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 3oef_1_X DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTX XXKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPFD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.356 176.300 0.094 0.000 0.893 5 R CA 0.000 56.173 56.100 0.121 0.000 0.921 5 R CB 0.000 30.396 30.300 0.160 0.000 0.687 6 P HA 0.209 nan 4.420 nan 0.000 0.274 6 P C -0.772 176.523 177.300 -0.008 0.000 1.246 6 P CA -0.260 62.792 63.100 -0.080 0.000 0.795 6 P CB 0.668 32.185 31.700 -0.305 0.000 1.006 7 T N 1.430 115.954 114.554 -0.051 0.000 2.794 7 T HA 0.322 4.871 4.350 0.331 0.000 0.296 7 T C -0.022 174.676 174.700 -0.003 0.000 0.949 7 T CA 0.188 62.320 62.100 0.053 0.000 1.101 7 T CB -0.259 68.626 68.868 0.028 0.000 0.905 7 T HN 0.130 nan 8.240 nan 0.000 0.516 8 F N 2.737 122.703 119.950 0.026 0.000 2.403 8 F HA 0.580 5.305 4.527 0.330 0.000 0.326 8 F C 0.138 176.027 175.800 0.150 0.000 1.081 8 F CA -1.068 56.953 58.000 0.034 0.000 1.041 8 F CB 0.948 39.939 39.000 -0.016 0.000 1.234 8 F HN 0.577 nan 8.300 nan 0.000 0.503 9 Y N -0.829 119.571 120.300 0.167 0.000 2.576 9 Y HA 0.847 5.596 4.550 0.331 0.000 0.346 9 Y C -1.212 174.788 175.900 0.166 0.000 1.018 9 Y CA -1.910 56.270 58.100 0.133 0.000 1.050 9 Y CB 1.263 39.769 38.460 0.076 0.000 1.280 9 Y HN 0.534 nan 8.280 nan 0.000 0.474 10 R N 1.875 122.472 120.500 0.161 0.000 2.778 10 R HA 0.612 5.151 4.340 0.331 0.000 0.277 10 R C -1.411 174.958 176.300 0.115 0.000 0.977 10 R CA -1.087 55.063 56.100 0.085 0.000 0.950 10 R CB 2.148 32.521 30.300 0.122 0.000 1.165 10 R HN 0.851 nan 8.270 nan 0.000 0.474 11 Q N 1.204 121.064 119.800 0.099 0.000 2.438 11 Q HA 0.094 4.633 4.340 0.331 0.000 0.272 11 Q C -1.679 174.384 176.000 0.104 0.000 0.994 11 Q CA -0.552 55.314 55.803 0.104 0.000 0.887 11 Q CB 2.392 31.183 28.738 0.089 0.000 1.432 11 Q HN 0.679 nan 8.270 nan 0.000 0.392 12 E N 4.140 124.383 120.200 0.072 0.000 2.180 12 E HA 0.408 4.956 4.350 0.331 0.000 0.283 12 E C -1.332 175.246 176.600 -0.036 0.000 1.061 12 E CA -0.022 56.414 56.400 0.061 0.000 0.861 12 E CB 0.511 30.242 29.700 0.053 0.000 1.056 12 E HN 0.463 nan 8.360 nan 0.000 0.407 13 L N 3.829 124.993 121.223 -0.099 0.000 2.409 13 L HA 0.320 4.859 4.340 0.331 0.000 0.262 13 L C 0.137 176.924 176.870 -0.139 0.000 0.992 13 L CA -0.921 53.721 54.840 -0.331 0.000 0.817 13 L CB 1.808 43.291 42.059 -0.961 0.000 1.350 13 L HN 0.686 nan 8.230 nan 0.000 0.411 14 N N 1.788 120.427 118.700 -0.101 0.000 2.708 14 N HA -0.269 4.669 4.740 0.331 0.000 0.251 14 N C -0.318 175.254 175.510 0.104 0.000 1.017 14 N CA 0.928 53.998 53.050 0.034 0.000 0.742 14 N CB -0.757 37.801 38.487 0.119 0.000 0.943 14 N HN 0.641 nan 8.380 nan 0.000 0.539 15 K N -3.562 116.880 120.400 0.070 0.000 3.423 15 K HA -0.210 4.308 4.320 0.331 0.000 0.306 15 K C -0.181 176.479 176.600 0.101 0.000 1.331 15 K CA 1.485 57.814 56.287 0.070 0.000 0.905 15 K CB -1.805 30.724 32.500 0.048 0.000 1.332 15 K HN 0.689 nan 8.250 nan 0.000 0.473 16 T N -3.101 111.558 114.554 0.175 0.000 2.812 16 T HA 0.673 5.221 4.350 0.331 0.000 0.294 16 T C -0.581 174.290 174.700 0.286 0.000 1.159 16 T CA -1.203 61.012 62.100 0.191 0.000 1.008 16 T CB 1.596 70.564 68.868 0.166 0.000 1.289 16 T HN -0.031 nan 8.240 nan 0.000 0.514 17 I N 1.769 122.479 120.570 0.234 0.000 2.337 17 I HA 0.291 4.659 4.170 0.331 0.000 0.291 17 I C -0.720 175.629 176.117 0.387 0.000 1.046 17 I CA -0.907 60.548 61.300 0.258 0.000 1.324 17 I CB 0.060 38.155 38.000 0.159 0.000 1.409 17 I HN 0.669 nan 8.210 nan 0.000 0.494 18 W N 5.312 126.679 121.300 0.111 0.000 2.351 18 W HA 0.404 5.262 4.660 0.330 0.000 0.311 18 W C 0.598 177.167 176.519 0.083 0.000 1.168 18 W CA -0.638 56.822 57.345 0.193 0.000 1.200 18 W CB 0.534 30.099 29.460 0.175 0.000 1.221 18 W HN 0.438 nan 8.180 nan 0.000 0.519 19 E N 3.036 123.398 120.200 0.270 0.000 2.182 19 E HA 0.508 5.057 4.350 0.331 0.000 0.258 19 E C -1.254 175.402 176.600 0.095 0.000 0.879 19 E CA -0.537 55.947 56.400 0.139 0.000 0.754 19 E CB 1.050 30.837 29.700 0.145 0.000 1.162 19 E HN 0.324 nan 8.360 nan 0.000 0.419 20 V N 1.389 121.291 119.914 -0.021 0.000 3.078 20 V HA 0.723 5.041 4.120 0.331 0.000 0.311 20 V C -2.836 172.947 176.094 -0.518 0.000 1.138 20 V CA -2.866 59.268 62.300 -0.276 0.000 1.007 20 V CB 1.765 33.517 31.823 -0.118 0.000 1.045 20 V HN 0.515 nan 8.190 nan 0.000 0.432 21 P HA 0.146 nan 4.420 nan 0.000 0.265 21 P C 0.861 178.032 177.300 -0.215 0.000 1.193 21 P CA 0.344 62.946 63.100 -0.829 0.000 0.765 21 P CB 0.413 31.564 31.700 -0.914 0.000 0.823 22 E N 5.367 125.512 120.200 -0.093 0.000 2.187 22 E HA -0.325 4.223 4.350 0.331 0.000 0.199 22 E C 1.436 177.982 176.600 -0.090 0.000 1.004 22 E CA 1.142 57.548 56.400 0.010 0.000 0.813 22 E CB -0.503 29.146 29.700 -0.085 0.000 0.736 22 E HN 0.471 nan 8.360 nan 0.000 0.468 23 R N 0.595 120.930 120.500 -0.275 0.000 2.159 23 R HA -0.135 4.403 4.340 0.331 0.000 0.237 23 R C 0.076 176.184 176.300 -0.319 0.000 1.131 23 R CA 0.905 56.776 56.100 -0.381 0.000 0.982 23 R CB -0.709 29.213 30.300 -0.630 0.000 0.868 23 R HN 0.175 nan 8.270 nan 0.000 0.453 24 Y N 2.132 122.453 120.300 0.034 0.000 2.365 24 Y HA 0.302 5.051 4.550 0.331 0.000 0.340 24 Y C 0.402 176.437 175.900 0.226 0.000 1.016 24 Y CA -0.530 57.632 58.100 0.103 0.000 1.196 24 Y CB 0.887 39.404 38.460 0.094 0.000 1.167 24 Y HN 0.011 nan 8.280 nan 0.000 0.509 25 Q N 1.790 121.797 119.800 0.346 0.000 2.458 25 Q HA 0.342 4.880 4.340 0.331 0.000 0.282 25 Q C -0.192 175.966 176.000 0.262 0.000 1.106 25 Q CA -0.905 55.069 55.803 0.285 0.000 0.814 25 Q CB 1.916 30.776 28.738 0.202 0.000 1.425 25 Q HN 0.774 nan 8.270 nan 0.000 0.437 26 N N 0.044 118.858 118.700 0.190 0.000 2.735 26 N HA -0.198 4.740 4.740 0.331 0.000 0.248 26 N C -0.669 174.911 175.510 0.117 0.000 1.083 26 N CA 0.330 53.458 53.050 0.130 0.000 0.703 26 N CB -1.581 36.972 38.487 0.110 0.000 1.005 26 N HN 0.359 nan 8.380 nan 0.000 0.550 27 L N 0.544 121.838 121.223 0.118 0.000 2.540 27 L HA 0.129 4.668 4.340 0.331 0.000 0.276 27 L C 0.973 177.819 176.870 -0.040 0.000 1.212 27 L CA 1.023 55.883 54.840 0.033 0.000 0.893 27 L CB 0.779 42.823 42.059 -0.025 0.000 1.138 27 L HN 0.242 nan 8.230 nan 0.000 0.491 28 S N 4.359 120.026 115.700 -0.055 0.000 2.677 28 S HA 0.617 5.285 4.470 0.331 0.000 0.283 28 S C -2.690 171.856 174.600 -0.089 0.000 1.159 28 S CA -1.396 56.764 58.200 -0.067 0.000 1.001 28 S CB 1.439 64.627 63.200 -0.020 0.000 1.032 28 S HN 0.247 nan 8.310 nan 0.000 0.487 29 P HA 0.148 nan 4.420 nan 0.000 0.265 29 P C -0.072 177.203 177.300 -0.041 0.000 1.193 29 P CA -0.062 62.974 63.100 -0.105 0.000 0.765 29 P CB 0.911 32.548 31.700 -0.105 0.000 0.823 30 V N 1.952 121.858 119.914 -0.013 0.000 3.426 30 V HA 0.445 4.763 4.120 0.331 0.000 0.279 30 V C 0.603 176.707 176.094 0.017 0.000 1.544 30 V CA 0.715 63.018 62.300 0.005 0.000 1.017 30 V CB 0.667 32.498 31.823 0.014 0.000 0.821 30 V HN 0.807 nan 8.190 nan 0.000 0.432 31 G N -0.012 108.805 108.800 0.029 0.000 2.579 31 G HA2 0.566 4.725 3.960 0.331 0.000 0.292 31 G HA3 0.566 4.725 3.960 0.331 0.000 0.292 31 G C -1.157 173.777 174.900 0.057 0.000 1.484 31 G CA 0.319 45.441 45.100 0.038 0.000 0.813 31 G HN 0.380 nan 8.290 nan 0.000 0.515 32 S N -0.913 114.816 115.700 0.049 0.000 2.556 32 S HA 0.946 5.614 4.470 0.331 0.000 0.271 32 S C -0.088 174.538 174.600 0.044 0.000 1.135 32 S CA 0.088 58.322 58.200 0.057 0.000 0.858 32 S CB 1.946 65.176 63.200 0.050 0.000 1.114 32 S HN 2.168 nan 8.310 nan 0.000 0.468 33 G N -0.228 108.600 108.800 0.046 0.000 2.866 33 G HA2 0.702 4.860 3.960 0.331 0.000 0.289 33 G HA3 0.702 4.860 3.960 0.331 0.000 0.289 33 G C 0.636 175.553 174.900 0.028 0.000 1.396 33 G CA -0.324 44.805 45.100 0.049 0.000 0.848 33 G HN 1.313 nan 8.290 nan 0.000 0.515 34 A N -1.324 121.514 122.820 0.029 0.000 2.019 34 A HA 0.081 4.599 4.320 0.331 0.000 0.219 34 A C 1.538 178.982 177.584 -0.233 0.000 1.164 34 A CA 1.547 53.522 52.037 -0.104 0.000 0.644 34 A CB -0.425 18.496 19.000 -0.132 0.000 0.805 34 A HN 0.599 nan 8.150 nan 0.000 0.449 35 Y N -1.657 118.628 120.300 -0.025 0.000 2.445 35 Y HA 0.434 5.182 4.550 0.330 0.000 0.247 35 Y C 1.180 177.036 175.900 -0.073 0.000 1.129 35 Y CA 0.266 58.343 58.100 -0.038 0.000 1.251 35 Y CB 0.852 39.271 38.460 -0.068 0.000 1.176 35 Y HN 0.393 nan 8.280 nan 0.000 0.522 36 G N -0.536 108.298 108.800 0.056 0.000 2.466 36 G HA2 0.439 4.598 3.960 0.331 0.000 0.291 36 G HA3 0.439 4.598 3.960 0.331 0.000 0.291 36 G C -1.558 173.366 174.900 0.039 0.000 1.460 36 G CA -0.533 44.563 45.100 -0.005 0.000 0.791 36 G HN 0.015 nan 8.290 nan 0.000 0.505 37 S N -1.342 114.401 115.700 0.073 0.000 2.549 37 S HA 0.834 5.503 4.470 0.331 0.000 0.280 37 S C -1.057 173.725 174.600 0.305 0.000 1.109 37 S CA -0.759 57.556 58.200 0.191 0.000 0.905 37 S CB 2.105 65.472 63.200 0.279 0.000 1.081 37 S HN 1.180 nan 8.310 nan 0.000 0.477 38 V N 1.260 121.324 119.914 0.250 0.000 2.604 38 V HA 0.576 4.894 4.120 0.331 0.000 0.305 38 V C -0.421 175.772 176.094 0.164 0.000 1.043 38 V CA -0.617 61.834 62.300 0.252 0.000 0.888 38 V CB 1.375 33.277 31.823 0.132 0.000 0.995 38 V HN 1.179 nan 8.190 nan 0.000 0.429 39 C N 3.244 122.639 119.300 0.159 0.000 2.456 39 C HA 0.846 5.505 4.460 0.331 0.000 0.325 39 C C 0.795 175.819 174.990 0.057 0.000 1.217 39 C CA -0.854 58.157 59.018 -0.012 0.000 1.687 39 C CB 1.154 28.757 27.740 -0.228 0.000 2.270 39 C HN 1.021 nan 8.230 nan 0.000 0.499 40 A N 2.066 124.907 122.820 0.035 0.000 2.371 40 A HA 0.804 5.322 4.320 0.331 0.000 0.257 40 A C 0.136 177.775 177.584 0.091 0.000 1.089 40 A CA 0.333 52.408 52.037 0.064 0.000 0.794 40 A CB 0.285 19.315 19.000 0.051 0.000 1.029 40 A HN 1.579 nan 8.150 nan 0.000 0.488 41 A N 0.451 123.355 122.820 0.140 0.000 2.568 41 A HA 0.740 5.258 4.320 0.331 0.000 0.291 41 A C -1.492 176.266 177.584 0.290 0.000 1.159 41 A CA -0.422 51.738 52.037 0.205 0.000 0.679 41 A CB 0.768 19.898 19.000 0.216 0.000 1.285 41 A HN 1.626 nan 8.150 nan 0.000 0.428 42 F N 1.010 121.059 119.950 0.165 0.000 2.518 42 F HA 0.567 5.292 4.527 0.330 0.000 0.323 42 F C -0.802 175.110 175.800 0.186 0.000 1.129 42 F CA -0.720 57.370 58.000 0.149 0.000 0.920 42 F CB 1.704 40.761 39.000 0.094 0.000 1.160 42 F HN 0.522 nan 8.300 nan 0.000 0.440 43 D N 3.874 123.975 120.400 -0.498 0.000 2.411 43 D HA 0.120 4.959 4.640 0.331 0.000 0.225 43 D C 1.162 177.058 176.300 -0.674 0.000 1.156 43 D CA 0.050 53.835 54.000 -0.358 0.000 0.874 43 D CB 1.182 41.920 40.800 -0.103 0.000 1.034 43 D HN 0.664 nan 8.370 nan 0.000 0.502 44 T N 0.886 115.214 114.554 -0.378 0.000 3.051 44 T HA -0.123 4.425 4.350 0.331 0.000 0.269 44 T C 1.535 176.133 174.700 -0.170 0.000 1.127 44 T CA 0.721 62.727 62.100 -0.157 0.000 1.107 44 T CB 0.060 68.951 68.868 0.039 0.000 0.898 44 T HN 0.347 nan 8.240 nan 0.000 0.517 45 K N 1.286 121.538 120.400 -0.247 0.000 2.314 45 K HA 0.018 4.536 4.320 0.331 0.000 0.198 45 K C 1.995 178.507 176.600 -0.146 0.000 1.045 45 K CA 1.231 57.407 56.287 -0.184 0.000 0.988 45 K CB 0.190 32.556 32.500 -0.223 0.000 0.783 45 K HN 0.542 nan 8.250 nan 0.000 0.484 46 T N -4.914 109.530 114.554 -0.183 0.000 2.975 46 T HA 0.239 4.787 4.350 0.331 0.000 0.261 46 T C 1.163 175.785 174.700 -0.130 0.000 0.984 46 T CA 0.364 62.389 62.100 -0.125 0.000 0.911 46 T CB 0.875 69.686 68.868 -0.094 0.000 1.127 46 T HN 0.220 nan 8.240 nan 0.000 0.514 47 G N 1.624 110.275 108.800 -0.248 0.000 2.162 47 G HA2 -0.204 3.955 3.960 0.331 0.000 0.260 47 G HA3 -0.204 3.955 3.960 0.331 0.000 0.260 47 G C -0.113 174.704 174.900 -0.139 0.000 0.976 47 G CA 0.307 45.319 45.100 -0.148 0.000 0.655 47 G HN 0.646 nan 8.290 nan 0.000 0.533 48 L N 0.322 121.395 121.223 -0.251 0.000 2.325 48 L HA 0.533 5.072 4.340 0.331 0.000 0.279 48 L C 1.206 178.072 176.870 -0.007 0.000 1.054 48 L CA -1.046 53.782 54.840 -0.020 0.000 0.804 48 L CB 0.989 43.065 42.059 0.029 0.000 1.200 48 L HN 0.062 nan 8.230 nan 0.000 0.436 49 R N 1.904 122.551 120.500 0.244 0.000 2.389 49 R HA 0.401 4.940 4.340 0.331 0.000 0.295 49 R C -0.613 175.803 176.300 0.193 0.000 1.075 49 R CA -0.275 55.974 56.100 0.249 0.000 1.005 49 R CB 1.033 31.463 30.300 0.216 0.000 0.987 49 R HN 0.498 nan 8.270 nan 0.000 0.452 50 V N -1.039 118.973 119.914 0.163 0.000 3.102 50 V HA 0.853 5.172 4.120 0.331 0.000 0.312 50 V C -0.541 175.609 176.094 0.093 0.000 1.135 50 V CA -1.269 61.113 62.300 0.137 0.000 1.022 50 V CB 2.032 33.945 31.823 0.149 0.000 1.056 50 V HN 0.789 nan 8.190 nan 0.000 0.436 51 A N 2.005 124.866 122.820 0.069 0.000 2.276 51 A HA 0.808 5.327 4.320 0.331 0.000 0.316 51 A C -0.489 177.129 177.584 0.056 0.000 1.229 51 A CA -0.595 51.481 52.037 0.065 0.000 0.851 51 A CB 1.047 20.080 19.000 0.055 0.000 1.165 51 A HN 1.335 nan 8.150 nan 0.000 0.513 52 V N 3.402 123.380 119.914 0.106 0.000 2.357 52 V HA 0.363 4.682 4.120 0.331 0.000 0.284 52 V C 0.188 176.424 176.094 0.236 0.000 1.018 52 V CA -0.553 61.826 62.300 0.132 0.000 0.841 52 V CB 1.297 33.255 31.823 0.226 0.000 0.991 52 V HN 0.890 nan 8.190 nan 0.000 0.437 53 K N 4.740 125.174 120.400 0.057 0.000 2.265 53 K HA 0.430 4.949 4.320 0.331 0.000 0.267 53 K C -0.373 176.062 176.600 -0.275 0.000 0.994 53 K CA -0.664 55.618 56.287 -0.008 0.000 0.860 53 K CB 1.017 33.491 32.500 -0.043 0.000 1.099 53 K HN 0.623 nan 8.250 nan 0.000 0.448 54 K N 6.684 126.766 120.400 -0.530 0.000 2.253 54 K HA 0.218 4.736 4.320 0.331 0.000 0.277 54 K C -0.309 175.917 176.600 -0.624 0.000 1.053 54 K CA -0.548 55.113 56.287 -1.042 0.000 0.892 54 K CB 0.567 31.947 32.500 -1.866 0.000 1.102 54 K HN 0.622 nan 8.250 nan 0.000 0.469 55 L N 2.703 123.586 121.223 -0.567 0.000 2.483 55 L HA 0.041 4.580 4.340 0.331 0.000 0.276 55 L C 0.261 176.913 176.870 -0.363 0.000 1.213 55 L CA 0.074 54.690 54.840 -0.373 0.000 0.843 55 L CB 0.968 42.805 42.059 -0.370 0.000 1.107 55 L HN 0.645 nan 8.230 nan 0.000 0.487 56 S N 2.967 118.535 115.700 -0.221 0.000 2.410 56 S HA 0.292 4.960 4.470 0.331 0.000 0.304 56 S C 0.015 174.484 174.600 -0.218 0.000 1.095 56 S CA -0.627 57.452 58.200 -0.202 0.000 1.089 56 S CB 0.633 63.756 63.200 -0.128 0.000 0.968 56 S HN 0.557 nan 8.310 nan 0.000 0.480 57 R N 1.732 122.073 120.500 -0.265 0.000 3.127 57 R HA -0.130 4.409 4.340 0.331 0.000 0.247 57 R C -2.075 174.008 176.300 -0.362 0.000 0.896 57 R CA 0.199 56.123 56.100 -0.293 0.000 0.624 57 R CB -1.312 28.816 30.300 -0.287 0.000 1.154 57 R HN 0.511 nan 8.270 nan 0.000 0.474 58 P HA -0.165 nan 4.420 nan 0.000 0.221 58 P C 0.330 177.109 177.300 -0.868 0.000 1.145 58 P CA 1.416 64.063 63.100 -0.755 0.000 0.795 58 P CB 0.105 31.074 31.700 -1.218 0.000 0.775 59 F N -0.775 119.106 119.950 -0.116 0.000 2.850 59 F HA 0.348 5.073 4.527 0.331 0.000 0.329 59 F C 2.146 177.884 175.800 -0.102 0.000 1.182 59 F CA -0.735 57.225 58.000 -0.067 0.000 1.270 59 F CB -0.661 38.283 39.000 -0.092 0.000 0.979 59 F HN -0.137 nan 8.300 nan 0.000 0.506 60 Q N 1.182 120.877 119.800 -0.176 0.000 2.170 60 Q HA -0.074 4.464 4.340 0.331 0.000 0.203 60 Q C 0.512 176.448 176.000 -0.106 0.000 0.976 60 Q CA 1.372 57.002 55.803 -0.289 0.000 0.858 60 Q CB 0.365 28.652 28.738 -0.751 0.000 0.907 60 Q HN 0.458 nan 8.270 nan 0.000 0.433 61 S N -2.768 112.968 115.700 0.060 0.000 2.656 61 S HA 0.295 4.963 4.470 0.331 0.000 0.273 61 S C 0.621 175.362 174.600 0.235 0.000 1.168 61 S CA -0.811 57.497 58.200 0.180 0.000 0.817 61 S CB 0.080 63.441 63.200 0.268 0.000 1.146 61 S HN 0.192 nan 8.310 nan 0.000 0.475 62 I N 0.889 121.588 120.570 0.214 0.000 2.151 62 I HA -0.197 4.171 4.170 0.331 0.000 0.243 62 I C 2.084 178.288 176.117 0.145 0.000 1.080 62 I CA 1.668 63.120 61.300 0.254 0.000 1.339 62 I CB -0.466 37.684 38.000 0.250 0.000 1.039 62 I HN 0.601 nan 8.210 nan 0.000 0.409 63 I N -0.274 120.368 120.570 0.121 0.000 2.252 63 I HA -0.302 4.067 4.170 0.331 0.000 0.245 63 I C 2.496 178.605 176.117 -0.014 0.000 1.102 63 I CA 1.521 62.832 61.300 0.018 0.000 1.385 63 I CB -0.659 37.348 38.000 0.011 0.000 1.064 63 I HN 0.227 nan 8.210 nan 0.000 0.414 64 H N 0.651 119.765 119.070 0.073 0.000 2.352 64 H HA -0.124 4.631 4.556 0.333 0.000 0.299 64 H C 2.326 177.630 175.328 -0.040 0.000 1.097 64 H CA 1.781 57.887 56.048 0.097 0.000 1.311 64 H CB -0.233 29.571 29.762 0.069 0.000 1.377 64 H HN 0.347 nan 8.280 nan 0.000 0.504 65 A N 0.734 123.643 122.820 0.148 0.000 1.898 65 A HA -0.196 4.323 4.320 0.331 0.000 0.216 65 A C 2.162 179.683 177.584 -0.105 0.000 1.181 65 A CA 1.735 53.890 52.037 0.197 0.000 0.620 65 A CB -0.427 18.838 19.000 0.442 0.000 0.819 65 A HN 0.379 nan 8.150 nan 0.000 0.442 66 K N -0.467 119.602 120.400 -0.552 0.000 2.097 66 K HA -0.134 4.385 4.320 0.331 0.000 0.205 66 K C 2.299 178.653 176.600 -0.409 0.000 1.050 66 K CA 1.340 57.017 56.287 -1.015 0.000 0.938 66 K CB -0.164 31.667 32.500 -1.115 0.000 0.718 66 K HN 0.442 nan 8.250 nan 0.000 0.442 67 R N -0.093 120.249 120.500 -0.264 0.000 2.092 67 R HA -0.087 4.452 4.340 0.331 0.000 0.231 67 R C 1.785 177.986 176.300 -0.165 0.000 1.119 67 R CA 1.883 57.852 56.100 -0.218 0.000 0.970 67 R CB -0.237 29.860 30.300 -0.338 0.000 0.864 67 R HN 0.158 nan 8.270 nan 0.000 0.440 68 T N 0.081 114.556 114.554 -0.131 0.000 2.708 68 T HA -0.196 4.353 4.350 0.331 0.000 0.266 68 T C 1.326 176.009 174.700 -0.027 0.000 1.037 68 T CA 1.552 63.587 62.100 -0.108 0.000 1.146 68 T CB -0.447 68.321 68.868 -0.166 0.000 0.865 68 T HN 0.360 nan 8.240 nan 0.000 0.435 69 Y N 2.091 122.329 120.300 -0.104 0.000 2.145 69 Y HA -0.096 4.652 4.550 0.330 0.000 0.286 69 Y C 2.671 178.418 175.900 -0.256 0.000 1.145 69 Y CA 1.523 59.554 58.100 -0.114 0.000 1.148 69 Y CB -0.276 38.137 38.460 -0.080 0.000 0.981 69 Y HN -0.014 nan 8.280 nan 0.000 0.507 70 R N 0.484 120.841 120.500 -0.238 0.000 2.083 70 R HA -0.241 4.297 4.340 0.331 0.000 0.237 70 R C 2.377 178.583 176.300 -0.158 0.000 1.137 70 R CA 2.079 58.080 56.100 -0.166 0.000 0.951 70 R CB -0.496 29.911 30.300 0.177 0.000 0.851 70 R HN 0.566 nan 8.270 nan 0.000 0.434 71 E N 0.031 120.118 120.200 -0.189 0.000 2.058 71 E HA -0.231 4.317 4.350 0.331 0.000 0.194 71 E C 1.977 178.295 176.600 -0.470 0.000 0.997 71 E CA 1.387 57.568 56.400 -0.366 0.000 0.801 71 E CB -0.126 29.372 29.700 -0.336 0.000 0.746 71 E HN 0.312 nan 8.360 nan 0.000 0.450 72 L N 1.179 122.199 121.223 -0.339 0.000 2.056 72 L HA -0.135 4.403 4.340 0.331 0.000 0.207 72 L C 2.294 179.013 176.870 -0.252 0.000 1.078 72 L CA 1.608 56.276 54.840 -0.287 0.000 0.749 72 L CB -0.428 41.521 42.059 -0.184 0.000 0.901 72 L HN 0.030 nan 8.230 nan 0.000 0.433 73 R N -0.266 120.026 120.500 -0.348 0.000 2.083 73 R HA -0.137 4.401 4.340 0.331 0.000 0.237 73 R C 2.320 178.670 176.300 0.084 0.000 1.137 73 R CA 1.904 57.888 56.100 -0.193 0.000 0.951 73 R CB -1.140 28.887 30.300 -0.455 0.000 0.851 73 R HN 0.426 nan 8.270 nan 0.000 0.434 74 L N 0.505 121.726 121.223 -0.003 0.000 2.017 74 L HA -0.180 4.359 4.340 0.331 0.000 0.208 74 L C 2.572 179.431 176.870 -0.018 0.000 1.073 74 L CA 1.155 55.959 54.840 -0.061 0.000 0.745 74 L CB -0.472 41.610 42.059 0.038 0.000 0.894 74 L HN 0.135 nan 8.230 nan 0.000 0.432 75 L N -0.481 120.633 121.223 -0.181 0.000 2.083 75 L HA -0.231 4.308 4.340 0.331 0.000 0.209 75 L C 2.594 179.483 176.870 0.032 0.000 1.083 75 L CA 1.351 56.116 54.840 -0.125 0.000 0.752 75 L CB -0.399 41.470 42.059 -0.316 0.000 0.899 75 L HN 0.208 nan 8.230 nan 0.000 0.433 76 K N -1.223 119.213 120.400 0.060 0.000 2.211 76 K HA -0.213 4.305 4.320 0.331 0.000 0.203 76 K C 2.016 178.736 176.600 0.200 0.000 1.050 76 K CA 1.103 57.491 56.287 0.168 0.000 0.945 76 K CB -0.131 32.473 32.500 0.173 0.000 0.732 76 K HN 0.276 nan 8.250 nan 0.000 0.451 77 H N -0.091 119.055 119.070 0.127 0.000 2.436 77 H HA 0.092 4.847 4.556 0.331 0.000 0.294 77 H C 0.128 175.563 175.328 0.178 0.000 1.048 77 H CA 0.649 56.795 56.048 0.163 0.000 1.353 77 H CB 0.305 30.149 29.762 0.138 0.000 1.414 77 H HN -0.096 nan 8.280 nan 0.000 0.536 78 M N 1.866 121.579 119.600 0.189 0.000 2.220 78 M HA 0.133 4.811 4.480 0.331 0.000 0.343 78 M C -0.595 175.767 176.300 0.103 0.000 1.470 78 M CA 0.606 56.035 55.300 0.215 0.000 1.161 78 M CB 0.341 33.059 32.600 0.198 0.000 1.737 78 M HN 0.148 nan 8.290 nan 0.000 0.464 79 K N 3.278 123.720 120.400 0.071 0.000 2.687 79 K HA 0.333 4.851 4.320 0.331 0.000 0.197 79 K C -0.858 175.604 176.600 -0.229 0.000 1.049 79 K CA -0.355 55.910 56.287 -0.038 0.000 1.030 79 K CB 1.311 33.815 32.500 0.007 0.000 1.261 79 K HN 0.580 nan 8.250 nan 0.000 0.565 80 H N 0.853 119.662 119.070 -0.435 0.000 3.038 80 H HA 0.092 4.847 4.556 0.332 0.000 0.362 80 H C -0.095 175.056 175.328 -0.295 0.000 1.167 80 H CA -0.305 55.406 56.048 -0.561 0.000 1.197 80 H CB 1.777 30.824 29.762 -1.192 0.000 1.840 80 H HN 0.310 nan 8.280 nan 0.000 0.540 81 E N 2.076 121.985 120.200 -0.486 0.000 2.209 81 E HA -0.130 4.419 4.350 0.331 0.000 0.196 81 E C 0.451 177.019 176.600 -0.053 0.000 0.993 81 E CA 1.520 57.783 56.400 -0.228 0.000 0.819 81 E CB 0.080 29.625 29.700 -0.258 0.000 0.745 81 E HN 0.533 nan 8.360 nan 0.000 0.477 82 N N -0.477 118.315 118.700 0.153 0.000 2.238 82 N HA 0.139 5.077 4.740 0.331 0.000 0.222 82 N C -1.326 174.201 175.510 0.027 0.000 1.133 82 N CA -0.155 52.946 53.050 0.085 0.000 0.854 82 N CB 1.228 39.743 38.487 0.048 0.000 1.041 82 N HN -0.141 nan 8.380 nan 0.000 0.510 83 V N 1.050 120.988 119.914 0.040 0.000 2.760 83 V HA 0.307 4.626 4.120 0.331 0.000 0.309 83 V C -0.172 175.948 176.094 0.043 0.000 1.077 83 V CA -1.108 61.197 62.300 0.007 0.000 0.910 83 V CB 2.240 34.047 31.823 -0.028 0.000 1.008 83 V HN 0.020 nan 8.190 nan 0.000 0.424 84 I N 3.452 124.065 120.570 0.072 0.000 2.752 84 I HA 0.496 4.864 4.170 0.331 0.000 0.287 84 I C 0.832 177.020 176.117 0.120 0.000 1.188 84 I CA 1.314 62.678 61.300 0.106 0.000 1.427 84 I CB 0.667 38.747 38.000 0.133 0.000 1.365 84 I HN 0.797 nan 8.210 nan 0.000 0.585 85 G N 6.181 115.045 108.800 0.106 0.000 2.816 85 G HA2 0.548 4.707 3.960 0.331 0.000 0.288 85 G HA3 0.548 4.707 3.960 0.331 0.000 0.288 85 G C -1.725 173.235 174.900 0.100 0.000 1.334 85 G CA -0.853 44.307 45.100 0.100 0.000 0.978 85 G HN 0.582 nan 8.290 nan 0.000 0.493 86 L N 0.843 122.135 121.223 0.115 0.000 2.260 86 L HA 0.445 4.984 4.340 0.331 0.000 0.289 86 L C 0.977 177.964 176.870 0.196 0.000 1.057 86 L CA -0.347 54.548 54.840 0.092 0.000 0.811 86 L CB 0.792 42.884 42.059 0.055 0.000 1.184 86 L HN 0.519 nan 8.230 nan 0.000 0.429 87 L N 2.704 124.012 121.223 0.141 0.000 2.179 87 L HA 0.199 4.737 4.340 0.331 0.000 0.208 87 L C 0.007 177.054 176.870 0.296 0.000 1.096 87 L CA 0.577 55.546 54.840 0.215 0.000 0.779 87 L CB -0.048 42.110 42.059 0.164 0.000 0.922 87 L HN 0.650 nan 8.230 nan 0.000 0.443 88 D N -1.875 118.539 120.400 0.024 0.000 2.663 88 D HA 0.377 5.216 4.640 0.331 0.000 0.233 88 D C -1.661 174.375 176.300 -0.440 0.000 1.240 88 D CA -0.185 53.736 54.000 -0.130 0.000 0.774 88 D CB 2.622 43.581 40.800 0.266 0.000 1.443 88 D HN -0.284 nan 8.370 nan 0.000 0.441 89 V N 3.444 123.009 119.914 -0.581 0.000 2.808 89 V HA 0.911 5.230 4.120 0.331 0.000 0.308 89 V C -1.616 174.458 176.094 -0.032 0.000 1.099 89 V CA -0.473 61.604 62.300 -0.371 0.000 0.920 89 V CB 1.244 32.783 31.823 -0.474 0.000 1.014 89 V HN 0.522 nan 8.190 nan 0.000 0.425 90 F N 2.619 122.592 119.950 0.039 0.000 2.662 90 F HA 0.921 5.647 4.527 0.332 0.000 0.312 90 F C -0.746 175.238 175.800 0.306 0.000 1.113 90 F CA -0.578 57.520 58.000 0.164 0.000 0.951 90 F CB 1.807 40.917 39.000 0.183 0.000 1.344 90 F HN 0.589 nan 8.300 nan 0.000 0.462 91 T N 1.069 115.988 114.554 0.608 0.000 2.933 91 T HA 0.489 5.037 4.350 0.331 0.000 0.305 91 T C -2.458 172.463 174.700 0.368 0.000 1.092 91 T CA -1.688 60.742 62.100 0.552 0.000 1.008 91 T CB 2.024 71.239 68.868 0.578 0.000 1.102 91 T HN 0.590 nan 8.240 nan 0.000 0.469 92 P HA 0.219 nan 4.420 nan 0.000 0.237 92 P C 0.414 177.606 177.300 -0.181 0.000 1.178 92 P CA -0.008 62.773 63.100 -0.531 0.000 0.766 92 P CB -0.146 31.259 31.700 -0.493 0.000 0.876 93 A N 0.999 123.872 122.820 0.088 0.000 2.498 93 A HA 0.099 4.617 4.320 0.331 0.000 0.239 93 A C 1.185 178.846 177.584 0.128 0.000 1.068 93 A CA -0.044 52.077 52.037 0.139 0.000 0.766 93 A CB -0.027 19.155 19.000 0.303 0.000 1.003 93 A HN 0.064 nan 8.150 nan 0.000 0.497 94 R N 0.438 120.989 120.500 0.084 0.000 2.362 94 R HA 0.155 4.693 4.340 0.331 0.000 0.227 94 R C 0.086 176.454 176.300 0.112 0.000 0.905 94 R CA 0.809 56.963 56.100 0.090 0.000 1.067 94 R CB 0.140 30.468 30.300 0.048 0.000 1.078 94 R HN 0.868 nan 8.270 nan 0.000 0.516 95 S N -1.565 114.183 115.700 0.079 0.000 2.615 95 S HA 0.127 4.795 4.470 0.331 0.000 0.269 95 S C 0.198 174.599 174.600 -0.331 0.000 1.161 95 S CA -0.923 57.266 58.200 -0.018 0.000 0.817 95 S CB 0.975 64.158 63.200 -0.028 0.000 1.131 95 S HN -0.011 nan 8.310 nan 0.000 0.467 96 L N 1.332 122.183 121.223 -0.620 0.000 2.083 96 L HA 0.111 4.649 4.340 0.331 0.000 0.209 96 L C 2.103 178.786 176.870 -0.310 0.000 1.083 96 L CA 2.174 56.520 54.840 -0.824 0.000 0.752 96 L CB -1.239 40.454 42.059 -0.609 0.000 0.899 96 L HN 0.862 nan 8.230 nan 0.000 0.433 97 E N 0.050 120.140 120.200 -0.184 0.000 2.153 97 E HA -0.201 4.348 4.350 0.331 0.000 0.194 97 E C 1.903 178.469 176.600 -0.056 0.000 0.988 97 E CA 1.651 57.993 56.400 -0.097 0.000 0.811 97 E CB -0.204 29.456 29.700 -0.066 0.000 0.746 97 E HN 0.648 nan 8.360 nan 0.000 0.466 98 E N -0.255 119.925 120.200 -0.034 0.000 2.478 98 E HA 0.012 4.560 4.350 0.331 0.000 0.194 98 E C -0.257 176.392 176.600 0.081 0.000 1.045 98 E CA -0.354 56.056 56.400 0.016 0.000 0.868 98 E CB 0.067 29.784 29.700 0.029 0.000 0.885 98 E HN 0.120 nan 8.360 nan 0.000 0.505 99 F N 1.878 121.751 119.950 -0.128 0.000 2.502 99 F HA 0.112 4.838 4.527 0.331 0.000 0.371 99 F C 0.784 176.599 175.800 0.025 0.000 1.083 99 F CA 0.056 58.021 58.000 -0.059 0.000 1.174 99 F CB 0.245 39.116 39.000 -0.215 0.000 1.096 99 F HN -0.172 nan 8.300 nan 0.000 0.545 100 N N 2.768 121.372 118.700 -0.160 0.000 2.028 100 N HA 0.012 4.951 4.740 0.331 0.000 0.230 100 N C -1.051 174.336 175.510 -0.205 0.000 1.354 100 N CA 0.111 53.059 53.050 -0.169 0.000 0.855 100 N CB 0.673 39.123 38.487 -0.063 0.000 1.111 100 N HN 0.521 nan 8.380 nan 0.000 0.480 101 D N 0.452 120.755 120.400 -0.162 0.000 2.527 101 D HA 0.449 5.287 4.640 0.331 0.000 0.233 101 D C -0.700 175.542 176.300 -0.097 0.000 1.063 101 D CA -0.322 53.553 54.000 -0.207 0.000 0.880 101 D CB 3.410 44.127 40.800 -0.139 0.000 1.457 101 D HN -0.314 nan 8.370 nan 0.000 0.475 102 V N 2.107 121.839 119.914 -0.304 0.000 2.623 102 V HA 0.357 4.675 4.120 0.331 0.000 0.304 102 V C -1.365 174.435 176.094 -0.490 0.000 1.054 102 V CA -0.713 61.489 62.300 -0.164 0.000 0.882 102 V CB 1.481 33.237 31.823 -0.111 0.000 1.002 102 V HN 0.414 nan 8.190 nan 0.000 0.424 103 Y N 4.601 124.570 120.300 -0.553 0.000 2.376 103 Y HA 0.735 5.484 4.550 0.331 0.000 0.340 103 Y C -0.193 175.275 175.900 -0.720 0.000 0.965 103 Y CA -0.839 56.781 58.100 -0.800 0.000 1.078 103 Y CB 1.896 39.491 38.460 -1.441 0.000 1.193 103 Y HN 0.417 nan 8.280 nan 0.000 0.452 104 L N 4.101 125.118 121.223 -0.343 0.000 2.341 104 L HA 0.738 5.276 4.340 0.331 0.000 0.278 104 L C -1.002 175.755 176.870 -0.189 0.000 1.005 104 L CA -1.077 53.598 54.840 -0.275 0.000 0.818 104 L CB 1.680 43.594 42.059 -0.241 0.000 1.259 104 L HN 0.312 nan 8.230 nan 0.000 0.418 105 V N 1.505 121.324 119.914 -0.158 0.000 2.448 105 V HA 0.669 4.988 4.120 0.331 0.000 0.295 105 V C 0.164 176.251 176.094 -0.012 0.000 1.025 105 V CA -0.392 61.857 62.300 -0.085 0.000 0.859 105 V CB 1.786 33.554 31.823 -0.091 0.000 0.988 105 V HN 0.922 nan 8.190 nan 0.000 0.431 106 T N 0.266 114.840 114.554 0.033 0.000 2.887 106 T HA 0.541 5.090 4.350 0.331 0.000 0.292 106 T C -0.640 174.146 174.700 0.144 0.000 1.087 106 T CA -0.761 61.392 62.100 0.087 0.000 1.009 106 T CB 1.589 70.504 68.868 0.079 0.000 1.203 106 T HN 0.645 nan 8.240 nan 0.000 0.518 107 H N 0.658 119.759 119.070 0.052 0.000 2.803 107 H HA 0.477 5.231 4.556 0.331 0.000 0.330 107 H C -0.696 174.664 175.328 0.053 0.000 1.057 107 H CA -1.104 54.976 56.048 0.053 0.000 1.458 107 H CB 0.465 30.255 29.762 0.046 0.000 1.470 107 H HN 0.556 nan 8.280 nan 0.000 0.560 108 L N 6.481 127.533 121.223 -0.284 0.000 2.270 108 L HA 0.118 4.656 4.340 0.331 0.000 0.286 108 L C 0.620 177.192 176.870 -0.495 0.000 1.059 108 L CA -0.070 54.617 54.840 -0.255 0.000 0.839 108 L CB 0.372 42.387 42.059 -0.074 0.000 1.221 108 L HN 0.798 nan 8.230 nan 0.000 0.431 109 M N 2.877 122.243 119.600 -0.390 0.000 2.254 109 M HA 0.162 4.840 4.480 0.331 0.000 0.265 109 M C 1.495 177.719 176.300 -0.126 0.000 1.066 109 M CA 1.219 56.340 55.300 -0.299 0.000 1.123 109 M CB -0.783 31.742 32.600 -0.126 0.000 1.388 109 M HN 0.859 nan 8.290 nan 0.000 0.425 110 G N -0.409 108.341 108.800 -0.084 0.000 2.336 110 G HA2 0.011 4.169 3.960 0.331 0.000 0.194 110 G HA3 0.011 4.169 3.960 0.331 0.000 0.194 110 G C 0.166 175.059 174.900 -0.011 0.000 0.999 110 G CA 0.134 45.216 45.100 -0.031 0.000 0.669 110 G HN 0.833 nan 8.290 nan 0.000 0.482 111 A N -0.475 122.337 122.820 -0.014 0.000 2.568 111 A HA 0.834 5.352 4.320 0.331 0.000 0.291 111 A C -1.140 176.436 177.584 -0.014 0.000 1.159 111 A CA 0.575 52.610 52.037 -0.004 0.000 0.679 111 A CB 1.229 20.236 19.000 0.012 0.000 1.285 111 A HN 1.322 nan 8.150 nan 0.000 0.428 112 D N -2.214 118.179 120.400 -0.012 0.000 2.664 112 D HA 0.476 5.314 4.640 0.331 0.000 0.292 112 D C -0.371 175.916 176.300 -0.021 0.000 1.214 112 D CA -0.523 53.461 54.000 -0.027 0.000 0.932 112 D CB 0.203 40.980 40.800 -0.037 0.000 1.420 112 D HN 0.171 nan 8.370 nan 0.000 0.471 113 L N 0.484 121.681 121.223 -0.042 0.000 2.599 113 L HA 0.202 4.741 4.340 0.331 0.000 0.230 113 L C 1.685 178.544 176.870 -0.019 0.000 1.141 113 L CA 0.619 55.439 54.840 -0.033 0.000 0.877 113 L CB -1.702 40.317 42.059 -0.067 0.000 1.009 113 L HN 0.539 nan 8.230 nan 0.000 0.447 114 N N 0.847 119.533 118.700 -0.023 0.000 2.166 114 N HA -0.206 4.732 4.740 0.331 0.000 0.186 114 N C 1.463 176.993 175.510 0.034 0.000 1.019 114 N CA 1.635 54.685 53.050 -0.001 0.000 0.856 114 N CB -0.082 38.399 38.487 -0.009 0.000 0.993 114 N HN 0.532 nan 8.380 nan 0.000 0.426 115 N N -0.037 118.680 118.700 0.028 0.000 2.463 115 N HA -0.083 4.855 4.740 0.331 0.000 0.181 115 N C 1.840 177.377 175.510 0.044 0.000 1.078 115 N CA 0.181 53.254 53.050 0.038 0.000 0.902 115 N CB -0.183 38.322 38.487 0.030 0.000 0.970 115 N HN 0.335 nan 8.380 nan 0.000 0.451 116 I N 1.516 122.113 120.570 0.044 0.000 2.394 116 I HA -0.178 4.190 4.170 0.331 0.000 0.251 116 I C 1.485 177.636 176.117 0.056 0.000 1.136 116 I CA 0.932 62.263 61.300 0.051 0.000 1.425 116 I CB 0.298 38.331 38.000 0.055 0.000 1.079 116 I HN 0.084 nan 8.210 nan 0.000 0.425 117 V N -3.940 116.007 119.914 0.055 0.000 3.319 117 V HA 0.187 4.505 4.120 0.331 0.000 0.317 117 V C 1.658 177.777 176.094 0.041 0.000 1.411 117 V CA -0.229 62.101 62.300 0.049 0.000 1.112 117 V CB -0.337 31.515 31.823 0.048 0.000 1.031 117 V HN 0.173 nan 8.190 nan 0.000 0.448 118 K N 1.167 121.594 120.400 0.046 0.000 2.074 118 K HA -0.192 4.326 4.320 0.331 0.000 0.209 118 K C 2.252 178.869 176.600 0.029 0.000 1.048 118 K CA 2.238 58.550 56.287 0.042 0.000 0.926 118 K CB -0.453 32.074 32.500 0.046 0.000 0.713 118 K HN 0.849 nan 8.250 nan 0.000 0.444 119 C N -0.783 118.533 119.300 0.028 0.000 2.519 119 C HA 0.133 4.791 4.460 0.331 0.000 0.281 119 C C 0.967 175.968 174.990 0.018 0.000 1.331 119 C CA -0.212 58.819 59.018 0.021 0.000 1.725 119 C CB -0.189 27.563 27.740 0.020 0.000 2.079 119 C HN 0.392 nan 8.230 nan 0.000 0.496 120 Q N 0.698 120.512 119.800 0.023 0.000 2.578 120 Q HA 0.339 4.877 4.340 0.331 0.000 0.284 120 Q C -1.345 174.674 176.000 0.031 0.000 0.960 120 Q CA -0.608 55.207 55.803 0.021 0.000 0.809 120 Q CB 1.415 30.165 28.738 0.019 0.000 1.462 120 Q HN 0.610 nan 8.270 nan 0.000 0.392 121 K N 1.867 122.284 120.400 0.029 0.000 2.336 121 K HA 0.222 4.741 4.320 0.331 0.000 0.262 121 K C -0.528 176.109 176.600 0.062 0.000 0.992 121 K CA -0.231 56.081 56.287 0.043 0.000 0.927 121 K CB 0.408 32.928 32.500 0.035 0.000 0.956 121 K HN 0.455 nan 8.250 nan 0.000 0.495 122 L N 1.411 122.687 121.223 0.087 0.000 2.439 122 L HA 0.177 4.715 4.340 0.331 0.000 0.259 122 L C 0.934 177.877 176.870 0.121 0.000 1.129 122 L CA -0.915 54.001 54.840 0.127 0.000 0.803 122 L CB 1.275 43.446 42.059 0.185 0.000 1.161 122 L HN 0.923 nan 8.230 nan 0.000 0.462 123 T N -3.382 111.252 114.554 0.133 0.000 2.860 123 T HA -0.008 4.540 4.350 0.331 0.000 0.299 123 T C 0.682 175.476 174.700 0.157 0.000 1.045 123 T CA -0.454 61.717 62.100 0.119 0.000 1.071 123 T CB 1.137 70.062 68.868 0.095 0.000 0.985 123 T HN 0.693 nan 8.240 nan 0.000 0.537 124 D N 0.493 120.974 120.400 0.135 0.000 2.123 124 D HA -0.141 4.697 4.640 0.331 0.000 0.196 124 D C 1.486 177.880 176.300 0.157 0.000 0.992 124 D CA 1.375 55.474 54.000 0.165 0.000 0.833 124 D CB -0.153 40.739 40.800 0.153 0.000 0.954 124 D HN 0.620 nan 8.370 nan 0.000 0.455 125 D N -1.247 119.235 120.400 0.136 0.000 2.144 125 D HA -0.164 4.674 4.640 0.331 0.000 0.199 125 D C 1.740 178.191 176.300 0.252 0.000 0.984 125 D CA 0.936 55.025 54.000 0.148 0.000 0.834 125 D CB -0.314 40.554 40.800 0.113 0.000 0.955 125 D HN 0.387 nan 8.370 nan 0.000 0.465 126 H N 0.173 119.324 119.070 0.136 0.000 2.395 126 H HA 0.023 4.778 4.556 0.331 0.000 0.299 126 H C 2.008 177.451 175.328 0.192 0.000 1.070 126 H CA 0.691 56.846 56.048 0.178 0.000 1.356 126 H CB -0.137 29.706 29.762 0.136 0.000 1.401 126 H HN -0.114 nan 8.280 nan 0.000 0.524 127 V N 0.589 120.615 119.914 0.186 0.000 2.343 127 V HA -0.290 4.029 4.120 0.331 0.000 0.247 127 V C 2.276 178.484 176.094 0.191 0.000 1.051 127 V CA 2.052 64.439 62.300 0.146 0.000 1.036 127 V CB -0.535 31.409 31.823 0.202 0.000 0.654 127 V HN 0.484 nan 8.190 nan 0.000 0.451 128 Q N -1.047 118.845 119.800 0.153 0.000 2.077 128 Q HA -0.264 4.275 4.340 0.331 0.000 0.206 128 Q C 2.170 178.314 176.000 0.241 0.000 0.989 128 Q CA 2.351 58.219 55.803 0.107 0.000 0.853 128 Q CB -0.340 28.370 28.738 -0.047 0.000 0.907 128 Q HN 0.652 nan 8.270 nan 0.000 0.418 129 F N 0.901 120.781 119.950 -0.115 0.000 2.113 129 F HA -0.142 4.584 4.527 0.332 0.000 0.297 129 F C 1.710 177.355 175.800 -0.259 0.000 1.103 129 F CA 1.224 58.950 58.000 -0.458 0.000 1.248 129 F CB -0.257 38.547 39.000 -0.326 0.000 0.999 129 F HN -0.036 nan 8.300 nan 0.000 0.475 130 L N -0.316 120.708 121.223 -0.332 0.000 2.027 130 L HA -0.230 4.308 4.340 0.331 0.000 0.206 130 L C 2.458 179.184 176.870 -0.240 0.000 1.074 130 L CA 0.765 55.365 54.840 -0.399 0.000 0.745 130 L CB -0.756 41.120 42.059 -0.306 0.000 0.898 130 L HN 0.097 nan 8.230 nan 0.000 0.433 131 I N -0.857 119.687 120.570 -0.044 0.000 2.315 131 I HA -0.303 4.066 4.170 0.331 0.000 0.248 131 I C 2.511 178.527 176.117 -0.168 0.000 1.117 131 I CA 1.489 62.799 61.300 0.016 0.000 1.404 131 I CB -1.228 36.942 38.000 0.283 0.000 1.071 131 I HN 0.265 nan 8.210 nan 0.000 0.419 132 Y N 2.280 122.387 120.300 -0.322 0.000 2.128 132 Y HA -0.291 4.458 4.550 0.331 0.000 0.284 132 Y C 2.704 178.341 175.900 -0.438 0.000 1.154 132 Y CA 1.963 59.675 58.100 -0.647 0.000 1.149 132 Y CB -0.343 37.857 38.460 -0.433 0.000 0.976 132 Y HN 0.240 nan 8.280 nan 0.000 0.505 133 Q N -0.146 119.383 119.800 -0.451 0.000 2.119 133 Q HA -0.147 4.391 4.340 0.331 0.000 0.201 133 Q C 2.362 178.131 176.000 -0.384 0.000 0.972 133 Q CA 1.888 57.424 55.803 -0.444 0.000 0.847 133 Q CB -0.154 28.326 28.738 -0.430 0.000 0.903 133 Q HN 0.570 nan 8.270 nan 0.000 0.433 134 I N 0.575 120.943 120.570 -0.338 0.000 2.179 134 I HA -0.304 4.064 4.170 0.331 0.000 0.242 134 I C 2.098 178.028 176.117 -0.311 0.000 1.088 134 I CA 1.187 62.319 61.300 -0.280 0.000 1.357 134 I CB -0.212 37.653 38.000 -0.224 0.000 1.051 134 I HN 0.206 nan 8.210 nan 0.000 0.409 135 L N 0.027 121.027 121.223 -0.371 0.000 2.141 135 L HA -0.163 4.375 4.340 0.331 0.000 0.209 135 L C 2.734 179.373 176.870 -0.384 0.000 1.094 135 L CA 1.037 55.661 54.840 -0.359 0.000 0.763 135 L CB -0.526 41.299 42.059 -0.391 0.000 0.908 135 L HN 0.190 nan 8.230 nan 0.000 0.437 136 R N 0.297 120.494 120.500 -0.505 0.000 2.073 136 R HA -0.135 4.403 4.340 0.331 0.000 0.234 136 R C 2.272 178.404 176.300 -0.279 0.000 1.134 136 R CA 1.541 57.416 56.100 -0.376 0.000 0.952 136 R CB -0.473 29.551 30.300 -0.459 0.000 0.850 136 R HN 0.366 nan 8.270 nan 0.000 0.433 137 G N 0.705 109.319 108.800 -0.310 0.000 2.408 137 G HA2 -0.205 3.953 3.960 0.331 0.000 0.217 137 G HA3 -0.205 3.953 3.960 0.331 0.000 0.217 137 G C 1.448 176.136 174.900 -0.353 0.000 1.150 137 G CA 0.320 45.156 45.100 -0.441 0.000 0.776 137 G HN 0.224 nan 8.290 nan 0.000 0.542 138 L N 0.080 121.105 121.223 -0.331 0.000 2.093 138 L HA -0.011 4.528 4.340 0.331 0.000 0.208 138 L C 2.857 179.475 176.870 -0.420 0.000 1.085 138 L CA 1.298 55.880 54.840 -0.431 0.000 0.755 138 L CB -0.283 41.491 42.059 -0.475 0.000 0.904 138 L HN 0.275 nan 8.230 nan 0.000 0.435 139 K N -0.285 119.966 120.400 -0.249 0.000 2.074 139 K HA -0.292 4.226 4.320 0.331 0.000 0.209 139 K C 2.220 178.788 176.600 -0.054 0.000 1.048 139 K CA 1.944 58.169 56.287 -0.102 0.000 0.926 139 K CB -0.333 32.138 32.500 -0.048 0.000 0.713 139 K HN 0.208 nan 8.250 nan 0.000 0.444 140 Y N 1.280 121.429 120.300 -0.251 0.000 2.114 140 Y HA -0.190 4.558 4.550 0.330 0.000 0.284 140 Y C 1.908 177.735 175.900 -0.122 0.000 1.143 140 Y CA 1.861 59.832 58.100 -0.215 0.000 1.135 140 Y CB -0.143 38.005 38.460 -0.520 0.000 0.980 140 Y HN 0.003 nan 8.280 nan 0.000 0.499 141 I N -0.353 120.192 120.570 -0.042 0.000 2.179 141 I HA -0.381 3.988 4.170 0.331 0.000 0.242 141 I C 2.251 178.379 176.117 0.018 0.000 1.088 141 I CA 1.916 63.194 61.300 -0.037 0.000 1.357 141 I CB -0.672 37.317 38.000 -0.019 0.000 1.051 141 I HN 0.366 nan 8.210 nan 0.000 0.409 142 H N -0.066 118.967 119.070 -0.063 0.000 2.421 142 H HA -0.131 4.623 4.556 0.330 0.000 0.298 142 H C 2.496 177.792 175.328 -0.054 0.000 1.087 142 H CA 1.244 57.266 56.048 -0.043 0.000 1.330 142 H CB 0.087 29.834 29.762 -0.024 0.000 1.388 142 H HN 0.395 nan 8.280 nan 0.000 0.526 143 S N 0.479 116.201 115.700 0.037 0.000 2.474 143 S HA -0.005 4.663 4.470 0.331 0.000 0.235 143 S C 2.054 176.634 174.600 -0.033 0.000 0.997 143 S CA 0.530 58.724 58.200 -0.010 0.000 0.949 143 S CB 0.085 63.257 63.200 -0.046 0.000 0.766 143 S HN 0.401 nan 8.310 nan 0.000 0.517 144 A N 0.892 123.673 122.820 -0.065 0.000 2.251 144 A HA 0.280 4.799 4.320 0.331 0.000 0.209 144 A C 0.860 178.464 177.584 0.034 0.000 1.187 144 A CA 0.584 52.613 52.037 -0.013 0.000 0.823 144 A CB -0.615 18.352 19.000 -0.055 0.000 0.846 144 A HN 0.493 nan 8.150 nan 0.000 0.486 145 D N -1.471 118.946 120.400 0.029 0.000 2.835 145 D HA -0.138 4.700 4.640 0.331 0.000 0.230 145 D C -0.505 175.819 176.300 0.039 0.000 1.130 145 D CA 0.752 54.772 54.000 0.033 0.000 0.738 145 D CB -1.737 39.089 40.800 0.043 0.000 1.090 145 D HN 0.493 nan 8.370 nan 0.000 0.433 146 I N 0.649 121.238 120.570 0.032 0.000 2.474 146 I HA 0.445 4.813 4.170 0.331 0.000 0.294 146 I C 0.612 176.780 176.117 0.085 0.000 1.005 146 I CA -0.995 60.316 61.300 0.019 0.000 1.113 146 I CB 1.703 39.659 38.000 -0.074 0.000 1.289 146 I HN -0.068 nan 8.210 nan 0.000 0.436 147 I N 4.739 125.343 120.570 0.056 0.000 2.404 147 I HA 0.210 4.579 4.170 0.331 0.000 0.293 147 I C 1.071 177.233 176.117 0.075 0.000 0.992 147 I CA -0.597 60.759 61.300 0.092 0.000 1.149 147 I CB 1.646 39.669 38.000 0.037 0.000 1.315 147 I HN 0.693 nan 8.210 nan 0.000 0.446 148 H N 6.940 126.031 119.070 0.035 0.000 2.299 148 H HA -0.015 4.737 4.556 0.328 0.000 0.302 148 H C 1.075 176.363 175.328 -0.067 0.000 1.078 148 H CA 2.083 58.104 56.048 -0.045 0.000 1.323 148 H CB 0.457 30.181 29.762 -0.063 0.000 1.381 148 H HN 0.637 nan 8.280 nan 0.000 0.498 149 R N -1.077 119.531 120.500 0.179 0.000 3.749 149 R HA -0.185 4.354 4.340 0.331 0.000 0.476 149 R C -0.271 176.090 176.300 0.101 0.000 0.814 149 R CA 1.369 57.500 56.100 0.051 0.000 1.494 149 R CB -1.523 28.738 30.300 -0.065 0.000 2.164 149 R HN 0.342 nan 8.270 nan 0.000 0.473 150 D N 0.169 120.756 120.400 0.313 0.000 2.940 150 D HA 0.207 5.045 4.640 0.331 0.000 0.366 150 D C -1.062 175.263 176.300 0.042 0.000 1.446 150 D CA -0.368 53.735 54.000 0.172 0.000 0.780 150 D CB 0.382 41.250 40.800 0.112 0.000 1.206 150 D HN -0.062 nan 8.370 nan 0.000 0.454 151 L N 2.048 123.167 121.223 -0.173 0.000 2.453 151 L HA 0.344 4.883 4.340 0.331 0.000 0.272 151 L C 0.351 177.095 176.870 -0.209 0.000 1.182 151 L CA 0.762 55.369 54.840 -0.387 0.000 0.858 151 L CB 0.185 42.036 42.059 -0.346 0.000 1.120 151 L HN 0.236 nan 8.230 nan 0.000 0.474 152 K N 2.520 122.732 120.400 -0.314 0.000 2.642 152 K HA 0.422 4.941 4.320 0.331 0.000 0.290 152 K C -2.793 173.535 176.600 -0.454 0.000 1.006 152 K CA -1.391 54.578 56.287 -0.529 0.000 0.869 152 K CB 0.652 32.934 32.500 -0.363 0.000 1.499 152 K HN 0.015 nan 8.250 nan 0.000 0.403 153 P HA -0.218 nan 4.420 nan 0.000 0.216 153 P C 1.196 178.390 177.300 -0.178 0.000 1.150 153 P CA 1.974 64.900 63.100 -0.290 0.000 0.837 153 P CB 0.092 31.659 31.700 -0.221 0.000 0.786 154 S N -2.069 113.538 115.700 -0.154 0.000 2.481 154 S HA -0.034 4.635 4.470 0.331 0.000 0.231 154 S C 1.575 176.120 174.600 -0.090 0.000 0.996 154 S CA 0.752 58.897 58.200 -0.093 0.000 0.942 154 S CB -0.985 62.176 63.200 -0.065 0.000 0.768 154 S HN 0.053 nan 8.310 nan 0.000 0.520 155 N N 1.203 119.829 118.700 -0.124 0.000 2.370 155 N HA 0.308 5.246 4.740 0.331 0.000 0.198 155 N C -0.764 174.670 175.510 -0.126 0.000 1.156 155 N CA 0.192 53.176 53.050 -0.110 0.000 0.839 155 N CB 0.046 38.461 38.487 -0.120 0.000 0.989 155 N HN 0.496 nan 8.380 nan 0.000 0.468 156 L N 0.760 121.906 121.223 -0.128 0.000 2.353 156 L HA 0.546 5.084 4.340 0.331 0.000 0.270 156 L C -0.154 176.662 176.870 -0.089 0.000 1.003 156 L CA -0.759 54.007 54.840 -0.124 0.000 0.862 156 L CB 1.516 43.484 42.059 -0.152 0.000 1.221 156 L HN -0.136 nan 8.230 nan 0.000 0.430 157 A N 3.580 126.358 122.820 -0.070 0.000 2.310 157 A HA 0.823 5.341 4.320 0.331 0.000 0.299 157 A C -0.226 177.329 177.584 -0.048 0.000 1.147 157 A CA -0.465 51.541 52.037 -0.052 0.000 0.818 157 A CB 1.214 20.188 19.000 -0.042 0.000 1.096 157 A HN 0.511 nan 8.150 nan 0.000 0.495 158 V N 0.687 120.582 119.914 -0.031 0.000 2.876 158 V HA 0.682 5.000 4.120 0.331 0.000 0.312 158 V C -0.380 175.722 176.094 0.013 0.000 1.085 158 V CA -1.067 61.227 62.300 -0.011 0.000 0.945 158 V CB 1.572 33.395 31.823 -0.000 0.000 1.017 158 V HN 1.054 nan 8.190 nan 0.000 0.428 159 N N 1.806 120.530 118.700 0.041 0.000 2.514 159 N HA 0.320 5.259 4.740 0.331 0.000 0.299 159 N C 0.595 176.152 175.510 0.079 0.000 1.292 159 N CA -0.121 52.965 53.050 0.059 0.000 0.963 159 N CB 0.211 38.753 38.487 0.092 0.000 1.124 159 N HN 0.655 nan 8.380 nan 0.000 0.580 160 E N -0.878 119.370 120.200 0.080 0.000 2.153 160 E HA -0.083 4.465 4.350 0.331 0.000 0.194 160 E C 0.150 176.810 176.600 0.100 0.000 0.988 160 E CA 1.231 57.678 56.400 0.079 0.000 0.811 160 E CB -0.289 29.450 29.700 0.065 0.000 0.746 160 E HN 0.541 nan 8.360 nan 0.000 0.466 161 D N -0.559 119.912 120.400 0.118 0.000 2.319 161 D HA 0.047 4.886 4.640 0.331 0.000 0.230 161 D C -0.109 176.339 176.300 0.247 0.000 1.094 161 D CA 0.063 54.151 54.000 0.148 0.000 0.856 161 D CB -0.127 40.751 40.800 0.130 0.000 0.915 161 D HN 0.080 nan 8.370 nan 0.000 0.517 162 C N 1.693 121.131 119.300 0.230 0.000 4.259 162 C HA -0.192 4.466 4.460 0.331 0.000 0.294 162 C C 0.572 175.665 174.990 0.171 0.000 1.459 162 C CA 0.090 59.264 59.018 0.259 0.000 2.016 162 C CB -2.247 25.771 27.740 0.463 0.000 1.274 162 C HN 0.359 nan 8.230 nan 0.000 0.792 163 E N -0.322 119.961 120.200 0.139 0.000 2.360 163 E HA 0.423 4.972 4.350 0.331 0.000 0.269 163 E C 0.009 176.583 176.600 -0.043 0.000 1.022 163 E CA -0.018 56.401 56.400 0.032 0.000 0.887 163 E CB 0.890 30.643 29.700 0.088 0.000 0.990 163 E HN 0.604 nan 8.360 nan 0.000 0.426 164 L N 2.638 123.782 121.223 -0.132 0.000 2.346 164 L HA 0.474 5.012 4.340 0.331 0.000 0.274 164 L C -1.137 175.678 176.870 -0.091 0.000 1.007 164 L CA -0.587 54.173 54.840 -0.132 0.000 0.818 164 L CB 1.079 43.001 42.059 -0.228 0.000 1.284 164 L HN 0.395 nan 8.230 nan 0.000 0.424 165 K N 5.382 125.745 120.400 -0.062 0.000 2.427 165 K HA 0.505 5.023 4.320 0.331 0.000 0.252 165 K C -1.192 175.374 176.600 -0.057 0.000 0.931 165 K CA -0.657 55.607 56.287 -0.039 0.000 0.793 165 K CB 2.488 34.996 32.500 0.014 0.000 1.211 165 K HN 0.520 nan 8.250 nan 0.000 0.426 166 I N 4.454 124.986 120.570 -0.064 0.000 2.471 166 I HA 0.102 4.471 4.170 0.331 0.000 0.286 166 I C 0.016 176.126 176.117 -0.012 0.000 1.079 166 I CA -0.152 61.105 61.300 -0.071 0.000 1.398 166 I CB 0.212 38.159 38.000 -0.089 0.000 1.403 166 I HN 0.293 nan 8.210 nan 0.000 0.530 167 L N 5.785 126.998 121.223 -0.016 0.000 2.331 167 L HA 0.651 5.189 4.340 0.331 0.000 0.268 167 L C -0.499 176.341 176.870 -0.050 0.000 1.015 167 L CA -0.487 54.351 54.840 -0.004 0.000 0.807 167 L CB 1.742 43.794 42.059 -0.011 0.000 1.293 167 L HN 0.599 nan 8.230 nan 0.000 0.451 168 D N -1.673 118.554 120.400 -0.288 0.000 3.309 168 D HA 0.413 5.252 4.640 0.331 0.000 0.335 168 D C -1.008 174.984 176.300 -0.513 0.000 1.393 168 D CA -0.382 53.240 54.000 -0.630 0.000 0.963 168 D CB 0.731 40.737 40.800 -1.324 0.000 1.431 168 D HN 0.393 nan 8.370 nan 0.000 0.583 169 F N -0.202 119.700 119.950 -0.080 0.000 3.080 169 F HA -0.081 4.646 4.527 0.333 0.000 0.292 169 F C 1.129 176.897 175.800 -0.052 0.000 0.891 169 F CA 0.482 58.434 58.000 -0.081 0.000 1.086 169 F CB -2.053 36.897 39.000 -0.082 0.000 1.095 169 F HN 0.680 nan 8.300 nan 0.000 0.633 170 G N 0.047 108.873 108.800 0.043 0.000 2.203 170 G HA2 -0.331 3.827 3.960 0.331 0.000 0.263 170 G HA3 -0.331 3.827 3.960 0.331 0.000 0.263 170 G C 0.671 175.604 174.900 0.055 0.000 1.012 170 G CA 0.380 45.505 45.100 0.042 0.000 0.749 170 G HN 0.615 nan 8.290 nan 0.000 0.512 171 L N -0.192 121.068 121.223 0.061 0.000 2.509 171 L HA 0.377 4.915 4.340 0.331 0.000 0.222 171 L C 2.047 178.931 176.870 0.023 0.000 1.123 171 L CA 0.467 55.340 54.840 0.056 0.000 0.856 171 L CB -0.059 42.049 42.059 0.081 0.000 0.985 171 L HN 0.479 nan 8.230 nan 0.000 0.456 172 A N 0.951 123.774 122.820 0.005 0.000 2.492 172 A HA 0.302 4.820 4.320 0.331 0.000 0.254 172 A C 0.423 178.005 177.584 -0.004 0.000 1.091 172 A CA -0.191 51.839 52.037 -0.011 0.000 0.768 172 A CB 0.060 19.043 19.000 -0.027 0.000 1.028 172 A HN 0.271 nan 8.150 nan 0.000 0.498 186 R N 0.546 120.991 120.500 -0.092 0.000 2.472 186 R HA 0.105 4.644 4.340 0.331 0.000 0.279 186 R C 0.679 177.099 176.300 0.199 0.000 0.953 186 R CA -0.011 56.135 56.100 0.076 0.000 1.088 186 R CB -0.320 30.030 30.300 0.083 0.000 1.197 186 R HN 0.593 nan 8.270 nan 0.000 0.536 187 W N 0.840 122.124 121.300 -0.027 0.000 2.421 187 W HA -0.052 4.800 4.660 0.320 0.000 0.270 187 W C 0.501 176.791 176.519 -0.383 0.000 1.233 187 W CA 0.661 57.849 57.345 -0.263 0.000 1.226 187 W CB -0.588 28.552 29.460 -0.534 0.000 1.121 187 W HN 0.196 nan 8.180 nan 0.000 0.579 188 Y N -1.153 119.371 120.300 0.374 0.000 2.481 188 Y HA 0.283 5.032 4.550 0.332 0.000 0.247 188 Y C 1.196 177.294 175.900 0.331 0.000 1.151 188 Y CA -0.604 57.688 58.100 0.321 0.000 1.238 188 Y CB -0.282 38.293 38.460 0.191 0.000 1.179 188 Y HN -0.408 nan 8.280 nan 0.000 0.524 189 R N 1.515 122.220 120.500 0.341 0.000 2.438 189 R HA 0.497 5.036 4.340 0.331 0.000 0.287 189 R C 0.279 176.616 176.300 0.061 0.000 1.077 189 R CA -0.284 55.929 56.100 0.190 0.000 1.034 189 R CB 0.800 31.152 30.300 0.086 0.000 0.993 189 R HN 0.190 nan 8.270 nan 0.000 0.459 190 A N 5.304 128.070 122.820 -0.090 0.000 2.498 190 A HA 0.122 4.641 4.320 0.331 0.000 0.239 190 A C -1.360 175.901 177.584 -0.538 0.000 1.068 190 A CA -1.088 50.616 52.037 -0.556 0.000 0.766 190 A CB 0.064 18.885 19.000 -0.298 0.000 1.003 190 A HN 0.546 nan 8.150 nan 0.000 0.497 191 P HA -0.187 nan 4.420 nan 0.000 0.220 191 P C 1.060 178.241 177.300 -0.198 0.000 1.148 191 P CA 1.462 64.280 63.100 -0.470 0.000 0.803 191 P CB 0.086 31.441 31.700 -0.575 0.000 0.782 192 E N 0.515 120.585 120.200 -0.216 0.000 2.204 192 E HA -0.116 4.432 4.350 0.331 0.000 0.194 192 E C 2.076 178.854 176.600 0.296 0.000 0.989 192 E CA 0.821 57.251 56.400 0.050 0.000 0.824 192 E CB -1.104 28.436 29.700 -0.266 0.000 0.756 192 E HN 0.295 nan 8.360 nan 0.000 0.477 193 I N 0.823 121.423 120.570 0.051 0.000 2.315 193 I HA -0.199 4.170 4.170 0.331 0.000 0.248 193 I C 2.681 178.861 176.117 0.104 0.000 1.117 193 I CA 1.069 62.343 61.300 -0.043 0.000 1.404 193 I CB -0.252 37.560 38.000 -0.313 0.000 1.071 193 I HN 0.067 nan 8.210 nan 0.000 0.419 194 M N -0.180 119.469 119.600 0.082 0.000 2.394 194 M HA -0.079 4.599 4.480 0.331 0.000 0.264 194 M C 1.479 177.949 176.300 0.283 0.000 1.073 194 M CA 1.296 56.697 55.300 0.169 0.000 1.111 194 M CB -0.049 32.590 32.600 0.064 0.000 1.401 194 M HN 0.201 nan 8.290 nan 0.000 0.448 195 L N 0.403 121.780 121.223 0.257 0.000 2.728 195 L HA 0.137 4.676 4.340 0.331 0.000 0.235 195 L C 0.369 177.381 176.870 0.237 0.000 1.197 195 L CA -0.346 54.651 54.840 0.261 0.000 0.992 195 L CB -0.606 41.628 42.059 0.291 0.000 1.263 195 L HN 0.340 nan 8.230 nan 0.000 0.484 196 N N 0.411 119.264 118.700 0.255 0.000 2.702 196 N HA -0.285 4.653 4.740 0.331 0.000 0.255 196 N C 1.035 176.664 175.510 0.198 0.000 0.983 196 N CA 0.497 53.685 53.050 0.230 0.000 0.768 196 N CB -0.482 38.072 38.487 0.112 0.000 0.918 196 N HN 0.585 nan 8.380 nan 0.000 0.540 197 W N 0.362 121.709 121.300 0.078 0.000 2.388 197 W HA -0.106 4.734 4.660 0.300 0.000 0.294 197 W C 1.084 177.481 176.519 -0.203 0.000 1.212 197 W CA 1.243 58.566 57.345 -0.036 0.000 1.271 197 W CB -0.053 29.409 29.460 0.002 0.000 1.126 197 W HN 0.252 nan 8.180 nan 0.000 0.535 198 M N -1.803 117.597 119.600 -0.334 0.000 7.319 198 M HA -0.336 4.342 4.480 0.331 0.000 0.192 198 M C 0.259 176.215 176.300 -0.574 0.000 0.480 198 M CA 1.868 56.725 55.300 -0.737 0.000 1.311 198 M CB -2.293 30.110 32.600 -0.327 0.000 0.421 198 M HN 0.458 nan 8.290 nan 0.000 0.219 199 H N -2.469 116.371 119.070 -0.383 0.000 2.594 199 H HA -0.175 4.576 4.556 0.325 0.000 0.316 199 H C -0.672 174.533 175.328 -0.205 0.000 1.107 199 H CA 1.283 57.215 56.048 -0.194 0.000 1.133 199 H CB -1.967 27.767 29.762 -0.048 0.000 1.459 199 H HN 0.381 nan 8.280 nan 0.000 0.411 200 Y N -0.086 120.247 120.300 0.054 0.000 2.597 200 Y HA -0.005 4.731 4.550 0.309 0.000 0.336 200 Y C 1.367 177.247 175.900 -0.033 0.000 1.216 200 Y CA -0.163 57.929 58.100 -0.013 0.000 1.463 200 Y CB 0.397 38.846 38.460 -0.019 0.000 1.303 200 Y HN 0.315 nan 8.280 nan 0.000 0.576 201 N N 1.005 119.768 118.700 0.106 0.000 2.489 201 N HA 0.129 5.067 4.740 0.331 0.000 0.284 201 N C 0.456 175.951 175.510 -0.026 0.000 1.158 201 N CA -0.413 52.644 53.050 0.011 0.000 0.965 201 N CB 0.984 39.455 38.487 -0.027 0.000 1.195 201 N HN 0.564 nan 8.380 nan 0.000 0.506 202 Q N -0.643 119.073 119.800 -0.139 0.000 2.248 202 Q HA -0.141 4.398 4.340 0.331 0.000 0.208 202 Q C 0.893 176.788 176.000 -0.176 0.000 0.984 202 Q CA 1.589 57.190 55.803 -0.336 0.000 0.875 202 Q CB -0.329 27.919 28.738 -0.817 0.000 0.910 202 Q HN 0.758 nan 8.270 nan 0.000 0.433 203 T N -1.589 112.928 114.554 -0.062 0.000 3.163 203 T HA 0.014 4.562 4.350 0.331 0.000 0.260 203 T C 1.854 176.608 174.700 0.090 0.000 1.156 203 T CA 0.635 62.763 62.100 0.048 0.000 1.072 203 T CB -0.502 68.395 68.868 0.050 0.000 0.937 203 T HN 0.272 nan 8.240 nan 0.000 0.528 204 V N 0.032 119.974 119.914 0.048 0.000 2.453 204 V HA -0.192 4.126 4.120 0.331 0.000 0.252 204 V C 1.996 178.175 176.094 0.143 0.000 1.068 204 V CA 1.934 64.267 62.300 0.055 0.000 1.070 204 V CB -0.716 31.076 31.823 -0.052 0.000 0.664 204 V HN 0.283 nan 8.190 nan 0.000 0.461 205 D N 0.251 120.745 120.400 0.157 0.000 2.234 205 D HA 0.027 4.865 4.640 0.331 0.000 0.205 205 D C 2.179 178.574 176.300 0.158 0.000 0.962 205 D CA 1.065 55.164 54.000 0.166 0.000 0.855 205 D CB 0.008 40.950 40.800 0.238 0.000 0.951 205 D HN 0.432 nan 8.370 nan 0.000 0.500 206 I N 0.310 120.992 120.570 0.187 0.000 2.353 206 I HA -0.194 4.175 4.170 0.331 0.000 0.248 206 I C 2.379 178.595 176.117 0.165 0.000 1.119 206 I CA 0.584 61.970 61.300 0.144 0.000 1.417 206 I CB -0.870 37.211 38.000 0.136 0.000 1.078 206 I HN 0.256 nan 8.210 nan 0.000 0.421 207 W N 2.348 123.682 121.300 0.056 0.000 2.318 207 W HA -0.273 4.603 4.660 0.360 0.000 0.313 207 W C 2.550 179.138 176.519 0.115 0.000 1.221 207 W CA 2.074 59.468 57.345 0.082 0.000 1.266 207 W CB -0.315 29.180 29.460 0.058 0.000 1.150 207 W HN 0.109 nan 8.180 nan 0.000 0.496 208 S N 0.691 116.582 115.700 0.319 0.000 2.370 208 S HA -0.203 4.466 4.470 0.331 0.000 0.226 208 S C 1.831 176.488 174.600 0.094 0.000 1.033 208 S CA 1.789 60.133 58.200 0.240 0.000 1.011 208 S CB -0.844 62.462 63.200 0.176 0.000 0.852 208 S HN 0.144 nan 8.310 nan 0.000 0.457 209 V N 1.759 121.692 119.914 0.031 0.000 2.343 209 V HA -0.159 4.160 4.120 0.331 0.000 0.247 209 V C 2.641 178.713 176.094 -0.037 0.000 1.051 209 V CA 1.919 64.207 62.300 -0.019 0.000 1.036 209 V CB -1.569 30.237 31.823 -0.028 0.000 0.654 209 V HN 0.592 nan 8.190 nan 0.000 0.451 210 G N -1.023 107.727 108.800 -0.083 0.000 2.446 210 G HA2 -0.281 3.878 3.960 0.331 0.000 0.217 210 G HA3 -0.281 3.878 3.960 0.331 0.000 0.217 210 G C 1.742 176.548 174.900 -0.157 0.000 1.168 210 G CA 1.376 46.380 45.100 -0.159 0.000 0.771 210 G HN 0.542 nan 8.290 nan 0.000 0.551 211 C N 0.308 119.524 119.300 -0.139 0.000 2.429 211 C HA 0.024 4.682 4.460 0.331 0.000 0.277 211 C C 2.844 177.899 174.990 0.109 0.000 1.262 211 C CA 0.530 59.530 59.018 -0.031 0.000 1.733 211 C CB -1.024 26.808 27.740 0.154 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.483 212 I N 0.407 121.066 120.570 0.149 0.000 2.202 212 I HA -0.280 4.089 4.170 0.331 0.000 0.242 212 I C 2.680 178.818 176.117 0.034 0.000 1.091 212 I CA 1.783 63.142 61.300 0.098 0.000 1.368 212 I CB -0.478 37.510 38.000 -0.021 0.000 1.058 212 I HN 0.359 nan 8.210 nan 0.000 0.410 213 M N 0.792 120.388 119.600 -0.006 0.000 2.108 213 M HA -0.242 4.437 4.480 0.331 0.000 0.261 213 M C 2.414 178.697 176.300 -0.028 0.000 1.066 213 M CA 2.258 57.548 55.300 -0.018 0.000 1.107 213 M CB -0.153 32.419 32.600 -0.047 0.000 1.356 213 M HN 0.271 nan 8.290 nan 0.000 0.406 214 A N 0.036 122.828 122.820 -0.047 0.000 1.908 214 A HA -0.266 4.252 4.320 0.331 0.000 0.218 214 A C 1.967 179.586 177.584 0.058 0.000 1.181 214 A CA 2.176 54.239 52.037 0.044 0.000 0.627 214 A CB -0.977 18.050 19.000 0.045 0.000 0.818 214 A HN 0.751 nan 8.150 nan 0.000 0.445 215 E N -0.159 120.054 120.200 0.020 0.000 2.106 215 E HA -0.114 4.434 4.350 0.331 0.000 0.192 215 E C 1.905 178.529 176.600 0.040 0.000 0.984 215 E CA 0.843 57.257 56.400 0.023 0.000 0.806 215 E CB -0.207 29.542 29.700 0.081 0.000 0.750 215 E HN 0.640 nan 8.360 nan 0.000 0.458 216 L N 0.534 121.785 121.223 0.047 0.000 2.083 216 L HA -0.185 4.354 4.340 0.331 0.000 0.209 216 L C 2.521 179.429 176.870 0.064 0.000 1.083 216 L CA 0.847 55.720 54.840 0.055 0.000 0.752 216 L CB -0.369 41.720 42.059 0.050 0.000 0.899 216 L HN 0.261 nan 8.230 nan 0.000 0.433 217 L N -0.608 120.653 121.223 0.063 0.000 2.131 217 L HA -0.112 4.427 4.340 0.331 0.000 0.206 217 L C 2.615 179.526 176.870 0.068 0.000 1.087 217 L CA 1.693 56.578 54.840 0.075 0.000 0.767 217 L CB -0.533 41.567 42.059 0.069 0.000 0.917 217 L HN 0.431 nan 8.230 nan 0.000 0.441 218 T N -4.846 109.738 114.554 0.051 0.000 3.014 218 T HA 0.222 4.770 4.350 0.331 0.000 0.250 218 T C 1.460 176.146 174.700 -0.023 0.000 1.060 218 T CA 0.500 62.598 62.100 -0.003 0.000 1.040 218 T CB 0.710 69.530 68.868 -0.080 0.000 0.971 218 T HN 0.384 nan 8.240 nan 0.000 0.497 219 G N 1.631 110.428 108.800 -0.004 0.000 2.143 219 G HA2 -0.229 3.929 3.960 0.331 0.000 0.249 219 G HA3 -0.229 3.929 3.960 0.331 0.000 0.249 219 G C 0.001 174.885 174.900 -0.026 0.000 0.981 219 G CA 0.015 45.113 45.100 -0.002 0.000 0.665 219 G HN 0.760 nan 8.290 nan 0.000 0.528 220 R N -0.374 120.090 120.500 -0.059 0.000 2.673 220 R HA 0.541 5.080 4.340 0.331 0.000 0.281 220 R C -0.294 175.918 176.300 -0.147 0.000 0.991 220 R CA -0.625 55.411 56.100 -0.106 0.000 0.896 220 R CB 1.209 31.419 30.300 -0.151 0.000 1.201 220 R HN 0.112 nan 8.270 nan 0.000 0.457 221 T N 2.800 117.240 114.554 -0.189 0.000 2.928 221 T HA -0.021 4.527 4.350 0.331 0.000 0.305 221 T C 1.205 175.663 174.700 -0.403 0.000 1.035 221 T CA -0.107 61.821 62.100 -0.286 0.000 1.145 221 T CB 0.558 69.113 68.868 -0.521 0.000 0.963 221 T HN 0.346 nan 8.240 nan 0.000 0.545 222 L N 2.600 123.550 121.223 -0.456 0.000 2.044 222 L HA 0.249 4.788 4.340 0.331 0.000 0.205 222 L C 0.251 176.633 176.870 -0.813 0.000 1.075 222 L CA 1.719 56.133 54.840 -0.711 0.000 0.747 222 L CB -0.116 41.397 42.059 -0.910 0.000 0.903 222 L HN 0.622 nan 8.230 nan 0.000 0.435 223 F N 1.104 120.856 119.950 -0.329 0.000 2.550 223 F HA 0.402 5.138 4.527 0.349 0.000 0.348 223 F C -2.114 173.346 175.800 -0.567 0.000 1.219 223 F CA -2.594 55.225 58.000 -0.302 0.000 1.203 223 F CB 0.304 39.239 39.000 -0.108 0.000 1.436 223 F HN 0.011 nan 8.300 nan 0.000 0.541 224 P HA 0.154 nan 4.420 nan 0.000 0.225 224 P C 0.604 177.614 177.300 -0.484 0.000 1.813 224 P CA 0.196 62.521 63.100 -1.291 0.000 1.013 224 P CB 0.376 31.432 31.700 -1.074 0.000 1.961 225 G N 1.249 109.985 108.800 -0.108 0.000 2.491 225 G HA2 0.201 4.359 3.960 0.331 0.000 0.242 225 G HA3 0.201 4.359 3.960 0.331 0.000 0.242 225 G C 1.207 176.295 174.900 0.312 0.000 1.266 225 G CA -0.125 45.055 45.100 0.134 0.000 0.844 225 G HN 0.324 nan 8.290 nan 0.000 0.571 226 T N -1.842 112.823 114.554 0.186 0.000 3.043 226 T HA 0.125 4.674 4.350 0.331 0.000 0.263 226 T C 0.538 175.335 174.700 0.160 0.000 1.094 226 T CA 1.173 63.383 62.100 0.183 0.000 1.127 226 T CB -0.150 68.786 68.868 0.112 0.000 0.905 226 T HN 0.712 nan 8.240 nan 0.000 0.490 227 D N -1.469 119.019 120.400 0.147 0.000 2.851 227 D HA 0.123 4.961 4.640 0.331 0.000 0.339 227 D C 0.721 177.111 176.300 0.151 0.000 1.347 227 D CA -0.754 53.329 54.000 0.138 0.000 0.888 227 D CB -0.023 40.846 40.800 0.116 0.000 1.431 227 D HN -0.055 nan 8.370 nan 0.000 0.509 228 H N -0.320 118.787 119.070 0.061 0.000 2.321 228 H HA -0.093 4.493 4.556 0.050 0.000 0.300 228 H C 1.598 176.950 175.328 0.040 0.000 1.087 228 H CA 1.858 57.936 56.048 0.051 0.000 1.319 228 H CB 0.145 29.932 29.762 0.042 0.000 1.379 228 H HN 0.341 nan 8.280 nan 0.000 0.501 229 I N 1.529 122.177 120.570 0.129 0.000 2.439 229 I HA -0.162 4.206 4.170 0.331 0.000 0.251 229 I C 2.036 178.137 176.117 -0.026 0.000 1.139 229 I CA 1.529 62.852 61.300 0.039 0.000 1.438 229 I CB -0.664 37.420 38.000 0.140 0.000 1.085 229 I HN 0.205 nan 8.210 nan 0.000 0.427 230 D N -0.442 119.969 120.400 0.018 0.000 2.144 230 D HA -0.270 4.569 4.640 0.331 0.000 0.199 230 D C 2.149 178.438 176.300 -0.018 0.000 0.984 230 D CA 1.178 55.186 54.000 0.012 0.000 0.834 230 D CB -0.035 40.794 40.800 0.048 0.000 0.955 230 D HN 0.363 nan 8.370 nan 0.000 0.465 231 Q N -0.038 119.747 119.800 -0.026 0.000 2.061 231 Q HA -0.090 4.448 4.340 0.331 0.000 0.204 231 Q C 2.139 178.050 176.000 -0.148 0.000 0.984 231 Q CA 1.431 57.209 55.803 -0.042 0.000 0.846 231 Q CB -0.367 28.359 28.738 -0.021 0.000 0.902 231 Q HN 0.401 nan 8.270 nan 0.000 0.421 232 L N -0.199 120.896 121.223 -0.213 0.000 2.093 232 L HA -0.158 4.381 4.340 0.331 0.000 0.208 232 L C 2.347 179.113 176.870 -0.173 0.000 1.085 232 L CA 1.358 56.057 54.840 -0.235 0.000 0.755 232 L CB -0.353 41.545 42.059 -0.267 0.000 0.904 232 L HN 0.166 nan 8.230 nan 0.000 0.435 233 K N 0.165 120.491 120.400 -0.122 0.000 2.097 233 K HA -0.130 4.389 4.320 0.331 0.000 0.206 233 K C 2.085 178.655 176.600 -0.051 0.000 1.049 233 K CA 1.137 57.375 56.287 -0.081 0.000 0.933 233 K CB -0.146 32.325 32.500 -0.048 0.000 0.717 233 K HN 0.233 nan 8.250 nan 0.000 0.442 234 L N 0.640 121.839 121.223 -0.040 0.000 2.056 234 L HA -0.161 4.377 4.340 0.331 0.000 0.207 234 L C 2.314 179.205 176.870 0.035 0.000 1.078 234 L CA 1.052 55.915 54.840 0.038 0.000 0.749 234 L CB -0.416 41.705 42.059 0.104 0.000 0.901 234 L HN 0.174 nan 8.230 nan 0.000 0.433 235 I N -0.139 120.294 120.570 -0.229 0.000 2.179 235 I HA -0.326 4.043 4.170 0.331 0.000 0.242 235 I C 2.438 178.517 176.117 -0.064 0.000 1.088 235 I CA 1.463 62.511 61.300 -0.420 0.000 1.357 235 I CB -0.196 37.485 38.000 -0.532 0.000 1.051 235 I HN 0.218 nan 8.210 nan 0.000 0.409 236 L N -0.076 121.109 121.223 -0.062 0.000 2.093 236 L HA -0.165 4.373 4.340 0.331 0.000 0.208 236 L C 2.749 179.644 176.870 0.041 0.000 1.085 236 L CA 1.080 55.914 54.840 -0.010 0.000 0.755 236 L CB -0.543 41.488 42.059 -0.047 0.000 0.904 236 L HN 0.166 nan 8.230 nan 0.000 0.435 237 R N -0.352 120.175 120.500 0.045 0.000 2.096 237 R HA -0.166 4.373 4.340 0.331 0.000 0.235 237 R C 2.148 178.514 176.300 0.109 0.000 1.127 237 R CA 1.306 57.443 56.100 0.062 0.000 0.968 237 R CB -0.360 29.968 30.300 0.047 0.000 0.861 237 R HN 0.250 nan 8.270 nan 0.000 0.440 238 L N 0.282 121.615 121.223 0.184 0.000 2.168 238 L HA -0.052 4.486 4.340 0.331 0.000 0.203 238 L C 2.034 179.097 176.870 0.321 0.000 1.078 238 L CA 1.136 56.127 54.840 0.252 0.000 0.780 238 L CB 0.111 42.382 42.059 0.355 0.000 0.939 238 L HN -0.015 nan 8.230 nan 0.000 0.451 239 V N -2.676 117.424 119.914 0.310 0.000 3.590 239 V HA 0.602 4.920 4.120 0.331 0.000 0.265 239 V C 0.962 177.147 176.094 0.152 0.000 1.239 239 V CA 0.221 62.688 62.300 0.278 0.000 1.117 239 V CB -1.077 30.941 31.823 0.324 0.000 0.818 239 V HN 0.574 nan 8.190 nan 0.000 0.451 240 G N 0.928 109.799 108.800 0.117 0.000 2.662 240 G HA2 0.006 4.165 3.960 0.331 0.000 0.686 240 G HA3 0.006 4.165 3.960 0.331 0.000 0.686 240 G C -0.185 174.744 174.900 0.049 0.000 1.271 240 G CA -0.118 45.024 45.100 0.071 0.000 0.816 240 G HN 1.509 nan 8.290 nan 0.000 0.608 241 T N 0.081 114.654 114.554 0.031 0.000 2.903 241 T HA 0.504 5.052 4.350 0.331 0.000 0.314 241 T C -1.606 173.108 174.700 0.023 0.000 1.078 241 T CA -0.128 61.984 62.100 0.020 0.000 1.114 241 T CB 0.791 69.668 68.868 0.016 0.000 0.987 241 T HN 0.512 nan 8.240 nan 0.000 0.548 242 P HA 0.277 nan 4.420 nan 0.000 0.265 242 P C 0.599 177.914 177.300 0.024 0.000 1.193 242 P CA 0.004 63.119 63.100 0.025 0.000 0.765 242 P CB 0.184 31.904 31.700 0.033 0.000 0.823 243 G N 1.649 110.462 108.800 0.022 0.000 2.621 243 G HA2 0.315 4.473 3.960 0.331 0.000 0.271 243 G HA3 0.315 4.473 3.960 0.331 0.000 0.271 243 G C 1.165 176.077 174.900 0.020 0.000 1.236 243 G CA 0.039 45.151 45.100 0.019 0.000 0.958 243 G HN 0.481 nan 8.290 nan 0.000 0.512 244 A N -0.867 121.963 122.820 0.017 0.000 1.908 244 A HA -0.122 4.397 4.320 0.331 0.000 0.218 244 A C 2.099 179.695 177.584 0.020 0.000 1.181 244 A CA 2.248 54.295 52.037 0.017 0.000 0.627 244 A CB -0.657 18.351 19.000 0.014 0.000 0.818 244 A HN 0.798 nan 8.150 nan 0.000 0.445 245 E N -0.753 119.457 120.200 0.017 0.000 2.051 245 E HA -0.209 4.340 4.350 0.331 0.000 0.192 245 E C 1.910 178.526 176.600 0.026 0.000 0.991 245 E CA 1.434 57.845 56.400 0.018 0.000 0.799 245 E CB -0.200 29.508 29.700 0.013 0.000 0.748 245 E HN 0.459 nan 8.360 nan 0.000 0.449 246 L N 0.625 121.864 121.223 0.028 0.000 2.093 246 L HA -0.119 4.420 4.340 0.331 0.000 0.208 246 L C 2.082 178.991 176.870 0.065 0.000 1.085 246 L CA 1.193 56.057 54.840 0.040 0.000 0.755 246 L CB -0.463 41.614 42.059 0.029 0.000 0.904 246 L HN 0.218 nan 8.230 nan 0.000 0.435 247 L N -0.119 121.134 121.223 0.051 0.000 2.127 247 L HA -0.212 4.326 4.340 0.331 0.000 0.211 247 L C 2.455 179.355 176.870 0.050 0.000 1.089 247 L CA 1.629 56.500 54.840 0.052 0.000 0.757 247 L CB -1.112 40.968 42.059 0.035 0.000 0.899 247 L HN 0.352 nan 8.230 nan 0.000 0.434 248 K N -0.541 119.885 120.400 0.042 0.000 2.280 248 K HA -0.150 4.368 4.320 0.331 0.000 0.202 248 K C 1.633 178.261 176.600 0.048 0.000 1.047 248 K CA 0.963 57.271 56.287 0.035 0.000 0.942 248 K CB -0.044 32.471 32.500 0.026 0.000 0.739 248 K HN 0.302 nan 8.250 nan 0.000 0.457 249 K N 0.405 120.853 120.400 0.080 0.000 2.444 249 K HA 0.146 4.664 4.320 0.331 0.000 0.193 249 K C 0.043 176.742 176.600 0.166 0.000 1.024 249 K CA 0.215 56.576 56.287 0.123 0.000 1.077 249 K CB 0.381 32.973 32.500 0.153 0.000 0.833 249 K HN 0.069 nan 8.250 nan 0.000 0.517 250 I N 0.872 121.508 120.570 0.109 0.000 2.328 250 I HA 0.031 4.399 4.170 0.331 0.000 0.287 250 I C 1.309 177.412 176.117 -0.024 0.000 1.012 250 I CA -0.264 61.055 61.300 0.033 0.000 1.195 250 I CB 1.756 39.793 38.000 0.061 0.000 1.350 250 I HN -0.005 nan 8.210 nan 0.000 0.464 251 S N 3.804 119.458 115.700 -0.077 0.000 2.356 251 S HA -0.128 4.540 4.470 0.331 0.000 0.223 251 S C 1.252 175.820 174.600 -0.053 0.000 1.032 251 S CA 1.048 59.210 58.200 -0.064 0.000 1.005 251 S CB 0.096 63.243 63.200 -0.088 0.000 0.867 251 S HN 0.662 nan 8.310 nan 0.000 0.449 252 S N 0.970 116.628 115.700 -0.070 0.000 2.488 252 S HA 0.135 4.804 4.470 0.331 0.000 0.278 252 S C 0.812 175.401 174.600 -0.019 0.000 1.259 252 S CA -0.189 57.983 58.200 -0.046 0.000 1.061 252 S CB 0.945 64.112 63.200 -0.054 0.000 0.910 252 S HN 0.533 nan 8.310 nan 0.000 0.491 253 E N 4.111 124.304 120.200 -0.012 0.000 2.077 253 E HA -0.132 4.416 4.350 0.331 0.000 0.193 253 E C 2.033 178.641 176.600 0.013 0.000 0.989 253 E CA 2.098 58.498 56.400 0.001 0.000 0.800 253 E CB -0.324 29.374 29.700 -0.002 0.000 0.746 253 E HN 0.794 nan 8.360 nan 0.000 0.452 254 S N 0.012 115.717 115.700 0.009 0.000 2.383 254 S HA -0.084 4.585 4.470 0.331 0.000 0.227 254 S C 2.231 176.871 174.600 0.067 0.000 1.026 254 S CA 0.952 59.165 58.200 0.021 0.000 0.981 254 S CB -0.483 62.715 63.200 -0.004 0.000 0.818 254 S HN 0.375 nan 8.310 nan 0.000 0.472 255 A N 2.459 125.313 122.820 0.057 0.000 1.898 255 A HA 0.006 4.524 4.320 0.331 0.000 0.216 255 A C 2.416 180.051 177.584 0.086 0.000 1.181 255 A CA 1.138 53.231 52.037 0.093 0.000 0.620 255 A CB -0.559 18.456 19.000 0.024 0.000 0.819 255 A HN 0.513 nan 8.150 nan 0.000 0.442 256 R N -0.261 120.268 120.500 0.049 0.000 2.081 256 R HA -0.118 4.421 4.340 0.331 0.000 0.235 256 R C 1.963 178.297 176.300 0.057 0.000 1.131 256 R CA 1.613 57.739 56.100 0.043 0.000 0.960 256 R CB -0.526 29.791 30.300 0.029 0.000 0.856 256 R HN 0.707 nan 8.270 nan 0.000 0.436 257 N N -0.219 118.522 118.700 0.068 0.000 2.069 257 N HA -0.230 4.708 4.740 0.331 0.000 0.191 257 N C 1.701 177.297 175.510 0.143 0.000 1.031 257 N CA 1.086 54.184 53.050 0.080 0.000 0.852 257 N CB -0.221 38.303 38.487 0.061 0.000 1.018 257 N HN 0.154 nan 8.380 nan 0.000 0.423 258 Y N 2.592 122.894 120.300 0.002 0.000 2.181 258 Y HA -0.094 4.636 4.550 0.301 0.000 0.288 258 Y C 2.099 178.005 175.900 0.009 0.000 1.146 258 Y CA 0.888 58.991 58.100 0.005 0.000 1.164 258 Y CB -0.667 37.795 38.460 0.004 0.000 0.982 258 Y HN 0.108 nan 8.280 nan 0.000 0.515 259 I N -0.798 119.754 120.570 -0.029 0.000 2.394 259 I HA -0.274 4.094 4.170 0.331 0.000 0.251 259 I C 1.841 177.930 176.117 -0.047 0.000 1.136 259 I CA 1.641 62.865 61.300 -0.126 0.000 1.425 259 I CB -0.580 37.372 38.000 -0.079 0.000 1.079 259 I HN 0.216 nan 8.210 nan 0.000 0.425 260 Q N 1.320 121.127 119.800 0.011 0.000 2.291 260 Q HA -0.148 4.390 4.340 0.331 0.000 0.206 260 Q C 2.392 178.409 176.000 0.028 0.000 0.976 260 Q CA 1.857 57.672 55.803 0.020 0.000 0.875 260 Q CB -0.086 28.671 28.738 0.032 0.000 0.927 260 Q HN 0.796 nan 8.270 nan 0.000 0.450 261 S N -0.330 115.401 115.700 0.052 0.000 2.470 261 S HA 0.027 4.695 4.470 0.331 0.000 0.225 261 S C 1.603 176.225 174.600 0.037 0.000 1.006 261 S CA 0.271 58.513 58.200 0.070 0.000 0.934 261 S CB 0.001 63.288 63.200 0.145 0.000 0.778 261 S HN 0.317 nan 8.310 nan 0.000 0.517 262 L N 0.889 122.100 121.223 -0.019 0.000 2.592 262 L HA 0.316 4.854 4.340 0.331 0.000 0.227 262 L C 1.151 178.002 176.870 -0.031 0.000 1.127 262 L CA 0.038 54.851 54.840 -0.045 0.000 0.884 262 L CB -0.019 41.956 42.059 -0.140 0.000 1.065 262 L HN 0.285 nan 8.230 nan 0.000 0.457 268 M N 2.221 121.849 119.600 0.046 0.000 2.249 268 M HA 0.212 4.890 4.480 0.331 0.000 0.340 268 M C -0.932 175.402 176.300 0.056 0.000 1.166 268 M CA 0.353 55.673 55.300 0.032 0.000 1.115 268 M CB 0.353 32.962 32.600 0.014 0.000 1.606 268 M HN 0.608 nan 8.290 nan 0.000 0.448 269 N N 3.533 122.256 118.700 0.038 0.000 2.431 269 N HA 0.101 5.040 4.740 0.331 0.000 0.265 269 N C 0.014 175.576 175.510 0.086 0.000 1.184 269 N CA -0.054 53.040 53.050 0.075 0.000 0.943 269 N CB 0.175 38.691 38.487 0.049 0.000 1.080 269 N HN 0.709 nan 8.380 nan 0.000 0.477 270 F N 3.207 123.166 119.950 0.016 0.000 2.091 270 F HA -0.298 4.426 4.527 0.327 0.000 0.299 270 F C 2.010 177.855 175.800 0.075 0.000 1.103 270 F CA 1.969 60.001 58.000 0.053 0.000 1.228 270 F CB -0.137 38.927 39.000 0.108 0.000 0.984 270 F HN 0.598 nan 8.300 nan 0.000 0.477 271 A N 0.073 123.111 122.820 0.362 0.000 1.908 271 A HA -0.269 4.250 4.320 0.331 0.000 0.218 271 A C 1.965 179.601 177.584 0.087 0.000 1.181 271 A CA 2.118 54.311 52.037 0.260 0.000 0.627 271 A CB -1.231 17.872 19.000 0.172 0.000 0.818 271 A HN 0.643 nan 8.150 nan 0.000 0.445 272 N N -0.290 118.410 118.700 -0.000 0.000 2.381 272 N HA -0.061 4.877 4.740 0.331 0.000 0.182 272 N C 1.307 176.693 175.510 -0.206 0.000 1.025 272 N CA 0.900 53.905 53.050 -0.075 0.000 0.888 272 N CB -0.113 38.335 38.487 -0.065 0.000 0.965 272 N HN 0.305 nan 8.380 nan 0.000 0.438 273 V N 0.029 119.703 119.914 -0.401 0.000 2.626 273 V HA -0.136 4.182 4.120 0.331 0.000 0.252 273 V C 0.404 175.989 176.094 -0.847 0.000 1.067 273 V CA 1.361 63.195 62.300 -0.777 0.000 1.081 273 V CB -0.365 30.663 31.823 -1.325 0.000 0.686 273 V HN 0.252 nan 8.190 nan 0.000 0.468 274 F N -0.627 119.224 119.950 -0.165 0.000 2.908 274 F HA 0.439 5.163 4.527 0.328 0.000 0.328 274 F C 0.475 176.232 175.800 -0.071 0.000 1.211 274 F CA -1.083 56.839 58.000 -0.131 0.000 1.291 274 F CB -0.093 38.823 39.000 -0.140 0.000 0.962 274 F HN -0.097 nan 8.300 nan 0.000 0.505 275 I N 1.283 121.868 120.570 0.024 0.000 2.683 275 I HA 0.124 4.492 4.170 0.331 0.000 0.286 275 I C 1.510 177.647 176.117 0.034 0.000 1.175 275 I CA 0.742 62.057 61.300 0.024 0.000 1.429 275 I CB -0.198 37.793 38.000 -0.015 0.000 1.371 275 I HN 0.630 nan 8.210 nan 0.000 0.569 276 G N 4.646 113.469 108.800 0.038 0.000 2.199 276 G HA2 -0.186 3.972 3.960 0.331 0.000 0.254 276 G HA3 -0.186 3.972 3.960 0.331 0.000 0.254 276 G C 0.507 175.434 174.900 0.045 0.000 0.982 276 G CA 0.172 45.293 45.100 0.034 0.000 0.632 276 G HN 1.022 nan 8.290 nan 0.000 0.529 277 A N -0.067 122.790 122.820 0.061 0.000 2.332 277 A HA 0.604 5.123 4.320 0.331 0.000 0.258 277 A C 0.688 178.290 177.584 0.031 0.000 1.087 277 A CA 0.302 52.370 52.037 0.051 0.000 0.802 277 A CB 0.276 19.308 19.000 0.054 0.000 1.042 277 A HN 0.740 nan 8.150 nan 0.000 0.489 278 N N 1.610 120.329 118.700 0.033 0.000 2.365 278 N HA 0.001 4.940 4.740 0.331 0.000 0.265 278 N C -1.417 174.084 175.510 -0.015 0.000 1.288 278 N CA -1.347 51.727 53.050 0.040 0.000 0.869 278 N CB 0.777 39.337 38.487 0.123 0.000 1.071 278 N HN 0.289 nan 8.380 nan 0.000 0.480 279 P HA -0.136 nan 4.420 nan 0.000 0.220 279 P C 1.562 178.840 177.300 -0.037 0.000 1.148 279 P CA 1.021 64.114 63.100 -0.012 0.000 0.803 279 P CB 0.344 32.050 31.700 0.010 0.000 0.782 280 L N -0.689 120.531 121.223 -0.005 0.000 2.093 280 L HA -0.112 4.426 4.340 0.331 0.000 0.208 280 L C 2.716 179.417 176.870 -0.281 0.000 1.085 280 L CA 1.431 56.289 54.840 0.032 0.000 0.755 280 L CB -1.116 41.060 42.059 0.195 0.000 0.904 280 L HN -0.041 nan 8.230 nan 0.000 0.435 281 A N -0.169 122.323 122.820 -0.546 0.000 1.902 281 A HA -0.137 4.381 4.320 0.331 0.000 0.217 281 A C 2.306 179.525 177.584 -0.609 0.000 1.181 281 A CA 1.670 53.104 52.037 -1.005 0.000 0.623 281 A CB -0.743 17.773 19.000 -0.806 0.000 0.818 281 A HN 0.194 nan 8.150 nan 0.000 0.443 282 V N 0.513 120.203 119.914 -0.373 0.000 2.343 282 V HA -0.259 4.059 4.120 0.331 0.000 0.247 282 V C 2.299 178.276 176.094 -0.195 0.000 1.051 282 V CA 2.442 64.574 62.300 -0.280 0.000 1.036 282 V CB -0.880 30.887 31.823 -0.095 0.000 0.654 282 V HN 0.745 nan 8.190 nan 0.000 0.451 283 D N -0.079 120.228 120.400 -0.154 0.000 2.097 283 D HA -0.203 4.635 4.640 0.331 0.000 0.195 283 D C 1.974 178.183 176.300 -0.151 0.000 0.989 283 D CA 1.333 55.287 54.000 -0.077 0.000 0.827 283 D CB -0.114 40.724 40.800 0.062 0.000 0.966 283 D HN 0.284 nan 8.370 nan 0.000 0.456 284 L N 0.141 121.143 121.223 -0.368 0.000 2.046 284 L HA -0.023 4.515 4.340 0.331 0.000 0.208 284 L C 2.116 178.802 176.870 -0.307 0.000 1.077 284 L CA 1.417 55.946 54.840 -0.519 0.000 0.747 284 L CB -0.559 40.992 42.059 -0.847 0.000 0.896 284 L HN 0.203 nan 8.230 nan 0.000 0.432 285 L N -0.611 120.422 121.223 -0.317 0.000 2.042 285 L HA -0.250 4.288 4.340 0.331 0.000 0.210 285 L C 2.501 179.337 176.870 -0.056 0.000 1.076 285 L CA 1.626 56.344 54.840 -0.203 0.000 0.749 285 L CB -0.560 41.282 42.059 -0.362 0.000 0.893 285 L HN 0.364 nan 8.230 nan 0.000 0.432 286 E N -0.156 119.953 120.200 -0.152 0.000 2.204 286 E HA -0.216 4.333 4.350 0.331 0.000 0.195 286 E C 2.004 178.492 176.600 -0.187 0.000 0.990 286 E CA 0.943 57.138 56.400 -0.341 0.000 0.821 286 E CB 0.079 29.556 29.700 -0.373 0.000 0.750 286 E HN 0.449 nan 8.360 nan 0.000 0.477 287 K N -0.367 119.963 120.400 -0.118 0.000 2.361 287 K HA 0.091 4.610 4.320 0.331 0.000 0.196 287 K C 1.864 178.450 176.600 -0.023 0.000 1.039 287 K CA 0.506 56.761 56.287 -0.055 0.000 1.001 287 K CB 0.227 32.713 32.500 -0.025 0.000 0.795 287 K HN 0.109 nan 8.250 nan 0.000 0.495 288 M N 0.199 119.772 119.600 -0.044 0.000 2.429 288 M HA 0.042 4.721 4.480 0.331 0.000 0.265 288 M C 0.673 176.975 176.300 0.004 0.000 1.120 288 M CA 0.893 56.184 55.300 -0.014 0.000 1.173 288 M CB 0.305 32.868 32.600 -0.061 0.000 1.343 288 M HN -0.030 nan 8.290 nan 0.000 0.464 289 L N 1.771 122.962 121.223 -0.053 0.000 2.719 289 L HA 0.248 4.786 4.340 0.331 0.000 0.236 289 L C -0.902 176.064 176.870 0.159 0.000 1.285 289 L CA -0.607 54.148 54.840 -0.142 0.000 1.222 289 L CB -0.253 41.730 42.059 -0.126 0.000 1.493 289 L HN -0.064 nan 8.230 nan 0.000 0.415 290 V N 1.148 121.232 119.914 0.283 0.000 2.417 290 V HA 0.196 4.515 4.120 0.331 0.000 0.291 290 V C 1.259 177.545 176.094 0.319 0.000 1.024 290 V CA -0.516 61.921 62.300 0.229 0.000 0.861 290 V CB 2.314 34.201 31.823 0.106 0.000 0.985 290 V HN 0.500 nan 8.190 nan 0.000 0.436 291 L N 1.449 122.801 121.223 0.214 0.000 2.012 291 L HA -0.055 4.483 4.340 0.331 0.000 0.210 291 L C 1.234 178.070 176.870 -0.057 0.000 1.073 291 L CA 1.347 56.215 54.840 0.046 0.000 0.748 291 L CB -0.055 42.011 42.059 0.011 0.000 0.891 291 L HN 0.735 nan 8.230 nan 0.000 0.431 292 D N -0.129 120.257 120.400 -0.023 0.000 2.338 292 D HA -0.021 4.817 4.640 0.331 0.000 0.255 292 D C 1.289 177.552 176.300 -0.061 0.000 1.237 292 D CA 0.281 54.238 54.000 -0.070 0.000 0.883 292 D CB 1.319 42.101 40.800 -0.031 0.000 1.087 292 D HN 0.112 nan 8.370 nan 0.000 0.485 293 S N 2.761 118.382 115.700 -0.132 0.000 2.442 293 S HA -0.182 4.486 4.470 0.331 0.000 0.236 293 S C 1.087 175.659 174.600 -0.046 0.000 1.007 293 S CA 0.708 58.857 58.200 -0.085 0.000 0.965 293 S CB 0.053 63.163 63.200 -0.149 0.000 0.773 293 S HN 0.467 nan 8.310 nan 0.000 0.504 294 D N 1.581 121.948 120.400 -0.055 0.000 2.310 294 D HA 0.028 4.867 4.640 0.331 0.000 0.212 294 D C 1.443 177.739 176.300 -0.006 0.000 0.965 294 D CA 0.830 54.813 54.000 -0.028 0.000 0.879 294 D CB -0.037 40.745 40.800 -0.029 0.000 0.921 294 D HN 0.567 nan 8.370 nan 0.000 0.510 295 K N 0.295 120.696 120.400 0.001 0.000 2.374 295 K HA 0.165 4.684 4.320 0.331 0.000 0.202 295 K C 0.424 177.041 176.600 0.028 0.000 1.040 295 K CA -0.251 56.043 56.287 0.013 0.000 1.085 295 K CB 1.297 33.803 32.500 0.010 0.000 0.873 295 K HN -0.011 nan 8.250 nan 0.000 0.539 296 R N 1.314 121.839 120.500 0.041 0.000 2.543 296 R HA 0.201 4.739 4.340 0.331 0.000 0.277 296 R C 0.462 176.793 176.300 0.052 0.000 1.074 296 R CA -0.260 55.876 56.100 0.061 0.000 1.076 296 R CB 0.756 31.114 30.300 0.096 0.000 0.993 296 R HN 0.083 nan 8.270 nan 0.000 0.459 297 I N 1.832 122.433 120.570 0.052 0.000 2.813 297 I HA -0.079 4.289 4.170 0.331 0.000 0.287 297 I C 0.797 176.954 176.117 0.067 0.000 1.196 297 I CA 0.467 61.801 61.300 0.057 0.000 1.421 297 I CB 0.804 38.839 38.000 0.058 0.000 1.365 297 I HN 0.743 nan 8.210 nan 0.000 0.591 298 T N 3.637 118.233 114.554 0.070 0.000 2.847 298 T HA 0.451 4.999 4.350 0.331 0.000 0.279 298 T C 1.031 175.783 174.700 0.087 0.000 0.984 298 T CA -0.176 61.974 62.100 0.085 0.000 0.988 298 T CB 1.561 70.474 68.868 0.076 0.000 1.040 298 T HN 0.710 nan 8.240 nan 0.000 0.528 299 A N 0.972 123.856 122.820 0.107 0.000 1.877 299 A HA 0.177 4.695 4.320 0.331 0.000 0.216 299 A C 2.658 180.254 177.584 0.021 0.000 1.186 299 A CA 1.900 53.958 52.037 0.034 0.000 0.620 299 A CB -1.602 17.385 19.000 -0.020 0.000 0.822 299 A HN 1.256 nan 8.150 nan 0.000 0.443 300 A N -0.753 122.097 122.820 0.050 0.000 1.902 300 A HA -0.228 4.290 4.320 0.331 0.000 0.217 300 A C 2.121 179.742 177.584 0.061 0.000 1.181 300 A CA 1.756 53.827 52.037 0.056 0.000 0.623 300 A CB -0.623 18.420 19.000 0.072 0.000 0.818 300 A HN 0.654 nan 8.150 nan 0.000 0.443 301 Q N -0.679 119.163 119.800 0.069 0.000 2.084 301 Q HA -0.107 4.432 4.340 0.331 0.000 0.202 301 Q C 2.390 178.454 176.000 0.107 0.000 0.978 301 Q CA 1.459 57.310 55.803 0.080 0.000 0.844 301 Q CB -0.396 28.389 28.738 0.079 0.000 0.898 301 Q HN 0.697 nan 8.270 nan 0.000 0.426 302 A N 0.695 123.581 122.820 0.111 0.000 1.930 302 A HA -0.138 4.381 4.320 0.331 0.000 0.217 302 A C 2.036 179.766 177.584 0.244 0.000 1.175 302 A CA 0.971 53.119 52.037 0.184 0.000 0.627 302 A CB -0.609 18.472 19.000 0.136 0.000 0.815 302 A HN 0.296 nan 8.150 nan 0.000 0.443 303 L N -0.844 120.411 121.223 0.053 0.000 2.127 303 L HA -0.191 4.347 4.340 0.331 0.000 0.211 303 L C 2.743 179.482 176.870 -0.219 0.000 1.089 303 L CA 1.046 55.866 54.840 -0.034 0.000 0.757 303 L CB -0.333 41.713 42.059 -0.022 0.000 0.899 303 L HN 0.428 nan 8.230 nan 0.000 0.434 304 A N -2.220 120.463 122.820 -0.228 0.000 2.238 304 A HA -0.063 4.455 4.320 0.331 0.000 0.208 304 A C 0.977 178.565 177.584 0.007 0.000 1.177 304 A CA -0.056 51.787 52.037 -0.324 0.000 0.804 304 A CB -0.651 18.300 19.000 -0.082 0.000 0.823 304 A HN 0.334 nan 8.150 nan 0.000 0.482 305 H N -0.011 119.112 119.070 0.089 0.000 2.707 305 H HA 0.340 5.095 4.556 0.331 0.000 0.359 305 H C 1.361 176.747 175.328 0.096 0.000 1.113 305 H CA 0.424 56.533 56.048 0.102 0.000 1.422 305 H CB 1.217 31.057 29.762 0.130 0.000 1.443 305 H HN 0.123 nan 8.280 nan 0.000 0.591 306 A N 4.947 127.668 122.820 -0.164 0.000 2.076 306 A HA -0.248 4.271 4.320 0.331 0.000 0.220 306 A C 1.922 179.591 177.584 0.142 0.000 1.160 306 A CA 1.206 53.239 52.037 -0.008 0.000 0.653 306 A CB -0.924 18.013 19.000 -0.105 0.000 0.801 306 A HN 0.841 nan 8.150 nan 0.000 0.455 307 Y N -0.542 119.848 120.300 0.150 0.000 2.315 307 Y HA -0.160 4.589 4.550 0.331 0.000 0.288 307 Y C 0.905 176.625 175.900 -0.302 0.000 1.154 307 Y CA 1.213 59.201 58.100 -0.187 0.000 1.229 307 Y CB -0.297 37.855 38.460 -0.514 0.000 0.980 307 Y HN 0.312 nan 8.280 nan 0.000 0.540 308 F N -0.889 119.180 119.950 0.198 0.000 2.645 308 F HA 0.367 5.092 4.527 0.329 0.000 0.300 308 F C 1.997 177.842 175.800 0.075 0.000 1.115 308 F CA 0.131 58.206 58.000 0.124 0.000 1.355 308 F CB -0.877 38.284 39.000 0.268 0.000 1.026 308 F HN 0.069 nan 8.300 nan 0.000 0.536 309 A N 0.045 122.946 122.820 0.135 0.000 1.986 309 A HA -0.296 4.223 4.320 0.331 0.000 0.220 309 A C 2.225 179.794 177.584 -0.025 0.000 1.171 309 A CA 1.940 54.027 52.037 0.083 0.000 0.640 309 A CB -0.538 18.481 19.000 0.032 0.000 0.811 309 A HN 0.392 nan 8.150 nan 0.000 0.451 310 Q N -1.853 117.854 119.800 -0.155 0.000 2.291 310 Q HA -0.128 4.411 4.340 0.331 0.000 0.205 310 Q C 1.037 176.666 176.000 -0.619 0.000 0.970 310 Q CA 1.905 57.452 55.803 -0.427 0.000 0.876 310 Q CB -0.322 28.045 28.738 -0.618 0.000 0.935 310 Q HN 0.765 nan 8.270 nan 0.000 0.455 311 Y N -2.419 117.787 120.300 -0.157 0.000 2.526 311 Y HA 0.237 4.986 4.550 0.331 0.000 0.265 311 Y C 0.229 175.885 175.900 -0.407 0.000 1.092 311 Y CA -0.328 57.518 58.100 -0.424 0.000 1.277 311 Y CB -0.116 37.782 38.460 -0.936 0.000 1.228 311 Y HN 0.088 nan 8.280 nan 0.000 0.507 312 H N 2.011 121.024 119.070 -0.095 0.000 3.034 312 H HA 0.203 4.958 4.556 0.331 0.000 0.324 312 H C -0.908 174.482 175.328 0.102 0.000 1.015 312 H CA 0.253 56.377 56.048 0.127 0.000 1.429 312 H CB 0.292 30.183 29.762 0.216 0.000 1.429 312 H HN 0.081 nan 8.280 nan 0.000 0.585 313 D N 6.651 126.981 120.400 -0.117 0.000 2.375 313 D HA 0.156 4.994 4.640 0.331 0.000 0.241 313 D C -2.170 174.009 176.300 -0.202 0.000 1.361 313 D CA -1.934 51.943 54.000 -0.205 0.000 0.995 313 D CB 1.536 42.320 40.800 -0.027 0.000 1.312 313 D HN 0.342 nan 8.370 nan 0.000 0.576 314 P HA -0.066 nan 4.420 nan 0.000 0.225 314 P C 0.479 177.775 177.300 -0.008 0.000 1.148 314 P CA 0.663 63.699 63.100 -0.106 0.000 0.779 314 P CB 0.612 32.267 31.700 -0.075 0.000 0.780 315 D N -0.623 119.764 120.400 -0.022 0.000 2.347 315 D HA -0.062 4.776 4.640 0.331 0.000 0.215 315 D C 0.580 176.896 176.300 0.027 0.000 0.976 315 D CA 1.108 55.112 54.000 0.007 0.000 0.884 315 D CB -0.291 40.507 40.800 -0.003 0.000 0.915 315 D HN 0.155 nan 8.370 nan 0.000 0.526 316 D N 0.063 120.487 120.400 0.040 0.000 2.952 316 D HA 0.082 4.921 4.640 0.331 0.000 0.373 316 D C -0.882 175.475 176.300 0.095 0.000 1.360 316 D CA -0.163 53.871 54.000 0.056 0.000 0.788 316 D CB -0.022 40.809 40.800 0.051 0.000 1.192 316 D HN -0.099 nan 8.370 nan 0.000 0.462 317 E N 1.563 121.830 120.200 0.112 0.000 3.303 317 E HA 0.248 4.796 4.350 0.331 0.000 0.215 317 E C -2.352 174.346 176.600 0.164 0.000 1.181 317 E CA -1.632 54.856 56.400 0.147 0.000 0.998 317 E CB 1.414 31.212 29.700 0.163 0.000 1.312 317 E HN 0.238 nan 8.360 nan 0.000 0.412 318 P HA 0.046 nan 4.420 nan 0.000 0.274 318 P C -0.003 177.480 177.300 0.305 0.000 1.237 318 P CA -0.368 62.859 63.100 0.212 0.000 0.793 318 P CB 1.051 32.863 31.700 0.186 0.000 0.977 319 V N -1.638 118.408 119.914 0.219 0.000 3.096 319 V HA 0.877 5.195 4.120 0.331 0.000 0.319 319 V C 0.022 176.166 176.094 0.083 0.000 1.082 319 V CA -1.231 61.150 62.300 0.135 0.000 1.022 319 V CB 0.791 32.647 31.823 0.055 0.000 1.103 319 V HN 0.715 nan 8.190 nan 0.000 0.455 320 A N 0.592 123.249 122.820 -0.271 0.000 2.279 320 A HA 0.589 5.107 4.320 0.331 0.000 0.303 320 A C -0.136 177.409 177.584 -0.064 0.000 1.108 320 A CA -0.610 51.171 52.037 -0.427 0.000 0.830 320 A CB 0.122 18.546 19.000 -0.960 0.000 1.106 320 A HN 0.951 nan 8.150 nan 0.000 0.493 321 D N 1.262 121.676 120.400 0.024 0.000 2.400 321 D HA 0.302 5.140 4.640 0.331 0.000 0.238 321 D C -2.264 174.199 176.300 0.272 0.000 1.157 321 D CA -0.441 53.640 54.000 0.134 0.000 0.889 321 D CB 0.106 40.986 40.800 0.133 0.000 1.199 321 D HN 0.188 nan 8.370 nan 0.000 0.436 322 P HA 0.100 nan 4.420 nan 0.000 0.271 322 P C -0.557 176.868 177.300 0.208 0.000 1.218 322 P CA -0.216 62.984 63.100 0.167 0.000 0.780 322 P CB 0.337 32.098 31.700 0.101 0.000 0.901 323 F N 2.172 122.052 119.950 -0.117 0.000 2.436 323 F HA 0.309 5.034 4.527 0.330 0.000 0.340 323 F C 0.036 175.777 175.800 -0.098 0.000 1.113 323 F CA -1.218 56.576 58.000 -0.342 0.000 1.022 323 F CB 0.875 39.568 39.000 -0.512 0.000 1.128 323 F HN 0.144 nan 8.300 nan 0.000 0.466 324 D N 4.906 124.976 120.400 -0.550 0.000 2.374 324 D HA 0.095 4.933 4.640 0.331 0.000 0.240 324 D C -0.031 175.966 176.300 -0.505 0.000 1.229 324 D CA 0.357 54.139 54.000 -0.364 0.000 0.895 324 D CB 0.647 41.345 40.800 -0.170 0.000 1.046 324 D HN 0.730 nan 8.370 nan 0.000 0.498 325 Q N 1.800 121.405 119.800 -0.325 0.000 2.204 325 Q HA 0.024 4.562 4.340 0.331 0.000 0.209 325 Q C 1.609 177.423 176.000 -0.311 0.000 0.861 325 Q CA -0.145 55.448 55.803 -0.350 0.000 0.971 325 Q CB 0.413 29.050 28.738 -0.169 0.000 1.095 325 Q HN 0.617 nan 8.270 nan 0.000 0.486 326 S N 0.303 115.944 115.700 -0.100 0.000 2.383 326 S HA -0.225 4.443 4.470 0.331 0.000 0.229 326 S C 1.719 176.330 174.600 0.018 0.000 1.030 326 S CA 1.210 59.394 58.200 -0.027 0.000 1.002 326 S CB -0.716 62.503 63.200 0.031 0.000 0.829 326 S HN 0.617 nan 8.310 nan 0.000 0.467 327 F N 2.089 122.122 119.950 0.138 0.000 2.269 327 F HA 0.139 4.865 4.527 0.331 0.000 0.301 327 F C 2.100 178.096 175.800 0.325 0.000 1.082 327 F CA 1.017 59.208 58.000 0.319 0.000 1.360 327 F CB -0.715 38.622 39.000 0.561 0.000 1.041 327 F HN 0.052 nan 8.300 nan 0.000 0.512 328 E N 1.095 120.874 120.200 -0.702 0.000 2.160 328 E HA -0.164 4.385 4.350 0.331 0.000 0.195 328 E C 2.149 178.701 176.600 -0.081 0.000 0.991 328 E CA 1.551 57.681 56.400 -0.450 0.000 0.810 328 E CB -0.428 28.976 29.700 -0.494 0.000 0.742 328 E HN 0.640 nan 8.360 nan 0.000 0.466 329 S N 0.197 115.875 115.700 -0.036 0.000 2.577 329 S HA 0.165 4.834 4.470 0.331 0.000 0.219 329 S C 0.755 175.408 174.600 0.088 0.000 0.962 329 S CA -0.422 57.790 58.200 0.020 0.000 0.921 329 S CB 0.347 63.541 63.200 -0.009 0.000 0.789 329 S HN -0.094 nan 8.310 nan 0.000 0.497 330 R N 2.180 122.792 120.500 0.188 0.000 2.404 330 R HA 0.478 5.017 4.340 0.331 0.000 0.291 330 R C -1.132 175.335 176.300 0.278 0.000 1.025 330 R CA -0.438 55.776 56.100 0.189 0.000 0.991 330 R CB 0.248 30.635 30.300 0.145 0.000 1.053 330 R HN 0.199 nan 8.270 nan 0.000 0.479 331 D N 3.401 123.890 120.400 0.149 0.000 2.464 331 D HA 0.332 5.170 4.640 0.331 0.000 0.243 331 D C -0.044 176.289 176.300 0.054 0.000 1.104 331 D CA -0.175 53.926 54.000 0.169 0.000 0.883 331 D CB 0.951 41.812 40.800 0.102 0.000 1.050 331 D HN 0.195 nan 8.370 nan 0.000 0.524 332 L N 0.786 122.019 121.223 0.017 0.000 2.304 332 L HA 0.542 5.080 4.340 0.331 0.000 0.268 332 L C 0.474 177.257 176.870 -0.146 0.000 1.010 332 L CA -1.143 53.505 54.840 -0.320 0.000 0.813 332 L CB 1.460 42.876 42.059 -1.070 0.000 1.315 332 L HN -0.012 nan 8.230 nan 0.000 0.445 333 L N 0.812 121.929 121.223 -0.177 0.000 2.453 333 L HA 0.216 4.755 4.340 0.331 0.000 0.261 333 L C 1.320 178.208 176.870 0.030 0.000 1.179 333 L CA -0.237 54.582 54.840 -0.034 0.000 0.813 333 L CB 0.889 42.917 42.059 -0.052 0.000 1.110 333 L HN 0.580 nan 8.230 nan 0.000 0.466 334 I N 0.542 121.192 120.570 0.134 0.000 2.208 334 I HA -0.286 4.082 4.170 0.331 0.000 0.245 334 I C 1.678 177.853 176.117 0.097 0.000 1.097 334 I CA 1.342 62.767 61.300 0.209 0.000 1.363 334 I CB -0.144 37.952 38.000 0.160 0.000 1.051 334 I HN 0.736 nan 8.210 nan 0.000 0.413 335 D N 0.166 120.567 120.400 0.001 0.000 2.218 335 D HA -0.207 4.631 4.640 0.331 0.000 0.204 335 D C 1.994 178.243 176.300 -0.085 0.000 0.976 335 D CA 0.998 54.963 54.000 -0.059 0.000 0.853 335 D CB -0.074 40.689 40.800 -0.063 0.000 0.939 335 D HN 0.446 nan 8.370 nan 0.000 0.481 336 E N -0.640 119.484 120.200 -0.127 0.000 2.051 336 E HA -0.119 4.429 4.350 0.331 0.000 0.189 336 E C 1.937 178.418 176.600 -0.200 0.000 0.979 336 E CA 0.617 56.887 56.400 -0.217 0.000 0.803 336 E CB -0.131 29.358 29.700 -0.351 0.000 0.761 336 E HN 0.325 nan 8.360 nan 0.000 0.451 337 W N 1.367 122.608 121.300 -0.098 0.000 2.338 337 W HA -0.177 4.682 4.660 0.332 0.000 0.304 337 W C 2.532 179.013 176.519 -0.062 0.000 1.212 337 W CA 1.196 58.474 57.345 -0.112 0.000 1.264 337 W CB -0.023 29.451 29.460 0.023 0.000 1.142 337 W HN 0.095 nan 8.180 nan 0.000 0.512 338 K N 0.048 120.503 120.400 0.091 0.000 2.057 338 K HA -0.182 4.336 4.320 0.331 0.000 0.206 338 K C 2.337 178.936 176.600 -0.002 0.000 1.050 338 K CA 1.623 57.757 56.287 -0.257 0.000 0.935 338 K CB -0.462 31.670 32.500 -0.614 0.000 0.715 338 K HN -0.040 nan 8.250 nan 0.000 0.439 339 S N 0.650 116.343 115.700 -0.013 0.000 2.368 339 S HA -0.076 4.593 4.470 0.331 0.000 0.225 339 S C 1.911 176.565 174.600 0.090 0.000 1.030 339 S CA 1.018 59.236 58.200 0.031 0.000 0.999 339 S CB -0.225 62.956 63.200 -0.031 0.000 0.844 339 S HN 0.329 nan 8.310 nan 0.000 0.459 340 L N 0.679 121.921 121.223 0.032 0.000 2.046 340 L HA -0.106 4.432 4.340 0.331 0.000 0.208 340 L C 2.780 179.817 176.870 0.278 0.000 1.077 340 L CA 1.632 56.494 54.840 0.037 0.000 0.747 340 L CB -1.105 40.764 42.059 -0.316 0.000 0.896 340 L HN 0.329 nan 8.230 nan 0.000 0.432 341 T N -1.364 113.423 114.554 0.388 0.000 2.708 341 T HA -0.266 4.282 4.350 0.331 0.000 0.266 341 T C 1.722 176.623 174.700 0.335 0.000 1.037 341 T CA 1.507 63.925 62.100 0.531 0.000 1.146 341 T CB -0.430 68.865 68.868 0.711 0.000 0.865 341 T HN 0.262 nan 8.240 nan 0.000 0.435 342 Y N 2.425 122.768 120.300 0.072 0.000 2.165 342 Y HA -0.208 4.541 4.550 0.330 0.000 0.286 342 Y C 2.098 177.901 175.900 -0.162 0.000 1.155 342 Y CA 1.407 59.288 58.100 -0.364 0.000 1.164 342 Y CB -0.542 37.631 38.460 -0.478 0.000 0.978 342 Y HN 0.173 nan 8.280 nan 0.000 0.513 343 D N -0.029 120.373 120.400 0.003 0.000 2.133 343 D HA -0.185 4.654 4.640 0.331 0.000 0.195 343 D C 1.975 178.251 176.300 -0.040 0.000 0.997 343 D CA 1.642 55.623 54.000 -0.032 0.000 0.840 343 D CB -0.153 40.684 40.800 0.061 0.000 0.947 343 D HN 0.476 nan 8.370 nan 0.000 0.452 344 E N 0.250 120.475 120.200 0.042 0.000 2.158 344 E HA -0.045 4.503 4.350 0.331 0.000 0.191 344 E C 2.445 179.059 176.600 0.023 0.000 0.982 344 E CA 0.092 56.527 56.400 0.059 0.000 0.823 344 E CB 0.004 29.756 29.700 0.086 0.000 0.766 344 E HN 0.166 nan 8.360 nan 0.000 0.468 345 V N 1.781 121.660 119.914 -0.059 0.000 2.295 345 V HA -0.227 4.091 4.120 0.331 0.000 0.246 345 V C 2.300 178.336 176.094 -0.096 0.000 1.049 345 V CA 1.187 63.432 62.300 -0.092 0.000 1.024 345 V CB -0.330 31.384 31.823 -0.183 0.000 0.648 345 V HN 0.205 nan 8.190 nan 0.000 0.447 346 I N 1.224 121.634 120.570 -0.265 0.000 2.394 346 I HA -0.127 4.241 4.170 0.331 0.000 0.251 346 I C 2.472 178.554 176.117 -0.057 0.000 1.136 346 I CA 2.068 63.234 61.300 -0.223 0.000 1.425 346 I CB -1.255 36.522 38.000 -0.372 0.000 1.079 346 I HN 0.539 nan 8.210 nan 0.000 0.425 347 S N -0.283 115.407 115.700 -0.017 0.000 2.593 347 S HA -0.005 4.663 4.470 0.331 0.000 0.217 347 S C 0.789 175.430 174.600 0.068 0.000 0.966 347 S CA -0.457 57.755 58.200 0.021 0.000 0.914 347 S CB -0.834 62.377 63.200 0.019 0.000 0.776 347 S HN 0.202 nan 8.310 nan 0.000 0.523 348 F N 3.002 122.938 119.950 -0.024 0.000 2.608 348 F HA 0.394 5.119 4.527 0.331 0.000 0.380 348 F C -0.363 175.442 175.800 0.008 0.000 1.083 348 F CA -0.300 57.699 58.000 -0.000 0.000 1.266 348 F CB 0.578 39.585 39.000 0.012 0.000 1.076 348 F HN -0.068 nan 8.300 nan 0.000 0.574 349 V N 8.468 127.852 119.914 -0.883 0.000 2.487 349 V HA 0.350 4.669 4.120 0.331 0.000 0.298 349 V C -1.958 173.441 176.094 -1.160 0.000 1.028 349 V CA -1.717 60.133 62.300 -0.750 0.000 0.860 349 V CB 1.514 33.130 31.823 -0.344 0.000 0.991 349 V HN 0.687 nan 8.190 nan 0.000 0.427 350 P HA 0.248 nan 4.420 nan 0.000 0.271 350 P C -2.508 174.675 177.300 -0.196 0.000 1.218 350 P CA -1.036 61.866 63.100 -0.331 0.000 0.780 350 P CB -0.123 31.600 31.700 0.039 0.000 0.901 351 P HA 0.135 nan 4.420 nan 0.000 0.270 351 P C -1.946 175.328 177.300 -0.043 0.000 1.227 351 P CA -0.766 62.306 63.100 -0.047 0.000 0.788 351 P CB -1.224 30.480 31.700 0.006 0.000 0.926 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 352 P CB 0.000 31.677 31.700 -0.039 0.000 0.726