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 2iap_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAQG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.088 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 3 I CB 0.000 37.940 38.000 -0.099 0.000 1.214 4 P HA 0.226 nan 4.420 nan 0.000 0.268 4 P C -0.797 176.505 177.300 0.003 0.000 1.204 4 P CA -0.047 63.048 63.100 -0.008 0.000 0.768 4 P CB 1.410 33.113 31.700 0.005 0.000 0.842 5 V N 4.376 124.296 119.914 0.011 0.000 2.604 5 V HA 0.464 4.631 4.120 0.078 0.000 0.305 5 V C 0.575 176.689 176.094 0.034 0.000 1.043 5 V CA -0.800 61.520 62.300 0.033 0.000 0.888 5 V CB 1.674 33.524 31.823 0.045 0.000 0.995 5 V HN 0.519 nan 8.190 nan 0.000 0.429 6 I N 0.555 121.155 120.570 0.050 0.000 2.648 6 I HA 0.725 4.942 4.170 0.078 0.000 0.304 6 I C -0.405 175.711 176.117 -0.002 0.000 1.009 6 I CA -0.513 60.811 61.300 0.040 0.000 1.114 6 I CB 2.307 40.361 38.000 0.090 0.000 1.293 6 I HN 0.594 nan 8.210 nan 0.000 0.449 7 E N 5.014 125.205 120.200 -0.015 0.000 3.303 7 E HA 0.341 4.738 4.350 0.078 0.000 0.215 7 E C -2.385 174.213 176.600 -0.002 0.000 1.181 7 E CA -1.622 54.748 56.400 -0.049 0.000 0.998 7 E CB 0.726 30.379 29.700 -0.078 0.000 1.312 7 E HN 0.579 nan 8.360 nan 0.000 0.412 8 P HA 0.056 nan 4.420 nan 0.000 0.272 8 P C -0.319 177.050 177.300 0.114 0.000 1.240 8 P CA -0.682 62.446 63.100 0.047 0.000 0.791 8 P CB 1.000 32.723 31.700 0.038 0.000 0.978 9 L N 1.700 122.989 121.223 0.111 0.000 2.418 9 L HA 0.265 4.652 4.340 0.078 0.000 0.274 9 L C -0.714 176.286 176.870 0.216 0.000 1.135 9 L CA 0.114 55.052 54.840 0.163 0.000 0.870 9 L CB -0.957 41.170 42.059 0.114 0.000 1.154 9 L HN 0.143 nan 8.230 nan 0.000 0.462 10 F N 3.681 123.673 119.950 0.070 0.000 2.405 10 F HA 0.366 4.940 4.527 0.078 0.000 0.355 10 F C 0.726 176.775 175.800 0.416 0.000 1.121 10 F CA -0.437 57.688 58.000 0.209 0.000 1.112 10 F CB 1.340 40.330 39.000 -0.016 0.000 1.126 10 F HN 0.418 nan 8.300 nan 0.000 0.481 11 T N 3.804 118.651 114.554 0.488 0.000 2.795 11 T HA 0.189 4.586 4.350 0.078 0.000 0.282 11 T C -0.218 174.663 174.700 0.301 0.000 0.980 11 T CA -0.818 61.488 62.100 0.342 0.000 1.012 11 T CB 1.166 70.114 68.868 0.133 0.000 0.936 11 T HN 0.297 nan 8.240 nan 0.000 0.457 12 K N 2.497 122.915 120.400 0.030 0.000 2.436 12 K HA 0.208 4.575 4.320 0.078 0.000 0.275 12 K C 0.322 176.802 176.600 -0.199 0.000 0.999 12 K CA 0.208 56.224 56.287 -0.453 0.000 0.980 12 K CB 0.159 32.308 32.500 -0.586 0.000 0.919 12 K HN 0.318 nan 8.250 nan 0.000 0.484 13 V N 1.627 121.421 119.914 -0.201 0.000 2.854 13 V HA 0.194 4.361 4.120 0.078 0.000 0.236 13 V C 0.582 176.656 176.094 -0.032 0.000 1.157 13 V CA 0.920 63.207 62.300 -0.021 0.000 1.187 13 V CB 0.652 32.559 31.823 0.140 0.000 0.949 13 V HN 0.916 nan 8.190 nan 0.000 0.488 14 T N -0.732 113.775 114.554 -0.080 0.000 2.802 14 T HA 0.517 4.914 4.350 0.078 0.000 0.311 14 T C -1.819 172.816 174.700 -0.110 0.000 1.405 14 T CA -0.497 61.567 62.100 -0.060 0.000 1.016 14 T CB 2.219 71.097 68.868 0.017 0.000 1.352 14 T HN 0.381 nan 8.240 nan 0.000 0.498 15 E N 0.401 120.553 120.200 -0.080 0.000 2.450 15 E HA 0.435 4.832 4.350 0.078 0.000 0.272 15 E C -1.237 175.340 176.600 -0.037 0.000 0.967 15 E CA -1.025 55.330 56.400 -0.075 0.000 0.818 15 E CB 1.093 30.739 29.700 -0.090 0.000 1.401 15 E HN 0.744 nan 8.360 nan 0.000 0.450 16 D N 0.572 120.956 120.400 -0.026 0.000 2.705 16 D HA -0.177 4.510 4.640 0.078 0.000 0.240 16 D C -0.799 175.493 176.300 -0.013 0.000 1.137 16 D CA 0.886 54.876 54.000 -0.016 0.000 0.677 16 D CB -1.320 39.469 40.800 -0.018 0.000 1.049 16 D HN 0.286 nan 8.370 nan 0.000 0.427 17 I N 0.291 120.858 120.570 -0.005 0.000 2.502 17 I HA 0.200 4.417 4.170 0.078 0.000 0.276 17 I C -2.273 173.842 176.117 -0.002 0.000 1.057 17 I CA -1.825 59.473 61.300 -0.003 0.000 1.163 17 I CB 1.573 39.578 38.000 0.008 0.000 1.288 17 I HN -0.339 nan 8.210 nan 0.000 0.479 18 P HA -0.001 nan 4.420 nan 0.000 0.253 18 P C 0.947 178.205 177.300 -0.069 0.000 1.170 18 P CA 0.840 63.917 63.100 -0.038 0.000 0.806 18 P CB 0.255 31.932 31.700 -0.037 0.000 0.775 19 G N 3.298 112.015 108.800 -0.138 0.000 2.176 19 G HA2 -0.208 3.799 3.960 0.078 0.000 0.252 19 G HA3 -0.208 3.799 3.960 0.078 0.000 0.252 19 G C 0.467 175.357 174.900 -0.017 0.000 1.024 19 G CA -0.211 44.684 45.100 -0.341 0.000 0.755 19 G HN 0.814 nan 8.290 nan 0.000 0.507 20 A N -0.299 122.586 122.820 0.110 0.000 2.592 20 A HA 0.437 4.804 4.320 0.078 0.000 0.250 20 A C 0.849 178.601 177.584 0.279 0.000 1.017 20 A CA 1.880 54.021 52.037 0.173 0.000 0.794 20 A CB -0.039 19.051 19.000 0.151 0.000 0.917 20 A HN 1.948 nan 8.150 nan 0.000 0.515 21 Q N 0.989 120.901 119.800 0.186 0.000 2.819 21 Q HA 0.559 4.946 4.340 0.078 0.000 0.335 21 Q C 0.421 176.476 176.000 0.091 0.000 0.779 21 Q CA -0.586 55.325 55.803 0.179 0.000 0.848 21 Q CB 0.092 28.971 28.738 0.235 0.000 1.332 21 Q HN 2.205 nan 8.270 nan 0.000 0.505 22 G N 1.515 110.367 108.800 0.085 0.000 2.356 22 G HA2 -0.193 3.814 3.960 0.078 0.000 0.296 22 G HA3 -0.193 3.814 3.960 0.078 0.000 0.296 22 G C -2.187 172.685 174.900 -0.046 0.000 1.022 22 G CA 0.195 45.309 45.100 0.024 0.000 0.961 22 G HN 0.531 nan 8.290 nan 0.000 0.510 23 P HA 0.470 nan 4.420 nan 0.000 0.271 23 P C -0.114 177.069 177.300 -0.195 0.000 1.216 23 P CA 0.091 63.164 63.100 -0.045 0.000 0.771 23 P CB 2.143 34.066 31.700 0.371 0.000 0.864 24 V N 4.641 124.328 119.914 -0.378 0.000 3.147 24 V HA 0.533 4.700 4.120 0.078 0.000 0.299 24 V C -1.725 174.299 176.094 -0.118 0.000 1.302 24 V CA -0.768 61.290 62.300 -0.404 0.000 1.015 24 V CB 1.984 33.649 31.823 -0.263 0.000 1.086 24 V HN 0.272 nan 8.190 nan 0.000 0.437 25 F N 4.083 124.171 119.950 0.230 0.000 2.495 25 F HA 0.609 5.183 4.527 0.078 0.000 0.327 25 F C 0.319 176.291 175.800 0.287 0.000 1.103 25 F CA -0.384 57.818 58.000 0.337 0.000 0.949 25 F CB 1.711 40.914 39.000 0.339 0.000 1.142 25 F HN 0.794 nan 8.300 nan 0.000 0.457 26 D N 1.424 122.113 120.400 0.481 0.000 2.478 26 D HA 0.180 4.867 4.640 0.078 0.000 0.274 26 D C 0.520 176.983 176.300 0.272 0.000 1.234 26 D CA -0.448 53.748 54.000 0.327 0.000 1.069 26 D CB 0.543 41.522 40.800 0.297 0.000 1.113 26 D HN 0.426 nan 8.370 nan 0.000 0.571 27 K N -1.227 119.283 120.400 0.184 0.000 2.442 27 K HA 0.030 4.397 4.320 0.078 0.000 0.198 27 K C 0.761 177.435 176.600 0.124 0.000 1.042 27 K CA 0.594 56.959 56.287 0.129 0.000 0.958 27 K CB -0.074 32.475 32.500 0.081 0.000 0.766 27 K HN 0.278 nan 8.250 nan 0.000 0.474 28 N N -0.442 118.350 118.700 0.153 0.000 2.236 28 N HA 0.045 4.832 4.740 0.078 0.000 0.196 28 N C 0.682 176.283 175.510 0.151 0.000 1.114 28 N CA 0.768 53.896 53.050 0.130 0.000 0.859 28 N CB 1.445 40.004 38.487 0.120 0.000 0.982 28 N HN 0.294 nan 8.380 nan 0.000 0.493 29 G N 0.797 109.727 108.800 0.216 0.000 2.157 29 G HA2 -0.224 3.783 3.960 0.078 0.000 0.248 29 G HA3 -0.224 3.783 3.960 0.078 0.000 0.248 29 G C -0.443 174.692 174.900 0.393 0.000 0.979 29 G CA -0.136 45.125 45.100 0.268 0.000 0.650 29 G HN 0.238 nan 8.290 nan 0.000 0.529 30 D N -0.438 120.139 120.400 0.295 0.000 2.341 30 D HA 0.507 5.194 4.640 0.078 0.000 0.245 30 D C 0.031 176.343 176.300 0.021 0.000 1.106 30 D CA -0.055 54.013 54.000 0.114 0.000 0.905 30 D CB 0.896 41.684 40.800 -0.020 0.000 1.202 30 D HN 0.164 nan 8.370 nan 0.000 0.426 31 F N 2.077 121.723 119.950 -0.507 0.000 2.421 31 F HA 0.384 4.957 4.527 0.077 0.000 0.337 31 F C -0.982 174.347 175.800 -0.784 0.000 1.105 31 F CA -0.575 56.930 58.000 -0.826 0.000 1.049 31 F CB 0.689 39.119 39.000 -0.951 0.000 1.139 31 F HN 0.200 nan 8.300 nan 0.000 0.479 32 Y N 5.946 125.608 120.300 -1.064 0.000 2.545 32 Y HA 0.672 5.269 4.550 0.078 0.000 0.348 32 Y C -0.312 175.003 175.900 -0.974 0.000 1.002 32 Y CA -1.271 56.364 58.100 -0.776 0.000 1.039 32 Y CB 1.785 39.999 38.460 -0.409 0.000 1.271 32 Y HN 0.525 nan 8.280 nan 0.000 0.467 33 I N -0.627 119.690 120.570 -0.422 0.000 3.195 33 I HA 0.911 5.128 4.170 0.078 0.000 0.313 33 I C -1.300 174.736 176.117 -0.135 0.000 1.237 33 I CA -1.574 59.548 61.300 -0.297 0.000 0.963 33 I CB 2.324 40.181 38.000 -0.238 0.000 1.278 33 I HN 0.389 nan 8.210 nan 0.000 0.460 34 V N -0.036 119.832 119.914 -0.076 0.000 2.715 34 V HA 0.952 5.119 4.120 0.078 0.000 0.310 34 V C -0.068 176.013 176.094 -0.021 0.000 1.054 34 V CA -0.423 61.846 62.300 -0.052 0.000 0.928 34 V CB 1.454 33.248 31.823 -0.048 0.000 1.007 34 V HN 1.121 nan 8.190 nan 0.000 0.437 35 A N 4.505 127.304 122.820 -0.034 0.000 2.802 35 A HA 0.703 5.070 4.320 0.078 0.000 0.344 35 A C -1.336 176.223 177.584 -0.042 0.000 1.215 35 A CA -1.378 50.643 52.037 -0.028 0.000 0.821 35 A CB 0.505 19.484 19.000 -0.035 0.000 1.099 35 A HN 0.762 nan 8.150 nan 0.000 0.479 36 P HA -0.182 nan 4.420 nan 0.000 0.220 36 P C 0.532 177.797 177.300 -0.059 0.000 1.148 36 P CA 1.284 64.358 63.100 -0.042 0.000 0.803 36 P CB 0.332 32.029 31.700 -0.005 0.000 0.782 37 E N -0.386 119.779 120.200 -0.059 0.000 2.437 37 E HA 0.130 4.527 4.350 0.078 0.000 0.189 37 E C 0.028 176.597 176.600 -0.051 0.000 1.054 37 E CA -0.318 56.047 56.400 -0.059 0.000 0.874 37 E CB 0.230 29.890 29.700 -0.066 0.000 1.011 37 E HN 0.067 nan 8.360 nan 0.000 0.474 38 V N 2.264 122.146 119.914 -0.053 0.000 2.572 38 V HA 0.034 4.201 4.120 0.078 0.000 0.291 38 V C 0.296 176.360 176.094 -0.049 0.000 1.039 38 V CA 0.516 62.788 62.300 -0.046 0.000 1.055 38 V CB 0.744 32.539 31.823 -0.047 0.000 0.969 38 V HN 0.161 nan 8.190 nan 0.000 0.482 39 E N 3.047 123.223 120.200 -0.040 0.000 2.312 39 E HA 0.665 5.062 4.350 0.078 0.000 0.267 39 E C -1.577 175.003 176.600 -0.034 0.000 0.894 39 E CA -0.825 55.551 56.400 -0.040 0.000 0.773 39 E CB 2.805 32.485 29.700 -0.033 0.000 1.241 39 E HN 0.379 nan 8.360 nan 0.000 0.432 40 V N 2.622 122.515 119.914 -0.035 0.000 2.380 40 V HA 0.195 4.362 4.120 0.078 0.000 0.286 40 V C -0.400 175.676 176.094 -0.029 0.000 1.015 40 V CA -0.657 61.624 62.300 -0.031 0.000 0.834 40 V CB 0.550 32.352 31.823 -0.035 0.000 1.009 40 V HN 0.854 nan 8.190 nan 0.000 0.428 41 N N 3.952 122.639 118.700 -0.022 0.000 2.758 41 N HA -0.209 4.578 4.740 0.078 0.000 0.248 41 N C 1.126 176.626 175.510 -0.017 0.000 1.076 41 N CA 0.737 53.776 53.050 -0.019 0.000 0.696 41 N CB -0.866 37.608 38.487 -0.021 0.000 0.979 41 N HN 1.355 nan 8.380 nan 0.000 0.550 42 G N -1.747 107.044 108.800 -0.015 0.000 2.184 42 G HA2 -0.382 3.625 3.960 0.078 0.000 0.264 42 G HA3 -0.382 3.625 3.960 0.078 0.000 0.264 42 G C 0.122 175.013 174.900 -0.015 0.000 0.975 42 G CA 1.046 46.141 45.100 -0.010 0.000 0.642 42 G HN 0.357 nan 8.290 nan 0.000 0.536 43 K N 0.821 121.205 120.400 -0.027 0.000 2.123 43 K HA 0.630 4.997 4.320 0.078 0.000 0.259 43 K C -2.430 174.139 176.600 -0.052 0.000 0.960 43 K CA -2.433 53.832 56.287 -0.037 0.000 0.872 43 K CB 1.052 33.525 32.500 -0.045 0.000 1.079 43 K HN -0.039 nan 8.250 nan 0.000 0.440 44 P HA 0.041 nan 4.420 nan 0.000 0.264 44 P C -0.930 176.325 177.300 -0.076 0.000 1.193 44 P CA 0.222 63.266 63.100 -0.093 0.000 0.763 44 P CB 0.639 32.261 31.700 -0.129 0.000 0.810 45 A N 3.425 126.199 122.820 -0.077 0.000 2.958 45 A HA 0.491 4.858 4.320 0.078 0.000 0.214 45 A C 0.741 178.277 177.584 -0.080 0.000 0.902 45 A CA -0.155 51.839 52.037 -0.072 0.000 1.136 45 A CB -0.371 18.595 19.000 -0.057 0.000 1.250 45 A HN 0.568 nan 8.150 nan 0.000 0.497 46 G N 0.094 108.837 108.800 -0.095 0.000 2.562 46 G HA2 0.406 4.413 3.960 0.078 0.000 0.233 46 G HA3 0.406 4.413 3.960 0.078 0.000 0.233 46 G C -0.134 174.702 174.900 -0.106 0.000 1.266 46 G CA 0.234 45.276 45.100 -0.096 0.000 0.852 46 G HN 0.573 nan 8.290 nan 0.000 0.581 47 E N -0.519 119.626 120.200 -0.092 0.000 2.336 47 E HA 0.531 4.928 4.350 0.078 0.000 0.267 47 E C -0.754 175.791 176.600 -0.091 0.000 0.906 47 E CA -0.729 55.616 56.400 -0.093 0.000 0.781 47 E CB 2.557 32.216 29.700 -0.068 0.000 1.261 47 E HN 0.340 nan 8.360 nan 0.000 0.436 48 I N 2.527 123.042 120.570 -0.092 0.000 2.418 48 I HA 0.304 4.521 4.170 0.078 0.000 0.287 48 I C -1.214 174.881 176.117 -0.036 0.000 1.008 48 I CA -0.625 60.628 61.300 -0.078 0.000 1.104 48 I CB 0.783 38.720 38.000 -0.106 0.000 1.264 48 I HN 0.170 nan 8.210 nan 0.000 0.438 49 L N 6.088 127.292 121.223 -0.032 0.000 2.341 49 L HA 0.602 4.989 4.340 0.078 0.000 0.267 49 L C -0.105 176.738 176.870 -0.044 0.000 1.009 49 L CA -0.556 54.265 54.840 -0.031 0.000 0.819 49 L CB 1.589 43.611 42.059 -0.061 0.000 1.323 49 L HN 0.485 nan 8.230 nan 0.000 0.425 50 R N 1.848 122.291 120.500 -0.095 0.000 2.393 50 R HA 0.671 5.058 4.340 0.078 0.000 0.310 50 R C -1.396 174.770 176.300 -0.224 0.000 0.968 50 R CA -0.613 55.303 56.100 -0.306 0.000 0.867 50 R CB 0.950 31.082 30.300 -0.280 0.000 1.124 50 R HN 0.470 nan 8.270 nan 0.000 0.450 51 I N 3.310 123.730 120.570 -0.250 0.000 2.378 51 I HA 0.168 4.385 4.170 0.078 0.000 0.291 51 I C -0.381 175.712 176.117 -0.039 0.000 0.992 51 I CA -0.886 60.371 61.300 -0.072 0.000 1.154 51 I CB 1.408 39.459 38.000 0.085 0.000 1.315 51 I HN 0.694 nan 8.210 nan 0.000 0.448 52 D N 5.671 126.060 120.400 -0.018 0.000 2.352 52 D HA 0.237 4.924 4.640 0.078 0.000 0.245 52 D C 1.216 177.537 176.300 0.036 0.000 1.224 52 D CA -0.196 53.803 54.000 -0.002 0.000 0.879 52 D CB 0.810 41.608 40.800 -0.004 0.000 1.057 52 D HN 0.431 nan 8.370 nan 0.000 0.491 53 L N 3.289 124.544 121.223 0.053 0.000 2.265 53 L HA -0.119 4.268 4.340 0.078 0.000 0.215 53 L C 2.138 179.053 176.870 0.074 0.000 1.117 53 L CA 0.860 55.750 54.840 0.084 0.000 0.782 53 L CB -0.230 41.893 42.059 0.105 0.000 0.914 53 L HN 0.475 nan 8.230 nan 0.000 0.441 54 K N -0.563 119.868 120.400 0.053 0.000 2.167 54 K HA -0.065 4.302 4.320 0.078 0.000 0.203 54 K C 1.990 178.610 176.600 0.032 0.000 1.052 54 K CA 1.751 58.064 56.287 0.042 0.000 0.956 54 K CB 0.088 32.608 32.500 0.034 0.000 0.735 54 K HN 0.430 nan 8.250 nan 0.000 0.451 55 T N -4.681 109.889 114.554 0.026 0.000 2.969 55 T HA 0.213 4.610 4.350 0.078 0.000 0.250 55 T C 1.405 176.113 174.700 0.014 0.000 1.021 55 T CA 0.538 62.648 62.100 0.017 0.000 1.003 55 T CB 0.903 69.777 68.868 0.010 0.000 1.040 55 T HN 0.257 nan 8.240 nan 0.000 0.492 56 G N 1.779 110.592 108.800 0.023 0.000 2.176 56 G HA2 -0.244 3.763 3.960 0.078 0.000 0.253 56 G HA3 -0.244 3.763 3.960 0.078 0.000 0.253 56 G C 0.009 174.914 174.900 0.008 0.000 0.979 56 G CA 0.103 45.216 45.100 0.021 0.000 0.641 56 G HN 0.671 nan 8.290 nan 0.000 0.530 57 K N 1.017 121.419 120.400 0.003 0.000 2.401 57 K HA 0.315 4.682 4.320 0.078 0.000 0.278 57 K C 0.518 177.110 176.600 -0.013 0.000 1.018 57 K CA 0.351 56.634 56.287 -0.007 0.000 0.981 57 K CB 0.432 32.928 32.500 -0.007 0.000 0.933 57 K HN 0.308 nan 8.250 nan 0.000 0.477 58 K N 1.460 121.849 120.400 -0.018 0.000 2.110 58 K HA 0.293 4.660 4.320 0.078 0.000 0.263 58 K C -0.531 176.051 176.600 -0.030 0.000 0.975 58 K CA -0.509 55.761 56.287 -0.028 0.000 0.895 58 K CB 1.723 34.207 32.500 -0.026 0.000 1.060 58 K HN 0.359 nan 8.250 nan 0.000 0.448 59 T N 1.141 115.672 114.554 -0.039 0.000 2.949 59 T HA 0.167 4.564 4.350 0.078 0.000 0.300 59 T C -0.789 173.896 174.700 -0.025 0.000 0.988 59 T CA -0.685 61.398 62.100 -0.028 0.000 0.993 59 T CB 1.197 70.049 68.868 -0.028 0.000 0.984 59 T HN 0.186 nan 8.240 nan 0.000 0.442 60 V N 5.938 125.841 119.914 -0.020 0.000 2.387 60 V HA 0.180 4.347 4.120 0.078 0.000 0.260 60 V C 1.600 177.690 176.094 -0.007 0.000 1.054 60 V CA -0.019 62.269 62.300 -0.020 0.000 0.967 60 V CB -0.176 31.631 31.823 -0.026 0.000 1.036 60 V HN 0.900 nan 8.190 nan 0.000 0.481 61 I N 1.765 122.339 120.570 0.006 0.000 3.035 61 I HA 0.268 4.485 4.170 0.078 0.000 0.271 61 I C 0.790 176.911 176.117 0.007 0.000 1.190 61 I CA 0.604 61.918 61.300 0.023 0.000 1.472 61 I CB 0.382 38.423 38.000 0.068 0.000 1.116 61 I HN 0.588 nan 8.210 nan 0.000 0.443 62 C N 1.467 120.751 119.300 -0.026 0.000 2.608 62 C HA 0.501 5.008 4.460 0.078 0.000 0.325 62 C C -0.579 174.342 174.990 -0.115 0.000 1.147 62 C CA -0.745 58.235 59.018 -0.063 0.000 1.359 62 C CB 1.427 29.106 27.740 -0.100 0.000 1.912 62 C HN 0.440 nan 8.230 nan 0.000 0.466 63 K N 5.921 126.248 120.400 -0.122 0.000 2.753 63 K HA 0.350 4.717 4.320 0.078 0.000 0.185 63 K C -2.356 174.127 176.600 -0.196 0.000 1.071 63 K CA -0.986 55.221 56.287 -0.134 0.000 0.999 63 K CB 0.927 33.386 32.500 -0.069 0.000 1.244 63 K HN 0.645 nan 8.250 nan 0.000 0.594 64 P HA -0.041 nan 4.420 nan 0.000 0.264 64 P C -1.091 176.055 177.300 -0.256 0.000 1.193 64 P CA 0.246 62.921 63.100 -0.708 0.000 0.763 64 P CB 0.886 31.937 31.700 -1.082 0.000 0.810 65 E N 1.717 121.922 120.200 0.008 0.000 2.343 65 E HA 0.566 4.963 4.350 0.078 0.000 0.278 65 E C -1.756 174.990 176.600 0.244 0.000 0.910 65 E CA -1.143 55.318 56.400 0.103 0.000 0.757 65 E CB 1.474 31.210 29.700 0.060 0.000 1.218 65 E HN 0.051 nan 8.360 nan 0.000 0.435 66 V N 3.364 123.394 119.914 0.194 0.000 2.447 66 V HA 0.382 4.549 4.120 0.078 0.000 0.292 66 V C -0.462 175.747 176.094 0.192 0.000 1.021 66 V CA -1.069 61.340 62.300 0.181 0.000 0.850 66 V CB 1.111 33.029 31.823 0.159 0.000 1.005 66 V HN 0.837 nan 8.190 nan 0.000 0.426 67 N N 3.870 122.649 118.700 0.132 0.000 2.725 67 N HA -0.212 4.575 4.740 0.078 0.000 0.249 67 N C 1.172 176.727 175.510 0.076 0.000 1.103 67 N CA 1.679 54.806 53.050 0.129 0.000 0.707 67 N CB -1.182 37.421 38.487 0.194 0.000 1.043 67 N HN 1.600 nan 8.380 nan 0.000 0.553 68 G N -2.096 106.710 108.800 0.010 0.000 2.176 68 G HA2 -0.366 3.641 3.960 0.078 0.000 0.253 68 G HA3 -0.366 3.641 3.960 0.078 0.000 0.253 68 G C -0.224 174.538 174.900 -0.230 0.000 0.979 68 G CA 0.375 45.398 45.100 -0.128 0.000 0.641 68 G HN 0.450 nan 8.290 nan 0.000 0.530 69 Y N 1.738 122.036 120.300 -0.003 0.000 2.425 69 Y HA 0.517 5.114 4.550 0.079 0.000 0.347 69 Y C 1.353 177.234 175.900 -0.033 0.000 0.976 69 Y CA -0.073 58.017 58.100 -0.018 0.000 1.190 69 Y CB 1.207 39.659 38.460 -0.013 0.000 1.136 69 Y HN 0.296 nan 8.280 nan 0.000 0.517 70 G N 1.910 110.736 108.800 0.044 0.000 2.441 70 G HA2 0.393 4.400 3.960 0.078 0.000 0.243 70 G HA3 0.393 4.400 3.960 0.078 0.000 0.243 70 G C 0.434 175.313 174.900 -0.036 0.000 1.281 70 G CA -0.174 44.917 45.100 -0.014 0.000 0.854 70 G HN 0.824 nan 8.290 nan 0.000 0.560 71 G N -0.632 108.115 108.800 -0.088 0.000 2.528 71 G HA2 0.498 4.505 3.960 0.078 0.000 0.289 71 G HA3 0.498 4.505 3.960 0.078 0.000 0.289 71 G C -0.179 174.642 174.900 -0.132 0.000 1.192 71 G CA -0.756 44.272 45.100 -0.119 0.000 0.921 71 G HN 0.606 nan 8.290 nan 0.000 0.512 72 I N 2.025 122.516 120.570 -0.130 0.000 2.862 72 I HA 0.198 4.415 4.170 0.078 0.000 0.285 72 I C -2.238 173.828 176.117 -0.085 0.000 1.339 72 I CA -1.623 59.606 61.300 -0.118 0.000 1.002 72 I CB 1.953 39.861 38.000 -0.154 0.000 1.618 72 I HN 0.231 nan 8.210 nan 0.000 0.593 73 P HA 0.014 nan 4.420 nan 0.000 0.262 73 P C 0.335 177.609 177.300 -0.044 0.000 1.199 73 P CA 0.368 63.414 63.100 -0.091 0.000 0.763 73 P CB 1.765 33.391 31.700 -0.124 0.000 0.790 74 A N 3.389 126.194 122.820 -0.025 0.000 2.226 74 A HA 0.553 4.920 4.320 0.078 0.000 0.207 74 A C 0.891 178.492 177.584 0.027 0.000 1.293 74 A CA 0.712 52.761 52.037 0.020 0.000 0.968 74 A CB 0.243 19.267 19.000 0.040 0.000 1.044 74 A HN 0.607 nan 8.150 nan 0.000 0.493 75 G N -1.506 107.294 108.800 0.000 0.000 2.720 75 G HA2 0.499 4.506 3.960 0.078 0.000 0.295 75 G HA3 0.499 4.506 3.960 0.078 0.000 0.295 75 G C -1.237 173.657 174.900 -0.009 0.000 1.437 75 G CA -0.178 44.928 45.100 0.010 0.000 0.886 75 G HN 0.436 nan 8.290 nan 0.000 0.509 76 C N 0.067 119.365 119.300 -0.003 0.000 2.994 76 C HA 0.911 5.418 4.460 0.078 0.000 0.304 76 C C -0.946 174.076 174.990 0.053 0.000 1.273 76 C CA -0.985 58.032 59.018 -0.002 0.000 1.537 76 C CB 2.086 29.787 27.740 -0.065 0.000 2.001 76 C HN 0.725 nan 8.230 nan 0.000 0.471 77 Q N 0.472 120.354 119.800 0.136 0.000 2.309 77 Q HA 0.344 4.731 4.340 0.078 0.000 0.273 77 Q C -1.120 175.134 176.000 0.424 0.000 1.040 77 Q CA -0.170 55.809 55.803 0.293 0.000 0.834 77 Q CB 2.122 31.014 28.738 0.257 0.000 1.345 77 Q HN 0.958 nan 8.270 nan 0.000 0.414 78 C N 1.959 121.511 119.300 0.420 0.000 2.388 78 C HA 0.392 4.899 4.460 0.078 0.000 0.362 78 C C 0.415 175.657 174.990 0.419 0.000 1.266 78 C CA -0.054 59.177 59.018 0.354 0.000 2.028 78 C CB 0.374 28.262 27.740 0.247 0.000 2.440 78 C HN 0.785 nan 8.230 nan 0.000 0.547 79 D N 1.987 122.622 120.400 0.391 0.000 2.358 79 D HA 0.225 4.912 4.640 0.078 0.000 0.244 79 D C 1.024 177.316 176.300 -0.014 0.000 1.163 79 D CA -0.079 54.057 54.000 0.228 0.000 0.945 79 D CB 0.709 41.789 40.800 0.466 0.000 1.152 79 D HN 0.688 nan 8.370 nan 0.000 0.451 80 R N 0.686 121.047 120.500 -0.232 0.000 2.062 80 R HA -0.012 4.375 4.340 0.078 0.000 0.218 80 R C 0.767 176.961 176.300 -0.177 0.000 1.161 80 R CA 0.425 56.290 56.100 -0.391 0.000 0.994 80 R CB -0.020 29.666 30.300 -1.022 0.000 0.888 80 R HN 0.408 nan 8.270 nan 0.000 0.442 81 D N 0.513 120.849 120.400 -0.107 0.000 2.351 81 D HA 0.021 4.708 4.640 0.078 0.000 0.216 81 D C -0.276 176.048 176.300 0.039 0.000 0.968 81 D CA 0.975 54.965 54.000 -0.016 0.000 0.899 81 D CB 0.440 41.252 40.800 0.020 0.000 0.907 81 D HN 0.314 nan 8.370 nan 0.000 0.514 82 A N 0.008 122.860 122.820 0.053 0.000 2.566 82 A HA 0.288 4.655 4.320 0.078 0.000 0.297 82 A C -0.698 176.926 177.584 0.067 0.000 1.059 82 A CA -0.767 51.309 52.037 0.065 0.000 0.691 82 A CB 0.943 19.991 19.000 0.081 0.000 1.282 82 A HN 0.004 nan 8.150 nan 0.000 0.401 83 N N 2.108 120.841 118.700 0.055 0.000 2.671 83 N HA 0.125 4.912 4.740 0.078 0.000 0.274 83 N C -0.333 175.199 175.510 0.037 0.000 1.188 83 N CA 0.240 53.324 53.050 0.058 0.000 1.065 83 N CB 0.085 38.609 38.487 0.063 0.000 1.415 83 N HN 0.730 nan 8.380 nan 0.000 0.511 84 Q N 2.334 122.162 119.800 0.047 0.000 2.416 84 Q HA 0.436 4.823 4.340 0.078 0.000 0.281 84 Q C -1.447 174.558 176.000 0.010 0.000 1.067 84 Q CA -0.954 54.840 55.803 -0.015 0.000 0.809 84 Q CB 1.462 30.176 28.738 -0.039 0.000 1.418 84 Q HN 0.228 nan 8.270 nan 0.000 0.411 85 L N 1.653 122.811 121.223 -0.109 0.000 2.309 85 L HA 0.531 4.918 4.340 0.078 0.000 0.282 85 L C -0.899 175.909 176.870 -0.104 0.000 1.036 85 L CA -0.750 54.053 54.840 -0.062 0.000 0.806 85 L CB 0.845 42.770 42.059 -0.223 0.000 1.220 85 L HN 0.588 nan 8.230 nan 0.000 0.429 86 F N 2.426 122.405 119.950 0.050 0.000 2.391 86 F HA 0.387 4.961 4.527 0.078 0.000 0.359 86 F C 0.020 175.780 175.800 -0.065 0.000 1.122 86 F CA -0.514 57.485 58.000 -0.001 0.000 1.120 86 F CB 1.574 40.579 39.000 0.009 0.000 1.142 86 F HN 0.045 nan 8.300 nan 0.000 0.483 87 V N 4.128 124.036 119.914 -0.010 0.000 2.384 87 V HA 0.584 4.751 4.120 0.078 0.000 0.287 87 V C 0.109 176.167 176.094 -0.060 0.000 1.020 87 V CA -1.101 61.169 62.300 -0.050 0.000 0.850 87 V CB 1.293 33.051 31.823 -0.108 0.000 0.987 87 V HN 0.821 nan 8.190 nan 0.000 0.436 88 A N 3.703 126.493 122.820 -0.050 0.000 2.409 88 A HA 0.463 4.830 4.320 0.078 0.000 0.267 88 A C -0.087 177.457 177.584 -0.066 0.000 1.127 88 A CA -0.058 51.941 52.037 -0.063 0.000 0.795 88 A CB 0.145 19.115 19.000 -0.049 0.000 1.061 88 A HN 0.820 nan 8.150 nan 0.000 0.502 89 D N 2.610 122.963 120.400 -0.077 0.000 2.502 89 D HA 0.344 5.031 4.640 0.078 0.000 0.249 89 D C 0.545 176.818 176.300 -0.045 0.000 1.092 89 D CA -0.554 53.402 54.000 -0.074 0.000 0.839 89 D CB 1.624 42.363 40.800 -0.101 0.000 1.264 89 D HN 0.391 nan 8.370 nan 0.000 0.511 90 M N 3.060 122.652 119.600 -0.014 0.000 2.460 90 M HA -0.007 4.520 4.480 0.078 0.000 0.263 90 M C 1.503 177.855 176.300 0.087 0.000 1.071 90 M CA 1.148 56.486 55.300 0.063 0.000 1.096 90 M CB 0.142 32.826 32.600 0.140 0.000 1.408 90 M HN 0.243 nan 8.290 nan 0.000 0.463 91 R N -1.509 118.983 120.500 -0.013 0.000 2.257 91 R HA 0.325 4.712 4.340 0.078 0.000 0.195 91 R C 1.438 177.719 176.300 -0.032 0.000 0.921 91 R CA 0.702 56.791 56.100 -0.019 0.000 1.069 91 R CB -0.058 30.193 30.300 -0.081 0.000 1.115 91 R HN 0.364 nan 8.270 nan 0.000 0.571 92 L N -0.489 120.705 121.223 -0.048 0.000 2.693 92 L HA 0.308 4.695 4.340 0.078 0.000 0.235 92 L C 1.166 177.992 176.870 -0.074 0.000 1.127 92 L CA 0.380 55.190 54.840 -0.050 0.000 0.914 92 L CB 0.269 42.307 42.059 -0.035 0.000 1.193 92 L HN 0.304 nan 8.230 nan 0.000 0.502 93 G N 1.289 110.035 108.800 -0.090 0.000 2.650 93 G HA2 -0.295 3.712 3.960 0.078 0.000 0.264 93 G HA3 -0.295 3.712 3.960 0.078 0.000 0.264 93 G C -0.767 174.040 174.900 -0.156 0.000 1.263 93 G CA 0.006 45.020 45.100 -0.143 0.000 0.960 93 G HN 0.021 nan 8.290 nan 0.000 0.548 94 L N 1.229 122.339 121.223 -0.188 0.000 2.341 94 L HA 0.858 5.245 4.340 0.078 0.000 0.278 94 L C -0.257 176.524 176.870 -0.148 0.000 1.005 94 L CA -0.665 54.068 54.840 -0.179 0.000 0.818 94 L CB 1.372 43.271 42.059 -0.267 0.000 1.259 94 L HN 0.630 nan 8.230 nan 0.000 0.418 95 L N 5.021 126.176 121.223 -0.114 0.000 2.341 95 L HA 0.722 5.109 4.340 0.078 0.000 0.267 95 L C -0.975 175.774 176.870 -0.203 0.000 1.009 95 L CA -1.174 53.614 54.840 -0.087 0.000 0.819 95 L CB 2.208 44.245 42.059 -0.036 0.000 1.323 95 L HN 0.228 nan 8.230 nan 0.000 0.425 96 V N 2.410 122.179 119.914 -0.241 0.000 2.378 96 V HA 0.417 4.584 4.120 0.078 0.000 0.288 96 V C -0.292 175.678 176.094 -0.206 0.000 1.016 96 V CA -0.574 61.445 62.300 -0.469 0.000 0.840 96 V CB 1.998 33.467 31.823 -0.591 0.000 0.994 96 V HN 0.418 nan 8.190 nan 0.000 0.431 97 V N 5.059 124.853 119.914 -0.200 0.000 2.417 97 V HA 0.463 4.630 4.120 0.078 0.000 0.291 97 V C -0.124 175.898 176.094 -0.119 0.000 1.024 97 V CA -0.782 61.460 62.300 -0.096 0.000 0.861 97 V CB 1.728 33.481 31.823 -0.118 0.000 0.985 97 V HN 0.776 nan 8.190 nan 0.000 0.436 98 Q N 1.737 121.501 119.800 -0.061 0.000 2.317 98 Q HA 0.261 4.648 4.340 0.078 0.000 0.229 98 Q C 1.515 177.493 176.000 -0.038 0.000 0.984 98 Q CA 0.209 55.982 55.803 -0.050 0.000 0.911 98 Q CB 1.096 29.821 28.738 -0.022 0.000 1.217 98 Q HN 0.967 nan 8.270 nan 0.000 0.501 99 T N -2.436 112.111 114.554 -0.011 0.000 2.962 99 T HA -0.157 4.240 4.350 0.078 0.000 0.270 99 T C 0.816 175.554 174.700 0.062 0.000 1.088 99 T CA 1.407 63.536 62.100 0.047 0.000 1.127 99 T CB -0.107 68.818 68.868 0.095 0.000 0.883 99 T HN 0.603 nan 8.240 nan 0.000 0.493 100 D N 1.034 121.456 120.400 0.037 0.000 2.363 100 D HA 0.205 4.892 4.640 0.078 0.000 0.226 100 D C 1.708 178.030 176.300 0.037 0.000 1.020 100 D CA 0.700 54.721 54.000 0.035 0.000 0.892 100 D CB -0.789 40.025 40.800 0.023 0.000 0.900 100 D HN 0.626 nan 8.370 nan 0.000 0.531 101 G N -0.130 108.693 108.800 0.038 0.000 2.213 101 G HA2 -0.260 3.747 3.960 0.078 0.000 0.236 101 G HA3 -0.260 3.747 3.960 0.078 0.000 0.236 101 G C 0.526 175.479 174.900 0.089 0.000 0.991 101 G CA 0.368 45.497 45.100 0.048 0.000 0.629 101 G HN 0.786 nan 8.290 nan 0.000 0.517 102 T N -0.326 114.271 114.554 0.071 0.000 2.868 102 T HA 0.677 5.074 4.350 0.078 0.000 0.292 102 T C -0.041 174.741 174.700 0.137 0.000 1.028 102 T CA 0.362 62.511 62.100 0.081 0.000 1.059 102 T CB 1.688 70.551 68.868 -0.008 0.000 0.991 102 T HN 1.624 nan 8.240 nan 0.000 0.531 103 F N -1.673 118.231 119.950 -0.075 0.000 2.685 103 F HA 0.882 5.456 4.527 0.079 0.000 0.315 103 F C -1.233 174.510 175.800 -0.095 0.000 1.126 103 F CA -1.273 56.666 58.000 -0.102 0.000 0.950 103 F CB 1.517 40.453 39.000 -0.106 0.000 1.360 103 F HN 0.463 nan 8.300 nan 0.000 0.469 104 E N 0.870 120.977 120.200 -0.155 0.000 2.314 104 E HA 0.210 4.607 4.350 0.078 0.000 0.272 104 E C -1.702 174.872 176.600 -0.043 0.000 0.884 104 E CA -0.735 55.526 56.400 -0.231 0.000 0.753 104 E CB 2.574 32.175 29.700 -0.165 0.000 1.213 104 E HN 0.844 nan 8.360 nan 0.000 0.432 105 E N 3.085 123.249 120.200 -0.058 0.000 2.289 105 E HA 0.119 4.516 4.350 0.078 0.000 0.278 105 E C 0.745 177.296 176.600 -0.082 0.000 1.032 105 E CA -0.393 56.000 56.400 -0.011 0.000 0.854 105 E CB 0.609 30.310 29.700 0.002 0.000 1.046 105 E HN 0.331 nan 8.360 nan 0.000 0.409 106 I N 2.697 123.187 120.570 -0.134 0.000 2.333 106 I HA 0.058 4.275 4.170 0.078 0.000 0.246 106 I C 0.764 176.783 176.117 -0.163 0.000 1.106 106 I CA 0.934 62.114 61.300 -0.200 0.000 1.411 106 I CB -0.680 37.073 38.000 -0.412 0.000 1.082 106 I HN 0.498 nan 8.210 nan 0.000 0.420 107 A N 0.032 122.755 122.820 -0.161 0.000 2.513 107 A HA 0.432 4.799 4.320 0.078 0.000 0.296 107 A C 0.425 177.945 177.584 -0.107 0.000 1.052 107 A CA -0.572 51.395 52.037 -0.117 0.000 0.714 107 A CB 1.077 20.003 19.000 -0.123 0.000 1.279 107 A HN 0.082 nan 8.150 nan 0.000 0.397 108 K N 0.392 120.749 120.400 -0.071 0.000 2.379 108 K HA 0.155 4.522 4.320 0.078 0.000 0.194 108 K C 0.002 176.570 176.600 -0.052 0.000 1.031 108 K CA 0.857 57.106 56.287 -0.063 0.000 1.037 108 K CB 0.272 32.743 32.500 -0.048 0.000 0.824 108 K HN 0.592 nan 8.250 nan 0.000 0.516 109 K N 1.174 121.549 120.400 -0.041 0.000 2.502 109 K HA 0.084 4.451 4.320 0.078 0.000 0.257 109 K C -1.340 175.261 176.600 0.001 0.000 0.938 109 K CA -0.817 55.462 56.287 -0.014 0.000 0.819 109 K CB 1.913 34.411 32.500 -0.003 0.000 1.333 109 K HN -0.040 nan 8.250 nan 0.000 0.434 110 D N -0.276 120.150 120.400 0.043 0.000 2.440 110 D HA -0.015 4.672 4.640 0.078 0.000 0.269 110 D C 0.967 177.307 176.300 0.066 0.000 1.249 110 D CA -0.352 53.700 54.000 0.086 0.000 1.055 110 D CB 0.271 41.200 40.800 0.216 0.000 1.104 110 D HN 0.385 nan 8.370 nan 0.000 0.561 111 S N -1.554 114.190 115.700 0.073 0.000 2.469 111 S HA -0.141 4.376 4.470 0.078 0.000 0.238 111 S C 0.953 175.571 174.600 0.030 0.000 0.998 111 S CA 0.565 58.791 58.200 0.044 0.000 0.957 111 S CB -0.387 62.833 63.200 0.033 0.000 0.764 111 S HN 0.484 nan 8.310 nan 0.000 0.514 112 E N 0.579 120.800 120.200 0.035 0.000 2.476 112 E HA 0.262 4.659 4.350 0.078 0.000 0.196 112 E C 1.290 177.902 176.600 0.020 0.000 1.029 112 E CA 0.423 56.836 56.400 0.022 0.000 0.896 112 E CB 0.143 29.854 29.700 0.018 0.000 1.012 112 E HN 0.652 nan 8.360 nan 0.000 0.475 113 G N 2.461 111.275 108.800 0.024 0.000 2.162 113 G HA2 -0.352 3.655 3.960 0.078 0.000 0.260 113 G HA3 -0.352 3.655 3.960 0.078 0.000 0.260 113 G C 0.475 175.385 174.900 0.017 0.000 0.976 113 G CA 0.550 45.660 45.100 0.016 0.000 0.655 113 G HN 0.288 nan 8.290 nan 0.000 0.533 114 R N 0.257 120.775 120.500 0.030 0.000 2.441 114 R HA 0.521 4.908 4.340 0.078 0.000 0.284 114 R C 0.677 176.999 176.300 0.037 0.000 1.070 114 R CA -0.776 55.343 56.100 0.032 0.000 1.047 114 R CB 0.332 30.659 30.300 0.044 0.000 1.016 114 R HN 0.209 nan 8.270 nan 0.000 0.477 115 R N 2.562 123.075 120.500 0.021 0.000 2.585 115 R HA -0.073 4.314 4.340 0.078 0.000 0.275 115 R C 0.244 176.562 176.300 0.030 0.000 1.018 115 R CA 0.174 56.279 56.100 0.008 0.000 1.072 115 R CB 0.182 30.477 30.300 -0.008 0.000 0.953 115 R HN 0.492 nan 8.270 nan 0.000 0.419 116 M N 1.912 121.506 119.600 -0.010 0.000 2.245 116 M HA 0.032 4.559 4.480 0.078 0.000 0.330 116 M C -0.383 175.909 176.300 -0.012 0.000 1.098 116 M CA 0.942 56.212 55.300 -0.050 0.000 1.172 116 M CB 0.692 33.204 32.600 -0.148 0.000 1.467 116 M HN 0.466 nan 8.290 nan 0.000 0.454 117 Q N 1.257 121.061 119.800 0.008 0.000 2.257 117 Q HA 0.598 4.985 4.340 0.078 0.000 0.262 117 Q C -0.208 175.786 176.000 -0.009 0.000 0.997 117 Q CA -0.751 55.092 55.803 0.066 0.000 0.873 117 Q CB 1.504 30.364 28.738 0.204 0.000 1.312 117 Q HN 0.973 nan 8.270 nan 0.000 0.450 118 G N 0.635 109.451 108.800 0.027 0.000 2.340 118 G HA2 0.209 4.216 3.960 0.078 0.000 0.245 118 G HA3 0.209 4.216 3.960 0.078 0.000 0.245 118 G C -0.355 174.534 174.900 -0.019 0.000 1.294 118 G CA -0.234 44.874 45.100 0.015 0.000 0.896 118 G HN 0.571 nan 8.290 nan 0.000 0.522 119 C N 2.340 121.607 119.300 -0.055 0.000 2.358 119 C HA 0.445 4.952 4.460 0.078 0.000 0.354 119 C C 1.542 176.497 174.990 -0.058 0.000 1.183 119 C CA -0.766 58.210 59.018 -0.069 0.000 2.150 119 C CB 1.818 29.499 27.740 -0.099 0.000 2.361 119 C HN 0.942 nan 8.230 nan 0.000 0.535 120 N N -0.008 118.650 118.700 -0.070 0.000 2.564 120 N HA 0.068 4.855 4.740 0.078 0.000 0.202 120 N C -0.561 174.943 175.510 -0.011 0.000 1.052 120 N CA 0.629 53.657 53.050 -0.037 0.000 0.872 120 N CB 0.534 38.981 38.487 -0.066 0.000 1.303 120 N HN 0.817 nan 8.380 nan 0.000 0.440 121 D N -0.518 119.868 120.400 -0.023 0.000 2.599 121 D HA 0.430 5.117 4.640 0.078 0.000 0.252 121 D C -1.145 175.145 176.300 -0.017 0.000 1.232 121 D CA -0.289 53.709 54.000 -0.002 0.000 0.819 121 D CB 2.176 42.990 40.800 0.024 0.000 1.401 121 D HN 0.321 nan 8.370 nan 0.000 0.429 122 C N 0.011 119.305 119.300 -0.009 0.000 3.291 122 C HA 1.060 5.567 4.460 0.078 0.000 0.316 122 C C -1.194 173.792 174.990 -0.006 0.000 1.391 122 C CA -0.835 58.160 59.018 -0.039 0.000 1.394 122 C CB 0.838 28.504 27.740 -0.123 0.000 1.744 122 C HN 0.736 nan 8.230 nan 0.000 0.461 123 A N 0.610 123.423 122.820 -0.012 0.000 2.456 123 A HA 0.736 5.103 4.320 0.078 0.000 0.288 123 A C -1.253 176.387 177.584 0.094 0.000 1.042 123 A CA -0.202 51.884 52.037 0.082 0.000 0.738 123 A CB 0.576 19.649 19.000 0.123 0.000 1.266 123 A HN 0.826 nan 8.150 nan 0.000 0.407 124 F N 2.126 122.152 119.950 0.127 0.000 2.412 124 F HA 0.370 4.945 4.527 0.080 0.000 0.348 124 F C 0.852 176.699 175.800 0.078 0.000 1.102 124 F CA 0.150 58.157 58.000 0.011 0.000 1.196 124 F CB 1.316 40.291 39.000 -0.042 0.000 1.144 124 F HN 0.771 nan 8.300 nan 0.000 0.541 125 D N 1.544 122.127 120.400 0.305 0.000 2.387 125 D HA 0.075 4.762 4.640 0.078 0.000 0.255 125 D C 0.391 176.831 176.300 0.234 0.000 1.081 125 D CA -0.424 53.777 54.000 0.334 0.000 0.994 125 D CB 0.284 41.311 40.800 0.379 0.000 1.127 125 D HN 0.590 nan 8.370 nan 0.000 0.513 126 Y N -0.880 119.615 120.300 0.326 0.000 2.569 126 Y HA -0.089 4.509 4.550 0.080 0.000 0.293 126 Y C 1.523 177.497 175.900 0.124 0.000 1.144 126 Y CA 0.385 58.559 58.100 0.122 0.000 1.321 126 Y CB 0.083 38.481 38.460 -0.103 0.000 0.982 126 Y HN 0.424 nan 8.280 nan 0.000 0.558 127 E N -0.722 119.604 120.200 0.211 0.000 2.489 127 E HA 0.073 4.470 4.350 0.078 0.000 0.193 127 E C 1.591 178.163 176.600 -0.047 0.000 1.057 127 E CA 0.435 56.897 56.400 0.104 0.000 0.866 127 E CB 0.285 30.047 29.700 0.103 0.000 0.916 127 E HN 0.564 nan 8.360 nan 0.000 0.500 128 G N 1.734 110.322 108.800 -0.355 0.000 2.175 128 G HA2 -0.215 3.792 3.960 0.078 0.000 0.244 128 G HA3 -0.215 3.792 3.960 0.078 0.000 0.244 128 G C 0.002 174.746 174.900 -0.260 0.000 0.982 128 G CA -0.308 44.384 45.100 -0.680 0.000 0.641 128 G HN 0.151 nan 8.290 nan 0.000 0.527 129 N N 0.170 118.769 118.700 -0.168 0.000 2.514 129 N HA 0.451 5.238 4.740 0.078 0.000 0.277 129 N C -0.439 174.884 175.510 -0.312 0.000 1.126 129 N CA -0.216 52.668 53.050 -0.277 0.000 0.978 129 N CB 1.813 40.083 38.487 -0.362 0.000 1.106 129 N HN 0.250 nan 8.380 nan 0.000 0.461 130 L N 3.608 124.535 121.223 -0.494 0.000 2.262 130 L HA 0.404 4.791 4.340 0.078 0.000 0.288 130 L C -1.286 175.277 176.870 -0.513 0.000 1.035 130 L CA -0.661 53.823 54.840 -0.594 0.000 0.820 130 L CB 0.141 41.746 42.059 -0.756 0.000 1.204 130 L HN 0.418 nan 8.230 nan 0.000 0.424 131 W N 6.699 127.877 121.300 -0.204 0.000 2.338 131 W HA 0.605 5.311 4.660 0.078 0.000 0.307 131 W C -0.346 176.091 176.519 -0.135 0.000 1.167 131 W CA -0.244 57.015 57.345 -0.144 0.000 1.208 131 W CB 0.583 29.955 29.460 -0.146 0.000 1.228 131 W HN 0.296 nan 8.180 nan 0.000 0.499 132 I N 2.982 123.603 120.570 0.086 0.000 2.569 132 I HA 0.428 4.645 4.170 0.078 0.000 0.296 132 I C 0.186 176.333 176.117 0.050 0.000 1.028 132 I CA -1.126 60.196 61.300 0.036 0.000 1.082 132 I CB 2.164 40.164 38.000 -0.001 0.000 1.264 132 I HN 0.301 nan 8.210 nan 0.000 0.429 133 T N 1.662 116.207 114.554 -0.015 0.000 2.829 133 T HA 0.783 5.180 4.350 0.078 0.000 0.282 133 T C -0.281 174.386 174.700 -0.055 0.000 0.990 133 T CA -0.775 61.278 62.100 -0.077 0.000 1.028 133 T CB 1.748 70.530 68.868 -0.142 0.000 0.951 133 T HN 0.723 nan 8.240 nan 0.000 0.460 134 A N 4.584 127.377 122.820 -0.046 0.000 2.842 134 A HA 0.587 4.954 4.320 0.078 0.000 0.339 134 A C -1.808 175.686 177.584 -0.151 0.000 1.177 134 A CA -1.528 50.497 52.037 -0.019 0.000 0.797 134 A CB 0.852 19.998 19.000 0.243 0.000 1.094 134 A HN 0.678 nan 8.150 nan 0.000 0.474 135 P HA 0.064 nan 4.420 nan 0.000 0.231 135 P C 0.782 177.815 177.300 -0.445 0.000 1.168 135 P CA 0.959 63.669 63.100 -0.649 0.000 0.779 135 P CB 0.334 31.104 31.700 -1.550 0.000 0.844 136 A N 0.329 123.028 122.820 -0.202 0.000 2.259 136 A HA 0.585 4.952 4.320 0.078 0.000 0.278 136 A C 1.014 178.693 177.584 0.157 0.000 1.107 136 A CA -0.019 52.008 52.037 -0.016 0.000 0.828 136 A CB -0.246 18.803 19.000 0.082 0.000 1.111 136 A HN 0.189 nan 8.150 nan 0.000 0.498 137 G N -0.979 107.962 108.800 0.234 0.000 2.582 137 G HA2 0.456 4.463 3.960 0.078 0.000 0.232 137 G HA3 0.456 4.463 3.960 0.078 0.000 0.232 137 G C -0.214 174.741 174.900 0.092 0.000 1.458 137 G CA -0.566 44.652 45.100 0.196 0.000 1.062 137 G HN 0.813 nan 8.290 nan 0.000 0.566 138 E N -0.571 119.645 120.200 0.027 0.000 2.467 138 E HA 0.203 4.600 4.350 0.078 0.000 0.264 138 E C 0.806 177.413 176.600 0.011 0.000 1.020 138 E CA -0.219 56.187 56.400 0.011 0.000 0.945 138 E CB 0.953 30.639 29.700 -0.023 0.000 0.942 138 E HN 0.389 nan 8.360 nan 0.000 0.449 139 V N 0.152 120.056 119.914 -0.016 0.000 3.376 139 V HA 0.322 4.489 4.120 0.078 0.000 0.303 139 V C 0.523 176.560 176.094 -0.096 0.000 1.100 139 V CA -0.590 61.687 62.300 -0.038 0.000 1.126 139 V CB 0.545 32.328 31.823 -0.065 0.000 1.085 139 V HN 0.754 nan 8.190 nan 0.000 0.480 140 A N 3.068 125.800 122.820 -0.147 0.000 2.547 140 A HA 0.348 4.715 4.320 0.078 0.000 0.233 140 A C -0.511 176.821 177.584 -0.419 0.000 1.067 140 A CA -0.164 51.649 52.037 -0.372 0.000 0.763 140 A CB -0.611 18.140 19.000 -0.414 0.000 1.007 140 A HN 0.954 nan 8.150 nan 0.000 0.506 141 P HA 0.075 nan 4.420 nan 0.000 0.242 141 P C 0.516 177.609 177.300 -0.344 0.000 1.197 141 P CA 0.947 63.530 63.100 -0.860 0.000 0.765 141 P CB -0.250 31.135 31.700 -0.524 0.000 0.936 142 A N 0.917 123.619 122.820 -0.198 0.000 2.466 142 A HA 0.048 4.415 4.320 0.078 0.000 0.238 142 A C 0.179 177.754 177.584 -0.015 0.000 1.074 142 A CA -0.060 51.930 52.037 -0.079 0.000 0.774 142 A CB -0.507 18.457 19.000 -0.060 0.000 1.015 142 A HN 0.060 nan 8.150 nan 0.000 0.498 143 D N -0.062 120.350 120.400 0.021 0.000 2.488 143 D HA 0.046 4.733 4.640 0.078 0.000 0.238 143 D C -0.149 176.222 176.300 0.118 0.000 1.138 143 D CA 0.656 54.702 54.000 0.075 0.000 0.873 143 D CB 0.052 40.880 40.800 0.046 0.000 1.183 143 D HN 0.408 nan 8.370 nan 0.000 0.458 144 Y N 3.345 123.663 120.300 0.031 0.000 2.650 144 Y HA 0.201 4.801 4.550 0.083 0.000 0.331 144 Y C 0.260 176.201 175.900 0.067 0.000 1.165 144 Y CA 0.155 58.283 58.100 0.046 0.000 1.473 144 Y CB 0.195 38.689 38.460 0.056 0.000 1.224 144 Y HN 0.391 nan 8.280 nan 0.000 0.533 145 T N 5.255 119.598 114.554 -0.352 0.000 2.900 145 T HA 0.699 5.096 4.350 0.078 0.000 0.303 145 T C -1.201 173.362 174.700 -0.227 0.000 1.142 145 T CA -1.328 60.626 62.100 -0.243 0.000 1.007 145 T CB 2.047 70.879 68.868 -0.060 0.000 1.156 145 T HN 0.794 nan 8.240 nan 0.000 0.490 146 R N -0.135 120.361 120.500 -0.008 0.000 2.651 146 R HA 0.591 4.978 4.340 0.078 0.000 0.278 146 R C -0.248 176.016 176.300 -0.058 0.000 1.010 146 R CA -0.816 55.282 56.100 -0.002 0.000 0.896 146 R CB 1.426 31.735 30.300 0.015 0.000 1.211 146 R HN 0.733 nan 8.270 nan 0.000 0.456 147 S N 2.634 118.014 115.700 -0.532 0.000 3.033 147 S HA 0.015 4.532 4.470 0.078 0.000 0.258 147 S C 1.033 175.563 174.600 -0.117 0.000 1.207 147 S CA -0.426 57.283 58.200 -0.818 0.000 1.248 147 S CB -0.105 62.409 63.200 -1.144 0.000 0.932 147 S HN 0.582 nan 8.310 nan 0.000 0.472 148 M N 1.075 120.711 119.600 0.059 0.000 2.254 148 M HA 0.032 4.559 4.480 0.078 0.000 0.265 148 M C 1.943 178.235 176.300 -0.013 0.000 1.066 148 M CA 1.561 56.867 55.300 0.011 0.000 1.123 148 M CB -0.868 31.671 32.600 -0.102 0.000 1.388 148 M HN 0.577 nan 8.290 nan 0.000 0.425 149 Q N -1.215 118.587 119.800 0.003 0.000 2.431 149 Q HA 0.104 4.491 4.340 0.078 0.000 0.244 149 Q C -0.055 175.968 176.000 0.039 0.000 0.880 149 Q CA 0.178 55.996 55.803 0.025 0.000 0.954 149 Q CB 1.064 29.828 28.738 0.043 0.000 1.105 149 Q HN 0.243 nan 8.270 nan 0.000 0.558 150 E N 1.271 121.503 120.200 0.053 0.000 2.207 150 E HA 0.258 4.655 4.350 0.078 0.000 0.270 150 E C -0.861 175.736 176.600 -0.006 0.000 0.927 150 E CA -0.445 56.022 56.400 0.111 0.000 0.799 150 E CB 1.448 31.340 29.700 0.318 0.000 1.172 150 E HN 0.005 nan 8.360 nan 0.000 0.404 151 K N 2.331 122.758 120.400 0.045 0.000 2.155 151 K HA 0.144 4.511 4.320 0.078 0.000 0.240 151 K C 0.091 176.737 176.600 0.076 0.000 1.193 151 K CA -0.022 56.258 56.287 -0.011 0.000 1.104 151 K CB -0.492 31.990 32.500 -0.030 0.000 1.558 151 K HN 0.382 nan 8.250 nan 0.000 0.313 152 F N -2.150 117.803 119.950 0.005 0.000 2.781 152 F HA 0.341 4.922 4.527 0.089 0.000 0.322 152 F C 0.621 176.417 175.800 -0.006 0.000 1.108 152 F CA -1.159 56.836 58.000 -0.009 0.000 1.179 152 F CB 0.013 39.004 39.000 -0.016 0.000 1.072 152 F HN 0.069 nan 8.300 nan 0.000 0.545 153 G N 1.035 109.742 108.800 -0.155 0.000 2.432 153 G HA2 0.475 4.482 3.960 0.078 0.000 0.257 153 G HA3 0.475 4.482 3.960 0.078 0.000 0.257 153 G C -0.575 174.334 174.900 0.015 0.000 1.238 153 G CA -0.108 44.920 45.100 -0.120 0.000 0.838 153 G HN 0.293 nan 8.290 nan 0.000 0.547 154 S N -0.145 115.539 115.700 -0.027 0.000 2.751 154 S HA 0.719 5.236 4.470 0.078 0.000 0.310 154 S C -0.660 173.836 174.600 -0.174 0.000 1.128 154 S CA -0.630 57.516 58.200 -0.091 0.000 0.931 154 S CB 1.444 64.514 63.200 -0.217 0.000 1.177 154 S HN 0.428 nan 8.310 nan 0.000 0.530 155 I N 1.274 121.679 120.570 -0.276 0.000 2.545 155 I HA 0.502 4.719 4.170 0.078 0.000 0.292 155 I C -1.350 174.575 176.117 -0.320 0.000 1.040 155 I CA -0.548 60.621 61.300 -0.218 0.000 1.068 155 I CB 1.226 39.101 38.000 -0.208 0.000 1.251 155 I HN 0.655 nan 8.210 nan 0.000 0.424 156 Y N 3.006 123.273 120.300 -0.055 0.000 2.605 156 Y HA 0.577 5.175 4.550 0.079 0.000 0.343 156 Y C -0.142 175.690 175.900 -0.112 0.000 1.036 156 Y CA -0.651 57.409 58.100 -0.067 0.000 1.065 156 Y CB 2.238 40.657 38.460 -0.068 0.000 1.288 156 Y HN 0.579 nan 8.280 nan 0.000 0.481 157 C N 2.884 122.168 119.300 -0.026 0.000 2.478 157 C HA 0.495 5.002 4.460 0.078 0.000 0.334 157 C C -1.331 173.517 174.990 -0.237 0.000 1.106 157 C CA -0.877 57.901 59.018 -0.402 0.000 1.363 157 C CB -1.393 25.832 27.740 -0.857 0.000 1.941 157 C HN 0.659 nan 8.230 nan 0.000 0.436 158 F N 6.846 126.574 119.950 -0.371 0.000 2.404 158 F HA 0.465 5.038 4.527 0.077 0.000 0.359 158 F C 1.000 176.610 175.800 -0.316 0.000 1.134 158 F CA -0.080 57.754 58.000 -0.276 0.000 1.160 158 F CB 0.818 39.672 39.000 -0.243 0.000 1.186 158 F HN 0.732 nan 8.300 nan 0.000 0.526 159 T N 0.815 114.971 114.554 -0.663 0.000 2.788 159 T HA 0.164 4.561 4.350 0.078 0.000 0.287 159 T C 1.520 175.848 174.700 -0.620 0.000 1.007 159 T CA 0.065 61.825 62.100 -0.567 0.000 1.005 159 T CB 0.998 69.641 68.868 -0.374 0.000 1.012 159 T HN 0.656 nan 8.240 nan 0.000 0.530 160 T N -1.177 113.156 114.554 -0.367 0.000 2.833 160 T HA -0.146 4.251 4.350 0.078 0.000 0.269 160 T C 1.148 175.710 174.700 -0.230 0.000 1.054 160 T CA 1.287 63.234 62.100 -0.254 0.000 1.135 160 T CB -0.640 68.142 68.868 -0.143 0.000 0.869 160 T HN 0.839 nan 8.240 nan 0.000 0.466 161 D N 1.248 121.511 120.400 -0.228 0.000 2.434 161 D HA 0.224 4.911 4.640 0.078 0.000 0.232 161 D C 1.410 177.600 176.300 -0.184 0.000 1.166 161 D CA 0.267 54.172 54.000 -0.159 0.000 0.830 161 D CB -0.831 39.903 40.800 -0.109 0.000 0.960 161 D HN 0.600 nan 8.370 nan 0.000 0.497 162 G N 0.707 109.299 108.800 -0.347 0.000 2.168 162 G HA2 -0.279 3.728 3.960 0.078 0.000 0.257 162 G HA3 -0.279 3.728 3.960 0.078 0.000 0.257 162 G C -0.042 174.774 174.900 -0.139 0.000 0.997 162 G CA -0.075 44.834 45.100 -0.319 0.000 0.708 162 G HN 0.391 nan 8.290 nan 0.000 0.520 163 Q N -0.879 118.785 119.800 -0.228 0.000 2.256 163 Q HA 0.597 4.984 4.340 0.078 0.000 0.254 163 Q C 0.197 176.232 176.000 0.058 0.000 0.916 163 Q CA -0.714 55.060 55.803 -0.047 0.000 0.932 163 Q CB 1.520 30.212 28.738 -0.076 0.000 1.207 163 Q HN 0.345 nan 8.270 nan 0.000 0.426 164 M N 4.358 124.069 119.600 0.185 0.000 2.365 164 M HA 0.344 4.871 4.480 0.078 0.000 0.350 164 M C -1.364 175.034 176.300 0.163 0.000 1.274 164 M CA 0.023 55.455 55.300 0.219 0.000 1.252 164 M CB -0.169 32.507 32.600 0.126 0.000 1.297 164 M HN 0.480 nan 8.290 nan 0.000 0.438 165 I N 3.358 123.999 120.570 0.119 0.000 2.321 165 I HA 0.263 4.480 4.170 0.078 0.000 0.291 165 I C 0.120 176.288 176.117 0.084 0.000 0.998 165 I CA -0.638 60.708 61.300 0.076 0.000 1.227 165 I CB 1.392 39.375 38.000 -0.028 0.000 1.368 165 I HN 0.573 nan 8.210 nan 0.000 0.466 166 Q N 5.381 125.190 119.800 0.015 0.000 2.281 166 Q HA 0.129 4.516 4.340 0.078 0.000 0.267 166 Q C 0.681 176.564 176.000 -0.195 0.000 1.053 166 Q CA -0.302 55.313 55.803 -0.313 0.000 0.905 166 Q CB 1.212 29.724 28.738 -0.376 0.000 1.195 166 Q HN 0.759 nan 8.270 nan 0.000 0.398 167 V N 0.164 119.959 119.914 -0.198 0.000 3.471 167 V HA 0.334 4.501 4.120 0.078 0.000 0.258 167 V C 0.152 176.170 176.094 -0.127 0.000 1.192 167 V CA 0.430 62.659 62.300 -0.118 0.000 1.116 167 V CB 0.482 32.279 31.823 -0.043 0.000 0.792 167 V HN 0.696 nan 8.190 nan 0.000 0.459 168 D N -0.731 119.585 120.400 -0.140 0.000 2.694 168 D HA 0.560 5.247 4.640 0.078 0.000 0.260 168 D C -0.618 175.665 176.300 -0.029 0.000 1.250 168 D CA 0.676 54.653 54.000 -0.039 0.000 0.763 168 D CB 2.236 43.092 40.800 0.094 0.000 1.311 168 D HN 0.465 nan 8.370 nan 0.000 0.420 169 T N -1.852 112.709 114.554 0.013 0.000 2.654 169 T HA 0.716 5.113 4.350 0.078 0.000 0.289 169 T C 0.008 174.692 174.700 -0.027 0.000 1.062 169 T CA 0.022 62.131 62.100 0.014 0.000 1.041 169 T CB 1.005 69.853 68.868 -0.033 0.000 1.417 169 T HN 1.378 nan 8.240 nan 0.000 0.510 170 A N -0.240 122.565 122.820 -0.026 0.000 2.846 170 A HA -0.037 4.330 4.320 0.078 0.000 0.287 170 A C -0.159 177.288 177.584 -0.229 0.000 1.469 170 A CA 0.278 52.252 52.037 -0.105 0.000 0.757 170 A CB -2.751 16.156 19.000 -0.154 0.000 1.033 170 A HN 0.760 nan 8.150 nan 0.000 0.516 171 F N -0.765 119.089 119.950 -0.160 0.000 2.425 171 F HA 0.506 5.079 4.527 0.077 0.000 0.331 171 F C 0.988 176.698 175.800 -0.150 0.000 1.085 171 F CA -0.075 57.817 58.000 -0.179 0.000 1.028 171 F CB 1.463 40.352 39.000 -0.185 0.000 1.177 171 F HN 0.361 nan 8.300 nan 0.000 0.487 172 Q N 4.009 123.882 119.800 0.123 0.000 2.673 172 Q HA 0.220 4.607 4.340 0.078 0.000 0.224 172 Q C -1.090 175.020 176.000 0.184 0.000 1.226 172 Q CA -0.442 55.403 55.803 0.071 0.000 1.019 172 Q CB -0.209 28.572 28.738 0.072 0.000 1.312 172 Q HN 0.692 nan 8.270 nan 0.000 0.566 173 F N 2.881 122.774 119.950 -0.095 0.000 2.659 173 F HA -0.162 4.404 4.527 0.066 0.000 0.368 173 F C -2.308 173.461 175.800 -0.052 0.000 1.083 173 F CA -0.371 57.569 58.000 -0.100 0.000 1.195 173 F CB -0.239 38.697 39.000 -0.106 0.000 1.616 173 F HN 0.438 nan 8.300 nan 0.000 0.801 174 P HA 0.092 nan 4.420 nan 0.000 0.271 174 P C -0.282 176.907 177.300 -0.185 0.000 1.220 174 P CA 0.268 63.230 63.100 -0.231 0.000 0.768 174 P CB 1.546 32.953 31.700 -0.489 0.000 0.848 175 N N 2.218 120.894 118.700 -0.041 0.000 2.927 175 N HA 0.141 4.928 4.740 0.078 0.000 0.156 175 N C 0.575 176.090 175.510 0.009 0.000 1.474 175 N CA 0.201 53.273 53.050 0.036 0.000 1.124 175 N CB -0.232 38.379 38.487 0.208 0.000 1.132 175 N HN 0.410 nan 8.380 nan 0.000 0.444 176 G N 1.152 109.976 108.800 0.040 0.000 2.544 176 G HA2 0.423 4.430 3.960 0.078 0.000 0.242 176 G HA3 0.423 4.430 3.960 0.078 0.000 0.242 176 G C -0.467 174.417 174.900 -0.027 0.000 1.247 176 G CA -0.016 45.097 45.100 0.023 0.000 0.840 176 G HN 0.459 nan 8.290 nan 0.000 0.578 177 I N 0.369 120.924 120.570 -0.026 0.000 2.752 177 I HA 0.680 4.897 4.170 0.078 0.000 0.295 177 I C -0.612 175.481 176.117 -0.041 0.000 1.219 177 I CA -0.782 60.484 61.300 -0.056 0.000 1.030 177 I CB 2.033 40.007 38.000 -0.042 0.000 1.259 177 I HN 0.822 nan 8.210 nan 0.000 0.423 178 A N 5.808 128.575 122.820 -0.088 0.000 2.594 178 A HA 0.780 5.147 4.320 0.078 0.000 0.295 178 A C -1.971 175.587 177.584 -0.042 0.000 1.071 178 A CA -0.522 51.505 52.037 -0.018 0.000 0.685 178 A CB 1.930 20.862 19.000 -0.114 0.000 1.285 178 A HN 0.399 nan 8.150 nan 0.000 0.405 179 V N 1.596 121.511 119.914 0.003 0.000 2.417 179 V HA 0.554 4.721 4.120 0.078 0.000 0.291 179 V C 0.315 176.170 176.094 -0.399 0.000 1.024 179 V CA -0.521 61.602 62.300 -0.296 0.000 0.861 179 V CB 1.441 33.019 31.823 -0.409 0.000 0.985 179 V HN 0.904 nan 8.190 nan 0.000 0.436 180 R N 4.125 124.288 120.500 -0.561 0.000 2.265 180 R HA 0.441 4.829 4.340 0.078 0.000 0.319 180 R C -0.571 175.384 176.300 -0.575 0.000 1.006 180 R CA -0.386 55.278 56.100 -0.727 0.000 0.880 180 R CB 0.561 30.488 30.300 -0.623 0.000 1.077 180 R HN 0.816 nan 8.270 nan 0.000 0.454 181 H N 3.827 122.767 119.070 -0.216 0.000 2.616 181 H HA 0.294 4.898 4.556 0.080 0.000 0.353 181 H C 0.263 175.678 175.328 0.145 0.000 1.170 181 H CA -0.883 55.177 56.048 0.020 0.000 1.212 181 H CB 1.453 31.191 29.762 -0.041 0.000 1.653 181 H HN 0.342 nan 8.280 nan 0.000 0.537 182 M N 1.147 120.906 119.600 0.264 0.000 2.163 182 M HA 0.003 4.530 4.480 0.078 0.000 0.305 182 M C 1.323 177.686 176.300 0.104 0.000 1.166 182 M CA -0.272 55.064 55.300 0.059 0.000 1.132 182 M CB 0.185 32.760 32.600 -0.041 0.000 1.413 182 M HN 0.536 nan 8.290 nan 0.000 0.478 183 N N 1.519 120.246 118.700 0.045 0.000 2.289 183 N HA -0.147 4.640 4.740 0.078 0.000 0.184 183 N C 0.670 176.216 175.510 0.060 0.000 1.016 183 N CA 1.121 54.205 53.050 0.055 0.000 0.872 183 N CB -0.333 38.172 38.487 0.030 0.000 0.973 183 N HN 0.567 nan 8.380 nan 0.000 0.433 184 D N -1.094 119.339 120.400 0.054 0.000 2.328 184 D HA 0.122 4.809 4.640 0.078 0.000 0.226 184 D C 1.189 177.534 176.300 0.075 0.000 1.066 184 D CA 0.429 54.458 54.000 0.048 0.000 0.861 184 D CB -0.355 40.462 40.800 0.029 0.000 0.912 184 D HN 0.215 nan 8.370 nan 0.000 0.521 185 G N 0.847 109.734 108.800 0.146 0.000 2.176 185 G HA2 -0.349 3.658 3.960 0.078 0.000 0.253 185 G HA3 -0.349 3.658 3.960 0.078 0.000 0.253 185 G C 0.349 175.460 174.900 0.352 0.000 0.979 185 G CA 0.049 45.303 45.100 0.257 0.000 0.641 185 G HN 0.610 nan 8.290 nan 0.000 0.530 186 R N 1.430 122.078 120.500 0.245 0.000 2.401 186 R HA 0.416 4.803 4.340 0.078 0.000 0.299 186 R C -2.397 174.083 176.300 0.300 0.000 1.064 186 R CA -1.388 54.852 56.100 0.233 0.000 1.000 186 R CB 0.467 30.843 30.300 0.128 0.000 0.973 186 R HN 0.084 nan 8.270 nan 0.000 0.438 187 P HA 0.001 nan 4.420 nan 0.000 0.271 187 P C -1.183 176.162 177.300 0.075 0.000 1.220 187 P CA 0.302 63.436 63.100 0.058 0.000 0.768 187 P CB 0.302 32.038 31.700 0.059 0.000 0.848 188 Y N 1.870 122.055 120.300 -0.193 0.000 2.515 188 Y HA 0.428 5.027 4.550 0.081 0.000 0.267 188 Y C -0.253 175.545 175.900 -0.169 0.000 1.058 188 Y CA -0.144 57.878 58.100 -0.131 0.000 1.231 188 Y CB 0.516 38.938 38.460 -0.064 0.000 1.350 188 Y HN 0.280 nan 8.280 nan 0.000 0.554 189 Q N 1.601 120.949 119.800 -0.754 0.000 2.284 189 Q HA 0.490 4.877 4.340 0.078 0.000 0.269 189 Q C -2.483 173.156 176.000 -0.602 0.000 1.026 189 Q CA -1.025 54.346 55.803 -0.721 0.000 0.831 189 Q CB 2.559 30.700 28.738 -0.995 0.000 1.322 189 Q HN 0.387 nan 8.270 nan 0.000 0.419 190 L N 4.823 125.750 121.223 -0.494 0.000 2.296 190 L HA 0.567 4.954 4.340 0.078 0.000 0.286 190 L C -1.489 175.197 176.870 -0.306 0.000 1.023 190 L CA -0.439 54.111 54.840 -0.485 0.000 0.812 190 L CB 1.302 42.977 42.059 -0.639 0.000 1.223 190 L HN 0.569 nan 8.230 nan 0.000 0.421 191 I N 6.337 126.708 120.570 -0.332 0.000 2.354 191 I HA 0.464 4.681 4.170 0.078 0.000 0.292 191 I C -0.480 175.524 176.117 -0.188 0.000 0.989 191 I CA -0.623 60.469 61.300 -0.347 0.000 1.188 191 I CB 1.593 39.246 38.000 -0.579 0.000 1.342 191 I HN 0.264 nan 8.210 nan 0.000 0.457 192 V N 5.006 124.878 119.914 -0.071 0.000 2.531 192 V HA 0.641 4.808 4.120 0.078 0.000 0.301 192 V C 0.324 176.444 176.094 0.042 0.000 1.034 192 V CA -0.853 61.416 62.300 -0.051 0.000 0.865 192 V CB 1.833 33.585 31.823 -0.120 0.000 0.995 192 V HN 0.868 nan 8.190 nan 0.000 0.424 193 A N 3.352 126.177 122.820 0.009 0.000 2.328 193 A HA 0.627 4.994 4.320 0.078 0.000 0.284 193 A C 0.041 177.714 177.584 0.149 0.000 1.160 193 A CA -0.259 51.829 52.037 0.086 0.000 0.818 193 A CB 0.391 19.430 19.000 0.065 0.000 1.087 193 A HN 0.890 nan 8.150 nan 0.000 0.504 194 E N 2.708 123.073 120.200 0.275 0.000 2.256 194 E HA 0.254 4.651 4.350 0.078 0.000 0.243 194 E C 0.438 177.184 176.600 0.243 0.000 0.925 194 E CA -0.301 56.302 56.400 0.338 0.000 0.748 194 E CB 0.460 30.523 29.700 0.605 0.000 1.206 194 E HN 0.768 nan 8.360 nan 0.000 0.428 195 T N 4.212 118.888 114.554 0.204 0.000 2.493 195 T HA -0.162 4.235 4.350 0.078 0.000 0.256 195 T C -0.958 173.775 174.700 0.055 0.000 1.195 195 T CA 1.798 63.961 62.100 0.105 0.000 1.183 195 T CB -0.977 67.889 68.868 -0.003 0.000 0.863 195 T HN 0.530 nan 8.240 nan 0.000 0.418 196 P HA -0.076 nan 4.420 nan 0.000 0.222 196 P C 1.441 178.762 177.300 0.035 0.000 1.147 196 P CA 1.610 64.710 63.100 0.000 0.000 0.790 196 P CB -0.502 31.186 31.700 -0.019 0.000 0.780 197 T N -4.325 110.285 114.554 0.092 0.000 3.129 197 T HA 0.104 4.501 4.350 0.078 0.000 0.251 197 T C 0.843 175.594 174.700 0.085 0.000 1.117 197 T CA -0.125 62.037 62.100 0.104 0.000 1.034 197 T CB -0.691 68.284 68.868 0.179 0.000 0.968 197 T HN -0.092 nan 8.240 nan 0.000 0.526 198 K N 0.471 120.916 120.400 0.074 0.000 3.069 198 K HA -0.125 4.242 4.320 0.078 0.000 0.267 198 K C -0.519 176.123 176.600 0.070 0.000 1.082 198 K CA 0.832 57.162 56.287 0.072 0.000 0.782 198 K CB -1.922 30.607 32.500 0.048 0.000 1.230 198 K HN 0.608 nan 8.250 nan 0.000 0.488 199 K N 0.041 120.467 120.400 0.043 0.000 2.328 199 K HA 0.647 5.014 4.320 0.078 0.000 0.246 199 K C -0.004 176.538 176.600 -0.097 0.000 0.955 199 K CA -0.879 55.330 56.287 -0.130 0.000 0.817 199 K CB 1.674 33.995 32.500 -0.298 0.000 1.208 199 K HN -0.042 nan 8.250 nan 0.000 0.432 200 L N 2.037 123.108 121.223 -0.253 0.000 2.349 200 L HA 0.464 4.851 4.340 0.078 0.000 0.278 200 L C -1.302 175.465 176.870 -0.172 0.000 0.996 200 L CA -0.759 54.011 54.840 -0.117 0.000 0.825 200 L CB 0.978 42.958 42.059 -0.132 0.000 1.243 200 L HN 0.512 nan 8.230 nan 0.000 0.412 201 W N 1.898 123.185 121.300 -0.022 0.000 2.512 201 W HA 0.599 5.261 4.660 0.003 0.000 0.335 201 W C 0.330 176.746 176.519 -0.171 0.000 1.088 201 W CA -0.279 57.034 57.345 -0.055 0.000 1.236 201 W CB 2.004 31.494 29.460 0.050 0.000 1.307 201 W HN 0.448 nan 8.180 nan 0.000 0.567 202 S N 1.211 116.911 115.700 0.001 0.000 2.568 202 S HA 0.795 5.312 4.470 0.078 0.000 0.293 202 S C -1.567 172.885 174.600 -0.247 0.000 1.089 202 S CA -0.804 57.296 58.200 -0.166 0.000 0.945 202 S CB 1.583 64.635 63.200 -0.246 0.000 1.077 202 S HN 0.411 nan 8.310 nan 0.000 0.485 203 Y N -0.431 119.786 120.300 -0.138 0.000 2.562 203 Y HA 0.453 5.051 4.550 0.080 0.000 0.345 203 Y C -0.783 175.002 175.900 -0.192 0.000 1.045 203 Y CA -1.017 57.014 58.100 -0.115 0.000 1.028 203 Y CB 1.620 39.997 38.460 -0.139 0.000 1.297 203 Y HN 0.584 nan 8.280 nan 0.000 0.463 204 D N 2.413 122.846 120.400 0.056 0.000 2.277 204 D HA 0.316 5.003 4.640 0.078 0.000 0.249 204 D C -0.400 175.875 176.300 -0.042 0.000 1.134 204 D CA 0.054 54.045 54.000 -0.014 0.000 0.863 204 D CB 1.203 42.034 40.800 0.052 0.000 1.143 204 D HN 0.374 nan 8.370 nan 0.000 0.458 205 I N 3.503 123.999 120.570 -0.123 0.000 2.322 205 I HA 0.015 4.232 4.170 0.078 0.000 0.292 205 I C 1.554 177.679 176.117 0.014 0.000 1.060 205 I CA -0.241 60.986 61.300 -0.121 0.000 1.309 205 I CB 0.788 38.647 38.000 -0.235 0.000 1.415 205 I HN 0.015 nan 8.210 nan 0.000 0.492 206 K N 4.522 124.951 120.400 0.048 0.000 2.356 206 K HA 0.342 4.709 4.320 0.078 0.000 0.195 206 K C 0.641 177.288 176.600 0.079 0.000 1.037 206 K CA 0.042 56.369 56.287 0.066 0.000 1.014 206 K CB 0.754 33.289 32.500 0.059 0.000 0.815 206 K HN 0.863 nan 8.250 nan 0.000 0.507 207 G N 0.907 109.773 108.800 0.110 0.000 2.315 207 G HA2 0.156 4.163 3.960 0.078 0.000 0.294 207 G HA3 0.156 4.163 3.960 0.078 0.000 0.294 207 G C -3.192 171.809 174.900 0.169 0.000 1.300 207 G CA -1.029 44.141 45.100 0.115 0.000 0.843 207 G HN -0.303 nan 8.290 nan 0.000 0.527 208 P HA 0.358 nan 4.420 nan 0.000 0.258 208 P C 0.660 177.937 177.300 -0.038 0.000 1.187 208 P CA 1.827 64.932 63.100 0.008 0.000 0.767 208 P CB 1.028 32.692 31.700 -0.061 0.000 0.770 209 A N 2.858 125.590 122.820 -0.148 0.000 2.860 209 A HA -0.267 4.100 4.320 0.078 0.000 0.267 209 A C -0.058 177.576 177.584 0.084 0.000 1.421 209 A CA 1.153 53.107 52.037 -0.138 0.000 0.831 209 A CB -2.480 16.406 19.000 -0.190 0.000 1.041 209 A HN 0.562 nan 8.150 nan 0.000 0.623 210 K N 0.243 120.771 120.400 0.213 0.000 2.559 210 K HA 0.682 5.049 4.320 0.078 0.000 0.249 210 K C -0.251 176.422 176.600 0.121 0.000 0.958 210 K CA 0.047 56.411 56.287 0.128 0.000 0.901 210 K CB 1.372 33.923 32.500 0.084 0.000 1.124 210 K HN 0.679 nan 8.250 nan 0.000 0.437 211 I N -1.416 119.185 120.570 0.051 0.000 2.569 211 I HA 0.588 4.805 4.170 0.078 0.000 0.296 211 I C -0.634 175.522 176.117 0.065 0.000 1.028 211 I CA -0.830 60.458 61.300 -0.021 0.000 1.082 211 I CB 2.182 40.017 38.000 -0.275 0.000 1.264 211 I HN 0.407 nan 8.210 nan 0.000 0.429 212 E N 2.396 122.674 120.200 0.130 0.000 2.433 212 E HA 0.404 4.801 4.350 0.078 0.000 0.273 212 E C -1.186 175.521 176.600 0.178 0.000 0.950 212 E CA -1.121 55.368 56.400 0.149 0.000 0.796 212 E CB 1.388 31.141 29.700 0.089 0.000 1.330 212 E HN 0.685 nan 8.360 nan 0.000 0.455 213 N N 2.035 120.809 118.700 0.124 0.000 2.608 213 N HA -0.190 4.597 4.740 0.078 0.000 0.273 213 N C -0.856 174.665 175.510 0.017 0.000 1.133 213 N CA 0.772 53.866 53.050 0.074 0.000 0.726 213 N CB -0.757 37.767 38.487 0.063 0.000 0.890 213 N HN 0.463 nan 8.380 nan 0.000 0.548 214 K N 1.416 121.794 120.400 -0.036 0.000 2.447 214 K HA 0.099 4.466 4.320 0.078 0.000 0.281 214 K C -0.139 176.457 176.600 -0.006 0.000 1.031 214 K CA 0.455 56.581 56.287 -0.268 0.000 1.019 214 K CB 0.520 32.871 32.500 -0.249 0.000 0.918 214 K HN 0.193 nan 8.250 nan 0.000 0.476 215 K N 2.482 122.911 120.400 0.048 0.000 2.502 215 K HA 0.245 4.612 4.320 0.078 0.000 0.257 215 K C -1.236 175.358 176.600 -0.011 0.000 0.938 215 K CA -1.004 55.332 56.287 0.082 0.000 0.819 215 K CB 2.287 34.809 32.500 0.037 0.000 1.333 215 K HN 0.191 nan 8.250 nan 0.000 0.434 216 V N 2.808 122.540 119.914 -0.303 0.000 2.352 216 V HA -0.006 4.161 4.120 0.078 0.000 0.253 216 V C 0.517 176.394 176.094 -0.360 0.000 1.083 216 V CA 0.027 61.900 62.300 -0.712 0.000 0.993 216 V CB -0.286 31.095 31.823 -0.736 0.000 1.111 216 V HN 0.825 nan 8.190 nan 0.000 0.490 217 W N 4.909 125.932 121.300 -0.461 0.000 2.443 217 W HA 0.302 5.003 4.660 0.068 0.000 0.296 217 W C 1.135 177.428 176.519 -0.378 0.000 1.202 217 W CA 1.136 58.284 57.345 -0.329 0.000 1.312 217 W CB 0.251 29.556 29.460 -0.258 0.000 1.120 217 W HN 0.571 nan 8.180 nan 0.000 0.536 218 G N -1.011 107.576 108.800 -0.355 0.000 2.672 218 G HA2 0.417 4.424 3.960 0.078 0.000 0.292 218 G HA3 0.417 4.424 3.960 0.078 0.000 0.292 218 G C -2.039 172.545 174.900 -0.526 0.000 1.375 218 G CA -0.755 44.040 45.100 -0.508 0.000 0.890 218 G HN 0.047 nan 8.290 nan 0.000 0.476 219 H N 0.849 119.962 119.070 0.072 0.000 2.489 219 H HA 0.347 4.941 4.556 0.062 0.000 0.343 219 H C -0.405 175.063 175.328 0.232 0.000 1.086 219 H CA -0.464 55.633 56.048 0.080 0.000 1.198 219 H CB 2.165 31.935 29.762 0.013 0.000 1.490 219 H HN 0.161 nan 8.280 nan 0.000 0.504 220 I N 5.066 125.798 120.570 0.270 0.000 2.342 220 I HA 0.192 4.409 4.170 0.078 0.000 0.291 220 I C -2.037 174.178 176.117 0.162 0.000 1.010 220 I CA -2.412 59.041 61.300 0.256 0.000 1.308 220 I CB 0.835 38.963 38.000 0.214 0.000 1.400 220 I HN 0.237 nan 8.210 nan 0.000 0.488 221 P HA 0.349 nan 4.420 nan 0.000 0.270 221 P C 0.090 177.477 177.300 0.144 0.000 1.223 221 P CA 0.348 63.493 63.100 0.074 0.000 0.785 221 P CB 0.598 32.296 31.700 -0.004 0.000 0.923 222 G N 0.310 109.176 108.800 0.109 0.000 2.663 222 G HA2 0.005 4.012 3.960 0.078 0.000 0.686 222 G HA3 0.005 4.012 3.960 0.078 0.000 0.686 222 G C 0.189 175.091 174.900 0.004 0.000 1.246 222 G CA -0.104 45.109 45.100 0.189 0.000 0.795 222 G HN 0.651 nan 8.290 nan 0.000 0.627 223 T N -2.089 112.484 114.554 0.032 0.000 3.091 223 T HA 0.341 4.738 4.350 0.078 0.000 0.277 223 T C 0.930 175.596 174.700 -0.056 0.000 0.996 223 T CA 0.808 62.880 62.100 -0.047 0.000 0.897 223 T CB -0.212 68.658 68.868 0.004 0.000 1.109 223 T HN 1.395 nan 8.240 nan 0.000 0.534 224 H N 0.920 120.020 119.070 0.051 0.000 2.745 224 H HA 0.348 4.960 4.556 0.094 0.000 0.373 224 H C -0.506 174.883 175.328 0.101 0.000 1.226 224 H CA -0.220 55.868 56.048 0.068 0.000 1.435 224 H CB 0.518 30.320 29.762 0.066 0.000 1.461 224 H HN 0.030 nan 8.280 nan 0.000 0.616 225 E N 0.764 121.088 120.200 0.207 0.000 2.257 225 E HA 0.358 4.755 4.350 0.078 0.000 0.278 225 E C 0.761 177.591 176.600 0.384 0.000 1.049 225 E CA 0.682 57.191 56.400 0.182 0.000 0.876 225 E CB 0.976 30.790 29.700 0.189 0.000 1.035 225 E HN 0.904 nan 8.360 nan 0.000 0.419 226 G N 1.346 110.272 108.800 0.209 0.000 2.236 226 G HA2 0.368 4.375 3.960 0.078 0.000 0.231 226 G HA3 0.368 4.375 3.960 0.078 0.000 0.231 226 G C -0.016 174.977 174.900 0.154 0.000 1.334 226 G CA 0.169 45.465 45.100 0.328 0.000 1.137 226 G HN 0.926 nan 8.290 nan 0.000 0.482 227 G N -1.456 107.535 108.800 0.319 0.000 2.302 227 G HA2 0.583 4.590 3.960 0.078 0.000 0.264 227 G HA3 0.583 4.590 3.960 0.078 0.000 0.264 227 G C 0.203 175.254 174.900 0.251 0.000 1.335 227 G CA 1.041 46.279 45.100 0.230 0.000 0.982 227 G HN 2.417 nan 8.290 nan 0.000 0.473 228 A N 0.080 123.016 122.820 0.193 0.000 2.548 228 A HA 0.498 4.865 4.320 0.078 0.000 0.247 228 A C 0.619 178.296 177.584 0.155 0.000 1.067 228 A CA 1.642 53.788 52.037 0.181 0.000 0.757 228 A CB 0.204 19.292 19.000 0.146 0.000 0.996 228 A HN 0.774 nan 8.150 nan 0.000 0.504 229 D N 1.831 122.331 120.400 0.165 0.000 3.305 229 D HA 0.396 5.083 4.640 0.078 0.000 0.221 229 D C 1.127 177.502 176.300 0.123 0.000 1.187 229 D CA 0.805 54.888 54.000 0.138 0.000 1.276 229 D CB 0.087 40.981 40.800 0.158 0.000 0.924 229 D HN 0.649 nan 8.370 nan 0.000 0.189 230 G N 0.047 108.926 108.800 0.132 0.000 2.572 230 G HA2 0.545 4.552 3.960 0.078 0.000 0.261 230 G HA3 0.545 4.552 3.960 0.078 0.000 0.261 230 G C 0.068 175.034 174.900 0.110 0.000 1.197 230 G CA -0.032 45.141 45.100 0.122 0.000 0.870 230 G HN 0.490 nan 8.290 nan 0.000 0.548 231 M N -0.693 118.960 119.600 0.087 0.000 2.721 231 M HA 0.754 5.281 4.480 0.078 0.000 0.271 231 M C -2.132 174.199 176.300 0.051 0.000 1.259 231 M CA -1.031 54.293 55.300 0.040 0.000 0.835 231 M CB 2.791 35.360 32.600 -0.051 0.000 1.689 231 M HN 0.370 nan 8.290 nan 0.000 0.470 232 D N 0.084 120.482 120.400 -0.004 0.000 2.720 232 D HA 0.461 5.148 4.640 0.078 0.000 0.239 232 D C -2.101 174.212 176.300 0.021 0.000 1.218 232 D CA -0.237 53.809 54.000 0.077 0.000 0.748 232 D CB 2.197 43.156 40.800 0.264 0.000 1.387 232 D HN 0.590 nan 8.370 nan 0.000 0.438 233 F N 1.330 121.372 119.950 0.153 0.000 2.379 233 F HA 0.234 4.809 4.527 0.080 0.000 0.332 233 F C 1.189 177.011 175.800 0.036 0.000 1.096 233 F CA -0.450 57.621 58.000 0.118 0.000 1.105 233 F CB 1.043 40.089 39.000 0.075 0.000 1.189 233 F HN 0.166 nan 8.300 nan 0.000 0.515 234 D N 0.359 120.940 120.400 0.302 0.000 2.478 234 D HA 0.091 4.778 4.640 0.078 0.000 0.263 234 D C 0.686 177.036 176.300 0.084 0.000 1.153 234 D CA -0.598 53.431 54.000 0.048 0.000 1.038 234 D CB 0.267 41.320 40.800 0.421 0.000 1.120 234 D HN 0.732 nan 8.370 nan 0.000 0.564 235 E N -0.913 119.291 120.200 0.007 0.000 2.333 235 E HA -0.207 4.191 4.350 0.078 0.000 0.198 235 E C -0.002 176.650 176.600 0.088 0.000 1.007 235 E CA 0.975 57.395 56.400 0.034 0.000 0.845 235 E CB -0.245 29.457 29.700 0.003 0.000 0.766 235 E HN 0.283 nan 8.360 nan 0.000 0.507 236 D N 0.535 121.023 120.400 0.147 0.000 2.368 236 D HA 0.064 4.751 4.640 0.078 0.000 0.218 236 D C -0.276 176.140 176.300 0.194 0.000 1.112 236 D CA -0.045 54.047 54.000 0.154 0.000 0.834 236 D CB 0.176 41.074 40.800 0.163 0.000 0.953 236 D HN 0.097 nan 8.370 nan 0.000 0.505 237 N N 0.339 119.166 118.700 0.213 0.000 2.782 237 N HA -0.201 4.586 4.740 0.078 0.000 0.251 237 N C -0.744 175.094 175.510 0.547 0.000 1.101 237 N CA 0.427 53.624 53.050 0.246 0.000 0.764 237 N CB -2.055 36.468 38.487 0.061 0.000 1.122 237 N HN 0.401 nan 8.380 nan 0.000 0.561 238 N N 0.498 119.505 118.700 0.511 0.000 2.514 238 N HA 0.348 5.135 4.740 0.078 0.000 0.277 238 N C -0.129 175.655 175.510 0.457 0.000 1.126 238 N CA -0.454 52.890 53.050 0.489 0.000 0.978 238 N CB 0.948 39.709 38.487 0.457 0.000 1.106 238 N HN 0.114 nan 8.380 nan 0.000 0.461 239 L N 3.471 124.901 121.223 0.345 0.000 2.257 239 L HA 0.405 4.792 4.340 0.078 0.000 0.290 239 L C -1.467 175.476 176.870 0.123 0.000 1.044 239 L CA -0.462 54.369 54.840 -0.015 0.000 0.810 239 L CB 0.492 42.448 42.059 -0.172 0.000 1.193 239 L HN 0.415 nan 8.230 nan 0.000 0.425 240 L N 6.228 127.458 121.223 0.010 0.000 2.275 240 L HA 0.564 4.951 4.340 0.078 0.000 0.288 240 L C -0.491 176.414 176.870 0.058 0.000 1.046 240 L CA -0.081 54.762 54.840 0.004 0.000 0.805 240 L CB 1.621 43.592 42.059 -0.146 0.000 1.193 240 L HN 0.306 nan 8.230 nan 0.000 0.426 241 V N 2.442 122.441 119.914 0.141 0.000 2.540 241 V HA 0.679 4.846 4.120 0.078 0.000 0.302 241 V C 0.197 176.393 176.094 0.169 0.000 1.035 241 V CA -1.081 61.316 62.300 0.162 0.000 0.873 241 V CB 1.722 33.697 31.823 0.254 0.000 0.992 241 V HN 0.820 nan 8.190 nan 0.000 0.428 242 A N 3.425 126.345 122.820 0.167 0.000 2.451 242 A HA 0.306 4.673 4.320 0.078 0.000 0.266 242 A C 0.356 178.068 177.584 0.214 0.000 1.119 242 A CA -0.004 52.145 52.037 0.188 0.000 0.786 242 A CB -0.415 18.706 19.000 0.202 0.000 1.061 242 A HN 0.943 nan 8.150 nan 0.000 0.503 243 N N 2.903 121.726 118.700 0.205 0.000 2.801 243 N HA 0.152 4.939 4.740 0.078 0.000 0.235 243 N C -0.590 175.076 175.510 0.260 0.000 1.069 243 N CA -0.552 52.647 53.050 0.248 0.000 0.946 243 N CB 0.186 38.801 38.487 0.213 0.000 1.212 243 N HN 0.761 nan 8.380 nan 0.000 0.509 244 W N 3.719 125.083 121.300 0.106 0.000 2.443 244 W HA 0.127 4.834 4.660 0.079 0.000 0.335 244 W C 1.313 177.884 176.519 0.087 0.000 1.382 244 W CA 1.754 59.139 57.345 0.068 0.000 1.305 244 W CB 0.275 29.760 29.460 0.042 0.000 1.283 244 W HN 0.725 nan 8.180 nan 0.000 0.567 245 G N 2.509 111.146 108.800 -0.272 0.000 2.195 245 G HA2 -0.372 3.635 3.960 0.078 0.000 0.246 245 G HA3 -0.372 3.635 3.960 0.078 0.000 0.246 245 G C 0.938 175.472 174.900 -0.610 0.000 0.984 245 G CA 0.603 45.495 45.100 -0.347 0.000 0.633 245 G HN 1.122 nan 8.290 nan 0.000 0.525 246 S N -0.959 114.406 115.700 -0.558 0.000 2.523 246 S HA 0.473 4.990 4.470 0.078 0.000 0.217 246 S C 1.464 175.982 174.600 -0.137 0.000 0.996 246 S CA 1.229 59.147 58.200 -0.471 0.000 0.921 246 S CB 0.165 63.189 63.200 -0.293 0.000 0.829 246 S HN 1.524 nan 8.310 nan 0.000 0.495 247 S N 0.316 115.874 115.700 -0.237 0.000 3.382 247 S HA -0.155 4.362 4.470 0.078 0.000 0.293 247 S C -0.355 173.904 174.600 -0.567 0.000 1.262 247 S CA 1.226 59.187 58.200 -0.399 0.000 0.969 247 S CB -1.984 60.956 63.200 -0.434 0.000 1.136 247 S HN 0.929 nan 8.310 nan 0.000 0.635 248 H N -1.135 117.789 119.070 -0.243 0.000 2.928 248 H HA 0.746 5.349 4.556 0.079 0.000 0.371 248 H C -0.248 175.024 175.328 -0.094 0.000 1.186 248 H CA -0.631 55.302 56.048 -0.191 0.000 1.134 248 H CB 0.908 30.585 29.762 -0.141 0.000 1.824 248 H HN 0.199 nan 8.280 nan 0.000 0.554 249 I N 2.280 122.887 120.570 0.061 0.000 2.362 249 I HA 0.185 4.402 4.170 0.078 0.000 0.289 249 I C -0.464 175.683 176.117 0.051 0.000 0.994 249 I CA -0.762 60.581 61.300 0.072 0.000 1.158 249 I CB 1.232 39.272 38.000 0.066 0.000 1.315 249 I HN 0.415 nan 8.210 nan 0.000 0.451 250 E N 6.102 126.340 120.200 0.064 0.000 2.301 250 E HA 0.358 4.755 4.350 0.078 0.000 0.275 250 E C -0.778 175.800 176.600 -0.037 0.000 1.030 250 E CA -0.541 55.839 56.400 -0.034 0.000 0.852 250 E CB 2.326 32.004 29.700 -0.037 0.000 1.060 250 E HN 0.183 nan 8.360 nan 0.000 0.401 251 V N 4.123 123.952 119.914 -0.141 0.000 2.350 251 V HA 0.313 4.480 4.120 0.078 0.000 0.285 251 V C -0.460 175.575 176.094 -0.099 0.000 1.014 251 V CA -0.615 61.667 62.300 -0.029 0.000 0.831 251 V CB -0.014 31.844 31.823 0.059 0.000 1.000 251 V HN 0.461 nan 8.190 nan 0.000 0.433 252 F N 2.225 122.248 119.950 0.122 0.000 2.397 252 F HA 0.723 5.295 4.527 0.076 0.000 0.331 252 F C 1.203 177.117 175.800 0.190 0.000 1.090 252 F CA -0.136 57.936 58.000 0.121 0.000 1.065 252 F CB 1.418 40.519 39.000 0.169 0.000 1.184 252 F HN 0.572 nan 8.300 nan 0.000 0.499 253 G N 1.610 110.585 108.800 0.293 0.000 2.580 253 G HA2 0.304 4.311 3.960 0.078 0.000 0.278 253 G HA3 0.304 4.311 3.960 0.078 0.000 0.278 253 G C -2.096 173.023 174.900 0.365 0.000 1.212 253 G CA -1.285 43.977 45.100 0.269 0.000 0.939 253 G HN 0.432 nan 8.290 nan 0.000 0.513 254 P HA -0.037 nan 4.420 nan 0.000 0.223 254 P C 0.719 178.285 177.300 0.443 0.000 1.144 254 P CA 1.058 64.406 63.100 0.414 0.000 0.783 254 P CB 0.309 32.179 31.700 0.282 0.000 0.771 255 D N -1.841 118.705 120.400 0.243 0.000 2.369 255 D HA 0.171 4.858 4.640 0.078 0.000 0.211 255 D C 1.446 177.546 176.300 -0.334 0.000 1.077 255 D CA 0.745 54.806 54.000 0.101 0.000 0.842 255 D CB 0.275 41.104 40.800 0.049 0.000 0.947 255 D HN 0.063 nan 8.370 nan 0.000 0.509 256 G N 0.745 109.146 108.800 -0.666 0.000 2.539 256 G HA2 -0.007 4.000 3.960 0.078 0.000 0.256 256 G HA3 -0.007 4.000 3.960 0.078 0.000 0.256 256 G C 0.721 175.256 174.900 -0.608 0.000 1.233 256 G CA -0.014 44.135 45.100 -1.586 0.000 0.936 256 G HN 0.908 nan 8.290 nan 0.000 0.571 257 G N -2.029 106.432 108.800 -0.564 0.000 2.596 257 G HA2 0.092 4.099 3.960 0.078 0.000 0.258 257 G HA3 0.092 4.099 3.960 0.078 0.000 0.258 257 G C 0.108 175.070 174.900 0.103 0.000 1.207 257 G CA 1.073 46.080 45.100 -0.156 0.000 0.954 257 G HN 1.560 nan 8.290 nan 0.000 0.551 258 Q N 1.620 121.460 119.800 0.066 0.000 2.214 258 Q HA 0.545 4.932 4.340 0.078 0.000 0.251 258 Q C -2.341 173.547 176.000 -0.187 0.000 0.936 258 Q CA -1.609 54.211 55.803 0.029 0.000 0.894 258 Q CB 1.204 29.927 28.738 -0.025 0.000 1.252 258 Q HN 0.313 nan 8.270 nan 0.000 0.448 259 P HA 0.021 nan 4.420 nan 0.000 0.268 259 P C 0.350 177.461 177.300 -0.315 0.000 1.205 259 P CA 0.015 62.655 63.100 -0.767 0.000 0.771 259 P CB 0.757 32.027 31.700 -0.717 0.000 0.858 260 K N 1.856 122.130 120.400 -0.210 0.000 2.186 260 K HA 0.164 4.531 4.320 0.078 0.000 0.202 260 K C 0.902 177.477 176.600 -0.040 0.000 1.052 260 K CA 1.148 57.393 56.287 -0.069 0.000 0.965 260 K CB 0.115 32.623 32.500 0.015 0.000 0.746 260 K HN 0.503 nan 8.250 nan 0.000 0.457 261 M N -0.110 119.465 119.600 -0.042 0.000 2.622 261 M HA 0.319 4.846 4.480 0.078 0.000 0.276 261 M C -1.633 174.651 176.300 -0.026 0.000 1.265 261 M CA -0.603 54.706 55.300 0.015 0.000 0.850 261 M CB 2.258 34.944 32.600 0.144 0.000 1.720 261 M HN -0.185 nan 8.290 nan 0.000 0.465 262 R N 2.072 122.576 120.500 0.007 0.000 2.807 262 R HA 0.739 5.126 4.340 0.078 0.000 0.276 262 R C -1.496 174.857 176.300 0.089 0.000 0.979 262 R CA -0.815 55.294 56.100 0.015 0.000 0.928 262 R CB 2.303 32.573 30.300 -0.049 0.000 1.191 262 R HN 0.637 nan 8.270 nan 0.000 0.471 263 I N 2.023 122.638 120.570 0.075 0.000 2.411 263 I HA 0.310 4.527 4.170 0.078 0.000 0.284 263 I C -0.189 175.837 176.117 -0.151 0.000 1.012 263 I CA -0.914 60.374 61.300 -0.020 0.000 1.119 263 I CB 1.658 39.597 38.000 -0.102 0.000 1.261 263 I HN 0.261 nan 8.210 nan 0.000 0.448 264 R N 5.192 125.545 120.500 -0.245 0.000 2.401 264 R HA 0.332 4.719 4.340 0.078 0.000 0.299 264 R C -1.187 174.653 176.300 -0.767 0.000 1.064 264 R CA 0.118 55.862 56.100 -0.592 0.000 1.000 264 R CB 0.223 30.250 30.300 -0.456 0.000 0.973 264 R HN 0.650 nan 8.270 nan 0.000 0.438 265 C N 7.188 125.827 119.300 -1.102 0.000 2.366 265 C HA 0.457 4.964 4.460 0.078 0.000 0.345 265 C C -1.415 172.603 174.990 -1.620 0.000 1.209 265 C CA -1.244 56.652 59.018 -1.870 0.000 2.050 265 C CB 1.947 28.458 27.740 -2.049 0.000 2.359 265 C HN 0.760 nan 8.230 nan 0.000 0.527 266 P HA 0.134 nan 4.420 nan 0.000 0.259 266 P C -0.745 176.141 177.300 -0.690 0.000 1.480 266 P CA 0.519 63.035 63.100 -0.972 0.000 0.842 266 P CB -0.436 30.789 31.700 -0.792 0.000 1.513 267 F N -3.704 115.886 119.950 -0.601 0.000 2.693 267 F HA 0.492 5.065 4.527 0.076 0.000 0.309 267 F C 1.070 176.634 175.800 -0.394 0.000 1.129 267 F CA -1.230 56.519 58.000 -0.417 0.000 0.948 267 F CB 0.894 39.677 39.000 -0.362 0.000 1.315 267 F HN -0.316 nan 8.300 nan 0.000 0.447 268 E N 0.219 120.359 120.200 -0.101 0.000 2.250 268 E HA 0.116 4.513 4.350 0.078 0.000 0.192 268 E C -0.068 176.352 176.600 -0.299 0.000 0.986 268 E CA 0.518 56.780 56.400 -0.230 0.000 0.849 268 E CB 0.283 29.842 29.700 -0.236 0.000 0.797 268 E HN 0.611 nan 8.360 nan 0.000 0.482 269 K N 2.232 122.483 120.400 -0.248 0.000 2.901 269 K HA 0.262 4.629 4.320 0.078 0.000 0.199 269 K C -2.582 173.909 176.600 -0.182 0.000 1.140 269 K CA -1.781 54.182 56.287 -0.541 0.000 1.030 269 K CB 1.470 33.391 32.500 -0.964 0.000 1.437 269 K HN 0.086 nan 8.250 nan 0.000 0.552 270 P HA -0.049 nan 4.420 nan 0.000 0.267 270 P C 0.325 177.737 177.300 0.187 0.000 1.205 270 P CA 0.293 63.536 63.100 0.238 0.000 0.765 270 P CB 1.628 33.512 31.700 0.306 0.000 0.828 271 S N 2.412 118.186 115.700 0.123 0.000 2.506 271 S HA 0.116 4.633 4.470 0.078 0.000 0.230 271 S C 0.601 175.285 174.600 0.140 0.000 1.066 271 S CA 0.131 58.374 58.200 0.072 0.000 0.940 271 S CB -0.187 62.870 63.200 -0.239 0.000 0.818 271 S HN 0.608 nan 8.310 nan 0.000 0.518 272 N N -0.679 118.129 118.700 0.181 0.000 2.927 272 N HA 0.578 5.365 4.740 0.078 0.000 0.248 272 N C -2.485 173.174 175.510 0.250 0.000 1.443 272 N CA -0.851 52.319 53.050 0.200 0.000 0.870 272 N CB 1.661 40.260 38.487 0.185 0.000 1.444 272 N HN 0.282 nan 8.380 nan 0.000 0.519 273 L N -0.982 120.395 121.223 0.257 0.000 2.518 273 L HA 0.727 5.114 4.340 0.078 0.000 0.257 273 L C -1.403 175.675 176.870 0.348 0.000 0.980 273 L CA -0.671 54.331 54.840 0.270 0.000 0.837 273 L CB 1.878 44.039 42.059 0.171 0.000 1.410 273 L HN 0.696 nan 8.230 nan 0.000 0.410 274 H N 0.352 119.565 119.070 0.239 0.000 3.086 274 H HA 0.675 5.278 4.556 0.077 0.000 0.353 274 H C -1.767 173.779 175.328 0.363 0.000 1.134 274 H CA -0.427 55.832 56.048 0.352 0.000 1.248 274 H CB 1.420 31.450 29.762 0.447 0.000 1.878 274 H HN 0.578 nan 8.280 nan 0.000 0.527 275 F N 2.668 122.617 119.950 -0.003 0.000 2.389 275 F HA 0.246 4.820 4.527 0.077 0.000 0.337 275 F C 0.814 176.659 175.800 0.076 0.000 1.112 275 F CA -0.182 57.855 58.000 0.061 0.000 1.192 275 F CB 0.819 39.798 39.000 -0.035 0.000 1.185 275 F HN 0.344 nan 8.300 nan 0.000 0.552 276 K N 4.346 124.834 120.400 0.148 0.000 2.276 276 K HA 0.304 4.671 4.320 0.078 0.000 0.283 276 K C -2.604 173.841 176.600 -0.259 0.000 1.044 276 K CA -1.728 54.214 56.287 -0.575 0.000 0.944 276 K CB 0.754 33.044 32.500 -0.350 0.000 1.012 276 K HN 0.182 nan 8.250 nan 0.000 0.472 277 P HA -0.081 nan 4.420 nan 0.000 0.264 277 P C -0.934 176.322 177.300 -0.073 0.000 1.183 277 P CA 0.543 63.579 63.100 -0.107 0.000 0.763 277 P CB 0.516 32.172 31.700 -0.074 0.000 0.807 278 Q N -1.548 118.234 119.800 -0.029 0.000 2.481 278 Q HA -0.168 4.219 4.340 0.078 0.000 0.258 278 Q C 0.296 176.297 176.000 0.001 0.000 0.961 278 Q CA 1.797 57.591 55.803 -0.016 0.000 1.121 278 Q CB -2.740 25.987 28.738 -0.019 0.000 1.503 278 Q HN 0.759 nan 8.270 nan 0.000 0.544 279 T N -4.656 109.916 114.554 0.029 0.000 2.778 279 T HA 0.637 5.034 4.350 0.078 0.000 0.293 279 T C 0.574 175.367 174.700 0.154 0.000 1.144 279 T CA -0.775 61.363 62.100 0.063 0.000 1.010 279 T CB 1.551 70.446 68.868 0.045 0.000 1.325 279 T HN 0.019 nan 8.240 nan 0.000 0.515 280 K N 0.191 120.680 120.400 0.147 0.000 2.374 280 K HA 0.213 4.580 4.320 0.078 0.000 0.196 280 K C 0.036 176.728 176.600 0.154 0.000 1.023 280 K CA -0.078 56.350 56.287 0.235 0.000 1.103 280 K CB 0.285 32.861 32.500 0.126 0.000 0.848 280 K HN 0.550 nan 8.250 nan 0.000 0.528 281 T N 2.271 116.859 114.554 0.057 0.000 2.799 281 T HA 0.238 4.635 4.350 0.078 0.000 0.296 281 T C 0.171 174.720 174.700 -0.251 0.000 0.947 281 T CA 0.115 62.131 62.100 -0.139 0.000 1.141 281 T CB 0.644 69.477 68.868 -0.058 0.000 0.891 281 T HN 0.055 nan 8.240 nan 0.000 0.533 282 I N 3.591 123.749 120.570 -0.687 0.000 2.362 282 I HA 0.371 4.588 4.170 0.078 0.000 0.289 282 I C -0.528 175.289 176.117 -0.500 0.000 0.994 282 I CA -0.792 60.047 61.300 -0.769 0.000 1.158 282 I CB 1.223 38.424 38.000 -1.330 0.000 1.315 282 I HN 0.534 nan 8.210 nan 0.000 0.451 283 F N 5.783 125.663 119.950 -0.116 0.000 2.411 283 F HA 0.407 4.981 4.527 0.077 0.000 0.350 283 F C 0.123 176.045 175.800 0.203 0.000 1.114 283 F CA -0.631 57.401 58.000 0.054 0.000 1.135 283 F CB 1.409 40.408 39.000 -0.003 0.000 1.120 283 F HN 0.049 nan 8.300 nan 0.000 0.495 284 V N 2.565 122.724 119.914 0.408 0.000 2.448 284 V HA 0.419 4.586 4.120 0.078 0.000 0.295 284 V C -0.062 176.309 176.094 0.463 0.000 1.025 284 V CA -0.863 61.720 62.300 0.471 0.000 0.859 284 V CB 1.797 34.005 31.823 0.640 0.000 0.988 284 V HN 0.822 nan 8.190 nan 0.000 0.431 285 T N 1.792 116.559 114.554 0.356 0.000 2.928 285 T HA 0.856 5.253 4.350 0.078 0.000 0.284 285 T C -0.607 174.182 174.700 0.148 0.000 1.008 285 T CA -0.715 61.545 62.100 0.267 0.000 1.057 285 T CB 1.901 70.916 68.868 0.245 0.000 1.018 285 T HN 0.868 nan 8.240 nan 0.000 0.493 286 E N -0.387 119.847 120.200 0.056 0.000 2.366 286 E HA 0.353 4.750 4.350 0.078 0.000 0.278 286 E C -0.519 176.164 176.600 0.138 0.000 0.923 286 E CA -1.017 55.335 56.400 -0.080 0.000 0.761 286 E CB 0.749 30.030 29.700 -0.700 0.000 1.231 286 E HN 0.713 nan 8.360 nan 0.000 0.443 287 H N 0.319 119.414 119.070 0.043 0.000 2.563 287 H HA 0.086 4.689 4.556 0.078 0.000 0.264 287 H C 1.122 176.462 175.328 0.020 0.000 0.957 287 H CA 0.496 56.606 56.048 0.103 0.000 1.173 287 H CB 0.722 30.686 29.762 0.337 0.000 1.420 287 H HN 0.734 nan 8.280 nan 0.000 0.551 288 E N 1.707 121.938 120.200 0.051 0.000 2.028 288 E HA -0.152 4.245 4.350 0.078 0.000 0.191 288 E C 0.801 177.428 176.600 0.046 0.000 0.988 288 E CA 1.330 57.739 56.400 0.014 0.000 0.799 288 E CB 0.181 29.872 29.700 -0.015 0.000 0.755 288 E HN 0.512 nan 8.360 nan 0.000 0.447 289 N N 0.179 118.912 118.700 0.055 0.000 2.205 289 N HA 0.084 4.872 4.740 0.078 0.000 0.201 289 N C -0.883 174.659 175.510 0.053 0.000 1.128 289 N CA 0.001 53.093 53.050 0.069 0.000 0.867 289 N CB 0.713 39.274 38.487 0.123 0.000 0.996 289 N HN 0.054 nan 8.380 nan 0.000 0.503 290 N N 0.494 119.233 118.700 0.065 0.000 2.708 290 N HA -0.180 4.607 4.740 0.078 0.000 0.255 290 N C -1.076 174.459 175.510 0.042 0.000 1.046 290 N CA 0.948 54.036 53.050 0.064 0.000 0.715 290 N CB -1.148 37.357 38.487 0.029 0.000 0.895 290 N HN 0.438 nan 8.380 nan 0.000 0.545 291 A N -1.129 121.721 122.820 0.050 0.000 2.524 291 A HA 0.867 5.234 4.320 0.078 0.000 0.286 291 A C -0.517 177.101 177.584 0.056 0.000 1.203 291 A CA -0.520 51.511 52.037 -0.011 0.000 0.736 291 A CB 1.889 20.808 19.000 -0.135 0.000 1.322 291 A HN 0.061 nan 8.150 nan 0.000 0.424 292 V N -0.445 119.457 119.914 -0.019 0.000 2.656 292 V HA 0.626 4.793 4.120 0.078 0.000 0.307 292 V C -1.178 174.944 176.094 0.046 0.000 1.051 292 V CA -0.269 62.137 62.300 0.177 0.000 0.893 292 V CB 1.303 33.296 31.823 0.284 0.000 0.999 292 V HN 0.901 nan 8.190 nan 0.000 0.426 293 W N 2.610 124.031 121.300 0.202 0.000 3.017 293 W HA 0.817 5.524 4.660 0.079 0.000 0.341 293 W C -0.388 176.149 176.519 0.030 0.000 1.180 293 W CA -0.930 56.539 57.345 0.207 0.000 1.097 293 W CB 1.554 31.301 29.460 0.478 0.000 1.468 293 W HN 0.539 nan 8.180 nan 0.000 0.584 294 K N 0.658 121.145 120.400 0.145 0.000 2.527 294 K HA 0.828 5.195 4.320 0.078 0.000 0.260 294 K C -1.458 175.007 176.600 -0.223 0.000 0.937 294 K CA -0.773 55.292 56.287 -0.369 0.000 0.826 294 K CB 2.530 34.445 32.500 -0.976 0.000 1.359 294 K HN 0.492 nan 8.250 nan 0.000 0.434 295 F N -1.267 118.375 119.950 -0.514 0.000 2.662 295 F HA 0.541 5.114 4.527 0.077 0.000 0.312 295 F C -1.290 174.342 175.800 -0.280 0.000 1.113 295 F CA -1.070 56.638 58.000 -0.487 0.000 0.951 295 F CB 1.650 40.073 39.000 -0.963 0.000 1.344 295 F HN 0.316 nan 8.300 nan 0.000 0.462 296 E N 2.585 122.786 120.200 0.002 0.000 2.167 296 E HA 0.054 4.451 4.350 0.078 0.000 0.284 296 E C -1.080 175.655 176.600 0.225 0.000 1.016 296 E CA -0.272 56.129 56.400 0.001 0.000 0.817 296 E CB 1.490 31.213 29.700 0.039 0.000 1.080 296 E HN 0.812 nan 8.360 nan 0.000 0.397 297 W N 3.255 124.502 121.300 -0.089 0.000 2.166 297 W HA 0.046 4.755 4.660 0.081 0.000 0.364 297 W C 0.754 177.352 176.519 0.130 0.000 1.344 297 W CA -0.446 56.961 57.345 0.104 0.000 1.471 297 W CB 0.855 30.373 29.460 0.097 0.000 1.220 297 W HN 0.504 nan 8.180 nan 0.000 0.666 298 Q N 0.648 119.847 119.800 -1.001 0.000 2.364 298 Q HA -0.109 4.278 4.340 0.078 0.000 0.207 298 Q C 0.243 175.957 176.000 -0.477 0.000 0.970 298 Q CA 1.137 56.460 55.803 -0.799 0.000 0.888 298 Q CB 0.142 28.245 28.738 -1.059 0.000 0.951 298 Q HN 0.341 nan 8.270 nan 0.000 0.469 299 R N -1.271 118.997 120.500 -0.386 0.000 2.762 299 R HA 0.346 4.733 4.340 0.078 0.000 0.271 299 R C -1.225 175.185 176.300 0.183 0.000 1.038 299 R CA -0.991 55.079 56.100 -0.051 0.000 0.906 299 R CB 0.444 30.717 30.300 -0.044 0.000 1.259 299 R HN -0.229 nan 8.270 nan 0.000 0.457 300 N N -0.512 118.239 118.700 0.086 0.000 2.371 300 N HA 0.241 5.028 4.740 0.078 0.000 0.243 300 N C -0.020 175.332 175.510 -0.263 0.000 1.287 300 N CA 0.745 53.810 53.050 0.026 0.000 0.911 300 N CB 0.562 39.040 38.487 -0.015 0.000 1.142 300 N HN 0.689 nan 8.380 nan 0.000 0.451 301 G N -0.252 108.132 108.800 -0.695 0.000 2.572 301 G HA2 0.252 4.259 3.960 0.078 0.000 0.261 301 G HA3 0.252 4.259 3.960 0.078 0.000 0.261 301 G C -0.097 174.506 174.900 -0.496 0.000 1.197 301 G CA -0.270 43.958 45.100 -1.453 0.000 0.870 301 G HN 0.466 nan 8.290 nan 0.000 0.548 302 K N 0.213 120.423 120.400 -0.318 0.000 2.382 302 K HA 0.119 4.486 4.320 0.078 0.000 0.275 302 K C 0.644 177.259 176.600 0.025 0.000 1.009 302 K CA -0.148 56.118 56.287 -0.035 0.000 0.970 302 K CB 0.561 33.119 32.500 0.097 0.000 0.934 302 K HN 0.379 nan 8.250 nan 0.000 0.479 303 K N 3.549 124.004 120.400 0.093 0.000 2.447 303 K HA -0.054 4.313 4.320 0.078 0.000 0.281 303 K C -0.194 176.564 176.600 0.263 0.000 1.031 303 K CA 0.039 56.400 56.287 0.122 0.000 1.019 303 K CB 0.448 32.987 32.500 0.065 0.000 0.918 303 K HN 0.508 nan 8.250 nan 0.000 0.476 304 Q N 2.504 122.441 119.800 0.229 0.000 2.368 304 Q HA -0.070 4.317 4.340 0.078 0.000 0.237 304 Q C 0.711 176.930 176.000 0.364 0.000 0.987 304 Q CA 0.229 56.226 55.803 0.324 0.000 0.896 304 Q CB 0.530 29.458 28.738 0.316 0.000 1.241 304 Q HN 0.742 nan 8.270 nan 0.000 0.485 305 Y N 1.435 121.911 120.300 0.295 0.000 2.165 305 Y HA -0.305 4.293 4.550 0.079 0.000 0.286 305 Y C 2.313 178.234 175.900 0.036 0.000 1.155 305 Y CA 2.243 60.462 58.100 0.199 0.000 1.164 305 Y CB -0.063 38.462 38.460 0.109 0.000 0.978 305 Y HN 0.774 nan 8.280 nan 0.000 0.513 306 C N 0.256 119.516 119.300 -0.066 0.000 2.422 306 C HA -0.087 4.420 4.460 0.078 0.000 0.286 306 C C 1.987 176.911 174.990 -0.109 0.000 1.412 306 C CA 1.022 59.941 59.018 -0.164 0.000 1.786 306 C CB -1.309 26.460 27.740 0.049 0.000 1.835 306 C HN 0.646 nan 8.230 nan 0.000 0.533 307 E N 1.391 121.569 120.200 -0.036 0.000 2.318 307 E HA 0.012 4.409 4.350 0.078 0.000 0.193 307 E C 1.191 177.735 176.600 -0.093 0.000 0.998 307 E CA 0.823 57.205 56.400 -0.031 0.000 0.859 307 E CB 0.033 29.744 29.700 0.019 0.000 0.812 307 E HN 0.862 nan 8.360 nan 0.000 0.492 308 T N -0.704 113.754 114.554 -0.159 0.000 2.813 308 T HA 0.312 4.709 4.350 0.078 0.000 0.297 308 T C 0.204 174.786 174.700 -0.198 0.000 1.036 308 T CA -0.453 61.526 62.100 -0.203 0.000 1.044 308 T CB 0.893 69.598 68.868 -0.271 0.000 0.993 308 T HN -0.062 nan 8.240 nan 0.000 0.535 309 L N 2.071 123.200 121.223 -0.156 0.000 2.296 309 L HA 0.417 4.804 4.340 0.078 0.000 0.286 309 L C 1.616 178.387 176.870 -0.166 0.000 1.023 309 L CA -0.881 53.886 54.840 -0.122 0.000 0.812 309 L CB 1.707 43.738 42.059 -0.045 0.000 1.223 309 L HN 0.891 nan 8.230 nan 0.000 0.421 310 K N 2.898 123.151 120.400 -0.245 0.000 2.057 310 K HA -0.051 4.316 4.320 0.078 0.000 0.206 310 K C 0.717 177.009 176.600 -0.513 0.000 1.050 310 K CA 1.618 57.634 56.287 -0.452 0.000 0.935 310 K CB 0.128 32.212 32.500 -0.693 0.000 0.715 310 K HN 0.434 nan 8.250 nan 0.000 0.439 311 F N 1.020 120.950 119.950 -0.033 0.000 2.819 311 F HA 0.317 4.891 4.527 0.079 0.000 0.294 311 F C 0.902 176.692 175.800 -0.016 0.000 1.166 311 F CA -0.540 57.447 58.000 -0.022 0.000 1.374 311 F CB 0.378 39.368 39.000 -0.017 0.000 0.956 311 F HN -0.002 nan 8.300 nan 0.000 0.509 312 G N -0.016 108.832 108.800 0.079 0.000 2.557 312 G HA2 0.357 4.364 3.960 0.078 0.000 0.292 312 G HA3 0.357 4.364 3.960 0.078 0.000 0.292 312 G C 1.045 175.983 174.900 0.063 0.000 1.237 312 G CA -0.429 44.714 45.100 0.072 0.000 0.978 312 G HN 0.137 nan 8.290 nan 0.000 0.498 313 I N -1.312 119.314 120.570 0.094 0.000 2.556 313 I HA 0.203 4.420 4.170 0.078 0.000 0.251 313 I C 0.423 176.519 176.117 -0.035 0.000 1.105 313 I CA 0.587 61.925 61.300 0.062 0.000 1.436 313 I CB -0.121 37.978 38.000 0.165 0.000 1.139 313 I HN 0.157 nan 8.210 nan 0.000 0.438 314 F N 0.000 119.937 119.950 -0.022 0.000 2.286 314 F HA 0.000 4.574 4.527 0.078 0.000 0.279 314 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 314 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574