.000 1.051 45 K CA 0.926 56.967 56.287 -0.410 0.000 0.941 45 K CB -0.009 32.139 32.500 -0.587 0.000 0.719 45 K HN 0.233 nan 8.250 nan 0.000 0.440 46 Y N 0.644 120.839 120.300 -0.174 0.000 2.328 46 Y HA 0.301 4.852 4.550 0.001 0.000 0.336 46 Y C -0.789 175.077 175.900 -0.056 0.000 0.960 46 Y CA -1.435 56.582 58.100 -0.139 0.000 1.134 46 Y CB 1.558 39.862 38.460 -0.260 0.000 1.166 46 Y HN -0.067 nan 8.280 nan 0.000 0.464 47 D N 1.207 121.683 120.400 0.127 0.000 2.502 47 D HA 0.232 4.874 4.640 0.002 0.000 0.249 47 D C 0.167 176.521 176.300 0.091 0.000 1.092 47 D CA -0.107 53.958 54.000 0.108 0.000 0.839 47 D CB 2.082 42.958 40.800 0.127 0.000 1.264 47 D HN 0.552 nan 8.370 nan 0.000 0.511 48 S N 1.703 117.446 115.700 0.072 0.000 2.402 48 S HA -0.078 4.393 4.470 0.002 0.000 0.229 48 S C 1.895 176.486 174.600 -0.015 0.000 1.021 48 S CA 0.526 58.750 58.200 0.040 0.000 0.974 48 S CB 0.328 63.557 63.200 0.048 0.000 0.800 48 S HN 0.459 nan 8.310 nan 0.000 0.484 49 V N 0.305 120.184 119.914 -0.059 0.000 2.725 49 V HA 0.026 4.148 4.120 0.002 0.000 0.247 49 V C 1.330 177.182 176.094 -0.404 0.000 1.058 49 V CA 1.348 63.504 62.300 -0.240 0.000 1.080 49 V CB -0.375 31.254 31.823 -0.323 0.000 0.713 49 V HN 0.499 nan 8.190 nan 0.000 0.465 50 H N -0.928 118.154 119.070 0.021 0.000 2.986 50 H HA 0.514 5.071 4.556 0.001 0.000 0.267 50 H C 1.048 176.387 175.328 0.019 0.000 1.072 50 H CA 0.540 56.598 56.048 0.017 0.000 1.202 50 H CB 0.961 30.736 29.762 0.023 0.000 1.535 50 H HN 0.491 nan 8.280 nan 0.000 0.522 51 G N 1.113 109.975 108.800 0.103 0.000 2.757 51 G HA2 -0.252 3.709 3.960 0.002 0.000 0.638 51 G HA3 -0.252 3.709 3.960 0.002 0.000 0.638 51 G C -0.882 174.065 174.900 0.077 0.000 1.344 51 G CA -0.993 44.158 45.100 0.085 0.000 0.855 51 G HN 0.266 nan 8.290 nan 0.000 0.537 52 R N -0.888 119.651 120.500 0.064 0.000 2.585 52 R HA 0.346 4.687 4.340 0.002 0.000 0.275 52 R C 0.905 177.183 176.300 -0.038 0.000 1.018 52 R CA -0.185 55.904 56.100 -0.019 0.000 1.072 52 R CB 0.224 30.521 30.300 -0.005 0.000 0.953 52 R HN 0.820 nan 8.270 nan 0.000 0.419 53 L N 2.153 123.321 121.223 -0.092 0.000 2.410 53 L HA 0.067 4.408 4.340 0.002 0.000 0.273 53 L C -0.213 176.634 176.870 -0.037 0.000 1.152 53 L CA 0.401 55.216 54.840 -0.041 0.000 0.855 53 L CB 0.585 42.624 42.059 -0.034 0.000 1.129 53 L HN 0.477 nan 8.230 nan 0.000 0.463 54 D N 5.093 125.487 120.400 -0.009 0.000 2.483 54 D HA 0.605 5.246 4.640 0.002 0.000 0.220 54 D C -0.717 175.583 176.300 0.000 0.000 1.173 54 D CA 0.712 54.708 54.000 -0.006 0.000 0.964 54 D CB 0.146 40.946 40.800 0.000 0.000 1.046 54 D HN 0.851 nan 8.370 nan 0.000 0.517 55 A N 3.040 125.860 122.820 -0.001 0.000 2.549 55 A HA 0.230 4.551 4.320 0.002 0.000 0.297 55 A C -0.927 176.663 177.584 0.009 0.000 0.983 55 A CA -0.845 51.201 52.037 0.014 0.000 0.654 55 A CB 0.686 19.710 19.000 0.041 0.000 1.319 55 A HN 0.223 nan 8.150 nan 0.000 0.428 56 E N 0.700 120.911 120.200 0.019 0.000 2.223 56 E HA 0.431 4.783 4.350 0.002 0.000 0.282 56 E C -0.766 175.850 176.600 0.025 0.000 1.046 56 E CA -0.114 56.295 56.400 0.015 0.000 0.857 56 E CB 1.546 31.258 29.700 0.020 0.000 1.055 56 E HN 0.421 nan 8.360 nan 0.000 0.409 57 V N 2.747 122.666 119.914 0.007 0.000 2.540 57 V HA 0.405 4.526 4.120 0.002 0.000 0.302 57 V C 0.019 176.120 176.094 0.013 0.000 1.035 57 V CA -0.485 61.822 62.300 0.012 0.000 0.873 57 V CB 1.733 33.545 31.823 -0.017 0.000 0.992 57 V HN 0.817 nan 8.190 nan 0.000 0.428 58 S N 3.156 118.867 115.700 0.019 0.000 2.671 58 S HA 0.823 5.294 4.470 0.002 0.000 0.277 58 S C -1.260 173.351 174.600 0.019 0.000 1.165 58 S CA -0.861 57.353 58.200 0.023 0.000 0.822 58 S CB 2.062 65.276 63.200 0.024 0.000 1.150 58 S HN 0.393 nan 8.310 nan 0.000 0.479 59 V N 2.408 122.335 119.914 0.022 0.000 2.407 59 V HA 0.549 4.670 4.120 0.002 0.000 0.291 59 V C -0.576 175.526 176.094 0.013 0.000 1.018 59 V CA -0.619 61.690 62.300 0.016 0.000 0.842 59 V CB 1.218 33.055 31.823 0.023 0.000 0.996 59 V HN 0.935 nan 8.190 nan 0.000 0.426 60 N N 4.088 122.793 118.700 0.007 0.000 2.518 60 N HA 0.488 5.229 4.740 0.002 0.000 0.254 60 N C 0.559 176.071 175.510 0.003 0.000 0.979 60 N CA 0.843 53.897 53.050 0.007 0.000 0.930 60 N CB 1.968 40.460 38.487 0.008 0.000 1.152 60 N HN 0.906 nan 8.380 nan 0.000 0.505 61 G N 4.066 112.868 108.800 0.004 0.000 2.543 61 G HA2 -0.317 3.644 3.960 0.002 0.000 0.286 61 G HA3 -0.317 3.644 3.960 0.002 0.000 0.286 61 G C 0.032 174.930 174.900 -0.002 0.000 1.153 61 G CA -0.034 45.066 45.100 0.000 0.000 0.968 61 G HN 0.642 nan 8.290 nan 0.000 0.544 62 N N 2.140 120.835 118.700 -0.008 0.000 2.553 62 N HA 0.205 4.947 4.740 0.002 0.000 0.298 62 N C -0.480 175.017 175.510 -0.022 0.000 1.596 62 N CA 0.026 53.069 53.050 -0.012 0.000 0.910 62 N CB -0.235 38.245 38.487 -0.012 0.000 1.336 62 N HN 0.589 nan 8.380 nan 0.000 0.497 63 N N -0.075 118.613 118.700 -0.020 0.000 2.328 63 N HA 0.467 5.208 4.740 0.002 0.000 0.299 63 N C -0.804 174.688 175.510 -0.031 0.000 1.179 63 N CA -0.620 52.412 53.050 -0.030 0.000 0.793 63 N CB 2.279 40.756 38.487 -0.017 0.000 1.366 63 N HN -0.045 nan 8.380 nan 0.000 0.493 64 L N 1.377 122.569 121.223 -0.052 0.000 2.357 64 L HA 0.569 4.910 4.340 0.002 0.000 0.273 64 L C -0.603 176.258 176.870 -0.015 0.000 1.080 64 L CA -0.880 53.931 54.840 -0.048 0.000 0.803 64 L CB 1.410 43.402 42.059 -0.112 0.000 1.174 64 L HN 0.193 nan 8.230 nan 0.000 0.443 65 V N 3.151 123.068 119.914 0.006 0.000 2.443 65 V HA 0.399 4.520 4.120 0.002 0.000 0.293 65 V C -0.308 175.814 176.094 0.046 0.000 1.021 65 V CA -0.577 61.740 62.300 0.028 0.000 0.848 65 V CB 2.024 33.861 31.823 0.024 0.000 0.998 65 V HN 0.422 nan 8.190 nan 0.000 0.424 66 V N 4.904 124.868 119.914 0.084 0.000 2.409 66 V HA 0.501 4.622 4.120 0.002 0.000 0.290 66 V C 0.102 176.258 176.094 0.102 0.000 1.017 66 V CA -0.708 61.666 62.300 0.123 0.000 0.841 66 V CB 1.509 33.493 31.823 0.268 0.000 1.003 66 V HN 0.987 nan 8.190 nan 0.000 0.426 67 N N 4.371 123.111 118.700 0.067 0.000 2.727 67 N HA -0.206 4.535 4.740 0.002 0.000 0.251 67 N C 1.247 176.781 175.510 0.040 0.000 1.040 67 N CA 1.541 54.618 53.050 0.045 0.000 0.712 67 N CB -1.100 37.411 38.487 0.040 0.000 0.912 67 N HN 1.461 nan 8.380 nan 0.000 0.545 68 G N -1.219 107.604 108.800 0.037 0.000 2.412 68 G HA2 -0.402 3.559 3.960 0.002 0.000 0.252 68 G HA3 -0.402 3.559 3.960 0.002 0.000 0.252 68 G C 0.125 175.046 174.900 0.035 0.000 1.038 68 G CA 1.026 46.145 45.100 0.031 0.000 0.628 68 G HN 0.437 nan 8.290 nan 0.000 0.531 69 K N 1.663 122.090 120.400 0.045 0.000 2.339 69 K HA 0.334 4.656 4.320 0.002 0.000 0.286 69 K C 0.161 176.794 176.600 0.055 0.000 1.050 69 K CA -0.260 56.057 56.287 0.049 0.000 0.956 69 K CB 1.545 34.081 32.500 0.060 0.000 0.990 69 K HN 0.592 nan 8.250 nan 0.000 0.475 70 E N 2.958 123.183 120.200 0.041 0.000 2.200 70 E HA 0.207 4.558 4.350 0.002 0.000 0.283 70 E C -0.875 175.745 176.600 0.035 0.000 1.015 70 E CA -0.622 55.797 56.400 0.031 0.000 0.819 70 E CB 0.639 30.351 29.700 0.020 0.000 1.081 70 E HN 0.298 nan 8.360 nan 0.000 0.397 71 I N 5.205 125.787 120.570 0.020 0.000 2.404 71 I HA 0.198 4.369 4.170 0.002 0.000 0.293 71 I C -0.285 175.820 176.117 -0.020 0.000 0.992 71 I CA -0.619 60.688 61.300 0.012 0.000 1.149 71 I CB 1.334 39.325 38.000 -0.015 0.000 1.315 71 I HN 0.495 nan 8.210 nan 0.000 0.446 72 I N 6.644 127.215 120.570 0.001 0.000 2.496 72 I HA 0.160 4.331 4.170 0.002 0.000 0.285 72 I C 0.121 176.215 176.117 -0.039 0.000 1.080 72 I CA -0.212 61.084 61.300 -0.007 0.000 1.404 72 I CB 0.663 38.675 38.000 0.021 0.000 1.403 72 I HN 0.129 nan 8.210 nan 0.000 0.539 73 V N 7.826 127.705 119.914 -0.058 0.000 2.435 73 V HA 0.370 4.491 4.120 0.002 0.000 0.290 73 V C 0.330 176.386 176.094 -0.064 0.000 1.030 73 V CA -0.724 61.525 62.300 -0.084 0.000 0.881 73 V CB 1.839 33.609 31.823 -0.087 0.000 0.983 73 V HN 0.691 nan 8.190 nan 0.000 0.445 74 K N 2.718 123.079 120.400 -0.065 0.000 2.281 74 K HA 0.833 5.154 4.320 0.002 0.000 0.242 74 K C -0.203 176.370 176.600 -0.045 0.000 0.971 74 K CA -0.642 55.599 56.287 -0.076 0.000 0.834 74 K CB 2.292 34.709 32.500 -0.140 0.000 1.181 74 K HN 0.642 nan 8.250 nan 0.000 0.435 75 A N 1.750 124.543 122.820 -0.044 0.000 2.674 75 A HA 0.146 4.468 4.320 0.002 0.000 0.286 75 A C -0.729 176.846 177.584 -0.015 0.000 0.980 75 A CA -0.356 51.672 52.037 -0.014 0.000 1.028 75 A CB 0.283 19.277 19.000 -0.009 0.000 1.199 75 A HN 0.474 nan 8.150 nan 0.000 0.499 76 E N 0.858 121.036 120.200 -0.037 0.000 2.070 76 E HA 0.128 4.479 4.350 0.002 0.000 0.282 76 E C 1.020 177.627 176.600 0.011 0.000 1.104 76 E CA -0.177 56.197 56.400 -0.045 0.000 0.876 76 E CB 0.813 30.441 29.700 -0.119 0.000 1.055 76 E HN 0.565 nan 8.360 nan 0.000 0.401 77 R N 2.219 122.735 120.500 0.028 0.000 2.073 77 R HA -0.132 4.209 4.340 0.002 0.000 0.234 77 R C 0.327 176.679 176.300 0.087 0.000 1.134 77 R CA 1.070 57.218 56.100 0.081 0.000 0.952 77 R CB 0.223 30.560 30.300 0.061 0.000 0.850 77 R HN 0.290 nan 8.270 nan 0.000 0.433 78 D N -0.163 120.239 120.400 0.003 0.000 2.325 78 D HA 0.082 4.723 4.640 0.002 0.000 0.251 78 D C -1.871 174.331 176.300 -0.163 0.000 1.196 78 D CA -2.309 51.650 54.000 -0.069 0.000 0.866 78 D CB 1.683 42.445 40.800 -0.063 0.000 1.101 78 D HN -0.026 nan 8.370 nan 0.000 0.476 79 P HA -0.164 nan 4.420 nan 0.000 0.216 79 P C 1.035 178.131 177.300 -0.340 0.000 1.150 79 P CA 0.892 63.744 63.100 -0.413 0.000 0.843 79 P CB 0.172 31.388 31.700 -0.807 0.000 0.787 80 E N 0.171 120.204 120.200 -0.279 0.000 2.267 80 E HA -0.195 4.156 4.350 0.002 0.000 0.197 80 E C 0.217 176.719 176.600 -0.164 0.000 0.998 80 E CA 1.061 57.346 56.400 -0.193 0.000 0.830 80 E CB -0.533 29.078 29.700 -0.148 0.000 0.751 80 E HN 0.434 nan 8.360 nan 0.000 0.491 81 N N -0.142 118.452 118.700 -0.176 0.000 2.321 81 N HA 0.158 4.899 4.740 0.002 0.000 0.242 81 N C 0.891 176.262 175.510 -0.231 0.000 1.141 81 N CA -0.247 52.705 53.050 -0.163 0.000 0.864 81 N CB 0.575 38.989 38.487 -0.121 0.000 1.100 81 N HN 0.085 nan 8.380 nan 0.000 0.510 82 L N 0.494 121.515 121.223 -0.338 0.000 2.270 82 L HA 0.206 4.547 4.340 0.002 0.000 0.210 82 L C 0.984 177.503 176.870 -0.585 0.000 1.104 82 L CA 0.041 54.526 54.840 -0.592 0.000 0.804 82 L CB -0.169 41.309 42.059 -0.969 0.000 0.937 82 L HN 0.260 nan 8.230 nan 0.000 0.450 83 A N -0.653 121.956 122.820 -0.352 0.000 2.610 83 A HA -0.240 4.082 4.320 0.002 0.000 0.299 83 A C 0.749 178.275 177.584 -0.098 0.000 1.487 83 A CA 0.792 52.724 52.037 -0.175 0.000 0.743 83 A CB -2.395 16.526 19.000 -0.131 0.000 1.070 83 A HN 0.646 nan 8.150 nan 0.000 0.439 84 W N -0.762 120.556 121.300 0.030 0.000 2.387 84 W HA 0.015 4.675 4.660 0.000 0.000 0.272 84 W C 2.160 178.692 176.519 0.021 0.000 1.224 84 W CA 0.925 58.291 57.345 0.035 0.000 1.210 84 W CB -0.144 29.351 29.460 0.058 0.000 1.125 84 W HN 0.735 nan 8.180 nan 0.000 0.572 85 G N 0.209 109.137 108.800 0.213 0.000 2.414 85 G HA2 -0.309 3.652 3.960 0.002 0.000 0.215 85 G HA3 -0.309 3.652 3.960 0.002 0.000 0.215 85 G C 1.213 176.167 174.900 0.089 0.000 1.188 85 G CA 1.115 46.292 45.100 0.128 0.000 0.783 85 G HN 0.348 nan 8.290 nan 0.000 0.537 86 E N 0.410 120.645 120.200 0.059 0.000 2.208 86 E HA -0.192 4.159 4.350 0.002 0.000 0.202 86 E C 2.086 178.715 176.600 0.048 0.000 1.014 86 E CA 1.398 57.818 56.400 0.034 0.000 0.819 86 E CB -0.216 29.485 29.700 0.003 0.000 0.735 86 E HN 0.710 nan 8.360 nan 0.000 0.469 87 I N -4.879 115.741 120.570 0.083 0.000 4.025 87 I HA 0.458 4.629 4.170 0.002 0.000 0.336 87 I C 1.174 177.354 176.117 0.105 0.000 1.390 87 I CA 0.171 61.527 61.300 0.093 0.000 1.099 87 I CB 0.812 38.881 38.000 0.115 0.000 1.049 87 I HN 0.106 nan 8.210 nan 0.000 0.394 88 G N 1.788 110.650 108.800 0.103 0.000 2.155 88 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 88 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 88 G C 0.259 175.205 174.900 0.077 0.000 0.983 88 G CA 0.206 45.354 45.100 0.081 0.000 0.676 88 G HN 0.294 nan 8.290 nan 0.000 0.528 89 V N 1.259 121.245 119.914 0.120 0.000 2.540 89 V HA 0.129 4.250 4.120 0.002 0.000 0.297 89 V C 1.311 177.395 176.094 -0.017 0.000 1.024 89 V CA 0.905 63.223 62.300 0.030 0.000 1.105 89 V CB 1.138 32.958 31.823 -0.004 0.000 0.938 89 V HN 0.379 nan 8.190 nan 0.000 0.482 90 D N 3.887 124.255 120.400 -0.054 0.000 2.269 90 D HA 0.201 4.842 4.640 0.002 0.000 0.220 90 D C 0.489 176.739 176.300 -0.085 0.000 0.962 90 D CA 1.002 54.976 54.000 -0.043 0.000 0.884 90 D CB 0.696 41.482 40.800 -0.024 0.000 1.023 90 D HN 0.401 nan 8.370 nan 0.000 0.484 91 I N 1.341 121.830 120.570 -0.135 0.000 2.530 91 I HA 0.274 4.445 4.170 0.002 0.000 0.297 91 I C -0.530 175.408 176.117 -0.298 0.000 1.011 91 I CA -0.814 60.390 61.300 -0.160 0.000 1.107 91 I CB 2.854 40.787 38.000 -0.112 0.000 1.285 91 I HN -0.345 nan 8.210 nan 0.000 0.436 92 V N 5.914 125.620 119.914 -0.347 0.000 2.604 92 V HA 0.388 4.509 4.120 0.002 0.000 0.305 92 V C -0.240 175.653 176.094 -0.335 0.000 1.043 92 V CA -0.736 61.239 62.300 -0.541 0.000 0.888 92 V CB 2.475 33.786 31.823 -0.853 0.000 0.995 92 V HN 0.385 nan 8.190 nan 0.000 0.429 93 V N 3.227 122.982 119.914 -0.265 0.000 2.350 93 V HA 0.378 4.499 4.120 0.002 0.000 0.276 93 V C 0.008 176.058 176.094 -0.073 0.000 1.028 93 V CA -0.532 61.700 62.300 -0.112 0.000 0.860 93 V CB 1.571 33.372 31.823 -0.035 0.000 0.990 93 V HN 0.895 nan 8.190 nan 0.000 0.453 94 E N 3.984 124.175 120.200 -0.016 0.000 1.936 94 E HA 0.236 4.587 4.350 0.002 0.000 0.267 94 E C 0.456 177.145 176.600 0.149 0.000 1.076 94 E CA -0.185 56.274 56.400 0.098 0.000 0.870 94 E CB 0.515 30.314 29.700 0.165 0.000 1.093 94 E HN 0.676 nan 8.360 nan 0.000 0.411 95 S N 1.430 117.226 115.700 0.161 0.000 2.592 95 S HA 0.074 4.545 4.470 0.002 0.000 0.243 95 S C 0.927 175.608 174.600 0.136 0.000 1.160 95 S CA 0.001 58.288 58.200 0.146 0.000 1.145 95 S CB -0.053 63.236 63.200 0.148 0.000 0.909 95 S HN 0.380 nan 8.310 nan 0.000 0.487 96 T N -2.760 111.873 114.554 0.133 0.000 3.044 96 T HA 0.433 4.784 4.350 0.002 0.000 0.255 96 T C 1.788 176.469 174.700 -0.031 0.000 1.073 96 T CA 0.848 62.986 62.100 0.063 0.000 1.125 96 T CB -0.512 68.367 68.868 0.019 0.000 0.908 96 T HN 1.369 nan 8.240 nan 0.000 0.480 97 G N 1.683 110.459 108.800 -0.038 0.000 2.176 97 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 97 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 97 G C 1.093 175.897 174.900 -0.160 0.000 0.979 97 G CA 0.241 45.303 45.100 -0.064 0.000 0.641 97 G HN 0.485 nan 8.290 nan 0.000 0.530 98 R N -0.677 119.607 120.500 -0.361 0.000 2.250 98 R HA 0.334 4.676 4.340 0.002 0.000 0.194 98 R C 0.559 176.478 176.300 -0.635 0.000 0.927 98 R CA 0.232 55.960 56.100 -0.620 0.000 1.052 98 R CB -0.240 29.435 30.300 -1.042 0.000 1.055 98 R HN 0.429 nan 8.270 nan 0.000 0.537 99 F N 1.562 121.563 119.950 0.085 0.000 2.701 99 F HA 0.268 4.796 4.527 0.001 0.000 0.315 99 F C 0.936 176.790 175.800 0.090 0.000 1.277 99 F CA -0.718 57.336 58.000 0.090 0.000 1.180 99 F CB 0.302 39.376 39.000 0.123 0.000 1.273 99 F HN -0.149 nan 8.300 nan 0.000 0.532 100 T N -3.164 111.482 114.554 0.153 0.000 3.129 100 T HA 0.170 4.521 4.350 0.002 0.000 0.251 100 T C 0.595 175.361 174.700 0.110 0.000 1.117 100 T CA -0.022 62.147 62.100 0.116 0.000 1.034 100 T CB -0.137 68.767 68.868 0.061 0.000 0.968 100 T HN 0.156 nan 8.240 nan 0.000 0.526 101 K N 0.957 121.436 120.400 0.131 0.000 2.164 101 K HA 0.450 4.771 4.320 0.002 0.000 0.258 101 K C 1.051 177.720 176.600 0.116 0.000 0.951 101 K CA -0.957 55.393 56.287 0.104 0.000 0.844 101 K CB 1.699 34.255 32.500 0.094 0.000 1.099 101 K HN -0.134 nan 8.250 nan 0.000 0.435 102 R N 1.667 122.222 120.500 0.092 0.000 2.140 102 R HA -0.274 4.067 4.340 0.002 0.000 0.250 102 R C 0.893 177.243 176.300 0.083 0.000 1.150 102 R CA 2.079 58.234 56.100 0.091 0.000 0.966 102 R CB 0.081 30.426 30.300 0.075 0.000 0.869 102 R HN 0.613 nan 8.270 nan 0.000 0.445 103 E N 0.216 120.458 120.200 0.071 0.000 2.097 103 E HA -0.202 4.149 4.350 0.002 0.000 0.196 103 E C 1.537 178.161 176.600 0.040 0.000 1.000 103 E CA 2.125 58.557 56.400 0.052 0.000 0.804 103 E CB -0.184 29.547 29.700 0.052 0.000 0.740 103 E HN 0.516 nan 8.360 nan 0.000 0.454 104 D N -0.683 119.763 120.400 0.076 0.000 2.197 104 D HA 0.093 4.734 4.640 0.002 0.000 0.212 104 D C 1.809 178.107 176.300 -0.004 0.000 0.963 104 D CA 1.148 55.170 54.000 0.036 0.000 0.864 104 D CB -0.131 40.811 40.800 0.238 0.000 1.009 104 D HN 0.196 nan 8.370 nan 0.000 0.479 105 A N 0.998 123.902 122.820 0.140 0.000 1.978 105 A HA -0.081 4.240 4.320 0.002 0.000 0.220 105 A C 2.221 179.909 177.584 0.172 0.000 1.170 105 A CA 1.866 54.034 52.037 0.217 0.000 0.636 105 A CB -0.873 18.262 19.000 0.226 0.000 0.810 105 A HN 0.242 nan 8.150 nan 0.000 0.448 106 A N -0.108 122.772 122.820 0.099 0.000 2.019 106 A HA -0.160 4.161 4.320 0.002 0.000 0.219 106 A C 1.989 179.595 177.584 0.036 0.000 1.164 106 A CA 1.719 53.806 52.037 0.084 0.000 0.644 106 A CB -0.444 18.594 19.000 0.064 0.000 0.805 106 A HN 0.573 nan 8.150 nan 0.000 0.449 107 K N -0.822 119.542 120.400 -0.059 0.000 2.218 107 K HA -0.205 4.116 4.320 0.002 0.000 0.205 107 K C 1.757 178.291 176.600 -0.111 0.000 1.046 107 K CA 1.497 57.699 56.287 -0.142 0.000 0.933 107 K CB -0.338 31.985 32.500 -0.294 0.000 0.728 107 K HN 0.638 nan 8.250 nan 0.000 0.454 108 H N 0.431 119.552 119.070 0.086 0.000 2.389 108 H HA -0.048 4.509 4.556 0.001 0.000 0.299 108 H C 2.164 177.598 175.328 0.176 0.000 1.081 108 H CA 1.101 57.277 56.048 0.213 0.000 1.345 108 H CB -0.057 29.819 29.762 0.190 0.000 1.393 108 H HN 0.145 nan 8.280 nan 0.000 0.520 109 L N 0.594 121.937 121.223 0.200 0.000 2.005 109 L HA -0.140 4.201 4.340 0.002 0.000 0.207 109 L C 2.325 179.242 176.870 0.078 0.000 1.072 109 L CA 1.254 56.163 54.840 0.115 0.000 0.744 109 L CB -0.375 41.726 42.059 0.069 0.000 0.895 109 L HN 0.183 nan 8.230 nan 0.000 0.433 110 E N 0.231 120.461 120.200 0.051 0.000 2.333 110 E HA -0.167 4.184 4.350 0.002 0.000 0.198 110 E C 1.880 178.497 176.600 0.028 0.000 1.007 110 E CA 0.908 57.320 56.400 0.021 0.000 0.845 110 E CB -0.125 29.573 29.700 -0.004 0.000 0.766 110 E HN 0.500 nan 8.360 nan 0.000 0.507 111 A N -0.049 122.812 122.820 0.068 0.000 2.275 111 A HA 0.377 4.698 4.320 0.002 0.000 0.212 111 A C 1.619 179.284 177.584 0.135 0.000 1.201 111 A CA 0.627 52.708 52.037 0.073 0.000 0.843 111 A CB 0.172 19.210 19.000 0.064 0.000 0.873 111 A HN 0.307 nan 8.150 nan 0.000 0.492 112 G N -2.350 106.537 108.800 0.145 0.000 2.192 112 G HA2 0.206 4.168 3.960 0.002 0.000 0.193 112 G HA3 0.206 4.168 3.960 0.002 0.000 0.193 112 G C 0.322 175.321 174.900 0.164 0.000 0.999 112 G CA 0.030 45.215 45.100 0.142 0.000 0.659 112 G HN 1.412 nan 8.290 nan 0.000 0.503 113 A N -0.091 122.842 122.820 0.189 0.000 2.279 113 A HA 0.830 5.151 4.320 0.002 0.000 0.303 113 A C 1.072 178.687 177.584 0.051 0.000 1.108 113 A CA 0.442 52.532 52.037 0.088 0.000 0.830 113 A CB 0.777 19.770 19.000 -0.012 0.000 1.106 113 A HN 0.232 nan 8.150 nan 0.000 0.493 114 K N 0.092 120.505 120.400 0.022 0.000 2.202 114 K HA 0.111 4.433 4.320 0.002 0.000 0.201 114 K C -0.060 176.583 176.600 0.071 0.000 1.051 114 K CA 0.806 57.112 56.287 0.031 0.000 0.977 114 K CB 0.092 32.614 32.500 0.037 0.000 0.792 114 K HN 0.438 nan 8.250 nan 0.000 0.469 115 K N 1.030 121.460 120.400 0.050 0.000 2.426 115 K HA 0.445 4.766 4.320 0.002 0.000 0.251 115 K C -1.084 175.521 176.600 0.009 0.000 0.941 115 K CA -0.721 55.615 56.287 0.081 0.000 0.808 115 K CB 2.807 35.355 32.500 0.080 0.000 1.265 115 K HN -0.248 nan 8.250 nan 0.000 0.432 116 V N 3.009 122.948 119.914 0.043 0.000 2.638 116 V HA 0.522 4.643 4.120 0.002 0.000 0.306 116 V C -0.347 175.754 176.094 0.011 0.000 1.052 116 V CA -0.854 61.445 62.300 -0.002 0.000 0.885 116 V CB 1.965 33.831 31.823 0.071 0.000 0.999 116 V HN 0.596 nan 8.190 nan 0.000 0.424 117 I N 5.286 125.840 120.570 -0.027 0.000 2.389 117 I HA 0.486 4.657 4.170 0.002 0.000 0.288 117 I C -0.575 175.558 176.117 0.026 0.000 0.999 117 I CA -0.432 60.863 61.300 -0.009 0.000 1.129 117 I CB 1.855 39.830 38.000 -0.043 0.000 1.288 117 I HN 0.433 nan 8.210 nan 0.000 0.444 118 I N 5.276 125.883 120.570 0.063 0.000 2.325 118 I HA 0.077 4.248 4.170 0.002 0.000 0.291 118 I C 0.973 177.169 176.117 0.131 0.000 1.019 118 I CA -0.124 61.236 61.300 0.101 0.000 1.302 118 I CB 1.488 39.553 38.000 0.108 0.000 1.401 118 I HN 0.634 nan 8.210 nan 0.000 0.485 119 S N 5.619 121.418 115.700 0.166 0.000 3.456 119 S HA 0.654 5.126 4.470 0.002 0.000 0.229 119 S C 0.018 174.744 174.600 0.209 0.000 1.416 119 S CA -0.285 58.094 58.200 0.299 0.000 1.197 119 S CB -0.323 63.070 63.200 0.321 0.000 1.201 119 S HN 0.785 nan 8.310 nan 0.000 0.479 120 A N 0.989 123.905 122.820 0.160 0.000 2.489 120 A HA 0.698 5.019 4.320 0.002 0.000 0.293 120 A C -3.316 174.305 177.584 0.062 0.000 1.004 120 A CA -1.329 50.739 52.037 0.051 0.000 0.626 120 A CB -0.151 18.860 19.000 0.019 0.000 1.345 120 A HN 0.370 nan 8.150 nan 0.000 0.447 121 P HA 0.452 nan 4.420 nan 0.000 0.274 121 P C -0.828 176.493 177.300 0.034 0.000 1.264 121 P CA 0.103 63.219 63.100 0.026 0.000 0.795 121 P CB 0.367 32.070 31.700 0.005 0.000 1.064 122 K N 0.969 121.396 120.400 0.045 0.000 2.535 122 K HA 0.282 4.603 4.320 0.002 0.000 0.251 122 K C -0.673 175.953 176.600 0.044 0.000 0.942 122 K CA -0.553 55.757 56.287 0.038 0.000 0.798 122 K CB 1.192 33.716 32.500 0.039 0.000 1.267 122 K HN 0.296 nan 8.250 nan 0.000 0.434 123 N N 1.446 120.167 118.700 0.035 0.000 2.714 123 N HA -0.186 4.556 4.740 0.002 0.000 0.250 123 N C -0.221 175.316 175.510 0.044 0.000 1.117 123 N CA 1.317 54.391 53.050 0.038 0.000 0.719 123 N CB -0.875 37.638 38.487 0.044 0.000 1.081 123 N HN 0.784 nan 8.380 nan 0.000 0.557 124 E N 0.475 120.697 120.200 0.036 0.000 2.392 124 E HA 0.096 4.447 4.350 0.002 0.000 0.256 124 E C 0.323 176.933 176.600 0.017 0.000 1.145 124 E CA -0.033 56.389 56.400 0.037 0.000 0.929 124 E CB 0.710 30.426 29.700 0.027 0.000 0.998 124 E HN -0.043 nan 8.360 nan 0.000 0.442 125 D N 0.583 120.995 120.400 0.020 0.000 2.144 125 D HA 0.134 4.775 4.640 0.002 0.000 0.200 125 D C 0.574 176.742 176.300 -0.218 0.000 0.978 125 D CA 1.069 55.071 54.000 0.004 0.000 0.833 125 D CB 0.230 41.091 40.800 0.103 0.000 0.961 125 D HN 0.453 nan 8.370 nan 0.000 0.470 126 I N -1.089 119.332 120.570 -0.249 0.000 2.828 126 I HA 0.096 4.267 4.170 0.002 0.000 0.295 126 I C -1.520 174.512 176.117 -0.141 0.000 1.459 126 I CA -0.300 60.808 61.300 -0.320 0.000 1.015 126 I CB 2.347 39.927 38.000 -0.700 0.000 1.345 126 I HN -0.351 nan 8.210 nan 0.000 0.449 127 T N 7.132 121.626 114.554 -0.100 0.000 2.770 127 T HA 0.620 4.971 4.350 0.002 0.000 0.283 127 T C -0.521 174.146 174.700 -0.055 0.000 0.988 127 T CA -0.176 61.891 62.100 -0.054 0.000 0.957 127 T CB 0.620 69.467 68.868 -0.034 0.000 0.930 127 T HN 0.258 nan 8.240 nan 0.000 0.443 128 I N 3.132 123.672 120.570 -0.050 0.000 2.509 128 I HA 0.518 4.689 4.170 0.002 0.000 0.293 128 I C -0.711 175.365 176.117 -0.068 0.000 1.020 128 I CA -1.023 60.240 61.300 -0.062 0.000 1.088 128 I CB 2.195 40.148 38.000 -0.079 0.000 1.267 128 I HN 0.240 nan 8.210 nan 0.000 0.430 129 V N 6.755 126.624 119.914 -0.075 0.000 2.376 129 V HA 0.317 4.438 4.120 0.002 0.000 0.287 129 V C 0.266 176.299 176.094 -0.102 0.000 1.015 129 V CA -0.770 61.484 62.300 -0.075 0.000 0.834 129 V CB 1.514 33.303 31.823 -0.058 0.000 1.001 129 V HN 0.615 nan 8.190 nan 0.000 0.428 130 M N 3.164 122.687 119.600 -0.128 0.000 2.240 130 M HA 0.163 4.644 4.480 0.002 0.000 0.346 130 M C 1.527 177.762 176.300 -0.109 0.000 1.236 130 M CA 1.602 56.809 55.300 -0.155 0.000 0.986 130 M CB -0.569 31.939 32.600 -0.153 0.000 1.786 130 M HN 1.046 nan 8.290 nan 0.000 0.457 131 G N 2.383 111.113 108.800 -0.117 0.000 2.225 131 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 131 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 131 G C 0.517 175.383 174.900 -0.056 0.000 0.988 131 G CA 0.312 45.370 45.100 -0.071 0.000 0.625 131 G HN 0.559 nan 8.290 nan 0.000 0.527 132 V N 0.252 120.125 119.914 -0.069 0.000 3.219 132 V HA 0.262 4.383 4.120 0.002 0.000 0.240 132 V C 1.227 177.290 176.094 -0.051 0.000 1.222 132 V CA 1.651 63.919 62.300 -0.054 0.000 1.181 132 V CB 0.567 32.356 31.823 -0.057 0.000 0.941 132 V HN 0.811 nan 8.190 nan 0.000 0.471 133 N N 0.000 118.661 118.700 -0.066 0.000 2.194 133 N HA -0.066 4.675 4.740 0.002 0.000 0.233 133 N C 1.309 176.791 175.510 -0.046 0.000 1.392 133 N CA 0.343 53.367 53.050 -0.043 0.000 0.790 133 N CB -0.426 38.043 38.487 -0.030 0.000 1.291 133 N HN 0.386 nan 8.380 nan 0.000 0.518 134 Q N 1.444 121.169 119.800 -0.125 0.000 2.297 134 Q HA -0.198 4.143 4.340 0.002 0.000 0.208 134 Q C 0.659 176.650 176.000 -0.015 0.000 0.981 134 Q CA 1.921 57.605 55.803 -0.198 0.000 0.876 134 Q CB -0.583 27.801 28.738 -0.589 0.000 0.921 134 Q HN 0.560 nan 8.270 nan 0.000 0.446 135 D N 1.363 121.775 120.400 0.020 0.000 2.265 135 D HA -0.192 4.449 4.640 0.002 0.000 0.208 135 D C 0.797 177.196 176.300 0.166 0.000 0.977 135 D CA 0.943 55.027 54.000 0.141 0.000 0.871 135 D CB -0.202 40.646 40.800 0.079 0.000 0.925 135 D HN 0.382 nan 8.370 nan 0.000 0.485 136 K N -0.644 119.840 120.400 0.139 0.000 2.458 136 K HA 0.022 4.344 4.320 0.002 0.000 0.194 136 K C 0.528 177.276 176.600 0.246 0.000 1.024 136 K CA -0.439 55.934 56.287 0.144 0.000 1.108 136 K CB 0.003 32.557 32.500 0.089 0.000 0.846 136 K HN 0.188 nan 8.250 nan 0.000 0.518 137 Y N 2.028 122.434 120.300 0.177 0.000 2.330 137 Y HA 0.071 4.622 4.550 0.000 0.000 0.387 137 Y C -1.658 174.358 175.900 0.193 0.000 1.365 137 Y CA -0.873 57.384 58.100 0.263 0.000 1.828 137 Y CB 0.353 38.984 38.460 0.285 0.000 1.696 137 Y HN -0.111 nan 8.280 nan 0.000 0.616 138 P HA 0.260 nan 4.420 nan 0.000 0.489 138 P C -0.244 176.914 177.300 -0.237 0.000 1.217 138 P CA 0.313 63.088 63.100 -0.542 0.000 2.035 138 P CB 1.629 33.172 31.700 -0.263 0.000 1.397 139 K N 0.482 120.712 120.400 -0.284 0.000 2.244 139 K HA 0.338 4.659 4.320 0.002 0.000 0.200 139 K C 1.984 178.465 176.600 -0.198 0.000 1.052 139 K CA 1.325 57.527 56.287 -0.142 0.000 0.980 139 K CB -0.384 32.037 32.500 -0.133 0.000 0.838 139 K HN -0.009 nan 8.250 nan 0.000 0.481 140 A N 0.227 122.785 122.820 -0.438 0.000 2.115 140 A HA 0.129 4.450 4.320 0.002 0.000 0.211 140 A C -0.098 177.105 177.584 -0.636 0.000 1.169 140 A CA 0.182 51.923 52.037 -0.494 0.000 0.787 140 A CB -0.263 18.413 19.000 -0.540 0.000 0.858 140 A HN 0.281 nan 8.150 nan 0.000 0.474 141 H N -0.752 118.001 119.070 -0.527 0.000 2.551 141 H HA 0.502 5.061 4.556 0.004 0.000 0.321 141 H C 0.157 175.267 175.328 -0.363 0.000 1.028 141 H CA -0.734 55.095 56.048 -0.366 0.000 1.215 141 H CB 0.892 30.633 29.762 -0.034 0.000 1.414 141 H HN 0.363 nan 8.280 nan 0.000 0.480 142 H N 1.626 120.844 119.070 0.246 0.000 2.735 142 H HA 0.127 4.684 4.556 0.002 0.000 0.250 142 H C 0.092 175.503 175.328 0.139 0.000 0.948 142 H CA 0.215 56.367 56.048 0.174 0.000 1.137 142 H CB 0.936 30.768 29.762 0.117 0.000 1.440 142 H HN 0.257 nan 8.280 nan 0.000 0.444 143 V N 3.787 123.830 119.914 0.215 0.000 2.277 143 V HA 0.217 4.338 4.120 0.002 0.000 0.269 143 V C -0.216 175.934 176.094 0.093 0.000 1.036 143 V CA -0.287 62.101 62.300 0.147 0.000 0.821 143 V CB 0.298 32.206 31.823 0.140 0.000 1.052 143 V HN 0.089 nan 8.190 nan 0.000 0.462 144 I N 3.427 124.042 120.570 0.076 0.000 2.385 144 I HA 0.456 4.627 4.170 0.002 0.000 0.294 144 I C 0.510 176.642 176.117 0.025 0.000 0.988 144 I CA 0.240 61.559 61.300 0.031 0.000 1.265 144 I CB 1.857 39.866 38.000 0.014 0.000 1.388 144 I HN 0.504 nan 8.210 nan 0.000 0.480 145 S N 4.095 119.802 115.700 0.012 0.000 2.475 145 S HA 0.304 4.775 4.470 0.002 0.000 0.298 145 S C 0.320 174.934 174.600 0.023 0.000 1.119 145 S CA -0.661 57.558 58.200 0.032 0.000 1.085 145 S CB 0.730 63.948 63.200 0.031 0.000 1.028 145 S HN 0.766 nan 8.310 nan 0.000 0.489 146 N N 2.852 121.589 118.700 0.063 0.000 2.251 146 N HA 0.290 5.031 4.740 0.002 0.000 0.217 146 N C 0.540 176.140 175.510 0.149 0.000 1.124 146 N CA 0.468 53.544 53.050 0.044 0.000 0.843 146 N CB -0.048 38.410 38.487 -0.049 0.000 1.024 146 N HN 0.921 nan 8.380 nan 0.000 0.501 147 A N 0.428 123.328 122.820 0.133 0.000 6.226 147 A HA -0.228 4.093 4.320 0.002 0.000 0.254 147 A C 0.231 177.920 177.584 0.176 0.000 2.160 147 A CA 0.643 52.750 52.037 0.116 0.000 0.705 147 A CB -1.859 17.181 19.000 0.067 0.000 1.036 147 A HN 0.600 nan 8.150 nan 0.000 0.366 148 S N -1.597 114.150 115.700 0.078 0.000 2.745 148 S HA 0.514 4.985 4.470 0.002 0.000 0.292 148 S C 1.442 176.045 174.600 0.004 0.000 1.133 148 S CA 0.236 58.408 58.200 -0.047 0.000 0.998 148 S CB 0.949 64.113 63.200 -0.060 0.000 1.087 148 S HN 2.369 nan 8.310 nan 0.000 0.551 149 C N -0.430 118.784 119.300 -0.143 0.000 2.435 149 C HA 0.055 4.516 4.460 0.002 0.000 0.279 149 C C 2.453 177.375 174.990 -0.114 0.000 1.321 149 C CA 0.962 60.013 59.018 0.054 0.000 1.752 149 C CB -2.221 25.612 27.740 0.155 0.000 1.959 149 C HN 0.890 nan 8.230 nan 0.000 0.500 150 T N 1.666 116.169 114.554 -0.086 0.000 2.732 150 T HA -0.103 4.249 4.350 0.002 0.000 0.261 150 T C 1.926 176.495 174.700 -0.218 0.000 1.040 150 T CA 2.350 64.319 62.100 -0.220 0.000 1.145 150 T CB -0.715 68.158 68.868 0.009 0.000 0.866 150 T HN 0.664 nan 8.240 nan 0.000 0.427 151 T N 2.273 116.762 114.554 -0.108 0.000 2.720 151 T HA -0.117 4.234 4.350 0.002 0.000 0.268 151 T C 1.948 176.586 174.700 -0.103 0.000 1.037 151 T CA 1.378 63.420 62.100 -0.097 0.000 1.144 151 T CB -0.532 68.305 68.868 -0.051 0.000 0.864 151 T HN 0.364 nan 8.240 nan 0.000 0.444 152 N N -0.108 118.558 118.700 -0.055 0.000 2.289 152 N HA -0.073 4.668 4.740 0.002 0.000 0.184 152 N C 1.972 177.428 175.510 -0.089 0.000 1.016 152 N CA 0.872 53.903 53.050 -0.032 0.000 0.872 152 N CB -0.297 38.238 38.487 0.079 0.000 0.973 152 N HN 0.423 nan 8.380 nan 0.000 0.433 153 C N -0.561 118.605 119.300 -0.223 0.000 2.518 153 C HA 0.171 4.632 4.460 0.002 0.000 0.279 153 C C 2.453 177.424 174.990 -0.032 0.000 1.279 153 C CA 0.092 58.992 59.018 -0.196 0.000 1.703 153 C CB -1.100 26.264 27.740 -0.628 0.000 2.072 153 C HN 0.491 nan 8.230 nan 0.000 0.487 154 L N 2.224 123.339 121.223 -0.179 0.000 2.056 154 L HA 0.156 4.497 4.340 0.002 0.000 0.207 154 L C 2.604 179.103 176.870 -0.618 0.000 1.078 154 L CA 2.534 57.087 54.840 -0.479 0.000 0.749 154 L CB -1.016 40.838 42.059 -0.341 0.000 0.901 154 L HN 0.378 nan 8.230 nan 0.000 0.433 155 A N 1.060 123.694 122.820 -0.310 0.000 1.873 155 A HA -0.152 4.169 4.320 0.002 0.000 0.218 155 A C 0.140 177.617 177.584 -0.178 0.000 1.193 155 A CA 2.182 54.082 52.037 -0.229 0.000 0.629 155 A CB -2.342 16.576 19.000 -0.138 0.000 0.826 155 A HN 0.545 nan 8.150 nan 0.000 0.447 156 P HA -0.155 nan 4.420 nan 0.000 0.220 156 P C 1.384 178.736 177.300 0.086 0.000 1.148 156 P CA 1.552 64.655 63.100 0.006 0.000 0.803 156 P CB -0.276 31.453 31.700 0.047 0.000 0.782 157 F N -0.823 119.133 119.950 0.010 0.000 2.530 157 F HA 0.519 5.049 4.527 0.005 0.000 0.292 157 F C 2.205 178.035 175.800 0.050 0.000 1.109 157 F CA 0.340 58.361 58.000 0.036 0.000 1.450 157 F CB -1.470 37.554 39.000 0.040 0.000 1.114 157 F HN -0.160 nan 8.300 nan 0.000 0.560 158 A N 1.791 124.364 122.820 -0.412 0.000 1.933 158 A HA -0.201 4.120 4.320 0.002 0.000 0.218 158 A C 2.415 179.987 177.584 -0.021 0.000 1.175 158 A CA 1.934 53.815 52.037 -0.259 0.000 0.628 158 A CB -0.875 17.900 19.000 -0.375 0.000 0.814 158 A HN 0.527 nan 8.150 nan 0.000 0.444 159 K N -0.141 120.241 120.400 -0.029 0.000 2.032 159 K HA -0.125 4.196 4.320 0.002 0.000 0.209 159 K C 1.814 178.464 176.600 0.082 0.000 1.048 159 K CA 1.870 58.175 56.287 0.029 0.000 0.927 159 K CB -0.379 32.120 32.500 -0.001 0.000 0.712 159 K HN 0.209 nan 8.250 nan 0.000 0.441 160 V N 2.109 122.080 119.914 0.094 0.000 2.261 160 V HA -0.269 3.853 4.120 0.002 0.000 0.246 160 V C 2.458 178.613 176.094 0.102 0.000 1.047 160 V CA 1.817 64.169 62.300 0.086 0.000 1.015 160 V CB -0.420 31.482 31.823 0.132 0.000 0.642 160 V HN 0.346 nan 8.190 nan 0.000 0.446 161 L N -0.747 120.615 121.223 0.232 0.000 2.079 161 L HA -0.232 4.109 4.340 0.002 0.000 0.210 161 L C 2.598 179.630 176.870 0.270 0.000 1.081 161 L CA 2.007 57.071 54.840 0.373 0.000 0.752 161 L CB -0.873 41.393 42.059 0.344 0.000 0.896 161 L HN 0.508 nan 8.230 nan 0.000 0.433 162 H N 0.571 119.700 119.070 0.097 0.000 2.294 162 H HA -0.108 4.450 4.556 0.004 0.000 0.306 162 H C 2.064 177.393 175.328 0.002 0.000 1.065 162 H CA 1.611 57.691 56.048 0.052 0.000 1.343 162 H CB 0.283 30.055 29.762 0.016 0.000 1.396 162 H HN 0.358 nan 8.280 nan 0.000 0.506 163 E N 0.230 120.435 120.200 0.008 0.000 2.070 163 E HA -0.243 4.108 4.350 0.002 0.000 0.197 163 E C 2.125 178.615 176.600 -0.184 0.000 1.004 163 E CA 1.664 58.023 56.400 -0.068 0.000 0.805 163 E CB 0.027 29.706 29.700 -0.034 0.000 0.744 163 E HN 0.523 nan 8.360 nan 0.000 0.451 164 Q N -1.614 118.016 119.800 -0.284 0.000 2.384 164 Q HA 0.079 4.420 4.340 0.002 0.000 0.207 164 Q C 0.781 176.376 176.000 -0.676 0.000 0.904 164 Q CA 0.537 56.022 55.803 -0.529 0.000 0.933 164 Q CB 0.509 28.818 28.738 -0.714 0.000 1.077 164 Q HN 0.214 nan 8.270 nan 0.000 0.522 165 F N -1.497 118.414 119.950 -0.066 0.000 2.729 165 F HA 0.437 4.965 4.527 0.001 0.000 0.304 165 F C 0.667 176.403 175.800 -0.106 0.000 1.008 165 F CA 0.306 58.270 58.000 -0.060 0.000 1.188 165 F CB 0.726 39.716 39.000 -0.017 0.000 0.980 165 F HN -0.120 nan 8.300 nan 0.000 0.627 166 G N 2.330 111.108 108.800 -0.037 0.000 3.391 166 G HA2 -0.129 3.832 3.960 0.002 0.000 0.683 166 G HA3 -0.129 3.832 3.960 0.002 0.000 0.683 166 G C -0.771 174.142 174.900 0.020 0.000 1.071 166 G CA -0.791 44.194 45.100 -0.192 0.000 0.904 166 G HN 0.213 nan 8.290 nan 0.000 0.452 167 I N 3.154 123.831 120.570 0.179 0.000 2.297 167 I HA 0.230 4.401 4.170 0.002 0.000 0.291 167 I C 1.624 177.847 176.117 0.176 0.000 1.033 167 I CA -1.102 60.331 61.300 0.222 0.000 1.253 167 I CB 1.157 39.310 38.000 0.255 0.000 1.396 167 I HN 0.252 nan 8.210 nan 0.000 0.476 168 V N 6.367 126.339 119.914 0.097 0.000 2.255 168 V HA -0.058 4.064 4.120 0.002 0.000 0.243 168 V C 0.952 177.079 176.094 0.055 0.000 1.038 168 V CA 1.511 63.852 62.300 0.069 0.000 1.008 168 V CB -0.522 31.327 31.823 0.044 0.000 0.645 168 V HN 0.895 nan 8.190 nan 0.000 0.449 169 R N -1.110 119.417 120.500 0.044 0.000 2.710 169 R HA 0.685 5.026 4.340 0.002 0.000 0.270 169 R C -0.704 175.611 176.300 0.025 0.000 1.021 169 R CA -0.420 55.697 56.100 0.028 0.000 0.889 169 R CB 1.869 32.179 30.300 0.018 0.000 1.243 169 R HN 0.213 nan 8.270 nan 0.000 0.464 170 G N 1.300 110.108 108.800 0.014 0.000 2.720 170 G HA2 0.567 4.529 3.960 0.002 0.000 0.295 170 G HA3 0.567 4.529 3.960 0.002 0.000 0.295 170 G C -1.318 173.584 174.900 0.004 0.000 1.437 170 G CA -0.797 44.311 45.100 0.014 0.000 0.886 170 G HN 0.238 nan 8.290 nan 0.000 0.509 171 M N 1.387 120.992 119.600 0.009 0.000 2.465 171 M HA 0.620 5.101 4.480 0.002 0.000 0.316 171 M C -0.204 176.103 176.300 0.012 0.000 1.121 171 M CA -0.749 54.555 55.300 0.006 0.000 0.934 171 M CB 1.812 34.415 32.600 0.005 0.000 1.692 171 M HN 0.830 nan 8.290 nan 0.000 0.444 172 M N 1.010 120.616 119.600 0.010 0.000 2.619 172 M HA 0.840 5.321 4.480 0.002 0.000 0.297 172 M C -1.272 175.042 176.300 0.022 0.000 1.229 172 M CA -0.191 55.122 55.300 0.021 0.000 0.860 172 M CB 2.644 35.256 32.600 0.021 0.000 1.741 172 M HN 0.467 nan 8.290 nan 0.000 0.462 173 T N 0.890 115.463 114.554 0.031 0.000 2.991 173 T HA 0.473 4.824 4.350 0.002 0.000 0.303 173 T C -1.230 173.502 174.700 0.052 0.000 1.015 173 T CA -0.616 61.503 62.100 0.032 0.000 1.007 173 T CB 1.645 70.523 68.868 0.016 0.000 1.034 173 T HN 0.827 nan 8.240 nan 0.000 0.446 174 T N 2.490 117.096 114.554 0.087 0.000 2.758 174 T HA 0.533 4.884 4.350 0.002 0.000 0.285 174 T C -0.357 174.413 174.700 0.117 0.000 0.981 174 T CA -0.478 61.708 62.100 0.144 0.000 0.965 174 T CB 0.371 69.406 68.868 0.279 0.000 0.927 174 T HN 0.347 nan 8.240 nan 0.000 0.448 175 V N 7.564 127.507 119.914 0.050 0.000 2.368 175 V HA 0.330 4.451 4.120 0.002 0.000 0.266 175 V C 0.336 176.437 176.094 0.011 0.000 1.045 175 V CA -0.670 61.645 62.300 0.025 0.000 0.899 175 V CB 0.265 32.072 31.823 -0.028 0.000 1.006 175 V HN 0.822 nan 8.190 nan 0.000 0.470 176 H N 2.786 121.843 119.070 -0.021 0.000 2.492 176 H HA 0.467 5.026 4.556 0.006 0.000 0.345 176 H C 0.043 175.337 175.328 -0.057 0.000 1.136 176 H CA -0.372 55.651 56.048 -0.041 0.000 1.202 176 H CB 2.179 31.950 29.762 0.015 0.000 1.524 176 H HN 0.614 nan 8.280 nan 0.000 0.506 177 S N 2.621 118.220 115.700 -0.167 0.000 2.589 177 S HA 0.051 4.522 4.470 0.002 0.000 0.265 177 S C -0.460 174.207 174.600 0.110 0.000 1.342 177 S CA -0.416 57.693 58.200 -0.152 0.000 1.005 177 S CB 0.094 63.127 63.200 -0.279 0.000 0.909 177 S HN 0.463 nan 8.310 nan 0.000 0.555 178 Y N -0.036 120.322 120.300 0.098 0.000 2.300 178 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 178 Y C 0.654 176.608 175.900 0.090 0.000 1.270 178 Y CA -1.198 56.954 58.100 0.087 0.000 1.352 178 Y CB -0.516 37.967 38.460 0.038 0.000 1.286 178 Y HN 0.628 nan 8.280 nan 0.000 0.536 179 T N -2.193 112.563 114.554 0.337 0.000 2.858 179 T HA 0.314 4.665 4.350 0.002 0.000 0.285 179 T C 0.297 175.093 174.700 0.160 0.000 1.052 179 T CA -1.010 61.226 62.100 0.226 0.000 1.009 179 T CB 1.199 70.147 68.868 0.133 0.000 1.241 179 T HN 0.590 nan 8.240 nan 0.000 0.542 180 N N 0.297 119.066 118.700 0.116 0.000 2.571 180 N HA -0.022 4.719 4.740 0.002 0.000 0.189 180 N C 0.797 176.344 175.510 0.063 0.000 1.154 180 N CA 0.511 53.606 53.050 0.075 0.000 0.907 180 N CB -0.280 38.246 38.487 0.066 0.000 0.977 180 N HN 0.742 nan 8.380 nan 0.000 0.449 181 D N -0.369 120.077 120.400 0.077 0.000 2.340 181 D HA 0.037 4.678 4.640 0.002 0.000 0.220 181 D C 0.456 176.867 176.300 0.185 0.000 1.039 181 D CA 0.321 54.389 54.000 0.113 0.000 0.866 181 D CB 0.496 41.358 40.800 0.103 0.000 0.913 181 D HN 0.239 nan 8.370 nan 0.000 0.523 182 Q N -0.424 119.426 119.800 0.084 0.000 2.239 182 Q HA 0.482 4.823 4.340 0.002 0.000 0.193 182 Q C -0.184 175.833 176.000 0.029 0.000 1.004 182 Q CA -0.833 54.981 55.803 0.018 0.000 1.040 182 Q CB 1.016 29.732 28.738 -0.038 0.000 1.149 182 Q HN -0.078 nan 8.270 nan 0.000 0.535 183 R N 0.601 121.087 120.500 -0.023 0.000 2.740 183 R HA 0.370 4.712 4.340 0.002 0.000 0.282 183 R C 0.936 177.186 176.300 -0.084 0.000 0.969 183 R CA -0.315 55.772 56.100 -0.021 0.000 0.918 183 R CB 0.896 31.205 30.300 0.015 0.000 1.175 183 R HN 0.663 nan 8.270 nan 0.000 0.464 184 I N 0.236 120.758 120.570 -0.080 0.000 2.500 184 I HA 0.067 4.238 4.170 0.002 0.000 0.252 184 I C 0.623 176.696 176.117 -0.073 0.000 1.142 184 I CA 1.025 62.262 61.300 -0.105 0.000 1.451 184 I CB 0.003 37.954 38.000 -0.080 0.000 1.093 184 I HN 0.134 nan 8.210 nan 0.000 0.430 185 L N 0.532 121.727 121.223 -0.046 0.000 2.434 185 L HA 0.368 4.709 4.340 0.002 0.000 0.260 185 L C -1.173 175.686 176.870 -0.019 0.000 0.983 185 L CA -1.062 53.760 54.840 -0.031 0.000 0.820 185 L CB 2.247 44.293 42.059 -0.023 0.000 1.361 185 L HN -0.092 nan 8.230 nan 0.000 0.410 186 D N 2.547 122.938 120.400 -0.015 0.000 2.662 186 D HA 0.282 4.923 4.640 0.002 0.000 0.237 186 D C -0.068 176.235 176.300 0.004 0.000 1.154 186 D CA 0.802 54.799 54.000 -0.005 0.000 0.861 186 D CB 0.586 41.383 40.800 -0.004 0.000 1.146 186 D HN 0.648 nan 8.370 nan 0.000 0.518 187 A N 2.027 124.857 122.820 0.017 0.000 2.602 187 A HA 0.582 4.903 4.320 0.002 0.000 0.290 187 A C 0.270 177.882 177.584 0.047 0.000 1.114 187 A CA -0.755 51.296 52.037 0.024 0.000 0.683 187 A CB 1.180 20.192 19.000 0.019 0.000 1.281 187 A HN 0.332 nan 8.150 nan 0.000 0.416 191 K N 0.741 121.134 120.400 -0.011 0.000 2.097 191 K HA -0.078 4.244 4.320 0.002 0.000 0.206 191 K C 0.307 177.002 176.600 0.158 0.000 1.049 191 K CA 1.238 57.559 56.287 0.057 0.000 0.933 191 K CB 0.072 32.569 32.500 -0.004 0.000 0.717 191 K HN 0.376 nan 8.250 nan 0.000 0.442 192 D N -0.020 120.592 120.400 0.354 0.000 2.317 192 D HA 0.041 4.682 4.640 0.002 0.000 0.234 192 D C 0.682 177.028 176.300 0.077 0.000 1.112 192 D CA -0.060 54.030 54.000 0.151 0.000 0.840 192 D CB 0.817 41.658 40.800 0.068 0.000 1.078 192 D HN -0.012 nan 8.370 nan 0.000 0.486 193 L N 3.739 124.985 121.223 0.038 0.000 2.456 193 L HA -0.048 4.293 4.340 0.002 0.000 0.224 193 L C 2.371 179.225 176.870 -0.027 0.000 1.148 193 L CA 0.402 55.252 54.840 0.018 0.000 0.825 193 L CB -0.006 42.063 42.059 0.017 0.000 0.937 193 L HN 0.273 nan 8.230 nan 0.000 0.450 194 R N 0.211 120.678 120.500 -0.056 0.000 2.066 194 R HA -0.003 4.338 4.340 0.002 0.000 0.224 194 R C 1.955 178.171 176.300 -0.140 0.000 1.122 194 R CA 0.736 56.792 56.100 -0.073 0.000 0.974 194 R CB -0.299 29.965 30.300 -0.059 0.000 0.871 194 R HN 0.327 nan 8.270 nan 0.000 0.435 195 R N 0.829 121.162 120.500 -0.278 0.000 2.339 195 R HA 0.103 4.444 4.340 0.002 0.000 0.199 195 R C 1.739 177.753 176.300 -0.476 0.000 1.018 195 R CA 0.534 56.350 56.100 -0.474 0.000 1.036 195 R CB 0.015 29.818 30.300 -0.829 0.000 0.899 195 R HN 0.167 nan 8.270 nan 0.000 0.473 196 A N 1.000 123.683 122.820 -0.228 0.000 2.072 196 A HA 0.024 4.345 4.320 0.002 0.000 0.216 196 A C 0.660 178.228 177.584 -0.028 0.000 1.156 196 A CA 0.356 52.381 52.037 -0.019 0.000 0.701 196 A CB 0.181 19.217 19.000 0.060 0.000 0.816 196 A HN 0.011 nan 8.150 nan 0.000 0.458 197 R N 0.047 120.514 120.500 -0.056 0.000 2.490 197 R HA 0.477 4.818 4.340 0.002 0.000 0.278 197 R C 0.234 176.505 176.300 -0.048 0.000 1.069 197 R CA 0.123 56.200 56.100 -0.039 0.000 1.080 197 R CB -0.121 30.159 30.300 -0.033 0.000 1.030 197 R HN 0.210 nan 8.270 nan 0.000 0.491 198 A N 2.101 124.897 122.820 -0.041 0.000 2.540 198 A HA 0.096 4.417 4.320 0.002 0.000 0.268 198 A C 1.512 179.057 177.584 -0.064 0.000 1.061 198 A CA 0.800 52.804 52.037 -0.055 0.000 0.821 198 A CB -0.336 18.640 19.000 -0.040 0.000 0.970 198 A HN 0.861 nan 8.150 nan 0.000 0.524 199 A N 3.423 126.173 122.820 -0.116 0.000 1.908 199 A HA 0.085 4.406 4.320 0.002 0.000 0.218 199 A C 2.209 179.758 177.584 -0.060 0.000 1.181 199 A CA 2.060 54.020 52.037 -0.128 0.000 0.627 199 A CB -0.565 18.252 19.000 -0.305 0.000 0.818 199 A HN 1.819 nan 8.150 nan 0.000 0.445 200 A N -1.420 121.328 122.820 -0.120 0.000 2.238 200 A HA 0.149 4.470 4.320 0.002 0.000 0.208 200 A C 1.576 179.191 177.584 0.052 0.000 1.177 200 A CA 0.821 52.879 52.037 0.036 0.000 0.804 200 A CB -0.109 18.890 19.000 -0.001 0.000 0.823 200 A HN 0.412 nan 8.150 nan 0.000 0.482 201 E N -0.493 119.719 120.200 0.020 0.000 2.473 201 E HA 0.187 4.538 4.350 0.002 0.000 0.204 201 E C -0.203 176.412 176.600 0.024 0.000 0.994 201 E CA 0.325 56.736 56.400 0.019 0.000 0.945 201 E CB 0.619 30.320 29.700 0.002 0.000 0.990 201 E HN 0.425 nan 8.360 nan 0.000 0.493 202 S N -0.231 115.488 115.700 0.031 0.000 2.697 202 S HA 0.536 5.007 4.470 0.002 0.000 0.289 202 S C -0.275 174.348 174.600 0.039 0.000 1.149 202 S CA -0.648 57.568 58.200 0.027 0.000 0.850 202 S CB 1.775 64.982 63.200 0.012 0.000 1.151 202 S HN -0.014 nan 8.310 nan 0.000 0.491 203 I N 1.866 122.453 120.570 0.028 0.000 2.312 203 I HA 0.395 4.566 4.170 0.002 0.000 0.290 203 I C -1.101 175.028 176.117 0.020 0.000 1.008 203 I CA -0.174 61.143 61.300 0.029 0.000 1.226 203 I CB 0.576 38.588 38.000 0.020 0.000 1.371 203 I HN 0.386 nan 8.210 nan 0.000 0.468 204 I N 9.083 129.667 120.570 0.022 0.000 2.405 204 I HA 0.317 4.488 4.170 0.002 0.000 0.280 204 I C -2.380 173.738 176.117 0.001 0.000 1.027 204 I CA -1.959 59.344 61.300 0.004 0.000 1.161 204 I CB 1.390 39.386 38.000 -0.007 0.000 1.300 204 I HN 0.233 nan 8.210 nan 0.000 0.463 205 P HA 0.248 nan 4.420 nan 0.000 0.271 205 P C -0.285 177.006 177.300 -0.014 0.000 1.218 205 P CA 0.003 63.101 63.100 -0.002 0.000 0.780 205 P CB 1.183 32.882 31.700 -0.002 0.000 0.901 206 T N -0.199 114.346 114.554 -0.014 0.000 2.711 206 T HA 0.555 4.906 4.350 0.002 0.000 0.302 206 T C -0.993 173.695 174.700 -0.019 0.000 1.373 206 T CA -0.451 61.634 62.100 -0.026 0.000 1.000 206 T CB 0.536 69.376 68.868 -0.047 0.000 1.483 206 T HN 0.416 nan 8.240 nan 0.000 0.499 207 T N -0.318 114.224 114.554 -0.020 0.000 2.927 207 T HA 0.729 5.080 4.350 0.002 0.000 0.281 207 T C -0.259 174.428 174.700 -0.022 0.000 0.998 207 T CA -0.685 61.406 62.100 -0.015 0.000 1.019 207 T CB 1.507 70.369 68.868 -0.010 0.000 1.061 207 T HN 0.687 nan 8.240 nan 0.000 0.518 208 T N -1.011 113.533 114.554 -0.018 0.000 2.993 208 T HA 0.586 4.937 4.350 0.002 0.000 0.312 208 T C 0.804 175.492 174.700 -0.019 0.000 1.115 208 T CA -0.157 61.930 62.100 -0.022 0.000 1.027 208 T CB 1.172 70.032 68.868 -0.014 0.000 1.116 208 T HN 0.904 nan 8.240 nan 0.000 0.464 209 G N 1.525 110.312 108.800 -0.022 0.000 3.126 209 G HA2 0.409 4.370 3.960 0.002 0.000 0.224 209 G HA3 0.409 4.370 3.960 0.002 0.000 0.224 209 G C 1.556 176.440 174.900 -0.027 0.000 1.142 209 G CA 0.650 45.737 45.100 -0.021 0.000 0.759 209 G HN 0.973 nan 8.290 nan 0.000 0.550 210 A N 1.530 124.332 122.820 -0.030 0.000 1.903 210 A HA 0.053 4.374 4.320 0.002 0.000 0.219 210 A C 2.771 180.324 177.584 -0.052 0.000 1.191 210 A CA 2.491 54.504 52.037 -0.040 0.000 0.638 210 A CB -0.774 18.204 19.000 -0.038 0.000 0.823 210 A HN 0.775 nan 8.150 nan 0.000 0.451 211 A N -0.619 122.174 122.820 -0.046 0.000 1.877 211 A HA -0.156 4.165 4.320 0.002 0.000 0.216 211 A C 2.107 179.658 177.584 -0.056 0.000 1.186 211 A CA 1.795 53.799 52.037 -0.054 0.000 0.620 211 A CB -0.352 18.625 19.000 -0.039 0.000 0.822 211 A HN 0.428 nan 8.150 nan 0.000 0.443 212 K N -0.235 120.139 120.400 -0.043 0.000 2.155 212 K HA 0.065 4.386 4.320 0.002 0.000 0.203 212 K C 2.061 178.635 176.600 -0.044 0.000 1.052 212 K CA 1.055 57.318 56.287 -0.040 0.000 0.948 212 K CB -0.524 31.959 32.500 -0.028 0.000 0.728 212 K HN 0.438 nan 8.250 nan 0.000 0.448 213 A N 1.290 124.084 122.820 -0.043 0.000 2.172 213 A HA -0.056 4.265 4.320 0.002 0.000 0.216 213 A C 2.275 179.825 177.584 -0.056 0.000 1.154 213 A CA 0.805 52.817 52.037 -0.042 0.000 0.701 213 A CB -0.462 18.517 19.000 -0.035 0.000 0.789 213 A HN 0.038 nan 8.150 nan 0.000 0.465 214 V N -0.347 119.523 119.914 -0.074 0.000 2.515 214 V HA -0.217 3.904 4.120 0.002 0.000 0.250 214 V C 2.936 178.976 176.094 -0.089 0.000 1.058 214 V CA 1.609 63.852 62.300 -0.095 0.000 1.064 214 V CB -1.072 30.677 31.823 -0.124 0.000 0.675 214 V HN 0.588 nan 8.190 nan 0.000 0.461 215 A N 0.201 122.974 122.820 -0.078 0.000 2.131 215 A HA -0.115 4.206 4.320 0.002 0.000 0.220 215 A C 2.128 179.677 177.584 -0.058 0.000 1.158 215 A CA 1.495 53.489 52.037 -0.072 0.000 0.665 215 A CB -0.450 18.514 19.000 -0.059 0.000 0.795 215 A HN 0.568 nan 8.150 nan 0.000 0.460 216 L N -0.431 120.761 121.223 -0.051 0.000 2.072 216 L HA -0.085 4.256 4.340 0.002 0.000 0.205 216 L C 2.551 179.394 176.870 -0.046 0.000 1.079 216 L CA 1.546 56.360 54.840 -0.043 0.000 0.752 216 L CB -1.125 40.912 42.059 -0.038 0.000 0.906 216 L HN 0.394 nan 8.230 nan 0.000 0.436 217 V N -2.657 117.224 119.914 -0.054 0.000 2.878 217 V HA 0.087 4.208 4.120 0.002 0.000 0.250 217 V C 1.099 177.157 176.094 -0.060 0.000 1.075 217 V CA 0.532 62.799 62.300 -0.055 0.000 1.096 217 V CB 0.017 31.804 31.823 -0.060 0.000 0.724 217 V HN 0.282 nan 8.190 nan 0.000 0.467 218 L N 0.994 122.171 121.223 -0.076 0.000 2.495 218 L HA 0.452 4.793 4.340 0.002 0.000 0.248 218 L C -1.792 175.019 176.870 -0.099 0.000 1.229 218 L CA -1.373 53.411 54.840 -0.093 0.000 0.942 218 L CB 1.796 43.776 42.059 -0.131 0.000 1.242 218 L HN 0.066 nan 8.230 nan 0.000 0.484 219 P HA -0.250 nan 4.420 nan 0.000 0.217 219 P C 1.096 178.354 177.300 -0.070 0.000 1.148 219 P CA 1.215 64.281 63.100 -0.057 0.000 0.834 219 P CB 0.168 31.848 31.700 -0.034 0.000 0.783 220 E N -0.396 119.749 120.200 -0.092 0.000 2.511 220 E HA -0.054 4.297 4.350 0.002 0.000 0.196 220 E C 1.008 177.495 176.600 -0.189 0.000 1.066 220 E CA 0.580 56.919 56.400 -0.101 0.000 0.871 220 E CB -0.657 29.017 29.700 -0.043 0.000 0.863 220 E HN 0.352 nan 8.360 nan 0.000 0.520 221 L N 0.841 121.937 121.223 -0.211 0.000 2.910 221 L HA 0.223 4.564 4.340 0.002 0.000 0.252 221 L C 0.781 177.581 176.870 -0.116 0.000 1.195 221 L CA -0.412 54.300 54.840 -0.214 0.000 1.003 221 L CB 0.314 42.212 42.059 -0.269 0.000 1.328 221 L HN -0.119 nan 8.230 nan 0.000 0.540 222 K N 1.356 121.705 120.400 -0.085 0.000 2.416 222 K HA 0.125 4.446 4.320 0.002 0.000 0.283 222 K C 1.103 177.679 176.600 -0.041 0.000 1.037 222 K CA 0.989 57.243 56.287 -0.056 0.000 0.995 222 K CB 0.765 33.240 32.500 -0.042 0.000 0.938 222 K HN 0.313 nan 8.250 nan 0.000 0.475 223 G N 4.009 112.787 108.800 -0.035 0.000 2.175 223 G HA2 -0.318 3.643 3.960 0.002 0.000 0.265 223 G HA3 -0.318 3.643 3.960 0.002 0.000 0.265 223 G C 0.802 175.689 174.900 -0.021 0.000 0.979 223 G CA 0.908 45.994 45.100 -0.024 0.000 0.663 223 G HN 0.746 nan 8.290 nan 0.000 0.533 224 K N -0.785 119.597 120.400 -0.031 0.000 2.323 224 K HA 0.360 4.681 4.320 0.002 0.000 0.197 224 K C 1.018 177.606 176.600 -0.020 0.000 1.043 224 K CA 0.812 57.086 56.287 -0.021 0.000 0.997 224 K CB 0.094 32.579 32.500 -0.025 0.000 0.807 224 K HN 0.591 nan 8.250 nan 0.000 0.497 225 L N -0.914 120.289 121.223 -0.034 0.000 2.371 225 L HA 0.589 4.930 4.340 0.002 0.000 0.262 225 L C -0.768 176.085 176.870 -0.029 0.000 1.006 225 L CA -1.332 53.490 54.840 -0.031 0.000 0.818 225 L CB 1.467 43.498 42.059 -0.046 0.000 1.354 225 L HN -0.235 nan 8.230 nan 0.000 0.415 226 N N -0.595 118.092 118.700 -0.021 0.000 2.610 226 N HA 0.883 5.624 4.740 0.002 0.000 0.264 226 N C -0.952 174.551 175.510 -0.012 0.000 1.348 226 N CA 0.200 53.239 53.050 -0.018 0.000 0.819 226 N CB 2.827 41.307 38.487 -0.012 0.000 1.521 226 N HN 1.044 nan 8.380 nan 0.000 0.497 227 G N -0.440 108.354 108.800 -0.010 0.000 2.561 227 G HA2 0.611 4.572 3.960 0.002 0.000 0.310 227 G HA3 0.611 4.572 3.960 0.002 0.000 0.310 227 G C -1.360 173.539 174.900 -0.001 0.000 1.292 227 G CA -0.269 44.829 45.100 -0.003 0.000 0.811 227 G HN 0.738 nan 8.290 nan 0.000 0.482 228 M N -1.872 117.732 119.600 0.006 0.000 3.385 228 M HA 0.914 5.395 4.480 0.002 0.000 0.286 228 M C -0.960 175.351 176.300 0.018 0.000 1.381 228 M CA -0.994 54.310 55.300 0.006 0.000 0.813 228 M CB 1.635 34.238 32.600 0.004 0.000 1.731 228 M HN 1.624 nan 8.290 nan 0.000 0.460 229 A N 0.716 123.545 122.820 0.015 0.000 2.479 229 A HA 0.952 5.273 4.320 0.002 0.000 0.296 229 A C -1.425 176.178 177.584 0.031 0.000 1.121 229 A CA -0.870 51.187 52.037 0.033 0.000 0.743 229 A CB 2.303 21.308 19.000 0.009 0.000 1.323 229 A HN 0.913 nan 8.150 nan 0.000 0.415 230 M N 2.151 121.783 119.600 0.055 0.000 2.098 230 M HA 0.290 4.771 4.480 0.002 0.000 0.265 230 M C -0.803 175.541 176.300 0.073 0.000 0.940 230 M CA -0.525 54.802 55.300 0.045 0.000 1.007 230 M CB 1.508 34.127 32.600 0.032 0.000 1.823 230 M HN 0.624 nan 8.290 nan 0.000 0.453 231 R N 2.164 122.704 120.500 0.068 0.000 2.389 231 R HA 0.519 4.860 4.340 0.002 0.000 0.295 231 R C -0.336 176.019 176.300 0.091 0.000 1.075 231 R CA -0.150 56.012 56.100 0.103 0.000 1.005 231 R CB 0.524 30.876 30.300 0.086 0.000 0.987 231 R HN 0.577 nan 8.270 nan 0.000 0.452 232 V N 0.447 120.416 119.914 0.091 0.000 3.126 232 V HA 0.528 4.649 4.120 0.002 0.000 0.314 232 V C -2.363 173.792 176.094 0.102 0.000 1.138 232 V CA -2.613 59.732 62.300 0.075 0.000 1.034 232 V CB 2.358 34.203 31.823 0.036 0.000 1.075 232 V HN 0.428 nan 8.190 nan 0.000 0.442 233 P HA 0.149 nan 4.420 nan 0.000 0.277 233 P C -0.121 177.173 177.300 -0.009 0.000 1.617 233 P CA 0.614 63.819 63.100 0.174 0.000 0.829 233 P CB -0.926 30.866 31.700 0.154 0.000 1.774 234 T N -3.726 110.663 114.554 -0.275 0.000 2.856 234 T HA 0.393 4.744 4.350 0.002 0.000 0.283 234 T C -2.022 172.183 174.700 -0.825 0.000 1.008 234 T CA -2.479 59.399 62.100 -0.370 0.000 0.997 234 T CB 2.271 71.009 68.868 -0.216 0.000 0.992 234 T HN -0.160 nan 8.240 nan 0.000 0.454 235 P HA 0.045 nan 4.420 nan 0.000 0.222 235 P C 0.056 177.168 177.300 -0.313 0.000 1.153 235 P CA 0.739 63.517 63.100 -0.537 0.000 0.798 235 P CB 0.129 31.725 31.700 -0.173 0.000 0.796 236 N N -1.699 116.844 118.700 -0.261 0.000 2.745 236 N HA 0.349 5.090 4.740 0.002 0.000 0.256 236 N C -1.947 173.456 175.510 -0.179 0.000 1.268 236 N CA -0.382 52.562 53.050 -0.177 0.000 0.887 236 N CB 1.294 39.703 38.487 -0.129 0.000 1.575 236 N HN -0.272 nan 8.380 nan 0.000 0.496 237 V N 0.197 119.999 119.914 -0.187 0.000 3.256 237 V HA -0.031 4.090 4.120 0.002 0.000 0.469 237 V C -0.735 175.148 176.094 -0.350 0.000 0.682 237 V CA -0.016 62.164 62.300 -0.200 0.000 2.010 237 V CB -1.323 30.456 31.823 -0.073 0.000 2.471 237 V HN 0.831 nan 8.190 nan 0.000 0.498 238 S N 1.928 117.252 115.700 -0.627 0.000 2.732 238 S HA 0.944 5.415 4.470 0.002 0.000 0.293 238 S C -0.610 173.619 174.600 -0.618 0.000 1.159 238 S CA -0.289 57.440 58.200 -0.785 0.000 0.847 238 S CB 2.528 64.897 63.200 -1.384 0.000 1.169 238 S HN 1.913 nan 8.310 nan 0.000 0.501 239 V N 1.162 120.876 119.914 -0.333 0.000 2.851 239 V HA 0.641 4.763 4.120 0.002 0.000 0.307 239 V C -1.442 174.671 176.094 0.032 0.000 1.129 239 V CA -0.456 61.724 62.300 -0.201 0.000 0.932 239 V CB 1.798 33.248 31.823 -0.621 0.000 1.024 239 V HN 0.693 nan 8.190 nan 0.000 0.426 240 V N 4.995 124.984 119.914 0.124 0.000 2.481 240 V HA 0.514 4.635 4.120 0.002 0.000 0.286 240 V C -0.505 175.596 176.094 0.012 0.000 1.042 240 V CA -0.204 62.177 62.300 0.134 0.000 0.928 240 V CB 1.822 33.782 31.823 0.228 0.000 0.986 240 V HN 0.979 nan 8.190 nan 0.000 0.462 241 D N 4.115 124.532 120.400 0.028 0.000 2.454 241 D HA 0.406 5.047 4.640 0.002 0.000 0.247 241 D C -1.024 175.309 176.300 0.055 0.000 1.129 241 D CA -0.334 53.661 54.000 -0.008 0.000 0.877 241 D CB 1.361 42.137 40.800 -0.040 0.000 1.082 241 D HN 0.321 nan 8.370 nan 0.000 0.537 242 L N 4.169 125.459 121.223 0.112 0.000 2.317 242 L HA 0.648 4.989 4.340 0.002 0.000 0.281 242 L C -1.417 175.502 176.870 0.082 0.000 1.024 242 L CA -0.603 54.317 54.840 0.133 0.000 0.810 242 L CB 1.810 44.032 42.059 0.272 0.000 1.240 242 L HN 0.184 nan 8.230 nan 0.000 0.427 243 V N 5.471 125.415 119.914 0.051 0.000 2.380 243 V HA 0.874 4.995 4.120 0.002 0.000 0.286 243 V C -0.064 176.049 176.094 0.031 0.000 1.015 243 V CA -0.076 62.242 62.300 0.030 0.000 0.834 243 V CB 0.886 32.716 31.823 0.012 0.000 1.009 243 V HN 1.023 nan 8.190 nan 0.000 0.428 244 A N 4.016 126.857 122.820 0.036 0.000 2.430 244 A HA 0.897 5.218 4.320 0.002 0.000 0.300 244 A C -0.668 176.930 177.584 0.023 0.000 1.124 244 A CA -0.706 51.353 52.037 0.036 0.000 0.766 244 A CB 1.694 20.730 19.000 0.060 0.000 1.328 244 A HN 0.643 nan 8.150 nan 0.000 0.424 245 E N 0.935 121.150 120.200 0.026 0.000 2.129 245 E HA 0.416 4.767 4.350 0.002 0.000 0.268 245 E C -1.150 175.466 176.600 0.028 0.000 0.900 245 E CA -0.616 55.794 56.400 0.017 0.000 0.755 245 E CB 1.380 31.089 29.700 0.016 0.000 1.117 245 E HN 0.387 nan 8.360 nan 0.000 0.410 246 L N 2.033 123.264 121.223 0.014 0.000 2.439 246 L HA 0.176 4.517 4.340 0.002 0.000 0.259 246 L C 1.738 178.625 176.870 0.028 0.000 1.129 246 L CA 0.345 55.203 54.840 0.031 0.000 0.803 246 L CB 0.328 42.391 42.059 0.006 0.000 1.161 246 L HN 0.636 nan 8.230 nan 0.000 0.462 247 E N 0.126 120.351 120.200 0.042 0.000 2.072 247 E HA -0.078 4.273 4.350 0.002 0.000 0.190 247 E C -0.082 176.536 176.600 0.030 0.000 0.982 247 E CA 0.962 57.379 56.400 0.029 0.000 0.803 247 E CB 0.417 30.128 29.700 0.017 0.000 0.755 247 E HN 0.460 nan 8.360 nan 0.000 0.453 248 K N 0.654 121.085 120.400 0.051 0.000 2.123 248 K HA 0.206 4.527 4.320 0.002 0.000 0.248 248 K C -0.968 175.636 176.600 0.008 0.000 0.969 248 K CA -0.486 55.830 56.287 0.049 0.000 0.882 248 K CB 1.444 34.008 32.500 0.107 0.000 1.080 248 K HN -0.139 nan 8.250 nan 0.000 0.441 249 E N 1.363 121.563 120.200 0.000 0.000 2.089 249 E HA 0.152 4.503 4.350 0.002 0.000 0.284 249 E C -0.305 176.268 176.600 -0.046 0.000 1.023 249 E CA -0.562 55.822 56.400 -0.026 0.000 0.819 249 E CB 0.713 30.405 29.700 -0.013 0.000 1.076 249 E HN 0.382 nan 8.360 nan 0.000 0.396 250 V N 0.092 119.941 119.914 -0.108 0.000 3.302 250 V HA 0.811 4.933 4.120 0.002 0.000 0.304 250 V C 0.260 176.288 176.094 -0.111 0.000 1.209 250 V CA -0.602 61.609 62.300 -0.150 0.000 1.032 250 V CB 1.716 33.304 31.823 -0.391 0.000 1.219 250 V HN 0.701 nan 8.190 nan 0.000 0.469 251 T N -3.663 110.827 114.554 -0.107 0.000 2.831 251 T HA 0.573 4.924 4.350 0.002 0.000 0.287 251 T C 0.654 175.309 174.700 -0.074 0.000 1.070 251 T CA 0.043 62.104 62.100 -0.066 0.000 1.010 251 T CB 1.308 70.157 68.868 -0.030 0.000 1.264 251 T HN 0.530 nan 8.240 nan 0.000 0.532 252 V N 1.129 121.017 119.914 -0.043 0.000 2.307 252 V HA -0.101 4.021 4.120 0.002 0.000 0.245 252 V C 2.673 178.768 176.094 0.001 0.000 1.045 252 V CA 2.213 64.497 62.300 -0.027 0.000 1.024 252 V CB -1.101 30.715 31.823 -0.011 0.000 0.651 252 V HN 0.920 nan 8.190 nan 0.000 0.449 253 E N 0.092 120.299 120.200 0.012 0.000 2.085 253 E HA -0.217 4.134 4.350 0.002 0.000 0.194 253 E C 2.160 178.784 176.600 0.041 0.000 0.994 253 E CA 1.403 57.822 56.400 0.033 0.000 0.801 253 E CB -0.292 29.424 29.700 0.026 0.000 0.743 253 E HN 0.624 nan 8.360 nan 0.000 0.453 254 E N 0.198 120.412 120.200 0.024 0.000 2.033 254 E HA -0.201 4.150 4.350 0.002 0.000 0.199 254 E C 2.153 178.830 176.600 0.128 0.000 1.011 254 E CA 1.651 58.090 56.400 0.065 0.000 0.815 254 E CB -0.116 29.587 29.700 0.004 0.000 0.755 254 E HN 0.099 nan 8.360 nan 0.000 0.451 255 V N 1.577 121.481 119.914 -0.016 0.000 2.261 255 V HA -0.296 3.825 4.120 0.002 0.000 0.246 255 V C 1.864 178.051 176.094 0.154 0.000 1.047 255 V CA 2.087 64.405 62.300 0.029 0.000 1.015 255 V CB -0.700 31.065 31.823 -0.097 0.000 0.642 255 V HN 0.303 nan 8.190 nan 0.000 0.446 256 N N 0.008 118.779 118.700 0.119 0.000 2.205 256 N HA -0.168 4.573 4.740 0.002 0.000 0.186 256 N C 1.908 177.451 175.510 0.055 0.000 1.015 256 N CA 1.118 54.280 53.050 0.186 0.000 0.862 256 N CB -0.252 38.371 38.487 0.225 0.000 0.986 256 N HN 0.512 nan 8.380 nan 0.000 0.429 257 A N 1.264 124.108 122.820 0.040 0.000 1.877 257 A HA -0.058 4.264 4.320 0.002 0.000 0.216 257 A C 2.345 179.909 177.584 -0.034 0.000 1.186 257 A CA 1.728 53.749 52.037 -0.027 0.000 0.620 257 A CB -0.896 18.117 19.000 0.022 0.000 0.822 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 A N -0.213 122.652 122.820 0.074 0.000 1.877 258 A HA -0.063 4.258 4.320 0.002 0.000 0.216 258 A C 2.190 179.797 177.584 0.038 0.000 1.186 258 A CA 1.598 53.672 52.037 0.060 0.000 0.620 258 A CB -0.680 18.400 19.000 0.133 0.000 0.822 258 A HN 0.483 nan 8.150 nan 0.000 0.443 259 L N -0.676 120.598 121.223 0.086 0.000 2.056 259 L HA -0.187 4.154 4.340 0.002 0.000 0.207 259 L C 2.616 179.481 176.870 -0.008 0.000 1.078 259 L CA 1.928 56.830 54.840 0.103 0.000 0.749 259 L CB -0.479 41.703 42.059 0.206 0.000 0.901 259 L HN 0.475 nan 8.230 nan 0.000 0.433 260 K N 0.621 120.846 120.400 -0.292 0.000 2.026 260 K HA -0.202 4.119 4.320 0.002 0.000 0.208 260 K C 2.193 178.650 176.600 -0.238 0.000 1.048 260 K CA 1.436 57.361 56.287 -0.602 0.000 0.929 260 K CB -0.141 31.696 32.500 -1.105 0.000 0.713 260 K HN 0.244 nan 8.250 nan 0.000 0.439 261 A N 1.155 123.878 122.820 -0.163 0.000 1.883 261 A HA -0.160 4.162 4.320 0.002 0.000 0.217 261 A C 2.389 179.945 177.584 -0.047 0.000 1.186 261 A CA 2.134 54.118 52.037 -0.088 0.000 0.624 261 A CB -1.065 17.895 19.000 -0.066 0.000 0.822 261 A HN 0.524 nan 8.150 nan 0.000 0.444 262 A N -0.259 122.546 122.820 -0.026 0.000 1.908 262 A HA 0.106 4.427 4.320 0.002 0.000 0.218 262 A C 2.501 180.095 177.584 0.016 0.000 1.181 262 A CA 2.320 54.359 52.037 0.003 0.000 0.627 262 A CB -1.040 17.979 19.000 0.030 0.000 0.818 262 A HN 1.163 nan 8.150 nan 0.000 0.445 263 A N -0.471 122.364 122.820 0.026 0.000 1.969 263 A HA -0.115 4.206 4.320 0.002 0.000 0.218 263 A C 1.827 179.429 177.584 0.029 0.000 1.169 263 A CA 1.560 53.627 52.037 0.049 0.000 0.635 263 A CB -0.390 18.669 19.000 0.099 0.000 0.810 263 A HN 0.646 nan 8.150 nan 0.000 0.445 264 E N -1.150 119.052 120.200 0.003 0.000 2.442 264 E HA 0.162 4.514 4.350 0.002 0.000 0.195 264 E C 1.440 178.039 176.600 -0.001 0.000 1.030 264 E CA 0.314 56.714 56.400 0.000 0.000 0.869 264 E CB 0.198 29.887 29.700 -0.018 0.000 0.857 264 E HN 0.592 nan 8.360 nan 0.000 0.505 265 G N 0.570 109.369 108.800 -0.003 0.000 2.581 265 G HA2 -0.061 3.901 3.960 0.002 0.000 0.194 265 G HA3 -0.061 3.901 3.960 0.002 0.000 0.194 265 G C 0.854 175.755 174.900 0.002 0.000 1.814 265 G CA 0.251 45.349 45.100 -0.003 0.000 0.745 265 G HN 0.157 nan 8.290 nan 0.000 0.802 266 E N 0.026 120.225 120.200 -0.001 0.000 2.160 266 E HA -0.228 4.123 4.350 0.002 0.000 0.237 266 E C 1.182 177.786 176.600 0.007 0.000 1.069 266 E CA 1.758 58.158 56.400 0.001 0.000 0.950 266 E CB -0.477 29.222 29.700 -0.001 0.000 0.832 266 E HN 0.249 nan 8.360 nan 0.000 0.496 267 L N 1.048 122.280 121.223 0.016 0.000 3.036 267 L HA 0.220 4.561 4.340 0.002 0.000 0.237 267 L C 0.359 177.244 176.870 0.025 0.000 1.319 267 L CA -0.359 54.494 54.840 0.021 0.000 1.112 267 L CB 0.080 42.160 42.059 0.035 0.000 1.480 267 L HN 0.058 nan 8.230 nan 0.000 0.506 268 K N 0.608 121.019 120.400 0.019 0.000 2.448 268 K HA 0.216 4.537 4.320 0.002 0.000 0.278 268 K C 1.295 177.906 176.600 0.019 0.000 1.009 268 K CA 1.034 57.335 56.287 0.022 0.000 0.995 268 K CB 0.548 33.058 32.500 0.017 0.000 0.917 268 K HN 0.357 nan 8.250 nan 0.000 0.481 269 G N 3.230 112.043 108.800 0.023 0.000 2.267 269 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 269 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 269 G C 0.541 175.450 174.900 0.015 0.000 0.998 269 G CA 0.479 45.588 45.100 0.014 0.000 0.620 269 G HN 0.572 nan 8.290 nan 0.000 0.529 270 I N -0.510 120.074 120.570 0.023 0.000 3.132 270 I HA 0.490 4.661 4.170 0.002 0.000 0.255 270 I C 0.884 177.033 176.117 0.053 0.000 1.118 270 I CA 0.248 61.565 61.300 0.027 0.000 1.463 270 I CB 0.075 38.082 38.000 0.012 0.000 1.356 270 I HN 0.249 nan 8.210 nan 0.000 0.463 271 L N 0.819 122.081 121.223 0.065 0.000 2.309 271 L HA 0.806 5.148 4.340 0.002 0.000 0.282 271 L C -0.314 176.613 176.870 0.096 0.000 1.036 271 L CA -0.265 54.631 54.840 0.093 0.000 0.806 271 L CB 1.042 43.165 42.059 0.107 0.000 1.220 271 L HN 0.152 nan 8.230 nan 0.000 0.429 272 A N 3.954 126.840 122.820 0.110 0.000 2.386 272 A HA 0.702 5.024 4.320 0.002 0.000 0.308 272 A C -1.986 175.706 177.584 0.180 0.000 1.128 272 A CA -0.457 51.659 52.037 0.132 0.000 0.789 272 A CB 1.117 20.188 19.000 0.118 0.000 1.325 272 A HN 0.724 nan 8.150 nan 0.000 0.437 273 Y N 0.467 120.801 120.300 0.055 0.000 2.354 273 Y HA 0.592 5.143 4.550 0.001 0.000 0.330 273 Y C -0.275 175.670 175.900 0.074 0.000 1.011 273 Y CA -0.254 57.876 58.100 0.049 0.000 1.099 273 Y CB 1.900 40.382 38.460 0.036 0.000 1.179 273 Y HN 0.705 nan 8.280 nan 0.000 0.442 274 S N 4.134 119.637 115.700 -0.328 0.000 2.500 274 S HA 0.426 4.897 4.470 0.002 0.000 0.301 274 S C -0.358 174.068 174.600 -0.291 0.000 1.092 274 S CA -0.539 57.565 58.200 -0.160 0.000 1.030 274 S CB 1.140 64.388 63.200 0.080 0.000 1.031 274 S HN 0.868 nan 8.310 nan 0.000 0.483 275 E N 1.905 122.026 120.200 -0.132 0.000 2.624 275 E HA 0.187 4.538 4.350 0.002 0.000 0.210 275 E C -0.737 175.853 176.600 -0.016 0.000 0.997 275 E CA -0.070 56.284 56.400 -0.077 0.000 0.999 275 E CB 0.783 30.494 29.700 0.019 0.000 1.040 275 E HN 0.516 nan 8.360 nan 0.000 0.469 276 E N 2.192 122.388 120.200 -0.006 0.000 2.191 276 E HA 0.163 4.514 4.350 0.002 0.000 0.278 276 E C -2.359 174.252 176.600 0.019 0.000 0.972 276 E CA -2.656 53.742 56.400 -0.005 0.000 0.804 276 E CB 1.044 30.726 29.700 -0.031 0.000 1.110 276 E HN -0.145 nan 8.360 nan 0.000 0.394 277 P HA 0.122 nan 4.420 nan 0.000 0.231 277 P C -0.726 176.585 177.300 0.018 0.000 1.811 277 P CA 0.103 63.227 63.100 0.040 0.000 1.051 277 P CB -0.153 31.561 31.700 0.024 0.000 1.951 278 L N 2.021 123.252 121.223 0.014 0.000 2.431 278 L HA 0.565 4.906 4.340 0.002 0.000 0.260 278 L C 1.079 177.897 176.870 -0.087 0.000 1.098 278 L CA -1.180 53.585 54.840 -0.125 0.000 0.800 278 L CB 1.297 43.139 42.059 -0.360 0.000 1.210 278 L HN 0.055 nan 8.230 nan 0.000 0.465 279 V N -2.794 116.973 119.914 -0.244 0.000 3.103 279 V HA 0.371 4.492 4.120 0.002 0.000 0.318 279 V C 0.995 176.773 176.094 -0.528 0.000 1.114 279 V CA -0.058 62.118 62.300 -0.207 0.000 1.020 279 V CB 1.390 33.166 31.823 -0.079 0.000 1.085 279 V HN 0.933 nan 8.190 nan 0.000 0.446 280 S N 0.836 116.280 115.700 -0.426 0.000 2.372 280 S HA -0.318 4.153 4.470 0.002 0.000 0.227 280 S C 1.852 176.305 174.600 -0.246 0.000 1.044 280 S CA 2.067 60.057 58.200 -0.350 0.000 1.050 280 S CB -0.857 62.363 63.200 0.033 0.000 0.901 280 S HN 0.893 nan 8.310 nan 0.000 0.447 281 R N 1.793 122.171 120.500 -0.203 0.000 2.154 281 R HA -0.081 4.260 4.340 0.002 0.000 0.248 281 R C 1.606 177.762 176.300 -0.240 0.000 1.155 281 R CA 1.922 57.913 56.100 -0.182 0.000 0.979 281 R CB -0.808 29.402 30.300 -0.150 0.000 0.869 281 R HN 0.575 nan 8.270 nan 0.000 0.452 282 D N -1.460 118.711 120.400 -0.381 0.000 2.312 282 D HA -0.140 4.501 4.640 0.002 0.000 0.211 282 D C 0.737 176.666 176.300 -0.619 0.000 0.964 282 D CA 1.022 54.707 54.000 -0.525 0.000 0.877 282 D CB 0.031 40.408 40.800 -0.705 0.000 0.924 282 D HN 0.359 nan 8.370 nan 0.000 0.515 283 Y N 0.147 120.250 120.300 -0.328 0.000 2.457 283 Y HA 0.109 4.661 4.550 0.003 0.000 0.263 283 Y C 0.682 176.509 175.900 -0.122 0.000 1.164 283 Y CA -0.615 57.341 58.100 -0.240 0.000 1.274 283 Y CB -0.200 38.071 38.460 -0.316 0.000 1.097 283 Y HN -0.218 nan 8.280 nan 0.000 0.523 284 N N 1.059 119.745 118.700 -0.024 0.000 2.416 284 N HA 0.285 5.026 4.740 0.002 0.000 0.271 284 N C 0.897 176.444 175.510 0.062 0.000 1.245 284 N CA 1.359 54.412 53.050 0.004 0.000 0.940 284 N CB 0.177 38.613 38.487 -0.084 0.000 1.175 284 N HN 0.513 nan 8.380 nan 0.000 0.483 285 G N 1.357 110.252 108.800 0.159 0.000 2.229 285 G HA2 -0.213 3.748 3.960 0.002 0.000 0.189 285 G HA3 -0.213 3.748 3.960 0.002 0.000 0.189 285 G C 0.125 175.058 174.900 0.055 0.000 1.000 285 G CA 0.039 45.224 45.100 0.141 0.000 0.663 285 G HN 0.752 nan 8.290 nan 0.000 0.493 286 S N 0.949 116.690 115.700 0.068 0.000 2.533 286 S HA 0.461 4.933 4.470 0.002 0.000 0.282 286 S C 1.855 176.448 174.600 -0.011 0.000 1.304 286 S CA 1.267 59.495 58.200 0.046 0.000 1.063 286 S CB 1.003 64.291 63.200 0.147 0.000 0.881 286 S HN 1.121 nan 8.310 nan 0.000 0.493 287 T N 2.142 116.618 114.554 -0.130 0.000 3.057 287 T HA 0.114 4.465 4.350 0.002 0.000 0.254 287 T C 0.993 175.622 174.700 -0.118 0.000 1.094 287 T CA 0.502 62.419 62.100 -0.304 0.000 1.088 287 T CB -0.727 67.732 68.868 -0.681 0.000 0.934 287 T HN 0.560 nan 8.240 nan 0.000 0.497 288 V N 0.103 120.002 119.914 -0.025 0.000 3.766 288 V HA 0.393 4.514 4.120 0.002 0.000 0.286 288 V C 1.393 177.528 176.094 0.068 0.000 1.055 288 V CA -0.057 62.258 62.300 0.026 0.000 1.060 288 V CB 0.315 32.170 31.823 0.055 0.000 1.210 288 V HN 0.252 nan 8.190 nan 0.000 0.457 289 S N -0.825 114.920 115.700 0.075 0.000 2.497 289 S HA 0.247 4.718 4.470 0.002 0.000 0.221 289 S C 0.755 175.427 174.600 0.120 0.000 1.037 289 S CA 0.738 58.994 58.200 0.095 0.000 0.920 289 S CB 0.273 63.504 63.200 0.052 0.000 0.800 289 S HN 0.933 nan 8.310 nan 0.000 0.505 290 S N 0.994 116.764 115.700 0.117 0.000 2.603 290 S HA 0.487 4.958 4.470 0.002 0.000 0.274 290 S C -1.410 173.242 174.600 0.087 0.000 1.168 290 S CA -0.454 57.823 58.200 0.129 0.000 0.963 290 S CB 1.489 64.797 63.200 0.181 0.000 1.078 290 S HN 0.084 nan 8.310 nan 0.000 0.477 291 T N 5.533 120.113 114.554 0.044 0.000 2.815 291 T HA 0.427 4.778 4.350 0.002 0.000 0.289 291 T C -0.075 174.600 174.700 -0.041 0.000 1.000 291 T CA -0.535 61.578 62.100 0.022 0.000 0.958 291 T CB 0.401 69.270 68.868 0.001 0.000 0.944 291 T HN 0.546 nan 8.240 nan 0.000 0.442 292 I N 2.974 123.500 120.570 -0.074 0.000 2.517 292 I HA 0.083 4.254 4.170 0.002 0.000 0.285 292 I C 0.753 176.755 176.117 -0.193 0.000 1.106 292 I CA -0.127 61.058 61.300 -0.193 0.000 1.402 292 I CB 0.117 38.033 38.000 -0.139 0.000 1.399 292 I HN 0.702 nan 8.210 nan 0.000 0.535 293 D N 5.515 125.800 120.400 -0.191 0.000 2.470 293 D HA 0.330 4.972 4.640 0.002 0.000 0.226 293 D C 1.231 177.430 176.300 -0.169 0.000 1.196 293 D CA -0.052 53.898 54.000 -0.083 0.000 0.979 293 D CB 0.836 41.569 40.800 -0.111 0.000 1.059 293 D HN 0.638 nan 8.370 nan 0.000 0.515 294 A N 3.647 126.299 122.820 -0.280 0.000 2.024 294 A HA -0.145 4.177 4.320 0.002 0.000 0.220 294 A C 1.992 179.510 177.584 -0.111 0.000 1.164 294 A CA 0.842 52.715 52.037 -0.272 0.000 0.643 294 A CB -0.413 18.251 19.000 -0.561 0.000 0.806 294 A HN 0.686 nan 8.150 nan 0.000 0.451 295 L N -0.495 120.682 121.223 -0.076 0.000 2.465 295 L HA -0.049 4.292 4.340 0.002 0.000 0.224 295 L C 1.730 178.581 176.870 -0.031 0.000 1.145 295 L CA 0.929 55.751 54.840 -0.030 0.000 0.834 295 L CB -0.089 41.968 42.059 -0.003 0.000 0.944 295 L HN 0.288 nan 8.230 nan 0.000 0.451 296 S N -1.923 113.743 115.700 -0.057 0.000 2.539 296 S HA 0.063 4.534 4.470 0.002 0.000 0.221 296 S C 0.808 175.365 174.600 -0.072 0.000 0.987 296 S CA -0.212 57.948 58.200 -0.067 0.000 0.929 296 S CB 0.300 63.440 63.200 -0.100 0.000 0.832 296 S HN 0.265 nan 8.310 nan 0.000 0.492 297 T N 2.980 117.494 114.554 -0.067 0.000 2.928 297 T HA 0.309 4.660 4.350 0.002 0.000 0.305 297 T C -0.306 174.368 174.700 -0.043 0.000 1.035 297 T CA 0.702 62.767 62.100 -0.057 0.000 1.145 297 T CB 0.352 69.200 68.868 -0.033 0.000 0.963 297 T HN 0.255 nan 8.240 nan 0.000 0.545 298 M N 2.839 122.412 119.600 -0.044 0.000 2.470 298 M HA 0.604 5.085 4.480 0.002 0.000 0.285 298 M C -2.018 174.257 176.300 -0.041 0.000 1.213 298 M CA -0.734 54.543 55.300 -0.038 0.000 0.901 298 M CB 2.000 34.579 32.600 -0.035 0.000 1.718 298 M HN 0.368 nan 8.290 nan 0.000 0.469 299 V N 4.385 124.276 119.914 -0.039 0.000 2.760 299 V HA 0.600 4.721 4.120 0.002 0.000 0.309 299 V C -0.972 175.101 176.094 -0.034 0.000 1.077 299 V CA -0.594 61.679 62.300 -0.045 0.000 0.910 299 V CB 2.207 33.995 31.823 -0.057 0.000 1.008 299 V HN 0.754 nan 8.190 nan 0.000 0.424 300 I N 2.879 123.431 120.570 -0.031 0.000 2.465 300 I HA 0.519 4.690 4.170 0.002 0.000 0.291 300 I C 0.411 176.514 176.117 -0.024 0.000 1.014 300 I CA -0.291 60.995 61.300 -0.023 0.000 1.093 300 I CB 1.880 39.869 38.000 -0.018 0.000 1.267 300 I HN 0.676 nan 8.210 nan 0.000 0.431 301 D N 3.948 124.336 120.400 -0.020 0.000 2.614 301 D HA -0.227 4.414 4.640 0.002 0.000 0.182 301 D C 1.195 177.481 176.300 -0.024 0.000 1.067 301 D CA 2.247 56.236 54.000 -0.019 0.000 1.053 301 D CB -0.803 39.988 40.800 -0.015 0.000 1.117 301 D HN 1.131 nan 8.370 nan 0.000 0.438 302 G N -1.449 107.330 108.800 -0.034 0.000 2.194 302 G HA2 -0.348 3.613 3.960 0.002 0.000 0.236 302 G HA3 -0.348 3.613 3.960 0.002 0.000 0.236 302 G C 1.080 175.947 174.900 -0.055 0.000 0.987 302 G CA 0.856 45.928 45.100 -0.047 0.000 0.635 302 G HN 0.373 nan 8.290 nan 0.000 0.520 303 K N -0.828 119.548 120.400 -0.040 0.000 2.350 303 K HA 0.368 4.689 4.320 0.002 0.000 0.196 303 K C 1.108 177.688 176.600 -0.033 0.000 1.084 303 K CA 0.147 56.413 56.287 -0.034 0.000 0.967 303 K CB 0.336 32.825 32.500 -0.017 0.000 0.950 303 K HN 0.496 nan 8.250 nan 0.000 0.512 304 M N 1.886 121.467 119.600 -0.031 0.000 2.129 304 M HA 0.209 4.691 4.480 0.002 0.000 0.348 304 M C -1.019 175.260 176.300 -0.035 0.000 1.116 304 M CA -0.393 54.892 55.300 -0.024 0.000 1.022 304 M CB 1.441 34.032 32.600 -0.016 0.000 1.599 304 M HN -0.228 nan 8.290 nan 0.000 0.449 305 V N 5.515 125.411 119.914 -0.030 0.000 2.815 305 V HA 0.670 4.791 4.120 0.002 0.000 0.314 305 V C -1.357 174.730 176.094 -0.012 0.000 1.064 305 V CA -0.579 61.700 62.300 -0.035 0.000 0.952 305 V CB 2.191 33.981 31.823 -0.054 0.000 1.020 305 V HN 0.924 nan 8.190 nan 0.000 0.439 306 K N 4.502 124.889 120.400 -0.021 0.000 2.541 306 K HA 0.740 5.061 4.320 0.002 0.000 0.250 306 K C -2.187 174.390 176.600 -0.040 0.000 0.950 306 K CA -0.510 55.765 56.287 -0.019 0.000 0.805 306 K CB 2.072 34.553 32.500 -0.031 0.000 1.166 306 K HN 0.554 nan 8.250 nan 0.000 0.430 307 V N 3.577 123.468 119.914 -0.040 0.000 2.735 307 V HA 0.515 4.636 4.120 0.002 0.000 0.310 307 V C -0.771 175.202 176.094 -0.201 0.000 1.061 307 V CA -0.929 61.294 62.300 -0.129 0.000 0.913 307 V CB 2.010 33.753 31.823 -0.134 0.000 1.005 307 V HN 0.547 nan 8.190 nan 0.000 0.428 308 V N 2.341 122.077 119.914 -0.296 0.000 2.604 308 V HA 0.721 4.842 4.120 0.002 0.000 0.305 308 V C -0.266 175.541 176.094 -0.478 0.000 1.043 308 V CA -0.258 61.830 62.300 -0.353 0.000 0.888 308 V CB 2.061 33.677 31.823 -0.345 0.000 0.995 308 V HN 0.881 nan 8.190 nan 0.000 0.429 309 S N 3.446 118.867 115.700 -0.466 0.000 2.619 309 S HA 0.608 5.079 4.470 0.002 0.000 0.280 309 S C -1.450 172.986 174.600 -0.272 0.000 1.150 309 S CA -0.586 57.380 58.200 -0.390 0.000 0.978 309 S CB 0.773 63.763 63.200 -0.350 0.000 1.041 309 S HN 0.549 nan 8.310 nan 0.000 0.485 310 W N 4.373 125.535 121.300 -0.230 0.000 2.251 310 W HA 0.560 5.222 4.660 0.003 0.000 0.329 310 W C -0.379 176.092 176.519 -0.081 0.000 1.234 310 W CA -0.391 56.763 57.345 -0.319 0.000 1.228 310 W CB 0.689 29.558 29.460 -0.985 0.000 1.135 310 W HN 0.662 nan 8.180 nan 0.000 0.576 311 Y N 0.020 120.371 120.300 0.085 0.000 2.399 311 Y HA 0.246 4.796 4.550 0.001 0.000 0.327 311 Y C -0.997 174.949 175.900 0.077 0.000 1.111 311 Y CA -2.087 56.053 58.100 0.067 0.000 1.047 311 Y CB 0.657 39.160 38.460 0.073 0.000 1.259 311 Y HN 0.338 nan 8.280 nan 0.000 0.434 312 D N 4.496 124.990 120.400 0.155 0.000 2.359 312 D HA 0.004 4.645 4.640 0.002 0.000 0.250 312 D C 0.740 177.148 176.300 0.180 0.000 1.264 312 D CA 0.191 54.250 54.000 0.097 0.000 0.911 312 D CB 0.585 41.475 40.800 0.149 0.000 1.056 312 D HN 0.867 nan 8.370 nan 0.000 0.499 313 N N 3.607 122.355 118.700 0.080 0.000 2.258 313 N HA -0.221 4.520 4.740 0.002 0.000 0.187 313 N C 0.830 176.490 175.510 0.251 0.000 1.012 313 N CA 1.135 54.333 53.050 0.246 0.000 0.870 313 N CB 0.041 38.594 38.487 0.109 0.000 0.977 313 N HN 0.576 nan 8.380 nan 0.000 0.434 314 E N 0.105 120.430 120.200 0.208 0.000 2.057 314 E HA 0.019 4.371 4.350 0.002 0.000 0.190 314 E C 1.706 178.431 176.600 0.209 0.000 0.969 314 E CA 1.133 57.663 56.400 0.216 0.000 0.812 314 E CB 0.026 29.864 29.700 0.230 0.000 0.777 314 E HN 0.340 nan 8.360 nan 0.000 0.455 315 T N 0.386 115.049 114.554 0.183 0.000 2.812 315 T HA -0.061 4.290 4.350 0.002 0.000 0.264 315 T C 1.878 176.715 174.700 0.229 0.000 1.042 315 T CA 1.065 63.260 62.100 0.159 0.000 1.140 315 T CB -0.444 68.484 68.868 0.100 0.000 0.870 315 T HN 0.293 nan 8.240 nan 0.000 0.445 316 G N 0.174 109.098 108.800 0.206 0.000 2.433 316 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 316 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 316 G C 1.372 176.390 174.900 0.198 0.000 1.186 316 G CA 0.674 45.883 45.100 0.182 0.000 0.779 316 G HN 0.481 nan 8.290 nan 0.000 0.543 317 Y N 1.933 122.316 120.300 0.138 0.000 2.128 317 Y HA -0.168 4.383 4.550 0.003 0.000 0.284 317 Y C 3.172 179.122 175.900 0.083 0.000 1.154 317 Y CA 2.038 60.200 58.100 0.104 0.000 1.149 317 Y CB -0.238 38.290 38.460 0.114 0.000 0.976 317 Y HN 0.225 nan 8.280 nan 0.000 0.505 318 S N -0.983 114.809 115.700 0.154 0.000 2.419 318 S HA -0.183 4.289 4.470 0.002 0.000 0.233 318 S C 1.683 176.236 174.600 -0.080 0.000 1.016 318 S CA 1.012 59.228 58.200 0.027 0.000 0.974 318 S CB -0.440 62.790 63.200 0.050 0.000 0.786 318 S HN 0.595 nan 8.310 nan 0.000 0.492 319 H N 0.409 119.441 119.070 -0.062 0.000 2.502 319 H HA 0.168 4.725 4.556 0.001 0.000 0.283 319 H C 1.993 177.258 175.328 -0.105 0.000 1.015 319 H CA 0.623 56.630 56.048 -0.068 0.000 1.298 319 H CB 0.271 30.011 29.762 -0.037 0.000 1.411 319 H HN 0.141 nan 8.280 nan 0.000 0.556 320 R N 0.375 120.835 120.500 -0.067 0.000 2.062 320 R HA -0.044 4.297 4.340 0.002 0.000 0.226 320 R C 2.463 178.632 176.300 -0.219 0.000 1.125 320 R CA 0.411 56.411 56.100 -0.167 0.000 0.966 320 R CB -0.869 29.263 30.300 -0.279 0.000 0.861 320 R HN 0.125 nan 8.270 nan 0.000 0.433 321 V N 0.927 120.667 119.914 -0.290 0.000 2.392 321 V HA -0.202 3.920 4.120 0.002 0.000 0.249 321 V C 2.503 178.511 176.094 -0.144 0.000 1.059 321 V CA 1.585 63.751 62.300 -0.223 0.000 1.051 321 V CB -0.492 31.222 31.823 -0.181 0.000 0.658 321 V HN 0.016 nan 8.190 nan 0.000 0.455 322 V N 0.052 119.883 119.914 -0.139 0.000 2.427 322 V HA -0.199 3.922 4.120 0.002 0.000 0.248 322 V C 2.201 178.244 176.094 -0.084 0.000 1.051 322 V CA 1.991 64.218 62.300 -0.121 0.000 1.048 322 V CB -0.628 31.092 31.823 -0.172 0.000 0.666 322 V HN 0.563 nan 8.190 nan 0.000 0.456 323 D N -0.156 120.201 120.400 -0.072 0.000 2.149 323 D HA -0.099 4.542 4.640 0.002 0.000 0.201 323 D C 1.956 178.232 176.300 -0.041 0.000 0.972 323 D CA 0.840 54.816 54.000 -0.040 0.000 0.835 323 D CB -0.129 40.648 40.800 -0.039 0.000 0.966 323 D HN 0.324 nan 8.370 nan 0.000 0.476 324 L N 1.190 122.360 121.223 -0.089 0.000 2.056 324 L HA -0.012 4.329 4.340 0.002 0.000 0.207 324 L C 2.115 178.946 176.870 -0.065 0.000 1.078 324 L CA 1.521 56.302 54.840 -0.098 0.000 0.749 324 L CB -0.783 41.190 42.059 -0.144 0.000 0.901 324 L HN -0.045 nan 8.230 nan 0.000 0.433 325 A N -0.943 121.831 122.820 -0.076 0.000 2.067 325 A HA 0.013 4.334 4.320 0.002 0.000 0.219 325 A C 2.322 179.878 177.584 -0.047 0.000 1.158 325 A CA 1.489 53.483 52.037 -0.072 0.000 0.661 325 A CB -0.823 18.128 19.000 -0.081 0.000 0.801 325 A HN 0.538 nan 8.150 nan 0.000 0.452 326 A N -2.068 120.739 122.820 -0.021 0.000 1.984 326 A HA 0.136 4.457 4.320 0.002 0.000 0.214 326 A C 1.998 179.597 177.584 0.025 0.000 1.173 326 A CA 1.112 53.145 52.037 -0.005 0.000 0.673 326 A CB -0.557 18.443 19.000 -0.000 0.000 0.830 326 A HN 0.628 nan 8.150 nan 0.000 0.453 327 Y N 0.609 120.855 120.300 -0.090 0.000 2.220 327 Y HA -0.085 4.467 4.550 0.002 0.000 0.291 327 Y C 1.932 177.772 175.900 -0.100 0.000 1.129 327 Y CA 1.548 59.598 58.100 -0.083 0.000 1.161 327 Y CB -0.162 38.236 38.460 -0.102 0.000 0.997 327 Y HN 0.238 nan 8.280 nan 0.000 0.522 328 I N 0.285 120.798 120.570 -0.095 0.000 2.127 328 I HA -0.385 3.786 4.170 0.002 0.000 0.241 328 I C 2.626 178.704 176.117 -0.065 0.000 1.075 328 I CA 1.510 62.685 61.300 -0.209 0.000 1.334 328 I CB -0.852 37.026 38.000 -0.203 0.000 1.040 328 I HN 0.344 nan 8.210 nan 0.000 0.405 329 A N 0.506 123.291 122.820 -0.058 0.000 2.076 329 A HA -0.221 4.100 4.320 0.002 0.000 0.220 329 A C 2.427 179.979 177.584 -0.054 0.000 1.160 329 A CA 2.103 54.118 52.037 -0.036 0.000 0.653 329 A CB -0.693 18.286 19.000 -0.035 0.000 0.801 329 A HN 0.579 nan 8.150 nan 0.000 0.455 330 S N -1.004 114.631 115.700 -0.108 0.000 2.461 330 S HA -0.015 4.456 4.470 0.002 0.000 0.228 330 S C 1.506 176.027 174.600 -0.132 0.000 1.005 330 S CA 0.823 58.949 58.200 -0.124 0.000 0.942 330 S CB -0.108 62.996 63.200 -0.159 0.000 0.776 330 S HN 0.349 nan 8.310 nan 0.000 0.514 331 K N 1.827 122.145 120.400 -0.137 0.000 2.525 331 K HA 0.241 4.562 4.320 0.002 0.000 0.192 331 K C 1.020 177.611 176.600 -0.016 0.000 1.029 331 K CA 0.583 56.832 56.287 -0.063 0.000 1.029 331 K CB -0.885 31.666 32.500 0.087 0.000 0.814 331 K HN 0.657 nan 8.250 nan 0.000 0.503 332 G N 1.865 110.656 108.800 -0.015 0.000 3.295 332 G HA2 -0.194 3.767 3.960 0.002 0.000 0.686 332 G HA3 -0.194 3.767 3.960 0.002 0.000 0.686 332 G C -0.326 174.590 174.900 0.027 0.000 0.958 332 G CA -0.771 44.327 45.100 -0.002 0.000 0.787 332 G HN -0.002 nan 8.290 nan 0.000 0.523 333 L N 0.000 121.239 121.223 0.027 0.000 2.949 333 L HA 0.000 4.341 4.340 0.002 0.000 0.249 333 L CA 0.000 54.870 54.840 0.049 0.000 0.813 333 L CB 0.000 42.078 42.059 0.032 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502