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 2wnz_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.325 175.328 -0.005 0.000 0.993 -1 H CA 0.000 56.074 56.048 0.043 0.000 1.023 -1 H CB 0.000 29.797 29.762 0.058 0.000 1.292 0 H N 1.855 120.952 119.070 0.045 0.000 2.489 0 H HA -0.098 4.457 4.556 -0.000 0.000 0.295 0 H C 1.174 176.452 175.328 -0.083 0.000 1.082 0 H CA 1.532 57.544 56.048 -0.060 0.000 1.295 0 H CB -0.295 29.381 29.762 -0.142 0.000 1.380 0 H HN 0.527 nan 8.280 nan 0.000 0.548 1 H N 1.562 120.339 119.070 -0.488 0.000 2.293 1 H HA 0.049 4.604 4.556 -0.000 0.000 0.300 1 H C 2.265 177.543 175.328 -0.083 0.000 1.082 1 H CA 1.581 57.459 56.048 -0.283 0.000 1.308 1 H CB -0.338 29.257 29.762 -0.278 0.000 1.375 1 H HN 0.555 nan 8.280 nan 0.000 0.495 2 A N 0.670 123.542 122.820 0.087 0.000 2.235 2 A HA -0.068 4.252 4.320 -0.000 0.000 0.208 2 A C 2.366 179.982 177.584 0.054 0.000 1.172 2 A CA 1.061 53.143 52.037 0.076 0.000 0.786 2 A CB -0.750 18.299 19.000 0.082 0.000 0.804 2 A HN 0.412 nan 8.150 nan 0.000 0.479 3 T N 2.178 116.758 114.554 0.044 0.000 2.755 3 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 3 T C 1.869 176.595 174.700 0.042 0.000 1.041 3 T CA 2.074 64.197 62.100 0.037 0.000 1.147 3 T CB -0.775 68.120 68.868 0.046 0.000 0.847 3 T HN 0.872 nan 8.240 nan 0.000 0.478 4 N N 0.985 119.717 118.700 0.054 0.000 2.443 4 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 4 N C 1.686 177.244 175.510 0.080 0.000 1.037 4 N CA 0.808 53.894 53.050 0.061 0.000 0.896 4 N CB -0.631 37.891 38.487 0.058 0.000 0.959 4 N HN 0.468 nan 8.380 nan 0.000 0.442 5 L N -0.126 121.152 121.223 0.092 0.000 2.591 5 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 5 L C 1.293 178.266 176.870 0.172 0.000 1.133 5 L CA -0.280 54.652 54.840 0.153 0.000 0.880 5 L CB -0.191 41.977 42.059 0.183 0.000 1.033 5 L HN 0.075 nan 8.230 nan 0.000 0.450 6 R N 0.920 121.466 120.500 0.077 0.000 2.491 6 R HA 0.429 4.769 4.340 -0.000 0.000 0.283 6 R C 0.155 176.538 176.300 0.138 0.000 1.072 6 R CA 0.875 57.003 56.100 0.046 0.000 1.048 6 R CB 0.535 30.839 30.300 0.007 0.000 0.983 6 R HN 0.163 nan 8.270 nan 0.000 0.450 7 G N 1.251 110.171 108.800 0.200 0.000 2.350 7 G HA2 0.027 3.987 3.960 -0.000 0.000 0.282 7 G HA3 0.027 3.987 3.960 -0.000 0.000 0.282 7 G C -1.743 173.331 174.900 0.289 0.000 1.314 7 G CA -0.613 44.612 45.100 0.209 0.000 0.915 7 G HN 0.492 nan 8.290 nan 0.000 0.499 8 V N 1.989 122.024 119.914 0.202 0.000 2.328 8 V HA 0.623 4.742 4.120 -0.000 0.000 0.278 8 V C -0.080 176.111 176.094 0.161 0.000 1.021 8 V CA -0.396 62.004 62.300 0.166 0.000 0.838 8 V CB 1.083 32.888 31.823 -0.030 0.000 0.999 8 V HN 0.603 nan 8.190 nan 0.000 0.447 9 M N 4.230 123.962 119.600 0.219 0.000 2.181 9 M HA 0.601 5.080 4.480 -0.000 0.000 0.323 9 M C 0.058 176.426 176.300 0.112 0.000 1.004 9 M CA -0.659 54.707 55.300 0.110 0.000 0.941 9 M CB 1.477 34.055 32.600 -0.037 0.000 1.579 9 M HN 0.571 nan 8.290 nan 0.000 0.427 10 A N 2.772 125.665 122.820 0.122 0.000 2.440 10 A HA 0.624 4.944 4.320 -0.000 0.000 0.251 10 A C 0.505 178.030 177.584 -0.100 0.000 1.089 10 A CA -0.361 51.684 52.037 0.013 0.000 0.779 10 A CB 0.117 19.163 19.000 0.077 0.000 1.022 10 A HN 0.946 nan 8.150 nan 0.000 0.492 11 A N 2.940 125.615 122.820 -0.241 0.000 2.437 11 A HA 0.476 4.796 4.320 -0.000 0.000 0.303 11 A C 0.033 177.544 177.584 -0.122 0.000 1.324 11 A CA -0.355 51.587 52.037 -0.157 0.000 0.983 11 A CB -0.475 18.364 19.000 -0.268 0.000 1.142 11 A HN 1.129 nan 8.150 nan 0.000 0.541 12 L N 3.674 124.856 121.223 -0.068 0.000 2.455 12 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 12 L C -0.039 176.740 176.870 -0.152 0.000 1.174 12 L CA 0.288 55.080 54.840 -0.081 0.000 0.869 12 L CB 0.249 42.279 42.059 -0.048 0.000 1.130 12 L HN 0.616 nan 8.230 nan 0.000 0.474 13 L N 4.118 125.241 121.223 -0.166 0.000 2.436 13 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 13 L C 0.478 177.194 176.870 -0.257 0.000 1.168 13 L CA -0.083 54.614 54.840 -0.237 0.000 0.815 13 L CB 0.466 42.407 42.059 -0.196 0.000 1.109 13 L HN 0.584 nan 8.230 nan 0.000 0.462 14 T N 2.729 117.067 114.554 -0.360 0.000 2.770 14 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 14 T C -2.413 171.808 174.700 -0.798 0.000 0.997 14 T CA -1.211 60.582 62.100 -0.512 0.000 0.949 14 T CB 1.136 69.688 68.868 -0.526 0.000 0.941 14 T HN 0.260 nan 8.240 nan 0.000 0.457 15 P HA 0.391 nan 4.420 nan 0.000 0.275 15 P C -0.857 176.058 177.300 -0.641 0.000 1.227 15 P CA -0.278 62.535 63.100 -0.477 0.000 0.781 15 P CB 0.424 31.981 31.700 -0.239 0.000 0.906 16 F N 0.780 120.706 119.950 -0.039 0.000 2.618 16 F HA 0.442 4.968 4.527 -0.000 0.000 0.332 16 F C 0.719 176.502 175.800 -0.029 0.000 1.061 16 F CA -0.608 57.376 58.000 -0.027 0.000 0.974 16 F CB 0.822 39.813 39.000 -0.016 0.000 1.310 16 F HN 0.258 nan 8.300 nan 0.000 0.491 17 D N -0.709 119.808 120.400 0.196 0.000 2.494 17 D HA 0.254 4.894 4.640 -0.000 0.000 0.259 17 D C 0.558 176.901 176.300 0.072 0.000 1.109 17 D CA -0.563 53.492 54.000 0.090 0.000 1.040 17 D CB 0.508 41.343 40.800 0.059 0.000 1.175 17 D HN 0.398 nan 8.370 nan 0.000 0.584 18 Q N -1.294 118.527 119.800 0.034 0.000 2.437 18 Q HA -0.096 4.243 4.340 -0.000 0.000 0.210 18 Q C 1.114 177.123 176.000 0.016 0.000 0.972 18 Q CA 1.464 57.279 55.803 0.019 0.000 0.903 18 Q CB -0.073 28.669 28.738 0.007 0.000 0.967 18 Q HN 0.392 nan 8.270 nan 0.000 0.486 19 Q N -0.269 119.543 119.800 0.020 0.000 2.403 19 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 19 Q C 0.041 176.039 176.000 -0.004 0.000 0.932 19 Q CA 0.346 56.155 55.803 0.009 0.000 0.945 19 Q CB 0.435 29.181 28.738 0.013 0.000 1.045 19 Q HN 0.481 nan 8.270 nan 0.000 0.511 20 Q N -1.928 117.871 119.800 -0.002 0.000 2.385 20 Q HA -0.178 4.162 4.340 -0.000 0.000 0.215 20 Q C -0.086 175.888 176.000 -0.044 0.000 0.671 20 Q CA 0.801 56.554 55.803 -0.083 0.000 1.335 20 Q CB -1.870 26.781 28.738 -0.145 0.000 1.425 20 Q HN 0.414 nan 8.270 nan 0.000 0.781 21 A N 0.711 123.571 122.820 0.067 0.000 2.304 21 A HA 0.566 4.886 4.320 -0.000 0.000 0.271 21 A C 0.495 178.238 177.584 0.265 0.000 1.091 21 A CA -0.433 51.673 52.037 0.116 0.000 0.812 21 A CB 0.372 19.413 19.000 0.069 0.000 1.056 21 A HN 0.257 nan 8.150 nan 0.000 0.489 22 L N 1.103 122.475 121.223 0.247 0.000 2.525 22 L HA 0.035 4.375 4.340 -0.000 0.000 0.278 22 L C 0.105 177.022 176.870 0.077 0.000 1.218 22 L CA 0.139 55.090 54.840 0.186 0.000 0.878 22 L CB 0.213 42.329 42.059 0.095 0.000 1.127 22 L HN 0.692 nan 8.230 nan 0.000 0.492 23 D N 3.149 123.550 120.400 0.002 0.000 2.485 23 D HA 0.129 4.768 4.640 -0.000 0.000 0.229 23 D C 0.739 177.008 176.300 -0.051 0.000 1.101 23 D CA -0.316 53.672 54.000 -0.019 0.000 0.906 23 D CB 0.864 41.649 40.800 -0.025 0.000 1.019 23 D HN 0.365 nan 8.370 nan 0.000 0.516 24 K N 1.705 122.086 120.400 -0.032 0.000 2.097 24 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 24 K C 1.848 178.425 176.600 -0.039 0.000 1.050 24 K CA 1.092 57.355 56.287 -0.040 0.000 0.938 24 K CB 0.156 32.639 32.500 -0.028 0.000 0.718 24 K HN 0.390 nan 8.250 nan 0.000 0.442 25 A N 1.091 123.893 122.820 -0.029 0.000 1.902 25 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 25 A C 2.212 179.777 177.584 -0.032 0.000 1.181 25 A CA 1.890 53.912 52.037 -0.025 0.000 0.623 25 A CB -0.520 18.470 19.000 -0.017 0.000 0.818 25 A HN 0.164 nan 8.150 nan 0.000 0.443 26 S N -0.628 115.046 115.700 -0.042 0.000 2.383 26 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 26 S C 1.833 176.393 174.600 -0.067 0.000 1.026 26 S CA 1.178 59.345 58.200 -0.055 0.000 0.981 26 S CB -0.392 62.769 63.200 -0.065 0.000 0.818 26 S HN 0.486 nan 8.310 nan 0.000 0.472 27 L N 2.383 123.559 121.223 -0.079 0.000 2.012 27 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 27 L C 2.188 179.030 176.870 -0.046 0.000 1.073 27 L CA 1.788 56.580 54.840 -0.081 0.000 0.748 27 L CB -0.500 41.504 42.059 -0.092 0.000 0.891 27 L HN 0.141 nan 8.230 nan 0.000 0.431 28 R N -0.938 119.540 120.500 -0.037 0.000 2.073 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 28 R C 2.370 178.670 176.300 -0.001 0.000 1.134 28 R CA 1.575 57.662 56.100 -0.021 0.000 0.952 28 R CB -0.395 29.891 30.300 -0.022 0.000 0.850 28 R HN 0.394 nan 8.270 nan 0.000 0.433 29 R N 0.479 120.976 120.500 -0.004 0.000 2.091 29 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 29 R C 2.320 178.653 176.300 0.054 0.000 1.136 29 R CA 1.264 57.374 56.100 0.017 0.000 0.959 29 R CB -0.519 29.774 30.300 -0.012 0.000 0.856 29 R HN 0.115 nan 8.270 nan 0.000 0.437 30 L N 0.777 122.013 121.223 0.022 0.000 2.083 30 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 30 L C 2.077 179.014 176.870 0.112 0.000 1.083 30 L CA 1.486 56.364 54.840 0.064 0.000 0.752 30 L CB -0.272 41.783 42.059 -0.007 0.000 0.899 30 L HN -0.088 nan 8.230 nan 0.000 0.433 31 V N -0.487 119.458 119.914 0.052 0.000 2.295 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 31 V C 2.661 178.792 176.094 0.062 0.000 1.049 31 V CA 1.730 64.055 62.300 0.042 0.000 1.024 31 V CB -0.684 31.141 31.823 0.003 0.000 0.648 31 V HN 0.506 nan 8.190 nan 0.000 0.447 32 Q N -1.094 118.748 119.800 0.070 0.000 2.119 32 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 32 Q C 2.071 178.138 176.000 0.110 0.000 0.972 32 Q CA 1.574 57.418 55.803 0.068 0.000 0.847 32 Q CB -0.622 28.151 28.738 0.058 0.000 0.903 32 Q HN 0.655 nan 8.270 nan 0.000 0.433 33 F N 2.385 122.343 119.950 0.013 0.000 2.126 33 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 33 F C 1.822 177.655 175.800 0.056 0.000 1.096 33 F CA 1.270 59.290 58.000 0.033 0.000 1.255 33 F CB -0.170 38.852 39.000 0.037 0.000 0.997 33 F HN 0.113 nan 8.300 nan 0.000 0.479 34 N N 0.650 119.406 118.700 0.094 0.000 2.188 34 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 34 N C 2.079 177.573 175.510 -0.027 0.000 1.018 34 N CA 1.771 54.832 53.050 0.018 0.000 0.858 34 N CB -0.276 38.259 38.487 0.081 0.000 0.989 34 N HN 0.358 nan 8.380 nan 0.000 0.426 35 I N 1.665 122.227 120.570 -0.012 0.000 2.179 35 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 35 I C 2.172 178.260 176.117 -0.049 0.000 1.088 35 I CA 1.187 62.475 61.300 -0.021 0.000 1.357 35 I CB -0.237 37.756 38.000 -0.011 0.000 1.051 35 I HN 0.098 nan 8.210 nan 0.000 0.409 36 Q N 0.187 119.939 119.800 -0.079 0.000 2.291 36 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 36 Q C 1.984 177.890 176.000 -0.157 0.000 0.976 36 Q CA 0.992 56.729 55.803 -0.110 0.000 0.875 36 Q CB -0.089 28.583 28.738 -0.109 0.000 0.927 36 Q HN 0.580 nan 8.270 nan 0.000 0.450 37 Q N -0.844 118.846 119.800 -0.183 0.000 2.472 37 Q HA 0.014 4.353 4.340 -0.000 0.000 0.208 37 Q C 0.764 176.767 176.000 0.006 0.000 0.958 37 Q CA 0.533 56.279 55.803 -0.096 0.000 0.932 37 Q CB 0.457 29.181 28.738 -0.022 0.000 1.007 37 Q HN 0.544 nan 8.270 nan 0.000 0.508 38 G N 1.238 110.029 108.800 -0.015 0.000 2.132 38 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.234 38 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.234 38 G C -0.024 174.892 174.900 0.027 0.000 0.989 38 G CA -0.230 44.875 45.100 0.009 0.000 0.676 38 G HN 0.278 nan 8.290 nan 0.000 0.522 39 I N 1.062 121.647 120.570 0.025 0.000 2.813 39 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 39 I C 1.241 177.381 176.117 0.038 0.000 1.196 39 I CA -0.122 61.199 61.300 0.035 0.000 1.421 39 I CB 0.668 38.696 38.000 0.046 0.000 1.365 39 I HN 0.137 nan 8.210 nan 0.000 0.591 40 D N 4.465 124.896 120.400 0.053 0.000 2.277 40 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 40 D C 0.585 176.920 176.300 0.059 0.000 0.962 40 D CA 0.989 55.026 54.000 0.061 0.000 0.865 40 D CB 0.254 41.107 40.800 0.088 0.000 0.939 40 D HN 0.671 nan 8.370 nan 0.000 0.510 41 G N -0.761 108.075 108.800 0.059 0.000 2.342 41 G HA2 0.500 4.459 3.960 -0.000 0.000 0.297 41 G HA3 0.500 4.459 3.960 -0.000 0.000 0.297 41 G C -1.996 172.934 174.900 0.050 0.000 1.313 41 G CA -0.814 44.316 45.100 0.050 0.000 0.830 41 G HN 0.030 nan 8.290 nan 0.000 0.506 42 L N -0.120 121.132 121.223 0.048 0.000 2.401 42 L HA 0.526 4.866 4.340 -0.000 0.000 0.266 42 L C -1.514 175.419 176.870 0.105 0.000 0.991 42 L CA -0.954 53.921 54.840 0.059 0.000 0.818 42 L CB 2.741 44.822 42.059 0.037 0.000 1.321 42 L HN 0.652 nan 8.230 nan 0.000 0.413 43 Y N 3.001 123.259 120.300 -0.069 0.000 2.356 43 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 43 Y C -0.800 175.061 175.900 -0.065 0.000 0.958 43 Y CA -0.613 57.433 58.100 -0.090 0.000 1.196 43 Y CB 1.271 39.594 38.460 -0.228 0.000 1.137 43 Y HN 0.209 nan 8.280 nan 0.000 0.485 44 V N 5.413 125.213 119.914 -0.190 0.000 2.435 44 V HA 0.544 4.664 4.120 -0.000 0.000 0.290 44 V C 0.660 176.634 176.094 -0.200 0.000 1.030 44 V CA -0.254 61.982 62.300 -0.107 0.000 0.881 44 V CB 1.166 33.029 31.823 0.068 0.000 0.983 44 V HN 1.030 nan 8.190 nan 0.000 0.445 45 G N 3.425 112.137 108.800 -0.147 0.000 2.221 45 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.265 45 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.265 45 G C 0.501 175.341 174.900 -0.100 0.000 1.041 45 G CA 0.230 45.252 45.100 -0.131 0.000 0.807 45 G HN 1.316 nan 8.290 nan 0.000 0.502 46 G N -0.642 108.059 108.800 -0.164 0.000 2.494 46 G HA2 0.551 4.511 3.960 -0.000 0.000 0.270 46 G HA3 0.551 4.511 3.960 -0.000 0.000 0.270 46 G C 1.343 176.120 174.900 -0.203 0.000 1.423 46 G CA 0.876 45.846 45.100 -0.216 0.000 1.055 46 G HN 0.629 nan 8.290 nan 0.000 0.536 47 S N -0.651 115.048 115.700 -0.003 0.000 2.353 47 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 47 S C 2.555 177.073 174.600 -0.137 0.000 1.035 47 S CA 2.038 60.329 58.200 0.152 0.000 1.025 47 S CB -0.618 62.795 63.200 0.356 0.000 0.902 47 S HN 0.617 nan 8.310 nan 0.000 0.440 48 T N 1.445 115.813 114.554 -0.311 0.000 2.803 48 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 48 T C 1.829 176.077 174.700 -0.753 0.000 1.052 48 T CA 1.255 62.850 62.100 -0.841 0.000 1.136 48 T CB -0.615 68.001 68.868 -0.420 0.000 0.864 48 T HN 0.560 nan 8.240 nan 0.000 0.467 49 G N 0.476 109.037 108.800 -0.399 0.000 2.848 49 G HA2 0.050 4.010 3.960 -0.000 0.000 0.208 49 G HA3 0.050 4.010 3.960 -0.000 0.000 0.208 49 G C 0.230 174.998 174.900 -0.219 0.000 1.152 49 G CA -0.025 44.900 45.100 -0.292 0.000 0.789 49 G HN 0.607 nan 8.290 nan 0.000 0.531 50 E N -1.503 118.564 120.200 -0.221 0.000 2.476 50 E HA -0.298 4.052 4.350 -0.000 0.000 0.251 50 E C 1.711 178.309 176.600 -0.003 0.000 1.130 50 E CA 0.014 56.426 56.400 0.020 0.000 0.736 50 E CB -1.434 28.391 29.700 0.209 0.000 1.298 50 E HN 0.512 nan 8.360 nan 0.000 0.400 51 A N -0.168 122.500 122.820 -0.254 0.000 1.948 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 51 A C 1.438 178.843 177.584 -0.298 0.000 1.177 51 A CA 1.637 53.438 52.037 -0.394 0.000 0.636 51 A CB -0.378 18.184 19.000 -0.729 0.000 0.815 51 A HN 0.328 nan 8.150 nan 0.000 0.449 52 F N -0.659 119.414 119.950 0.205 0.000 2.773 52 F HA 0.162 4.689 4.527 0.000 0.000 0.304 52 F C 1.429 177.324 175.800 0.159 0.000 1.129 52 F CA 0.480 58.607 58.000 0.212 0.000 1.378 52 F CB 0.054 39.208 39.000 0.256 0.000 1.095 52 F HN 0.121 nan 8.300 nan 0.000 0.565 53 V N -2.987 117.065 119.914 0.229 0.000 3.176 53 V HA 0.346 4.466 4.120 -0.000 0.000 0.332 53 V C 0.026 176.167 176.094 0.079 0.000 1.414 53 V CA -0.262 62.125 62.300 0.144 0.000 1.133 53 V CB -0.756 31.152 31.823 0.142 0.000 1.088 53 V HN 0.143 nan 8.190 nan 0.000 0.473 54 Q N 1.213 121.069 119.800 0.093 0.000 2.387 54 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 54 Q C 0.073 176.110 176.000 0.063 0.000 1.089 54 Q CA -0.315 55.534 55.803 0.075 0.000 0.824 54 Q CB 2.496 31.292 28.738 0.097 0.000 1.367 54 Q HN 0.621 nan 8.270 nan 0.000 0.443 55 S N 0.463 116.193 115.700 0.049 0.000 2.624 55 S HA 0.247 4.717 4.470 -0.000 0.000 0.263 55 S C 1.148 175.768 174.600 0.033 0.000 1.287 55 S CA -0.582 57.642 58.200 0.040 0.000 0.990 55 S CB 0.402 63.619 63.200 0.029 0.000 0.950 55 S HN 0.669 nan 8.310 nan 0.000 0.561 56 L N 0.994 122.232 121.223 0.024 0.000 2.042 56 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 56 L C 3.087 179.966 176.870 0.014 0.000 1.076 56 L CA 1.627 56.473 54.840 0.010 0.000 0.749 56 L CB -0.975 41.085 42.059 0.001 0.000 0.893 56 L HN 0.923 nan 8.230 nan 0.000 0.432 57 S N -0.057 115.655 115.700 0.021 0.000 2.356 57 S HA -0.216 4.253 4.470 -0.000 0.000 0.223 57 S C 1.836 176.456 174.600 0.033 0.000 1.032 57 S CA 1.598 59.815 58.200 0.028 0.000 1.005 57 S CB -0.099 63.116 63.200 0.025 0.000 0.867 57 S HN 0.450 nan 8.310 nan 0.000 0.449 58 E N 0.411 120.633 120.200 0.036 0.000 2.077 58 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 58 E C 2.522 179.141 176.600 0.032 0.000 0.989 58 E CA 1.133 57.560 56.400 0.046 0.000 0.800 58 E CB -0.133 29.611 29.700 0.073 0.000 0.746 58 E HN 0.475 nan 8.360 nan 0.000 0.452 59 R N 0.761 121.273 120.500 0.020 0.000 2.081 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 59 R C 2.236 178.533 176.300 -0.005 0.000 1.131 59 R CA 1.383 57.477 56.100 -0.009 0.000 0.960 59 R CB -0.143 30.139 30.300 -0.030 0.000 0.856 59 R HN 0.227 nan 8.270 nan 0.000 0.436 60 E N 0.555 120.773 120.200 0.030 0.000 2.077 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 60 E C 2.127 178.765 176.600 0.063 0.000 0.989 60 E CA 1.124 57.592 56.400 0.113 0.000 0.800 60 E CB 0.025 29.810 29.700 0.142 0.000 0.746 60 E HN 0.379 nan 8.360 nan 0.000 0.452 61 Q N 0.165 119.975 119.800 0.016 0.000 2.096 61 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 61 Q C 2.323 178.281 176.000 -0.071 0.000 0.982 61 Q CA 1.450 57.231 55.803 -0.036 0.000 0.850 61 Q CB -0.024 28.708 28.738 -0.010 0.000 0.901 61 Q HN 0.166 nan 8.270 nan 0.000 0.422 62 V N 0.908 120.796 119.914 -0.044 0.000 2.307 62 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 62 V C 2.182 178.258 176.094 -0.031 0.000 1.045 62 V CA 1.401 63.671 62.300 -0.050 0.000 1.024 62 V CB -0.500 31.290 31.823 -0.054 0.000 0.651 62 V HN 0.353 nan 8.190 nan 0.000 0.449 63 L N -0.038 121.176 121.223 -0.015 0.000 2.042 63 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 63 L C 2.608 179.509 176.870 0.052 0.000 1.076 63 L CA 2.205 57.097 54.840 0.086 0.000 0.749 63 L CB -0.567 41.485 42.059 -0.012 0.000 0.893 63 L HN 0.465 nan 8.230 nan 0.000 0.432 64 E N 0.713 120.666 120.200 -0.413 0.000 2.047 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 64 E C 2.323 178.736 176.600 -0.311 0.000 0.987 64 E CA 1.138 57.060 56.400 -0.797 0.000 0.799 64 E CB -0.009 29.137 29.700 -0.923 0.000 0.752 64 E HN 0.448 nan 8.360 nan 0.000 0.449 65 I N 0.442 120.901 120.570 -0.185 0.000 2.252 65 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 65 I C 2.340 178.410 176.117 -0.078 0.000 1.102 65 I CA 0.627 61.861 61.300 -0.111 0.000 1.385 65 I CB -0.061 37.890 38.000 -0.083 0.000 1.064 65 I HN 0.069 nan 8.210 nan 0.000 0.414 66 V N 1.005 120.895 119.914 -0.039 0.000 2.343 66 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 66 V C 2.721 178.747 176.094 -0.112 0.000 1.051 66 V CA 1.964 64.244 62.300 -0.032 0.000 1.036 66 V CB -1.126 30.726 31.823 0.049 0.000 0.654 66 V HN 0.496 nan 8.190 nan 0.000 0.451 67 A N -0.227 122.508 122.820 -0.142 0.000 1.883 67 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 67 A C 2.173 179.674 177.584 -0.137 0.000 1.186 67 A CA 2.094 53.990 52.037 -0.235 0.000 0.624 67 A CB -0.584 18.338 19.000 -0.129 0.000 0.822 67 A HN 0.620 nan 8.150 nan 0.000 0.444 68 E N -0.558 119.580 120.200 -0.103 0.000 2.097 68 E HA -0.215 4.134 4.350 -0.000 0.000 0.196 68 E C 2.023 178.584 176.600 -0.066 0.000 1.000 68 E CA 1.381 57.736 56.400 -0.075 0.000 0.804 68 E CB -0.121 29.535 29.700 -0.073 0.000 0.740 68 E HN 0.563 nan 8.360 nan 0.000 0.454 69 E N -0.590 119.569 120.200 -0.069 0.000 2.112 69 E HA -0.060 4.289 4.350 -0.000 0.000 0.190 69 E C 1.385 177.950 176.600 -0.058 0.000 0.979 69 E CA 1.037 57.405 56.400 -0.053 0.000 0.814 69 E CB 0.286 29.960 29.700 -0.043 0.000 0.762 69 E HN 0.237 nan 8.360 nan 0.000 0.460 70 A N 0.505 123.273 122.820 -0.087 0.000 2.498 70 A HA 0.099 4.418 4.320 -0.000 0.000 0.238 70 A C 0.935 178.451 177.584 -0.113 0.000 1.225 70 A CA -0.340 51.643 52.037 -0.090 0.000 0.978 70 A CB 0.231 19.178 19.000 -0.089 0.000 1.142 70 A HN -0.006 nan 8.150 nan 0.000 0.552 71 K N 0.419 120.736 120.400 -0.139 0.000 2.484 71 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 71 K C 1.259 177.810 176.600 -0.082 0.000 1.013 71 K CA 1.177 57.379 56.287 -0.141 0.000 1.029 71 K CB -0.061 32.360 32.500 -0.133 0.000 0.902 71 K HN 0.887 nan 8.250 nan 0.000 0.481 72 G N 3.658 112.417 108.800 -0.069 0.000 2.267 72 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 72 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 72 G C 0.790 175.671 174.900 -0.031 0.000 0.998 72 G CA 0.707 45.783 45.100 -0.039 0.000 0.620 72 G HN 0.712 nan 8.290 nan 0.000 0.529 73 K N -0.087 120.290 120.400 -0.038 0.000 2.202 73 K HA 0.453 4.773 4.320 -0.000 0.000 0.201 73 K C 1.307 177.895 176.600 -0.021 0.000 1.051 73 K CA 1.290 57.561 56.287 -0.027 0.000 0.977 73 K CB 0.346 32.828 32.500 -0.030 0.000 0.792 73 K HN 0.757 nan 8.250 nan 0.000 0.469 74 I N -2.648 117.905 120.570 -0.029 0.000 3.279 74 I HA 0.396 4.566 4.170 -0.000 0.000 0.315 74 I C -1.256 174.848 176.117 -0.021 0.000 1.225 74 I CA -1.504 59.788 61.300 -0.013 0.000 0.947 74 I CB 1.537 39.532 38.000 -0.008 0.000 1.293 74 I HN -0.370 nan 8.210 nan 0.000 0.468 75 K N 2.463 122.867 120.400 0.007 0.000 2.270 75 K HA 0.580 4.899 4.320 -0.000 0.000 0.276 75 K C -0.994 175.604 176.600 -0.002 0.000 1.023 75 K CA -0.202 56.095 56.287 0.016 0.000 0.955 75 K CB 1.100 33.639 32.500 0.064 0.000 0.975 75 K HN 0.541 nan 8.250 nan 0.000 0.471 76 L N 4.505 125.713 121.223 -0.025 0.000 2.376 76 L HA 0.506 4.845 4.340 -0.000 0.000 0.275 76 L C -0.262 176.722 176.870 0.190 0.000 0.987 76 L CA -0.585 54.230 54.840 -0.042 0.000 0.828 76 L CB 1.204 42.981 42.059 -0.470 0.000 1.249 76 L HN 0.390 nan 8.230 nan 0.000 0.409 77 I N 2.836 123.556 120.570 0.250 0.000 2.406 77 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 77 I C 0.200 176.378 176.117 0.101 0.000 0.999 77 I CA -0.507 60.921 61.300 0.213 0.000 1.124 77 I CB 2.050 40.152 38.000 0.170 0.000 1.289 77 I HN 0.619 nan 8.210 nan 0.000 0.441 78 A N 4.702 127.498 122.820 -0.039 0.000 2.260 78 A HA 0.320 4.640 4.320 -0.000 0.000 0.312 78 A C -0.495 176.860 177.584 -0.382 0.000 1.321 78 A CA -0.335 51.450 52.037 -0.421 0.000 0.928 78 A CB -0.229 18.247 19.000 -0.873 0.000 1.158 78 A HN 0.786 nan 8.150 nan 0.000 0.542 79 H N 2.645 121.379 119.070 -0.560 0.000 2.944 79 H HA 0.317 4.872 4.556 -0.000 0.000 0.278 79 H C 0.721 175.917 175.328 -0.220 0.000 1.083 79 H CA 0.565 56.361 56.048 -0.420 0.000 1.479 79 H CB 0.931 30.395 29.762 -0.496 0.000 1.486 79 H HN 0.485 nan 8.280 nan 0.000 0.493 80 V N 2.421 121.944 119.914 -0.650 0.000 3.578 80 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 80 V C 1.108 176.953 176.094 -0.415 0.000 1.376 80 V CA 0.155 62.190 62.300 -0.441 0.000 1.083 80 V CB -0.171 31.479 31.823 -0.288 0.000 0.911 80 V HN 0.770 nan 8.190 nan 0.000 0.433 81 G N -0.060 108.309 108.800 -0.718 0.000 2.365 81 G HA2 0.408 4.367 3.960 -0.000 0.000 0.249 81 G HA3 0.408 4.367 3.960 -0.000 0.000 0.249 81 G C -0.291 174.739 174.900 0.216 0.000 1.288 81 G CA 0.374 45.403 45.100 -0.118 0.000 0.887 81 G HN 0.523 nan 8.290 nan 0.000 0.524 82 C N 1.039 120.461 119.300 0.203 0.000 2.973 82 C HA 0.394 4.854 4.460 -0.000 0.000 0.329 82 C C 1.822 176.846 174.990 0.057 0.000 1.327 82 C CA -0.550 58.598 59.018 0.217 0.000 1.632 82 C CB 1.554 29.359 27.740 0.108 0.000 2.098 82 C HN 0.553 nan 8.230 nan 0.000 0.469 83 V N 1.177 121.000 119.914 -0.151 0.000 2.343 83 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 83 V C 1.360 177.389 176.094 -0.108 0.000 1.051 83 V CA 2.043 64.175 62.300 -0.279 0.000 1.036 83 V CB -0.473 31.149 31.823 -0.336 0.000 0.654 83 V HN 0.884 nan 8.190 nan 0.000 0.451 84 S N -0.281 115.406 115.700 -0.023 0.000 2.531 84 S HA 0.031 4.501 4.470 -0.000 0.000 0.279 84 S C 1.360 175.985 174.600 0.042 0.000 1.305 84 S CA 0.186 58.384 58.200 -0.003 0.000 1.058 84 S CB 1.239 64.437 63.200 -0.002 0.000 0.899 84 S HN 0.492 nan 8.310 nan 0.000 0.493 85 T N 5.203 119.773 114.554 0.026 0.000 2.777 85 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 85 T C 2.107 176.728 174.700 -0.132 0.000 1.040 85 T CA 1.481 63.532 62.100 -0.082 0.000 1.141 85 T CB -0.563 68.250 68.868 -0.092 0.000 0.868 85 T HN 0.790 nan 8.240 nan 0.000 0.444 86 A N 1.690 124.460 122.820 -0.083 0.000 1.898 86 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 86 A C 2.218 179.758 177.584 -0.073 0.000 1.181 86 A CA 1.408 53.398 52.037 -0.079 0.000 0.620 86 A CB -0.487 18.479 19.000 -0.057 0.000 0.819 86 A HN 0.554 nan 8.150 nan 0.000 0.442 87 E N 0.054 120.223 120.200 -0.052 0.000 2.077 87 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 87 E C 2.260 178.819 176.600 -0.067 0.000 0.989 87 E CA 1.367 57.742 56.400 -0.043 0.000 0.800 87 E CB -0.188 29.505 29.700 -0.011 0.000 0.746 87 E HN 0.582 nan 8.360 nan 0.000 0.452 88 S N 1.102 116.751 115.700 -0.085 0.000 2.382 88 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 88 S C 1.928 176.428 174.600 -0.167 0.000 1.027 88 S CA 0.955 59.075 58.200 -0.134 0.000 0.991 88 S CB -0.137 62.951 63.200 -0.186 0.000 0.823 88 S HN 0.266 nan 8.310 nan 0.000 0.469 89 Q N 0.771 120.474 119.800 -0.163 0.000 2.119 89 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 89 Q C 2.402 178.327 176.000 -0.125 0.000 0.972 89 Q CA 1.121 56.836 55.803 -0.148 0.000 0.847 89 Q CB -0.164 28.494 28.738 -0.134 0.000 0.903 89 Q HN 0.608 nan 8.270 nan 0.000 0.433 90 Q N 0.719 120.454 119.800 -0.108 0.000 2.050 90 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 90 Q C 2.013 177.940 176.000 -0.122 0.000 0.980 90 Q CA 1.076 56.819 55.803 -0.100 0.000 0.840 90 Q CB -0.007 28.686 28.738 -0.074 0.000 0.898 90 Q HN 0.394 nan 8.270 nan 0.000 0.424 91 L N 0.143 121.290 121.223 -0.128 0.000 2.093 91 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 91 L C 2.583 179.336 176.870 -0.196 0.000 1.085 91 L CA 0.826 55.573 54.840 -0.155 0.000 0.755 91 L CB -0.577 41.389 42.059 -0.155 0.000 0.904 91 L HN 0.298 nan 8.230 nan 0.000 0.435 92 A N 0.182 122.894 122.820 -0.180 0.000 1.902 92 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 92 A C 2.542 180.026 177.584 -0.166 0.000 1.181 92 A CA 1.647 53.582 52.037 -0.171 0.000 0.623 92 A CB -0.614 18.300 19.000 -0.143 0.000 0.818 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 A N -0.583 122.142 122.820 -0.158 0.000 1.933 93 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 93 A C 2.431 179.876 177.584 -0.231 0.000 1.175 93 A CA 2.035 53.977 52.037 -0.157 0.000 0.628 93 A CB -0.781 18.141 19.000 -0.130 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.444 94 S N -0.109 115.416 115.700 -0.290 0.000 2.368 94 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 94 S C 2.327 176.533 174.600 -0.656 0.000 1.029 94 S CA 1.076 58.961 58.200 -0.525 0.000 0.988 94 S CB -0.471 62.494 63.200 -0.392 0.000 0.838 94 S HN 0.796 nan 8.310 nan 0.000 0.462 95 A N 1.986 124.582 122.820 -0.373 0.000 1.908 95 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 95 A C 1.999 179.553 177.584 -0.051 0.000 1.181 95 A CA 2.197 54.068 52.037 -0.276 0.000 0.627 95 A CB -0.608 18.176 19.000 -0.360 0.000 0.818 95 A HN 0.406 nan 8.150 nan 0.000 0.445 96 K N 0.025 120.363 120.400 -0.102 0.000 2.009 96 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 96 K C 2.119 178.693 176.600 -0.044 0.000 1.049 96 K CA 1.879 58.142 56.287 -0.039 0.000 0.929 96 K CB -0.408 32.053 32.500 -0.065 0.000 0.714 96 K HN 0.425 nan 8.250 nan 0.000 0.440 97 R N -1.004 119.398 120.500 -0.163 0.000 2.103 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 97 R C 1.883 178.178 176.300 -0.008 0.000 1.142 97 R CA 1.860 57.866 56.100 -0.157 0.000 0.960 97 R CB -0.431 29.672 30.300 -0.328 0.000 0.858 97 R HN 0.326 nan 8.270 nan 0.000 0.439 98 Y N -0.794 119.573 120.300 0.112 0.000 2.529 98 Y HA 0.203 4.753 4.550 -0.000 0.000 0.290 98 Y C 1.513 177.502 175.900 0.149 0.000 1.177 98 Y CA 0.354 58.550 58.100 0.161 0.000 1.305 98 Y CB -0.114 38.518 38.460 0.287 0.000 1.047 98 Y HN 0.275 nan 8.280 nan 0.000 0.522 99 G N -0.368 108.585 108.800 0.255 0.000 2.171 99 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.238 99 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.238 99 G C -0.128 174.836 174.900 0.108 0.000 1.039 99 G CA -0.504 44.678 45.100 0.137 0.000 0.759 99 G HN 0.138 nan 8.290 nan 0.000 0.501 100 F N 0.604 120.584 119.950 0.050 0.000 2.496 100 F HA 0.278 4.804 4.527 -0.000 0.000 0.344 100 F C 1.693 177.507 175.800 0.024 0.000 1.155 100 F CA 0.260 58.280 58.000 0.035 0.000 1.302 100 F CB 0.581 39.597 39.000 0.026 0.000 1.159 100 F HN 0.094 nan 8.300 nan 0.000 0.595 101 D N 0.902 121.389 120.400 0.145 0.000 2.305 101 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 101 D C 0.304 176.684 176.300 0.132 0.000 0.974 101 D CA 0.780 54.844 54.000 0.106 0.000 0.871 101 D CB 0.359 41.202 40.800 0.071 0.000 0.947 101 D HN 0.396 nan 8.370 nan 0.000 0.516 102 A N 0.280 123.208 122.820 0.179 0.000 2.610 102 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 102 A C -0.858 176.797 177.584 0.119 0.000 1.086 102 A CA -0.722 51.401 52.037 0.143 0.000 0.677 102 A CB 1.389 20.483 19.000 0.156 0.000 1.278 102 A HN -0.048 nan 8.150 nan 0.000 0.414 103 V N -1.639 118.319 119.914 0.074 0.000 3.019 103 V HA 0.992 5.112 4.120 -0.000 0.000 0.317 103 V C -0.033 176.108 176.094 0.077 0.000 1.094 103 V CA -0.325 61.981 62.300 0.010 0.000 1.000 103 V CB 1.560 33.363 31.823 -0.034 0.000 1.060 103 V HN 1.544 nan 8.190 nan 0.000 0.443 104 S N 0.569 116.298 115.700 0.049 0.000 2.556 104 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 104 S C -0.846 173.883 174.600 0.215 0.000 1.135 104 S CA 0.074 58.413 58.200 0.232 0.000 0.858 104 S CB 1.688 65.103 63.200 0.358 0.000 1.114 104 S HN 2.158 nan 8.310 nan 0.000 0.468 105 A N 2.335 125.424 122.820 0.450 0.000 2.437 105 A HA 0.671 4.990 4.320 -0.000 0.000 0.293 105 A C -0.573 177.434 177.584 0.705 0.000 1.038 105 A CA -0.527 51.760 52.037 0.416 0.000 0.708 105 A CB 1.301 20.363 19.000 0.104 0.000 1.251 105 A HN 1.086 nan 8.150 nan 0.000 0.409 106 V N 2.942 123.370 119.914 0.857 0.000 2.740 106 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 106 V C 1.068 177.390 176.094 0.380 0.000 1.054 106 V CA 0.779 63.366 62.300 0.479 0.000 1.106 106 V CB 1.106 33.135 31.823 0.344 0.000 0.957 106 V HN 1.369 nan 8.190 nan 0.000 0.486 107 T N 6.963 121.699 114.554 0.303 0.000 2.866 107 T HA 0.158 4.508 4.350 -0.000 0.000 0.293 107 T C -2.335 172.537 174.700 0.286 0.000 1.005 107 T CA -0.886 61.387 62.100 0.288 0.000 1.162 107 T CB 0.441 69.383 68.868 0.122 0.000 0.968 107 T HN 0.716 nan 8.240 nan 0.000 0.530 108 P HA 0.212 nan 4.420 nan 0.000 0.268 108 P C -0.451 177.047 177.300 0.329 0.000 1.204 108 P CA -0.298 62.808 63.100 0.010 0.000 0.768 108 P CB 0.227 31.594 31.700 -0.554 0.000 0.842 109 F N 1.274 121.345 119.950 0.202 0.000 2.746 109 F HA 0.528 5.054 4.527 -0.001 0.000 0.378 109 F C 1.542 177.424 175.800 0.137 0.000 1.165 109 F CA -1.323 56.755 58.000 0.130 0.000 1.089 109 F CB -0.222 38.767 39.000 -0.019 0.000 1.439 109 F HN 0.412 nan 8.300 nan 0.000 0.516 110 Y N -0.995 119.398 120.300 0.155 0.000 2.736 110 Y HA -0.400 4.150 4.550 -0.000 0.000 0.479 110 Y C -0.381 175.347 175.900 -0.286 0.000 1.110 110 Y CA 1.716 59.735 58.100 -0.135 0.000 2.900 110 Y CB -1.656 36.605 38.460 -0.332 0.000 1.048 110 Y HN 0.536 nan 8.280 nan 0.000 0.588 111 Y N 3.836 124.059 120.300 -0.129 0.000 2.359 111 Y HA 0.369 4.918 4.550 -0.001 0.000 0.330 111 Y C -1.976 173.445 175.900 -0.799 0.000 1.143 111 Y CA -2.378 55.419 58.100 -0.505 0.000 1.318 111 Y CB -0.110 37.965 38.460 -0.642 0.000 1.234 111 Y HN -0.018 nan 8.280 nan 0.000 0.522 112 P HA 0.117 nan 4.420 nan 0.000 0.276 112 P C -1.147 175.856 177.300 -0.495 0.000 1.243 112 P CA 0.155 63.067 63.100 -0.314 0.000 0.768 112 P CB 0.242 31.856 31.700 -0.144 0.000 0.856 113 F N 0.268 120.226 119.950 0.015 0.000 2.538 113 F HA 0.418 4.945 4.527 0.000 0.000 0.325 113 F C 1.179 176.972 175.800 -0.012 0.000 1.066 113 F CA -0.680 57.248 58.000 -0.120 0.000 0.946 113 F CB 1.062 39.798 39.000 -0.441 0.000 1.199 113 F HN 0.184 nan 8.300 nan 0.000 0.473 114 S N 1.319 117.133 115.700 0.189 0.000 2.600 114 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 114 S C 0.842 175.629 174.600 0.311 0.000 1.325 114 S CA -0.455 57.873 58.200 0.215 0.000 1.002 114 S CB 0.348 63.636 63.200 0.146 0.000 0.921 114 S HN 0.608 nan 8.310 nan 0.000 0.554 115 F N 1.123 121.209 119.950 0.226 0.000 2.126 115 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 115 F C 2.418 178.343 175.800 0.208 0.000 1.096 115 F CA 2.079 60.236 58.000 0.263 0.000 1.255 115 F CB -0.560 38.537 39.000 0.161 0.000 0.997 115 F HN 0.940 nan 8.300 nan 0.000 0.479 116 E N 0.125 120.331 120.200 0.009 0.000 2.085 116 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 116 E C 2.049 178.585 176.600 -0.106 0.000 0.994 116 E CA 1.655 57.997 56.400 -0.098 0.000 0.801 116 E CB -0.192 29.518 29.700 0.017 0.000 0.743 116 E HN 0.609 nan 8.360 nan 0.000 0.453 117 E N -0.840 119.324 120.200 -0.059 0.000 2.110 117 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 117 E C 1.964 178.446 176.600 -0.197 0.000 0.988 117 E CA 1.213 57.537 56.400 -0.126 0.000 0.804 117 E CB -0.126 29.511 29.700 -0.105 0.000 0.745 117 E HN 0.460 nan 8.360 nan 0.000 0.458 118 H N -0.633 118.397 119.070 -0.067 0.000 2.321 118 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 118 H C 2.255 177.616 175.328 0.056 0.000 1.087 118 H CA 1.493 57.537 56.048 -0.007 0.000 1.319 118 H CB -0.104 29.721 29.762 0.105 0.000 1.379 118 H HN 0.190 nan 8.280 nan 0.000 0.501 119 C N 0.542 119.798 119.300 -0.073 0.000 2.429 119 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 119 C C 2.278 177.289 174.990 0.035 0.000 1.262 119 C CA 0.958 59.934 59.018 -0.071 0.000 1.733 119 C CB -0.424 27.145 27.740 -0.285 0.000 2.010 119 C HN 0.631 nan 8.230 nan 0.000 0.483 120 D N -0.718 119.672 120.400 -0.016 0.000 2.144 120 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 120 D C 1.738 178.033 176.300 -0.008 0.000 0.984 120 D CA 1.438 55.427 54.000 -0.018 0.000 0.834 120 D CB -0.620 40.153 40.800 -0.045 0.000 0.955 120 D HN 0.671 nan 8.370 nan 0.000 0.465 121 H N -0.486 118.508 119.070 -0.126 0.000 2.290 121 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 121 H C 1.792 177.017 175.328 -0.172 0.000 1.087 121 H CA 1.829 57.753 56.048 -0.206 0.000 1.291 121 H CB -0.329 29.239 29.762 -0.322 0.000 1.369 121 H HN 0.137 nan 8.280 nan 0.000 0.492 122 Y N 0.458 120.778 120.300 0.033 0.000 2.181 122 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 122 Y C 2.838 178.704 175.900 -0.056 0.000 1.146 122 Y CA 1.544 59.639 58.100 -0.008 0.000 1.164 122 Y CB -0.200 38.299 38.460 0.065 0.000 0.982 122 Y HN 0.149 nan 8.280 nan 0.000 0.515 123 R N -0.294 120.261 120.500 0.091 0.000 2.083 123 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 123 R C 2.532 178.813 176.300 -0.031 0.000 1.137 123 R CA 1.334 57.449 56.100 0.025 0.000 0.951 123 R CB -0.755 29.551 30.300 0.009 0.000 0.851 123 R HN 0.343 nan 8.270 nan 0.000 0.434 124 A N 1.108 123.879 122.820 -0.082 0.000 1.908 124 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 124 A C 2.158 179.657 177.584 -0.141 0.000 1.181 124 A CA 1.329 53.296 52.037 -0.118 0.000 0.627 124 A CB -0.487 18.421 19.000 -0.154 0.000 0.818 124 A HN 0.210 nan 8.150 nan 0.000 0.445 125 I N -0.620 119.834 120.570 -0.193 0.000 2.252 125 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 125 I C 2.237 178.301 176.117 -0.088 0.000 1.102 125 I CA 1.096 62.286 61.300 -0.183 0.000 1.385 125 I CB -0.298 37.547 38.000 -0.258 0.000 1.064 125 I HN 0.278 nan 8.210 nan 0.000 0.414 126 I N 0.839 121.388 120.570 -0.035 0.000 2.226 126 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 126 I C 2.204 178.306 176.117 -0.025 0.000 1.100 126 I CA 1.717 63.015 61.300 -0.004 0.000 1.374 126 I CB -0.390 37.627 38.000 0.029 0.000 1.057 126 I HN 0.260 nan 8.210 nan 0.000 0.413 127 D N 0.342 120.719 120.400 -0.038 0.000 2.104 127 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 127 D C 2.215 178.484 176.300 -0.051 0.000 0.994 127 D CA 1.567 55.542 54.000 -0.041 0.000 0.830 127 D CB 0.113 40.886 40.800 -0.045 0.000 0.959 127 D HN 0.110 nan 8.370 nan 0.000 0.452 128 S N -0.662 114.997 115.700 -0.069 0.000 2.423 128 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 128 S C 1.938 176.493 174.600 -0.075 0.000 1.014 128 S CA 0.751 58.904 58.200 -0.078 0.000 0.965 128 S CB -0.166 62.974 63.200 -0.100 0.000 0.785 128 S HN 0.448 nan 8.310 nan 0.000 0.495 129 A N 1.064 123.846 122.820 -0.064 0.000 2.066 129 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 129 A C 0.884 178.447 177.584 -0.035 0.000 1.157 129 A CA 0.913 52.919 52.037 -0.051 0.000 0.670 129 A CB -0.440 18.541 19.000 -0.032 0.000 0.804 129 A HN 0.401 nan 8.150 nan 0.000 0.453 130 D N -2.821 117.558 120.400 -0.034 0.000 2.735 130 D HA -0.091 4.549 4.640 -0.000 0.000 0.235 130 D C 0.923 177.212 176.300 -0.019 0.000 1.175 130 D CA 1.902 55.885 54.000 -0.029 0.000 0.683 130 D CB -1.420 39.359 40.800 -0.034 0.000 1.008 130 D HN 1.297 nan 8.370 nan 0.000 0.416 131 G N -1.204 107.587 108.800 -0.014 0.000 2.238 131 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 131 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 131 G C 0.138 175.040 174.900 0.004 0.000 0.996 131 G CA -0.079 45.015 45.100 -0.010 0.000 0.632 131 G HN 0.489 nan 8.290 nan 0.000 0.503 132 L N 3.943 125.174 121.223 0.013 0.000 2.462 132 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 132 L C -1.250 175.644 176.870 0.041 0.000 1.166 132 L CA -1.332 53.529 54.840 0.036 0.000 0.880 132 L CB 0.208 42.292 42.059 0.043 0.000 1.142 132 L HN 0.062 nan 8.230 nan 0.000 0.473 133 P HA 0.112 nan 4.420 nan 0.000 0.272 133 P C -0.668 176.688 177.300 0.092 0.000 1.223 133 P CA -0.610 62.531 63.100 0.069 0.000 0.784 133 P CB 0.763 32.510 31.700 0.078 0.000 0.923 134 M N 3.118 122.779 119.600 0.100 0.000 2.264 134 M HA 0.279 4.759 4.480 -0.000 0.000 0.352 134 M C -1.337 175.058 176.300 0.159 0.000 1.173 134 M CA -0.436 54.946 55.300 0.135 0.000 1.075 134 M CB 0.825 33.514 32.600 0.148 0.000 1.621 134 M HN -0.001 nan 8.290 nan 0.000 0.457 135 V N 6.408 126.451 119.914 0.217 0.000 2.294 135 V HA 0.320 4.439 4.120 -0.000 0.000 0.272 135 V C -0.378 175.895 176.094 0.298 0.000 1.027 135 V CA -0.911 61.544 62.300 0.257 0.000 0.823 135 V CB 0.846 32.872 31.823 0.338 0.000 1.030 135 V HN 0.734 nan 8.190 nan 0.000 0.457 136 V N 5.582 125.608 119.914 0.187 0.000 2.599 136 V HA 0.019 4.139 4.120 -0.000 0.000 0.300 136 V C -0.234 176.053 176.094 0.322 0.000 1.034 136 V CA 0.147 62.541 62.300 0.157 0.000 1.115 136 V CB 0.361 32.096 31.823 -0.146 0.000 0.934 136 V HN 0.724 nan 8.190 nan 0.000 0.485 137 Y N 6.323 126.795 120.300 0.287 0.000 2.356 137 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 137 Y C -0.008 176.001 175.900 0.182 0.000 0.958 137 Y CA -1.772 56.467 58.100 0.232 0.000 1.196 137 Y CB 0.988 39.648 38.460 0.334 0.000 1.137 137 Y HN 0.740 nan 8.280 nan 0.000 0.485 138 N N 7.290 126.132 118.700 0.237 0.000 2.444 138 N HA 0.395 5.135 4.740 -0.000 0.000 0.262 138 N C -1.406 174.070 175.510 -0.057 0.000 0.974 138 N CA -0.259 52.811 53.050 0.033 0.000 0.933 138 N CB 0.774 39.293 38.487 0.052 0.000 1.137 138 N HN 0.835 nan 8.380 nan 0.000 0.498 139 I N 6.028 126.481 120.570 -0.195 0.000 2.867 139 I HA 0.326 4.496 4.170 -0.000 0.000 0.282 139 I C -2.163 173.887 176.117 -0.112 0.000 1.437 139 I CA -2.118 59.070 61.300 -0.187 0.000 0.918 139 I CB 1.445 39.256 38.000 -0.315 0.000 1.612 139 I HN 0.437 nan 8.210 nan 0.000 0.592 140 P HA -0.169 nan 4.420 nan 0.000 0.216 140 P C 1.570 178.869 177.300 -0.000 0.000 1.150 140 P CA 1.613 64.706 63.100 -0.011 0.000 0.843 140 P CB 0.178 31.889 31.700 0.019 0.000 0.787 141 A N -0.830 122.012 122.820 0.036 0.000 1.940 141 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 141 A C 2.171 179.756 177.584 0.001 0.000 1.176 141 A CA 1.573 53.641 52.037 0.052 0.000 0.631 141 A CB -1.376 17.712 19.000 0.146 0.000 0.814 141 A HN 0.168 nan 8.150 nan 0.000 0.446 142 L N -0.806 120.391 121.223 -0.043 0.000 2.425 142 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 142 L C 2.772 179.528 176.870 -0.189 0.000 1.065 142 L CA 1.066 55.839 54.840 -0.112 0.000 0.842 142 L CB -0.292 41.693 42.059 -0.124 0.000 1.033 142 L HN 0.537 nan 8.230 nan 0.000 0.474 143 S N -0.119 115.481 115.700 -0.167 0.000 2.436 143 S HA 0.002 4.471 4.470 -0.000 0.000 0.228 143 S C 1.734 176.334 174.600 -0.000 0.000 1.014 143 S CA 0.779 58.912 58.200 -0.112 0.000 0.950 143 S CB -0.011 63.154 63.200 -0.058 0.000 0.784 143 S HN 0.510 nan 8.310 nan 0.000 0.504 144 G N 0.359 109.149 108.800 -0.016 0.000 2.168 144 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 144 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 144 G C 0.064 174.981 174.900 0.029 0.000 0.977 144 G CA 0.276 45.377 45.100 0.002 0.000 0.659 144 G HN 0.789 nan 8.290 nan 0.000 0.533 145 V N 0.328 120.266 119.914 0.039 0.000 2.432 145 V HA 0.459 4.579 4.120 -0.000 0.000 0.275 145 V C 0.512 176.614 176.094 0.014 0.000 1.043 145 V CA -0.068 62.260 62.300 0.046 0.000 0.925 145 V CB 1.547 33.386 31.823 0.026 0.000 0.985 145 V HN 0.299 nan 8.190 nan 0.000 0.466 146 K N 5.865 126.278 120.400 0.021 0.000 2.499 146 K HA 0.489 4.809 4.320 -0.000 0.000 0.215 146 K C -0.820 175.778 176.600 -0.004 0.000 1.041 146 K CA -0.205 56.087 56.287 0.009 0.000 1.031 146 K CB 0.710 33.217 32.500 0.012 0.000 1.479 146 K HN 0.550 nan 8.250 nan 0.000 0.518 147 L N 2.002 123.213 121.223 -0.019 0.000 2.416 147 L HA 0.150 4.489 4.340 -0.000 0.000 0.272 147 L C 1.180 178.006 176.870 -0.074 0.000 1.161 147 L CA -0.304 54.505 54.840 -0.052 0.000 0.845 147 L CB 0.457 42.496 42.059 -0.034 0.000 1.119 147 L HN 0.534 nan 8.230 nan 0.000 0.464 148 T N -0.441 114.036 114.554 -0.127 0.000 2.828 148 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 148 T C 0.976 175.607 174.700 -0.114 0.000 1.019 148 T CA -0.745 61.287 62.100 -0.113 0.000 1.031 148 T CB 1.078 69.867 68.868 -0.130 0.000 1.001 148 T HN 0.492 nan 8.240 nan 0.000 0.531 149 L N 0.784 121.952 121.223 -0.091 0.000 2.042 149 L HA -0.022 4.317 4.340 -0.000 0.000 0.210 149 L C 2.170 178.998 176.870 -0.071 0.000 1.076 149 L CA 2.431 57.224 54.840 -0.079 0.000 0.749 149 L CB -1.338 40.662 42.059 -0.099 0.000 0.893 149 L HN 0.978 nan 8.230 nan 0.000 0.432 150 D N -1.541 118.803 120.400 -0.093 0.000 2.149 150 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 150 D C 2.104 178.320 176.300 -0.140 0.000 0.990 150 D CA 1.402 55.351 54.000 -0.086 0.000 0.839 150 D CB 0.016 40.761 40.800 -0.092 0.000 0.948 150 D HN 0.581 nan 8.370 nan 0.000 0.460 151 Q N -0.326 119.292 119.800 -0.303 0.000 2.079 151 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 151 Q C 2.443 178.381 176.000 -0.103 0.000 0.974 151 Q CA 0.911 56.354 55.803 -0.600 0.000 0.840 151 Q CB 0.006 28.109 28.738 -1.058 0.000 0.898 151 Q HN 0.440 nan 8.270 nan 0.000 0.430 152 I N 1.335 121.874 120.570 -0.051 0.000 2.194 152 I HA -0.329 3.840 4.170 -0.000 0.000 0.246 152 I C 1.752 177.909 176.117 0.066 0.000 1.093 152 I CA 0.887 62.202 61.300 0.026 0.000 1.355 152 I CB -0.371 37.633 38.000 0.005 0.000 1.046 152 I HN 0.258 nan 8.210 nan 0.000 0.413 153 N N 0.407 119.168 118.700 0.102 0.000 2.104 153 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 153 N C 1.852 177.465 175.510 0.171 0.000 1.024 153 N CA 1.871 55.046 53.050 0.210 0.000 0.853 153 N CB -0.720 37.880 38.487 0.188 0.000 1.008 153 N HN 0.307 nan 8.380 nan 0.000 0.424 154 T N 1.871 116.530 114.554 0.175 0.000 2.708 154 T HA 0.004 4.353 4.350 -0.000 0.000 0.266 154 T C 2.130 176.944 174.700 0.190 0.000 1.037 154 T CA 0.599 62.837 62.100 0.230 0.000 1.146 154 T CB -0.268 68.838 68.868 0.396 0.000 0.865 154 T HN 0.126 nan 8.240 nan 0.000 0.435 155 L N 1.362 122.710 121.223 0.208 0.000 2.012 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 155 L C 2.730 179.576 176.870 -0.041 0.000 1.073 155 L CA 1.290 56.152 54.840 0.037 0.000 0.748 155 L CB -0.743 41.298 42.059 -0.031 0.000 0.891 155 L HN 0.269 nan 8.230 nan 0.000 0.431 156 V N -3.798 116.084 119.914 -0.053 0.000 3.141 156 V HA -0.088 4.032 4.120 -0.000 0.000 0.265 156 V C 1.877 177.988 176.094 0.028 0.000 1.126 156 V CA 1.583 63.820 62.300 -0.106 0.000 1.141 156 V CB -1.092 30.554 31.823 -0.294 0.000 0.743 156 V HN 0.597 nan 8.190 nan 0.000 0.492 157 T N -2.179 112.402 114.554 0.045 0.000 3.092 157 T HA 0.419 4.769 4.350 -0.000 0.000 0.258 157 T C 0.437 175.165 174.700 0.047 0.000 1.031 157 T CA -0.336 61.805 62.100 0.069 0.000 0.925 157 T CB -0.458 68.462 68.868 0.086 0.000 1.036 157 T HN 0.398 nan 8.240 nan 0.000 0.544 158 L N 2.276 123.525 121.223 0.043 0.000 2.485 158 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 158 L C -2.127 174.762 176.870 0.032 0.000 1.207 158 L CA -1.990 52.870 54.840 0.033 0.000 0.855 158 L CB -0.046 42.029 42.059 0.026 0.000 1.114 158 L HN -0.002 nan 8.230 nan 0.000 0.485 159 P HA 0.041 nan 4.420 nan 0.000 0.263 159 P C 0.700 178.012 177.300 0.020 0.000 1.195 159 P CA 0.752 63.860 63.100 0.013 0.000 0.762 159 P CB 0.716 32.419 31.700 0.005 0.000 0.799 160 G N 1.451 110.263 108.800 0.020 0.000 2.213 160 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 160 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 160 G C 0.014 174.948 174.900 0.056 0.000 0.991 160 G CA -0.246 44.870 45.100 0.028 0.000 0.629 160 G HN 0.528 nan 8.290 nan 0.000 0.517 161 V N 1.370 121.326 119.914 0.070 0.000 2.432 161 V HA 0.599 4.719 4.120 -0.000 0.000 0.271 161 V C 1.399 177.568 176.094 0.125 0.000 1.046 161 V CA 0.934 63.282 62.300 0.081 0.000 0.945 161 V CB 1.338 33.189 31.823 0.046 0.000 0.992 161 V HN 0.682 nan 8.190 nan 0.000 0.471 162 G N 3.102 111.960 108.800 0.096 0.000 3.228 162 G HA2 0.646 4.606 3.960 -0.000 0.000 0.245 162 G HA3 0.646 4.606 3.960 -0.000 0.000 0.245 162 G C 0.152 175.044 174.900 -0.014 0.000 1.051 162 G CA 0.686 45.841 45.100 0.091 0.000 0.809 162 G HN 1.045 nan 8.290 nan 0.000 0.531 163 A N -0.739 122.063 122.820 -0.030 0.000 2.586 163 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 163 A C -2.050 175.523 177.584 -0.019 0.000 1.062 163 A CA -0.509 51.488 52.037 -0.067 0.000 0.666 163 A CB 1.309 20.348 19.000 0.066 0.000 1.281 163 A HN 0.643 nan 8.150 nan 0.000 0.421 167 T N 1.792 116.321 114.554 -0.042 0.000 3.579 167 T HA 0.538 4.888 4.350 -0.000 0.000 0.328 167 T C -0.628 173.891 174.700 -0.302 0.000 1.481 167 T CA 0.154 62.068 62.100 -0.310 0.000 1.144 167 T CB 0.114 68.797 68.868 -0.307 0.000 1.205 167 T HN 0.369 nan 8.240 nan 0.000 0.812 168 S N 0.617 116.290 115.700 -0.046 0.000 2.536 168 S HA 0.595 5.064 4.470 -0.000 0.000 0.271 168 S C 1.011 175.811 174.600 0.334 0.000 1.134 168 S CA -0.587 57.728 58.200 0.191 0.000 0.897 168 S CB 1.465 64.726 63.200 0.103 0.000 1.094 168 S HN 0.485 nan 8.310 nan 0.000 0.473 169 G N 1.606 110.619 108.800 0.356 0.000 3.141 169 G HA2 0.125 4.084 3.960 -0.000 0.000 0.218 169 G HA3 0.125 4.084 3.960 -0.000 0.000 0.218 169 G C 0.028 175.006 174.900 0.131 0.000 1.170 169 G CA -0.112 45.117 45.100 0.214 0.000 0.769 169 G HN 0.671 nan 8.290 nan 0.000 0.546 170 D N 0.942 121.417 120.400 0.126 0.000 2.441 170 D HA 0.175 4.814 4.640 -0.000 0.000 0.221 170 D C 1.346 177.710 176.300 0.106 0.000 1.156 170 D CA -0.427 53.638 54.000 0.108 0.000 0.896 170 D CB 0.499 41.356 40.800 0.095 0.000 1.028 170 D HN 0.061 nan 8.370 nan 0.000 0.509 171 L N 3.490 124.780 121.223 0.113 0.000 2.558 171 L HA -0.041 4.299 4.340 -0.000 0.000 0.225 171 L C 1.520 178.477 176.870 0.145 0.000 1.128 171 L CA -0.015 54.886 54.840 0.102 0.000 0.868 171 L CB -0.309 41.798 42.059 0.081 0.000 1.006 171 L HN 0.437 nan 8.230 nan 0.000 0.454 172 Y N 1.484 121.794 120.300 0.017 0.000 2.133 172 Y HA -0.287 4.262 4.550 -0.001 0.000 0.287 172 Y C 2.643 178.550 175.900 0.012 0.000 1.134 172 Y CA 1.833 59.939 58.100 0.011 0.000 1.133 172 Y CB -0.395 38.070 38.460 0.009 0.000 0.987 172 Y HN 0.185 nan 8.280 nan 0.000 0.502 173 Q N -0.592 119.154 119.800 -0.089 0.000 2.124 173 Q HA -0.243 4.096 4.340 -0.000 0.000 0.202 173 Q C 2.291 178.239 176.000 -0.086 0.000 0.977 173 Q CA 1.901 57.593 55.803 -0.184 0.000 0.850 173 Q CB -0.226 28.458 28.738 -0.091 0.000 0.901 173 Q HN 0.541 nan 8.270 nan 0.000 0.429 174 M N 0.807 120.399 119.600 -0.013 0.000 2.080 174 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 174 M C 1.921 178.216 176.300 -0.008 0.000 1.068 174 M CA 1.779 57.080 55.300 0.002 0.000 1.109 174 M CB -0.257 32.358 32.600 0.025 0.000 1.342 174 M HN 0.209 nan 8.290 nan 0.000 0.405 175 E N -0.226 119.976 120.200 0.004 0.000 2.072 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 175 E C 1.917 178.499 176.600 -0.029 0.000 0.985 175 E CA 1.592 57.998 56.400 0.010 0.000 0.801 175 E CB -0.268 29.473 29.700 0.068 0.000 0.750 175 E HN 0.726 nan 8.360 nan 0.000 0.452 176 Q N 0.049 119.789 119.800 -0.101 0.000 2.084 176 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 176 Q C 2.465 178.410 176.000 -0.092 0.000 0.978 176 Q CA 1.536 57.252 55.803 -0.145 0.000 0.844 176 Q CB -0.099 28.458 28.738 -0.301 0.000 0.898 176 Q HN 0.353 nan 8.270 nan 0.000 0.426 177 I N 0.209 120.751 120.570 -0.047 0.000 2.202 177 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 177 I C 2.532 178.683 176.117 0.058 0.000 1.091 177 I CA 0.938 62.266 61.300 0.047 0.000 1.368 177 I CB -0.160 37.874 38.000 0.057 0.000 1.058 177 I HN 0.090 nan 8.210 nan 0.000 0.410 178 R N 1.537 122.046 120.500 0.014 0.000 2.083 178 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 178 R C 2.297 178.592 176.300 -0.008 0.000 1.137 178 R CA 1.793 57.898 56.100 0.010 0.000 0.951 178 R CB -0.631 29.666 30.300 -0.005 0.000 0.851 178 R HN 0.189 nan 8.270 nan 0.000 0.434 179 R N -0.121 120.360 120.500 -0.033 0.000 2.091 179 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 179 R C 2.015 178.256 176.300 -0.098 0.000 1.136 179 R CA 2.043 58.114 56.100 -0.049 0.000 0.959 179 R CB -0.323 29.951 30.300 -0.042 0.000 0.856 179 R HN 0.314 nan 8.270 nan 0.000 0.437 180 E N -0.409 119.678 120.200 -0.188 0.000 2.152 180 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 180 E C -0.324 175.976 176.600 -0.500 0.000 0.983 180 E CA 1.258 57.417 56.400 -0.401 0.000 0.818 180 E CB 0.222 29.550 29.700 -0.620 0.000 0.758 180 E HN 0.567 nan 8.360 nan 0.000 0.467 181 H N -1.145 117.947 119.070 0.038 0.000 2.423 181 H HA 0.246 4.802 4.556 -0.000 0.000 0.237 181 H C -2.075 173.288 175.328 0.058 0.000 1.391 181 H CA -1.910 54.191 56.048 0.088 0.000 1.453 181 H CB 1.432 31.248 29.762 0.090 0.000 1.484 181 H HN 0.093 nan 8.280 nan 0.000 0.505 182 P HA -0.149 nan 4.420 nan 0.000 0.219 182 P C 0.592 177.939 177.300 0.077 0.000 1.146 182 P CA 1.192 64.333 63.100 0.068 0.000 0.808 182 P CB 0.436 32.160 31.700 0.040 0.000 0.779 183 D N -1.733 118.750 120.400 0.138 0.000 2.369 183 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 183 D C 0.586 176.938 176.300 0.087 0.000 1.077 183 D CA -0.169 53.910 54.000 0.131 0.000 0.842 183 D CB -0.015 40.902 40.800 0.195 0.000 0.947 183 D HN 0.118 nan 8.370 nan 0.000 0.509 184 L N 1.890 123.116 121.223 0.005 0.000 2.455 184 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 184 L C -0.187 176.555 176.870 -0.214 0.000 1.174 184 L CA -0.072 54.593 54.840 -0.292 0.000 0.869 184 L CB 0.933 42.758 42.059 -0.390 0.000 1.130 184 L HN -0.285 nan 8.230 nan 0.000 0.474 185 V N 6.877 126.637 119.914 -0.256 0.000 2.479 185 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 185 V C 0.034 175.876 176.094 -0.419 0.000 1.031 185 V CA -0.122 61.984 62.300 -0.323 0.000 1.038 185 V CB 0.716 32.340 31.823 -0.333 0.000 0.981 185 V HN 0.598 nan 8.190 nan 0.000 0.478 186 L N 7.877 128.856 121.223 -0.406 0.000 2.427 186 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 186 L C -0.994 175.736 176.870 -0.233 0.000 0.989 186 L CA -0.283 54.395 54.840 -0.271 0.000 0.865 186 L CB 1.018 42.993 42.059 -0.139 0.000 1.209 186 L HN 0.507 nan 8.230 nan 0.000 0.430 187 Y N 2.703 122.992 120.300 -0.018 0.000 2.336 187 Y HA 0.314 4.864 4.550 -0.000 0.000 0.335 187 Y C 0.854 176.750 175.900 -0.006 0.000 1.046 187 Y CA -0.293 57.804 58.100 -0.005 0.000 1.198 187 Y CB 0.579 39.010 38.460 -0.049 0.000 1.182 187 Y HN 0.646 nan 8.280 nan 0.000 0.502 188 N N 1.555 120.367 118.700 0.187 0.000 2.452 188 N HA 0.132 4.872 4.740 -0.000 0.000 0.266 188 N C 0.999 176.593 175.510 0.140 0.000 1.209 188 N CA 0.497 53.640 53.050 0.154 0.000 0.929 188 N CB 0.698 39.278 38.487 0.154 0.000 1.063 188 N HN 0.909 nan 8.380 nan 0.000 0.472 189 G N 2.293 111.110 108.800 0.029 0.000 2.719 189 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.211 189 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.211 189 G C -0.414 174.412 174.900 -0.123 0.000 1.140 189 G CA 0.137 45.162 45.100 -0.124 0.000 0.790 189 G HN 0.521 nan 8.290 nan 0.000 0.529 190 Y N 2.178 122.525 120.300 0.079 0.000 2.454 190 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 190 Y C 0.696 176.678 175.900 0.136 0.000 0.970 190 Y CA -1.823 56.326 58.100 0.082 0.000 1.204 190 Y CB 1.277 39.786 38.460 0.081 0.000 1.122 190 Y HN 0.018 nan 8.280 nan 0.000 0.514 191 D N 1.069 121.633 120.400 0.273 0.000 2.182 191 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 191 D C 1.406 177.927 176.300 0.368 0.000 0.986 191 D CA 1.484 55.647 54.000 0.272 0.000 0.847 191 D CB -0.081 40.813 40.800 0.156 0.000 0.942 191 D HN 0.597 nan 8.370 nan 0.000 0.467 192 N N 0.846 119.704 118.700 0.264 0.000 2.521 192 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 192 N C 1.181 176.798 175.510 0.179 0.000 1.146 192 N CA 0.246 53.411 53.050 0.192 0.000 0.893 192 N CB -0.624 37.922 38.487 0.098 0.000 0.975 192 N HN 0.437 nan 8.380 nan 0.000 0.451 193 I N -5.975 114.736 120.570 0.236 0.000 3.813 193 I HA 0.402 4.572 4.170 -0.000 0.000 0.323 193 I C 0.779 177.044 176.117 0.246 0.000 1.536 193 I CA -0.799 60.618 61.300 0.196 0.000 1.083 193 I CB -0.233 37.853 38.000 0.144 0.000 1.265 193 I HN -0.216 nan 8.210 nan 0.000 0.507 194 F N 3.059 123.124 119.950 0.191 0.000 2.065 194 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 194 F C 2.482 178.367 175.800 0.141 0.000 1.112 194 F CA 2.577 60.700 58.000 0.205 0.000 1.212 194 F CB -0.108 39.100 39.000 0.347 0.000 0.975 194 F HN 0.229 nan 8.300 nan 0.000 0.476 195 A N -0.711 122.226 122.820 0.196 0.000 1.908 195 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 195 A C 2.354 179.920 177.584 -0.030 0.000 1.181 195 A CA 2.190 54.252 52.037 0.041 0.000 0.627 195 A CB -1.316 17.749 19.000 0.108 0.000 0.818 195 A HN 0.463 nan 8.150 nan 0.000 0.445 196 S N -0.591 115.121 115.700 0.020 0.000 2.383 196 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 196 S C 2.043 176.636 174.600 -0.012 0.000 1.026 196 S CA 0.964 59.171 58.200 0.012 0.000 0.981 196 S CB -0.540 62.684 63.200 0.040 0.000 0.818 196 S HN 0.775 nan 8.310 nan 0.000 0.472 197 G N 1.847 110.634 108.800 -0.023 0.000 2.418 197 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 197 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 197 G C 1.328 176.158 174.900 -0.116 0.000 1.158 197 G CA 0.522 45.597 45.100 -0.043 0.000 0.771 197 G HN 0.417 nan 8.290 nan 0.000 0.545 198 L N -0.373 120.705 121.223 -0.242 0.000 2.012 198 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 198 L C 2.730 179.529 176.870 -0.118 0.000 1.073 198 L CA 0.714 55.410 54.840 -0.240 0.000 0.748 198 L CB -0.503 41.345 42.059 -0.352 0.000 0.891 198 L HN 0.218 nan 8.230 nan 0.000 0.431 199 L N 0.230 121.403 121.223 -0.084 0.000 2.083 199 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 199 L C 2.534 179.390 176.870 -0.024 0.000 1.083 199 L CA 1.968 56.784 54.840 -0.041 0.000 0.752 199 L CB -0.658 41.388 42.059 -0.022 0.000 0.899 199 L HN 0.161 nan 8.230 nan 0.000 0.433 200 A N -1.775 121.033 122.820 -0.019 0.000 2.066 200 A HA 0.336 4.656 4.320 -0.000 0.000 0.218 200 A C 1.875 179.455 177.584 -0.007 0.000 1.157 200 A CA 1.184 53.222 52.037 0.002 0.000 0.670 200 A CB -0.466 18.546 19.000 0.021 0.000 0.804 200 A HN 0.670 nan 8.150 nan 0.000 0.453 201 G N -2.847 105.936 108.800 -0.029 0.000 3.254 201 G HA2 0.315 4.275 3.960 -0.000 0.000 0.219 201 G HA3 0.315 4.275 3.960 -0.000 0.000 0.219 201 G C 0.423 175.294 174.900 -0.050 0.000 0.964 201 G CA 0.052 45.133 45.100 -0.031 0.000 0.823 201 G HN 1.234 nan 8.290 nan 0.000 0.579 202 A N 1.208 123.990 122.820 -0.064 0.000 2.520 202 A HA 0.461 4.781 4.320 -0.000 0.000 0.235 202 A C 1.009 178.534 177.584 -0.098 0.000 1.065 202 A CA 1.281 53.270 52.037 -0.081 0.000 0.764 202 A CB 0.209 19.159 19.000 -0.083 0.000 1.002 202 A HN 0.735 nan 8.150 nan 0.000 0.502 203 D N 0.059 120.403 120.400 -0.094 0.000 2.501 203 D HA 0.440 5.080 4.640 -0.000 0.000 0.224 203 D C 0.421 176.708 176.300 -0.020 0.000 1.202 203 D CA 0.601 54.559 54.000 -0.070 0.000 0.829 203 D CB 0.012 40.770 40.800 -0.070 0.000 1.023 203 D HN 0.929 nan 8.370 nan 0.000 0.499 204 G N -1.708 107.105 108.800 0.023 0.000 2.356 204 G HA2 0.559 4.519 3.960 -0.000 0.000 0.281 204 G HA3 0.559 4.519 3.960 -0.000 0.000 0.281 204 G C -1.030 174.106 174.900 0.392 0.000 1.246 204 G CA -0.316 44.919 45.100 0.225 0.000 0.889 204 G HN 0.599 nan 8.290 nan 0.000 0.486 205 G N -1.290 107.874 108.800 0.606 0.000 2.646 205 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 205 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 205 G C -1.854 173.241 174.900 0.325 0.000 1.445 205 G CA -0.597 44.847 45.100 0.573 0.000 0.814 205 G HN 0.797 nan 8.290 nan 0.000 0.495 206 I N 0.512 121.042 120.570 -0.067 0.000 2.499 206 I HA 0.697 4.867 4.170 -0.000 0.000 0.288 206 I C 0.266 175.918 176.117 -0.774 0.000 1.048 206 I CA -0.593 60.407 61.300 -0.501 0.000 1.062 206 I CB 2.351 39.855 38.000 -0.826 0.000 1.238 206 I HN 0.827 nan 8.210 nan 0.000 0.426 207 G N 2.158 110.135 108.800 -1.371 0.000 2.720 207 G HA2 0.360 4.319 3.960 -0.000 0.000 0.295 207 G HA3 0.360 4.319 3.960 -0.000 0.000 0.295 207 G C 0.273 174.610 174.900 -0.939 0.000 1.437 207 G CA -0.035 44.297 45.100 -1.281 0.000 0.886 207 G HN 0.595 nan 8.290 nan 0.000 0.509 208 S N -0.526 114.906 115.700 -0.446 0.000 2.368 208 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 208 S C 2.316 176.844 174.600 -0.120 0.000 1.029 208 S CA 2.269 60.347 58.200 -0.203 0.000 0.988 208 S CB -0.677 62.528 63.200 0.007 0.000 0.838 208 S HN 1.331 nan 8.310 nan 0.000 0.462 209 T N -1.590 112.915 114.554 -0.083 0.000 3.072 209 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 209 T C 1.396 176.192 174.700 0.160 0.000 1.127 209 T CA 0.368 62.509 62.100 0.068 0.000 1.107 209 T CB -0.729 68.229 68.868 0.151 0.000 0.910 209 T HN 0.382 nan 8.240 nan 0.000 0.513 210 Y N 2.485 122.681 120.300 -0.172 0.000 2.333 210 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 210 Y C 2.406 178.275 175.900 -0.051 0.000 1.144 210 Y CA -0.481 57.522 58.100 -0.161 0.000 1.228 210 Y CB -1.216 37.092 38.460 -0.254 0.000 0.985 210 Y HN 0.359 nan 8.280 nan 0.000 0.542 211 N N 0.803 119.583 118.700 0.134 0.000 2.192 211 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 211 N C 1.745 177.412 175.510 0.261 0.000 1.013 211 N CA 2.039 55.187 53.050 0.163 0.000 0.863 211 N CB -0.230 38.314 38.487 0.096 0.000 0.990 211 N HN 0.573 nan 8.380 nan 0.000 0.430 212 I N -2.518 118.159 120.570 0.178 0.000 4.035 212 I HA 0.214 4.384 4.170 -0.000 0.000 0.321 212 I C 1.143 177.237 176.117 -0.039 0.000 1.289 212 I CA 0.244 61.668 61.300 0.207 0.000 1.236 212 I CB 0.222 38.310 38.000 0.146 0.000 1.076 212 I HN -0.086 nan 8.210 nan 0.000 0.418 213 M N -0.447 118.978 119.600 -0.292 0.000 4.494 213 M HA 0.535 5.015 4.480 -0.000 0.000 0.546 213 M C 0.821 176.660 176.300 -0.767 0.000 2.065 213 M CA -0.139 54.546 55.300 -1.025 0.000 0.552 213 M CB 0.067 32.223 32.600 -0.740 0.000 1.463 213 M HN -0.055 nan 8.290 nan 0.000 0.596 214 G N 1.712 110.305 108.800 -0.345 0.000 2.475 214 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 214 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 214 G C 0.903 175.699 174.900 -0.174 0.000 1.125 214 G CA 1.549 46.554 45.100 -0.159 0.000 0.755 214 G HN 0.963 nan 8.290 nan 0.000 0.565 215 W N 0.808 122.070 121.300 -0.064 0.000 2.392 215 W HA 0.091 4.751 4.660 -0.000 0.000 0.279 215 W C 2.326 178.776 176.519 -0.115 0.000 1.225 215 W CA 0.598 57.893 57.345 -0.084 0.000 1.233 215 W CB -0.334 29.080 29.460 -0.076 0.000 1.122 215 W HN 0.033 nan 8.180 nan 0.000 0.561 216 R N -0.370 119.755 120.500 -0.625 0.000 2.081 216 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 216 R C 2.107 178.106 176.300 -0.502 0.000 1.131 216 R CA 2.029 57.818 56.100 -0.517 0.000 0.960 216 R CB -0.935 28.916 30.300 -0.748 0.000 0.856 216 R HN 0.299 nan 8.270 nan 0.000 0.436 217 Y N 0.916 120.931 120.300 -0.476 0.000 2.242 217 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 217 Y C 2.645 178.365 175.900 -0.299 0.000 1.137 217 Y CA 0.882 58.592 58.100 -0.651 0.000 1.181 217 Y CB -0.200 37.458 38.460 -1.336 0.000 0.989 217 Y HN -0.009 nan 8.280 nan 0.000 0.527 218 Q N -0.275 119.479 119.800 -0.078 0.000 2.135 218 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 218 Q C 2.587 178.623 176.000 0.060 0.000 0.981 218 Q CA 1.468 57.289 55.803 0.030 0.000 0.856 218 Q CB -0.973 27.793 28.738 0.045 0.000 0.902 218 Q HN 0.619 nan 8.270 nan 0.000 0.425 219 G N 0.980 109.798 108.800 0.031 0.000 2.422 219 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 219 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 219 G C 1.574 176.504 174.900 0.052 0.000 1.146 219 G CA 0.462 45.586 45.100 0.041 0.000 0.769 219 G HN 0.273 nan 8.290 nan 0.000 0.547 220 I N 0.330 120.941 120.570 0.068 0.000 2.179 220 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 220 I C 2.779 178.998 176.117 0.171 0.000 1.088 220 I CA 0.466 61.854 61.300 0.147 0.000 1.357 220 I CB -0.289 37.888 38.000 0.294 0.000 1.051 220 I HN 0.018 nan 8.210 nan 0.000 0.409 221 V N 1.217 121.271 119.914 0.234 0.000 2.282 221 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 221 V C 2.554 178.701 176.094 0.089 0.000 1.057 221 V CA 2.261 64.658 62.300 0.163 0.000 1.032 221 V CB -0.750 31.186 31.823 0.187 0.000 0.645 221 V HN 0.450 nan 8.190 nan 0.000 0.447 222 K N 0.224 120.671 120.400 0.079 0.000 2.026 222 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 222 K C 2.213 178.839 176.600 0.043 0.000 1.048 222 K CA 1.628 57.947 56.287 0.053 0.000 0.929 222 K CB -0.385 32.145 32.500 0.048 0.000 0.713 222 K HN 0.399 nan 8.250 nan 0.000 0.439 223 A N 1.414 124.261 122.820 0.045 0.000 1.902 223 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 223 A C 2.147 179.748 177.584 0.029 0.000 1.181 223 A CA 1.373 53.430 52.037 0.034 0.000 0.623 223 A CB -0.617 18.403 19.000 0.034 0.000 0.818 223 A HN 0.354 nan 8.150 nan 0.000 0.443 224 L N -1.121 120.122 121.223 0.033 0.000 2.141 224 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 224 L C 2.530 179.409 176.870 0.015 0.000 1.094 224 L CA 1.422 56.274 54.840 0.020 0.000 0.763 224 L CB -0.383 41.682 42.059 0.011 0.000 0.908 224 L HN 0.360 nan 8.230 nan 0.000 0.437 225 K N 0.221 120.634 120.400 0.021 0.000 2.148 225 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 225 K C 1.549 178.158 176.600 0.015 0.000 1.050 225 K CA 1.143 57.440 56.287 0.017 0.000 0.942 225 K CB 0.057 32.570 32.500 0.022 0.000 0.724 225 K HN 0.361 nan 8.250 nan 0.000 0.446 226 E N -0.556 119.654 120.200 0.017 0.000 2.489 226 E HA 0.037 4.386 4.350 -0.000 0.000 0.193 226 E C 0.631 177.238 176.600 0.011 0.000 1.057 226 E CA 0.233 56.641 56.400 0.014 0.000 0.866 226 E CB 0.473 30.182 29.700 0.015 0.000 0.916 226 E HN 0.442 nan 8.360 nan 0.000 0.500 227 G N 2.761 111.567 108.800 0.011 0.000 2.168 227 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 227 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 227 G C 0.012 174.918 174.900 0.010 0.000 0.997 227 G CA 0.512 45.617 45.100 0.009 0.000 0.708 227 G HN 0.323 nan 8.290 nan 0.000 0.520 228 D N 0.392 120.800 120.400 0.012 0.000 2.517 228 D HA 0.381 5.021 4.640 -0.000 0.000 0.220 228 D C 1.830 178.139 176.300 0.014 0.000 1.158 228 D CA -0.633 53.374 54.000 0.013 0.000 0.992 228 D CB -0.492 40.317 40.800 0.014 0.000 1.058 228 D HN 0.324 nan 8.370 nan 0.000 0.516 229 I N 1.435 122.012 120.570 0.012 0.000 2.286 229 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 229 I C 2.143 178.268 176.117 0.013 0.000 1.115 229 I CA 0.769 62.077 61.300 0.013 0.000 1.392 229 I CB -0.015 37.991 38.000 0.010 0.000 1.065 229 I HN 0.341 nan 8.210 nan 0.000 0.418 230 Q N 0.733 120.539 119.800 0.011 0.000 2.061 230 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 230 Q C 2.153 178.159 176.000 0.011 0.000 0.984 230 Q CA 2.408 58.218 55.803 0.010 0.000 0.846 230 Q CB -0.274 28.470 28.738 0.009 0.000 0.902 230 Q HN 0.387 nan 8.270 nan 0.000 0.421 231 T N 0.008 114.569 114.554 0.012 0.000 2.777 231 T HA -0.063 4.286 4.350 -0.000 0.000 0.266 231 T C 1.709 176.416 174.700 0.012 0.000 1.040 231 T CA 1.061 63.168 62.100 0.012 0.000 1.141 231 T CB -0.507 68.370 68.868 0.015 0.000 0.868 231 T HN 0.440 nan 8.240 nan 0.000 0.444 232 A N 1.560 124.392 122.820 0.020 0.000 1.883 232 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 232 A C 2.288 179.887 177.584 0.025 0.000 1.186 232 A CA 1.698 53.752 52.037 0.029 0.000 0.624 232 A CB -0.694 18.327 19.000 0.036 0.000 0.822 232 A HN 0.537 nan 8.150 nan 0.000 0.444 233 Q N -0.942 118.870 119.800 0.019 0.000 2.079 233 Q HA -0.155 4.184 4.340 -0.000 0.000 0.200 233 Q C 2.260 178.264 176.000 0.007 0.000 0.974 233 Q CA 1.367 57.180 55.803 0.017 0.000 0.840 233 Q CB -0.176 28.571 28.738 0.015 0.000 0.898 233 Q HN 0.547 nan 8.270 nan 0.000 0.430 234 K N 1.180 121.582 120.400 0.003 0.000 2.026 234 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 234 K C 1.980 178.567 176.600 -0.021 0.000 1.048 234 K CA 1.109 57.393 56.287 -0.004 0.000 0.929 234 K CB -0.223 32.277 32.500 0.000 0.000 0.713 234 K HN 0.220 nan 8.250 nan 0.000 0.439 235 L N 0.713 121.917 121.223 -0.032 0.000 2.046 235 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 235 L C 2.812 179.612 176.870 -0.116 0.000 1.077 235 L CA 1.313 56.102 54.840 -0.085 0.000 0.747 235 L CB -0.424 41.577 42.059 -0.097 0.000 0.896 235 L HN 0.225 nan 8.230 nan 0.000 0.432 236 Q N -0.158 119.609 119.800 -0.054 0.000 2.084 236 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 236 Q C 2.079 178.069 176.000 -0.017 0.000 0.978 236 Q CA 2.360 58.151 55.803 -0.020 0.000 0.844 236 Q CB -0.341 28.429 28.738 0.053 0.000 0.898 236 Q HN 0.346 nan 8.270 nan 0.000 0.426 237 T N 0.997 115.544 114.554 -0.012 0.000 2.720 237 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 237 T C 1.363 176.052 174.700 -0.018 0.000 1.037 237 T CA 1.421 63.517 62.100 -0.006 0.000 1.144 237 T CB -0.177 68.690 68.868 -0.001 0.000 0.864 237 T HN 0.311 nan 8.240 nan 0.000 0.444 238 E N 0.571 120.748 120.200 -0.039 0.000 2.072 238 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 238 E C 2.593 179.155 176.600 -0.064 0.000 0.985 238 E CA 0.621 56.993 56.400 -0.045 0.000 0.801 238 E CB -0.698 28.971 29.700 -0.052 0.000 0.750 238 E HN 0.500 nan 8.360 nan 0.000 0.452 239 C N 1.148 120.380 119.300 -0.113 0.000 2.413 239 C HA -0.101 4.359 4.460 -0.000 0.000 0.276 239 C C 2.415 177.403 174.990 -0.004 0.000 1.248 239 C CA 0.675 59.629 59.018 -0.106 0.000 1.742 239 C CB -1.339 26.274 27.740 -0.212 0.000 2.017 239 C HN 0.510 nan 8.230 nan 0.000 0.481 240 N N 0.281 118.986 118.700 0.008 0.000 2.244 240 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 240 N C 1.743 177.261 175.510 0.014 0.000 1.016 240 N CA 0.834 53.901 53.050 0.027 0.000 0.866 240 N CB -0.122 38.382 38.487 0.029 0.000 0.980 240 N HN 0.594 nan 8.380 nan 0.000 0.430 241 K N 0.732 121.135 120.400 0.005 0.000 2.063 241 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 241 K C 2.028 178.633 176.600 0.008 0.000 1.048 241 K CA 0.994 57.285 56.287 0.006 0.000 0.928 241 K CB -0.091 32.412 32.500 0.005 0.000 0.713 241 K HN 0.008 nan 8.250 nan 0.000 0.442 242 V N 1.546 121.464 119.914 0.007 0.000 2.358 242 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 242 V C 2.146 178.248 176.094 0.014 0.000 1.047 242 V CA 1.599 63.906 62.300 0.012 0.000 1.035 242 V CB -0.363 31.467 31.823 0.011 0.000 0.658 242 V HN 0.265 nan 8.190 nan 0.000 0.452 243 I N 0.099 120.684 120.570 0.025 0.000 2.226 243 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 243 I C 2.278 178.394 176.117 -0.001 0.000 1.100 243 I CA 1.442 62.758 61.300 0.027 0.000 1.374 243 I CB -0.525 37.508 38.000 0.055 0.000 1.057 243 I HN 0.299 nan 8.210 nan 0.000 0.413 244 D N 0.809 121.208 120.400 -0.002 0.000 2.126 244 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 244 D C 1.981 178.260 176.300 -0.035 0.000 1.001 244 D CA 1.383 55.375 54.000 -0.013 0.000 0.841 244 D CB -0.446 40.352 40.800 -0.003 0.000 0.949 244 D HN 0.184 nan 8.370 nan 0.000 0.446 245 L N 0.456 121.659 121.223 -0.033 0.000 2.017 245 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 245 L C 2.181 178.974 176.870 -0.129 0.000 1.073 245 L CA 1.451 56.250 54.840 -0.070 0.000 0.745 245 L CB -0.573 41.468 42.059 -0.030 0.000 0.894 245 L HN 0.059 nan 8.230 nan 0.000 0.432 246 L N -0.952 120.224 121.223 -0.078 0.000 2.083 246 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 246 L C 2.546 179.348 176.870 -0.112 0.000 1.083 246 L CA 1.476 56.266 54.840 -0.084 0.000 0.752 246 L CB -0.542 41.501 42.059 -0.028 0.000 0.899 246 L HN 0.305 nan 8.230 nan 0.000 0.433 247 I N -0.336 120.181 120.570 -0.089 0.000 2.226 247 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 247 I C 2.598 178.646 176.117 -0.114 0.000 1.100 247 I CA 1.328 62.576 61.300 -0.086 0.000 1.374 247 I CB -0.261 37.706 38.000 -0.055 0.000 1.057 247 I HN 0.215 nan 8.210 nan 0.000 0.413 248 K N 0.278 120.585 120.400 -0.155 0.000 2.026 248 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 248 K C 2.153 178.516 176.600 -0.395 0.000 1.048 248 K CA 2.159 58.317 56.287 -0.215 0.000 0.929 248 K CB -0.428 31.918 32.500 -0.258 0.000 0.713 248 K HN 0.471 nan 8.250 nan 0.000 0.439 249 T N -2.069 112.159 114.554 -0.544 0.000 3.023 249 T HA 0.108 4.458 4.350 -0.000 0.000 0.266 249 T C 0.826 175.418 174.700 -0.180 0.000 1.093 249 T CA 0.480 62.270 62.100 -0.517 0.000 1.129 249 T CB -0.006 68.617 68.868 -0.408 0.000 0.899 249 T HN 0.350 nan 8.240 nan 0.000 0.491 250 G N -0.068 108.644 108.800 -0.146 0.000 3.338 250 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 250 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 250 G C 0.191 175.008 174.900 -0.139 0.000 1.053 250 G CA -0.491 44.544 45.100 -0.108 0.000 0.852 250 G HN 0.266 nan 8.290 nan 0.000 0.545 251 V N 3.269 123.059 119.914 -0.207 0.000 2.270 251 V HA -0.048 4.071 4.120 -0.000 0.000 0.245 251 V C 2.646 178.726 176.094 -0.024 0.000 1.043 251 V CA 2.572 64.786 62.300 -0.144 0.000 1.014 251 V CB -0.748 30.977 31.823 -0.163 0.000 0.645 251 V HN 0.693 nan 8.190 nan 0.000 0.447 252 F N 1.469 121.341 119.950 -0.129 0.000 2.146 252 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 252 F C 2.617 178.324 175.800 -0.155 0.000 1.096 252 F CA 1.559 59.455 58.000 -0.173 0.000 1.275 252 F CB -1.207 37.612 39.000 -0.303 0.000 1.008 252 F HN 0.218 nan 8.300 nan 0.000 0.480 253 R N 0.307 120.808 120.500 0.003 0.000 2.148 253 R HA 0.055 4.395 4.340 -0.000 0.000 0.223 253 R C 2.355 178.654 176.300 -0.001 0.000 1.088 253 R CA 1.299 57.390 56.100 -0.014 0.000 0.985 253 R CB -1.396 28.889 30.300 -0.025 0.000 0.880 253 R HN 0.264 nan 8.270 nan 0.000 0.451 254 G N 2.093 110.889 108.800 -0.006 0.000 2.421 254 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 254 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 254 G C 1.536 176.456 174.900 0.033 0.000 1.171 254 G CA 0.640 45.744 45.100 0.006 0.000 0.775 254 G HN 0.172 nan 8.290 nan 0.000 0.543 255 L N -0.018 121.229 121.223 0.039 0.000 2.046 255 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 255 L C 2.954 179.838 176.870 0.022 0.000 1.077 255 L CA 1.357 56.225 54.840 0.046 0.000 0.747 255 L CB -0.264 41.830 42.059 0.059 0.000 0.896 255 L HN 0.157 nan 8.230 nan 0.000 0.432 256 K N -0.794 119.607 120.400 0.003 0.000 2.147 256 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 256 K C 2.046 178.626 176.600 -0.033 0.000 1.049 256 K CA 1.681 57.950 56.287 -0.031 0.000 0.936 256 K CB -0.205 32.268 32.500 -0.045 0.000 0.722 256 K HN 0.302 nan 8.250 nan 0.000 0.446 257 T N 0.789 115.332 114.554 -0.019 0.000 2.812 257 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 257 T C 2.003 176.716 174.700 0.021 0.000 1.042 257 T CA 0.898 62.973 62.100 -0.041 0.000 1.140 257 T CB -0.103 68.781 68.868 0.026 0.000 0.870 257 T HN -0.066 nan 8.240 nan 0.000 0.445 258 V N 1.708 121.686 119.914 0.106 0.000 2.287 258 V HA -0.136 3.983 4.120 -0.000 0.000 0.248 258 V C 2.483 178.618 176.094 0.069 0.000 1.053 258 V CA 1.546 63.942 62.300 0.159 0.000 1.027 258 V CB -0.677 31.223 31.823 0.127 0.000 0.646 258 V HN 0.433 nan 8.190 nan 0.000 0.447 259 L N -0.587 120.629 121.223 -0.012 0.000 2.131 259 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 259 L C 2.580 179.370 176.870 -0.132 0.000 1.092 259 L CA 1.843 56.607 54.840 -0.126 0.000 0.759 259 L CB -0.857 41.118 42.059 -0.139 0.000 0.903 259 L HN 0.514 nan 8.230 nan 0.000 0.435 260 H N -0.438 118.508 119.070 -0.207 0.000 2.353 260 H HA -0.217 4.339 4.556 -0.000 0.000 0.300 260 H C 2.038 177.217 175.328 -0.248 0.000 1.090 260 H CA 1.986 57.870 56.048 -0.273 0.000 1.327 260 H CB 0.063 29.590 29.762 -0.391 0.000 1.383 260 H HN 0.281 nan 8.280 nan 0.000 0.508 261 Y N 0.186 120.414 120.300 -0.121 0.000 2.509 261 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 261 Y C 2.439 178.262 175.900 -0.129 0.000 1.133 261 Y CA 0.542 58.551 58.100 -0.151 0.000 1.283 261 Y CB -0.153 38.291 38.460 -0.027 0.000 1.001 261 Y HN 0.202 nan 8.280 nan 0.000 0.555 262 M N -0.401 119.188 119.600 -0.017 0.000 2.563 262 M HA -0.005 4.475 4.480 -0.000 0.000 0.231 262 M C -0.304 175.909 176.300 -0.144 0.000 1.136 262 M CA 0.627 55.882 55.300 -0.075 0.000 1.026 262 M CB 0.136 32.631 32.600 -0.174 0.000 1.597 262 M HN 0.057 nan 8.290 nan 0.000 0.495 263 D N -0.759 119.543 120.400 -0.163 0.000 2.907 263 D HA -0.139 4.500 4.640 -0.000 0.000 0.226 263 D C 0.632 176.839 176.300 -0.154 0.000 1.141 263 D CA 0.365 54.275 54.000 -0.150 0.000 0.779 263 D CB -1.467 39.282 40.800 -0.084 0.000 1.095 263 D HN 0.229 nan 8.370 nan 0.000 0.430 264 V N -1.208 118.577 119.914 -0.215 0.000 2.806 264 V HA 0.072 4.192 4.120 -0.000 0.000 0.239 264 V C 1.132 177.147 176.094 -0.131 0.000 1.113 264 V CA 0.487 62.656 62.300 -0.219 0.000 1.137 264 V CB 0.808 32.368 31.823 -0.439 0.000 0.865 264 V HN 0.075 nan 8.190 nan 0.000 0.482 265 V N 0.864 120.712 119.914 -0.110 0.000 2.370 265 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 265 V C 1.130 177.246 176.094 0.037 0.000 1.023 265 V CA 0.201 62.469 62.300 -0.054 0.000 0.857 265 V CB 1.389 33.171 31.823 -0.068 0.000 0.985 265 V HN 0.342 nan 8.190 nan 0.000 0.443 266 S N 3.562 119.279 115.700 0.027 0.000 2.368 266 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 266 S C 0.537 175.176 174.600 0.065 0.000 1.029 266 S CA 0.830 59.078 58.200 0.079 0.000 0.988 266 S CB 0.184 63.400 63.200 0.026 0.000 0.838 266 S HN 0.531 nan 8.310 nan 0.000 0.462 267 V N 3.372 123.265 119.914 -0.035 0.000 2.447 267 V HA 0.310 4.430 4.120 -0.000 0.000 0.292 267 V C -2.413 173.607 176.094 -0.125 0.000 1.021 267 V CA -1.557 60.671 62.300 -0.120 0.000 0.850 267 V CB 1.987 33.782 31.823 -0.046 0.000 1.005 267 V HN 0.108 nan 8.190 nan 0.000 0.426 268 P HA 0.227 nan 4.420 nan 0.000 0.236 268 P C -0.199 177.065 177.300 -0.060 0.000 1.709 268 P CA -0.024 62.991 63.100 -0.141 0.000 0.942 268 P CB 0.223 31.794 31.700 -0.215 0.000 1.615 269 L N 0.017 121.238 121.223 -0.002 0.000 2.350 269 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 269 L C 0.832 177.801 176.870 0.164 0.000 1.099 269 L CA -0.616 54.264 54.840 0.066 0.000 0.808 269 L CB 0.998 43.105 42.059 0.079 0.000 1.149 269 L HN 0.070 nan 8.230 nan 0.000 0.442 270 C N 1.819 121.200 119.300 0.135 0.000 2.347 270 C HA 0.419 4.879 4.460 -0.000 0.000 0.366 270 C C 0.800 175.895 174.990 0.175 0.000 1.241 270 C CA -0.787 58.341 59.018 0.183 0.000 2.360 270 C CB 1.162 28.844 27.740 -0.098 0.000 2.290 270 C HN 0.740 nan 8.230 nan 0.000 0.587 271 R N 1.099 121.672 120.500 0.120 0.000 2.490 271 R HA 0.203 4.543 4.340 -0.000 0.000 0.278 271 R C -0.096 176.293 176.300 0.149 0.000 1.069 271 R CA -0.435 55.623 56.100 -0.070 0.000 1.080 271 R CB 0.502 30.583 30.300 -0.365 0.000 1.030 271 R HN 0.547 nan 8.270 nan 0.000 0.491 272 K N 2.994 123.416 120.400 0.037 0.000 2.448 272 K HA 0.025 4.345 4.320 -0.000 0.000 0.278 272 K C -1.542 175.062 176.600 0.006 0.000 1.009 272 K CA -0.996 55.313 56.287 0.037 0.000 0.995 272 K CB 0.487 32.985 32.500 -0.003 0.000 0.917 272 K HN 0.462 nan 8.250 nan 0.000 0.481 273 P HA 0.045 nan 4.420 nan 0.000 0.249 273 P C -0.176 177.085 177.300 -0.065 0.000 1.229 273 P CA -0.047 63.008 63.100 -0.075 0.000 0.788 273 P CB 0.147 31.774 31.700 -0.123 0.000 1.072 274 F N 1.389 121.357 119.950 0.031 0.000 2.578 274 F HA 0.303 4.830 4.527 -0.000 0.000 0.376 274 F C 1.857 177.674 175.800 0.029 0.000 1.085 274 F CA 0.556 58.581 58.000 0.041 0.000 1.260 274 F CB 0.092 39.140 39.000 0.080 0.000 1.095 274 F HN -0.074 nan 8.300 nan 0.000 0.573 275 G N 3.214 112.148 108.800 0.224 0.000 2.535 275 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 275 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 275 G C -2.629 172.349 174.900 0.130 0.000 1.237 275 G CA -1.314 43.868 45.100 0.136 0.000 0.986 275 G HN 0.410 nan 8.290 nan 0.000 0.494 276 P HA 0.268 nan 4.420 nan 0.000 0.276 276 P C -0.131 177.219 177.300 0.083 0.000 1.252 276 P CA -0.465 62.677 63.100 0.070 0.000 0.802 276 P CB 1.068 32.797 31.700 0.048 0.000 1.035 277 V N 1.900 121.860 119.914 0.077 0.000 2.585 277 V HA -0.038 4.082 4.120 -0.000 0.000 0.296 277 V C 1.101 177.282 176.094 0.146 0.000 1.035 277 V CA 0.249 62.619 62.300 0.118 0.000 1.084 277 V CB -0.267 31.623 31.823 0.112 0.000 0.953 277 V HN 0.616 nan 8.190 nan 0.000 0.483 278 D N 3.985 124.513 120.400 0.214 0.000 2.487 278 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 278 D C 1.163 177.531 176.300 0.114 0.000 1.154 278 D CA 0.280 54.369 54.000 0.150 0.000 0.876 278 D CB 0.900 41.785 40.800 0.141 0.000 1.161 278 D HN 0.677 nan 8.370 nan 0.000 0.478 279 E N 2.574 122.803 120.200 0.048 0.000 2.333 279 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 279 E C 1.801 178.404 176.600 0.004 0.000 1.007 279 E CA 0.551 56.979 56.400 0.048 0.000 0.845 279 E CB 0.148 29.869 29.700 0.035 0.000 0.766 279 E HN 0.581 nan 8.360 nan 0.000 0.507 280 K N 0.076 120.413 120.400 -0.106 0.000 2.283 280 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 280 K C 1.057 177.548 176.600 -0.181 0.000 1.048 280 K CA 1.181 57.352 56.287 -0.193 0.000 0.948 280 K CB -0.151 32.153 32.500 -0.328 0.000 0.742 280 K HN 0.137 nan 8.250 nan 0.000 0.458 281 Y N 1.441 121.766 120.300 0.043 0.000 2.544 281 Y HA 0.156 4.705 4.550 -0.000 0.000 0.286 281 Y C 1.861 177.800 175.900 0.065 0.000 1.141 281 Y CA -0.056 58.073 58.100 0.048 0.000 1.299 281 Y CB -0.088 38.403 38.460 0.051 0.000 1.030 281 Y HN -0.067 nan 8.280 nan 0.000 0.543 282 L N 0.148 121.493 121.223 0.203 0.000 2.083 282 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 282 L C -0.427 176.498 176.870 0.091 0.000 1.083 282 L CA 1.191 56.153 54.840 0.204 0.000 0.752 282 L CB -1.568 40.619 42.059 0.212 0.000 0.899 282 L HN 0.161 nan 8.230 nan 0.000 0.433 283 P HA -0.167 nan 4.420 nan 0.000 0.216 283 P C 1.315 178.614 177.300 -0.001 0.000 1.153 283 P CA 1.278 64.371 63.100 -0.012 0.000 0.848 283 P CB 0.085 31.785 31.700 0.000 0.000 0.787 284 E N -0.656 119.580 120.200 0.061 0.000 2.077 284 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 284 E C 2.002 178.641 176.600 0.065 0.000 0.989 284 E CA 0.933 57.376 56.400 0.071 0.000 0.800 284 E CB -0.616 29.159 29.700 0.124 0.000 0.746 284 E HN 0.206 nan 8.360 nan 0.000 0.452 285 L N 0.758 122.044 121.223 0.104 0.000 2.056 285 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 285 L C 2.581 179.504 176.870 0.088 0.000 1.078 285 L CA 1.123 56.048 54.840 0.142 0.000 0.749 285 L CB -0.273 41.933 42.059 0.245 0.000 0.901 285 L HN 0.034 nan 8.230 nan 0.000 0.433 286 K N 0.330 120.645 120.400 -0.143 0.000 2.057 286 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 286 K C 2.164 178.657 176.600 -0.177 0.000 1.050 286 K CA 1.247 57.253 56.287 -0.468 0.000 0.935 286 K CB -0.085 31.930 32.500 -0.809 0.000 0.715 286 K HN 0.250 nan 8.250 nan 0.000 0.439 287 A N 1.224 123.988 122.820 -0.094 0.000 1.933 287 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 287 A C 2.020 179.608 177.584 0.007 0.000 1.175 287 A CA 1.389 53.404 52.037 -0.037 0.000 0.628 287 A CB -0.617 18.374 19.000 -0.016 0.000 0.814 287 A HN 0.400 nan 8.150 nan 0.000 0.444 288 L N -0.145 121.096 121.223 0.030 0.000 2.017 288 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 288 L C 2.627 179.551 176.870 0.090 0.000 1.073 288 L CA 2.258 57.136 54.840 0.062 0.000 0.745 288 L CB -1.003 41.098 42.059 0.071 0.000 0.894 288 L HN 0.336 nan 8.230 nan 0.000 0.432 289 A N -0.930 121.950 122.820 0.099 0.000 1.883 289 A HA -0.295 4.024 4.320 -0.000 0.000 0.217 289 A C 2.199 179.848 177.584 0.108 0.000 1.186 289 A CA 2.075 54.191 52.037 0.131 0.000 0.624 289 A CB -0.685 18.419 19.000 0.172 0.000 0.822 289 A HN 0.680 nan 8.150 nan 0.000 0.444 290 Q N -1.083 118.750 119.800 0.056 0.000 2.020 290 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 290 Q C 2.430 178.466 176.000 0.061 0.000 0.982 290 Q CA 1.724 57.552 55.803 0.042 0.000 0.838 290 Q CB -0.265 28.475 28.738 0.004 0.000 0.899 290 Q HN 0.842 nan 8.270 nan 0.000 0.423 291 Q N 0.752 120.589 119.800 0.063 0.000 2.062 291 Q HA -0.230 4.110 4.340 -0.000 0.000 0.209 291 Q C 2.093 178.167 176.000 0.123 0.000 0.996 291 Q CA 1.494 57.342 55.803 0.076 0.000 0.859 291 Q CB -0.165 28.615 28.738 0.070 0.000 0.920 291 Q HN 0.409 nan 8.270 nan 0.000 0.415 292 L N -0.218 121.110 121.223 0.174 0.000 2.093 292 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 292 L C 2.685 179.719 176.870 0.273 0.000 1.085 292 L CA 0.951 55.975 54.840 0.308 0.000 0.755 292 L CB -0.311 41.962 42.059 0.356 0.000 0.904 292 L HN 0.386 nan 8.230 nan 0.000 0.435 293 M N -1.014 118.696 119.600 0.184 0.000 2.117 293 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 293 M C 2.355 178.673 176.300 0.031 0.000 1.065 293 M CA 1.634 57.001 55.300 0.112 0.000 1.114 293 M CB -0.272 32.390 32.600 0.102 0.000 1.361 293 M HN 0.163 nan 8.290 nan 0.000 0.408 294 Q N 0.880 120.703 119.800 0.038 0.000 2.084 294 Q HA -0.073 4.266 4.340 -0.000 0.000 0.202 294 Q C 0.924 176.914 176.000 -0.017 0.000 0.978 294 Q CA 1.296 57.104 55.803 0.008 0.000 0.844 294 Q CB 0.023 28.773 28.738 0.020 0.000 0.898 294 Q HN 0.444 nan 8.270 nan 0.000 0.426 295 E N 0.000 120.208 120.200 0.014 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 295 E CB 0.000 29.788 29.700 0.146 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440