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 3aaa_1_A DATA FIRST_RESID 9 DATA SEQUENCE SDEEKVRIAA KFITHAPPGE FNEVFNDVRL LLNNDNLLRE GAAHAFAQYN DATA SEQUENCE MDQFTPVKIE GYDDQVLITE HGDLGNGRFL DPRNKISFKF DHLRKEASDP DATA SEQUENCE QPEDTESALK QWRDACDSAL RAYVKDHYPN GFCTVYGKSI DGQQTIIACI DATA SEQUENCE ESHQFQPKNF WNGRWRSEWK FTITPPTAQV AAVLKIQVHY YEDGNVQLVS DATA SEQUENCE HKDIQDSVQV SSDVQTAKEF IKIIENAENE YQTAISENYQ TMSDTTFKAL DATA SEQUENCE RRQLPVTRTK IDWNKIL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.589 174.600 -0.018 0.000 1.055 9 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 9 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 10 D N 1.527 121.918 120.400 -0.014 0.000 2.183 10 D HA 0.018 4.652 4.640 -0.010 0.000 0.203 10 D C 1.498 177.789 176.300 -0.014 0.000 0.969 10 D CA 0.945 54.937 54.000 -0.013 0.000 0.842 10 D CB -0.066 40.728 40.800 -0.010 0.000 0.957 10 D HN 0.628 nan 8.370 nan 0.000 0.484 11 E N 0.476 120.667 120.200 -0.015 0.000 2.204 11 E HA -0.179 4.166 4.350 -0.010 0.000 0.194 11 E C 1.746 178.333 176.600 -0.023 0.000 0.989 11 E CA 0.663 57.053 56.400 -0.016 0.000 0.824 11 E CB 0.169 29.860 29.700 -0.016 0.000 0.756 11 E HN 0.149 nan 8.360 nan 0.000 0.477 12 E N 0.975 121.159 120.200 -0.028 0.000 2.122 12 E HA -0.080 4.265 4.350 -0.010 0.000 0.190 12 E C 1.634 178.201 176.600 -0.054 0.000 0.977 12 E CA 0.854 57.230 56.400 -0.040 0.000 0.820 12 E CB 0.212 29.889 29.700 -0.038 0.000 0.770 12 E HN 0.011 nan 8.360 nan 0.000 0.462 13 K N -0.199 120.176 120.400 -0.042 0.000 2.063 13 K HA -0.136 4.178 4.320 -0.010 0.000 0.208 13 K C 2.111 178.682 176.600 -0.048 0.000 1.048 13 K CA 1.352 57.612 56.287 -0.045 0.000 0.928 13 K CB -0.319 32.167 32.500 -0.024 0.000 0.713 13 K HN 0.090 nan 8.250 nan 0.000 0.442 14 V N 1.394 121.292 119.914 -0.027 0.000 2.358 14 V HA -0.211 3.904 4.120 -0.010 0.000 0.246 14 V C 2.336 178.421 176.094 -0.016 0.000 1.047 14 V CA 1.525 63.821 62.300 -0.007 0.000 1.035 14 V CB -0.310 31.517 31.823 0.008 0.000 0.658 14 V HN 0.278 nan 8.190 nan 0.000 0.452 15 R N -0.483 119.997 120.500 -0.034 0.000 2.127 15 R HA -0.124 4.210 4.340 -0.010 0.000 0.238 15 R C 2.135 178.371 176.300 -0.106 0.000 1.134 15 R CA 2.110 58.184 56.100 -0.043 0.000 0.975 15 R CB -0.278 29.996 30.300 -0.043 0.000 0.865 15 R HN 0.579 nan 8.270 nan 0.000 0.447 16 I N 0.022 120.483 120.570 -0.182 0.000 2.277 16 I HA -0.141 4.023 4.170 -0.010 0.000 0.243 16 I C 2.539 178.364 176.117 -0.487 0.000 1.094 16 I CA 0.864 61.920 61.300 -0.406 0.000 1.393 16 I CB -0.394 37.364 38.000 -0.404 0.000 1.078 16 I HN 0.209 nan 8.210 nan 0.000 0.417 17 A N 1.100 123.799 122.820 -0.201 0.000 1.903 17 A HA -0.293 4.021 4.320 -0.010 0.000 0.219 17 A C 2.505 180.118 177.584 0.049 0.000 1.191 17 A CA 2.393 54.419 52.037 -0.019 0.000 0.638 17 A CB -0.957 18.065 19.000 0.037 0.000 0.823 17 A HN 0.459 nan 8.150 nan 0.000 0.451 18 A N -0.563 122.281 122.820 0.040 0.000 1.930 18 A HA -0.135 4.179 4.320 -0.010 0.000 0.217 18 A C 2.127 179.784 177.584 0.122 0.000 1.175 18 A CA 2.002 54.109 52.037 0.116 0.000 0.627 18 A CB -0.436 18.631 19.000 0.113 0.000 0.815 18 A HN 0.607 nan 8.150 nan 0.000 0.443 19 K N -0.967 119.452 120.400 0.032 0.000 2.057 19 K HA -0.104 4.210 4.320 -0.010 0.000 0.207 19 K C 1.728 178.478 176.600 0.249 0.000 1.049 19 K CA 1.537 57.878 56.287 0.090 0.000 0.931 19 K CB -0.361 32.082 32.500 -0.096 0.000 0.714 19 K HN 0.526 nan 8.250 nan 0.000 0.440 20 F N 0.680 120.681 119.950 0.085 0.000 2.102 20 F HA -0.183 4.339 4.527 -0.010 0.000 0.298 20 F C 2.257 178.090 175.800 0.055 0.000 1.105 20 F CA 0.528 58.558 58.000 0.049 0.000 1.239 20 F CB -0.110 38.886 39.000 -0.007 0.000 0.991 20 F HN -0.012 nan 8.300 nan 0.000 0.474 21 I N -0.174 120.531 120.570 0.225 0.000 2.226 21 I HA -0.292 3.873 4.170 -0.010 0.000 0.245 21 I C 2.268 178.424 176.117 0.066 0.000 1.100 21 I CA 1.398 62.711 61.300 0.021 0.000 1.374 21 I CB -0.518 37.506 38.000 0.040 0.000 1.057 21 I HN 0.067 nan 8.210 nan 0.000 0.413 22 T N -1.183 113.503 114.554 0.219 0.000 2.929 22 T HA -0.202 4.143 4.350 -0.010 0.000 0.271 22 T C 1.168 175.973 174.700 0.175 0.000 1.085 22 T CA 1.353 63.611 62.100 0.263 0.000 1.125 22 T CB -0.333 68.654 68.868 0.198 0.000 0.874 22 T HN 0.393 nan 8.240 nan 0.000 0.494 23 H N 0.055 119.244 119.070 0.199 0.000 2.520 23 H HA 0.604 5.155 4.556 -0.009 0.000 0.284 23 H C 0.738 176.147 175.328 0.134 0.000 1.037 23 H CA -0.372 55.772 56.048 0.160 0.000 1.168 23 H CB -0.034 29.804 29.762 0.128 0.000 1.497 23 H HN 0.260 nan 8.280 nan 0.000 0.547 24 A N 2.082 125.028 122.820 0.209 0.000 2.546 24 A HA 0.168 4.483 4.320 -0.010 0.000 0.243 24 A C -2.045 175.672 177.584 0.222 0.000 1.063 24 A CA -0.952 51.156 52.037 0.119 0.000 0.757 24 A CB -0.038 18.930 19.000 -0.054 0.000 0.991 24 A HN 0.125 nan 8.150 nan 0.000 0.503 25 P HA 0.201 nan 4.420 nan 0.000 0.269 25 P C -2.576 174.831 177.300 0.178 0.000 1.215 25 P CA -1.218 61.963 63.100 0.136 0.000 0.780 25 P CB -0.200 31.551 31.700 0.084 0.000 0.898 26 P HA -0.002 nan 4.420 nan 0.000 0.267 26 P C 0.798 177.985 177.300 -0.189 0.000 1.205 26 P CA 0.964 64.175 63.100 0.184 0.000 0.765 26 P CB 0.070 31.993 31.700 0.372 0.000 0.828 27 G N 3.023 111.420 108.800 -0.672 0.000 2.157 27 G HA2 -0.248 3.707 3.960 -0.010 0.000 0.248 27 G HA3 -0.248 3.707 3.960 -0.010 0.000 0.248 27 G C 0.384 175.010 174.900 -0.457 0.000 0.979 27 G CA 0.067 44.352 45.100 -1.359 0.000 0.650 27 G HN 0.590 nan 8.290 nan 0.000 0.529 28 E N -1.410 118.694 120.200 -0.161 0.000 2.759 28 E HA 0.308 4.652 4.350 -0.010 0.000 0.220 28 E C 1.290 177.864 176.600 -0.043 0.000 0.974 28 E CA -0.641 55.719 56.400 -0.067 0.000 1.148 28 E CB 0.258 29.946 29.700 -0.020 0.000 1.059 28 E HN 0.326 nan 8.360 nan 0.000 0.493 29 F N 2.516 122.357 119.950 -0.182 0.000 2.091 29 F HA -0.277 4.245 4.527 -0.009 0.000 0.299 29 F C 1.739 177.441 175.800 -0.163 0.000 1.103 29 F CA 1.817 59.639 58.000 -0.296 0.000 1.228 29 F CB 0.089 38.812 39.000 -0.463 0.000 0.984 29 F HN 0.020 nan 8.300 nan 0.000 0.477 30 N N 0.619 119.360 118.700 0.068 0.000 2.104 30 N HA -0.181 4.553 4.740 -0.010 0.000 0.190 30 N C 1.654 177.175 175.510 0.018 0.000 1.024 30 N CA 1.798 54.905 53.050 0.094 0.000 0.853 30 N CB -0.583 37.975 38.487 0.120 0.000 1.008 30 N HN 0.378 nan 8.380 nan 0.000 0.424 31 E N 0.279 120.457 120.200 -0.037 0.000 2.051 31 E HA -0.049 4.295 4.350 -0.010 0.000 0.192 31 E C 2.123 178.653 176.600 -0.116 0.000 0.991 31 E CA 0.515 56.878 56.400 -0.061 0.000 0.799 31 E CB -0.356 29.308 29.700 -0.061 0.000 0.748 31 E HN 0.060 nan 8.360 nan 0.000 0.449 32 V N 0.688 120.497 119.914 -0.176 0.000 2.358 32 V HA -0.211 3.903 4.120 -0.010 0.000 0.246 32 V C 1.948 177.909 176.094 -0.222 0.000 1.047 32 V CA 1.650 63.822 62.300 -0.213 0.000 1.035 32 V CB -0.500 31.179 31.823 -0.240 0.000 0.658 32 V HN 0.229 nan 8.190 nan 0.000 0.452 33 F N 2.276 121.925 119.950 -0.503 0.000 2.065 33 F HA -0.242 4.280 4.527 -0.009 0.000 0.298 33 F C 2.297 178.002 175.800 -0.158 0.000 1.112 33 F CA 2.167 59.925 58.000 -0.402 0.000 1.212 33 F CB -0.606 38.079 39.000 -0.525 0.000 0.975 33 F HN 0.205 nan 8.300 nan 0.000 0.476 34 N N 0.905 119.465 118.700 -0.233 0.000 2.094 34 N HA -0.196 4.538 4.740 -0.010 0.000 0.191 34 N C 1.521 176.884 175.510 -0.244 0.000 1.023 34 N CA 1.696 54.589 53.050 -0.262 0.000 0.857 34 N CB -0.786 37.649 38.487 -0.087 0.000 1.013 34 N HN 0.395 nan 8.380 nan 0.000 0.426 35 D N 0.229 120.517 120.400 -0.188 0.000 2.084 35 D HA -0.065 4.570 4.640 -0.010 0.000 0.194 35 D C 2.037 178.246 176.300 -0.151 0.000 0.990 35 D CA 0.679 54.587 54.000 -0.153 0.000 0.826 35 D CB -0.386 40.326 40.800 -0.148 0.000 0.971 35 D HN 0.018 nan 8.370 nan 0.000 0.453 36 V N 1.244 121.063 119.914 -0.158 0.000 2.626 36 V HA -0.183 3.931 4.120 -0.010 0.000 0.252 36 V C 2.498 178.505 176.094 -0.146 0.000 1.067 36 V CA 1.285 63.534 62.300 -0.085 0.000 1.081 36 V CB -0.423 31.396 31.823 -0.006 0.000 0.686 36 V HN 0.165 nan 8.190 nan 0.000 0.468 37 R N 0.285 120.598 120.500 -0.311 0.000 2.061 37 R HA -0.083 4.251 4.340 -0.010 0.000 0.230 37 R C 2.267 178.460 176.300 -0.179 0.000 1.140 37 R CA 1.592 57.496 56.100 -0.325 0.000 0.940 37 R CB -0.350 29.604 30.300 -0.576 0.000 0.839 37 R HN 0.430 nan 8.270 nan 0.000 0.429 38 L N 1.067 122.192 121.223 -0.164 0.000 2.265 38 L HA -0.148 4.186 4.340 -0.010 0.000 0.215 38 L C 2.266 179.093 176.870 -0.070 0.000 1.117 38 L CA 0.733 55.511 54.840 -0.102 0.000 0.782 38 L CB -0.148 41.855 42.059 -0.092 0.000 0.914 38 L HN 0.304 nan 8.230 nan 0.000 0.441 39 L N -1.422 119.761 121.223 -0.066 0.000 2.130 39 L HA -0.132 4.202 4.340 -0.010 0.000 0.200 39 L C 2.337 179.197 176.870 -0.017 0.000 1.075 39 L CA 0.458 55.279 54.840 -0.032 0.000 0.768 39 L CB -0.331 41.721 42.059 -0.012 0.000 0.933 39 L HN 0.145 nan 8.230 nan 0.000 0.451 40 L N 0.623 121.836 121.223 -0.017 0.000 2.131 40 L HA -0.156 4.178 4.340 -0.010 0.000 0.210 40 L C 1.067 177.926 176.870 -0.020 0.000 1.092 40 L CA 1.076 55.910 54.840 -0.010 0.000 0.759 40 L CB -0.617 41.438 42.059 -0.008 0.000 0.903 40 L HN 0.412 nan 8.230 nan 0.000 0.435 41 N N 1.235 119.915 118.700 -0.034 0.000 2.707 41 N HA -0.293 4.441 4.740 -0.010 0.000 0.253 41 N C -0.541 174.956 175.510 -0.022 0.000 0.998 41 N CA 0.946 53.977 53.050 -0.032 0.000 0.751 41 N CB -1.538 36.933 38.487 -0.027 0.000 0.920 41 N HN 0.609 nan 8.380 nan 0.000 0.539 42 N N 0.331 119.018 118.700 -0.021 0.000 2.697 42 N HA 0.184 4.918 4.740 -0.010 0.000 0.253 42 N C -0.207 175.297 175.510 -0.009 0.000 1.604 42 N CA -0.433 52.610 53.050 -0.012 0.000 0.772 42 N CB 0.407 38.889 38.487 -0.008 0.000 1.267 42 N HN -0.005 nan 8.380 nan 0.000 0.510 43 D N 0.259 120.652 120.400 -0.012 0.000 2.280 43 D HA -0.152 4.482 4.640 -0.010 0.000 0.206 43 D C 1.174 177.479 176.300 0.007 0.000 0.988 43 D CA 1.241 55.239 54.000 -0.002 0.000 0.886 43 D CB 0.283 41.083 40.800 -0.001 0.000 0.914 43 D HN 0.517 nan 8.370 nan 0.000 0.473 44 N N -0.690 118.012 118.700 0.003 0.000 2.135 44 N HA -0.046 4.688 4.740 -0.010 0.000 0.186 44 N C 1.453 176.967 175.510 0.006 0.000 1.027 44 N CA 0.313 53.365 53.050 0.004 0.000 0.849 44 N CB -0.136 38.351 38.487 0.001 0.000 1.002 44 N HN 0.020 nan 8.380 nan 0.000 0.425 45 L N 0.347 121.574 121.223 0.006 0.000 2.141 45 L HA 0.017 4.351 4.340 -0.010 0.000 0.209 45 L C 1.785 178.668 176.870 0.021 0.000 1.094 45 L CA 0.942 55.787 54.840 0.010 0.000 0.763 45 L CB -0.688 41.375 42.059 0.006 0.000 0.908 45 L HN 0.207 nan 8.230 nan 0.000 0.437 46 L N 0.001 121.240 121.223 0.027 0.000 1.990 46 L HA -0.257 4.077 4.340 -0.010 0.000 0.213 46 L C 2.779 179.678 176.870 0.048 0.000 1.072 46 L CA 2.100 56.973 54.840 0.055 0.000 0.755 46 L CB -0.757 41.337 42.059 0.058 0.000 0.889 46 L HN 0.356 nan 8.230 nan 0.000 0.432 47 R N -1.092 119.419 120.500 0.019 0.000 2.152 47 R HA -0.141 4.193 4.340 -0.010 0.000 0.232 47 R C 1.981 178.278 176.300 -0.005 0.000 1.117 47 R CA 1.180 57.271 56.100 -0.015 0.000 0.981 47 R CB -0.058 30.234 30.300 -0.014 0.000 0.870 47 R HN 0.437 nan 8.270 nan 0.000 0.451 48 E N -0.445 119.761 120.200 0.010 0.000 2.005 48 E HA -0.072 4.272 4.350 -0.010 0.000 0.191 48 E C 1.767 178.382 176.600 0.025 0.000 0.987 48 E CA 1.638 58.045 56.400 0.012 0.000 0.814 48 E CB -0.365 29.341 29.700 0.009 0.000 0.772 48 E HN 0.542 nan 8.360 nan 0.000 0.453 49 G N -0.275 108.545 108.800 0.034 0.000 2.986 49 G HA2 0.210 4.164 3.960 -0.010 0.000 0.213 49 G HA3 0.210 4.164 3.960 -0.010 0.000 0.213 49 G C 0.862 175.815 174.900 0.089 0.000 1.156 49 G CA 0.471 45.599 45.100 0.046 0.000 0.763 49 G HN 0.247 nan 8.290 nan 0.000 0.547 50 A N 0.261 123.143 122.820 0.102 0.000 2.827 50 A HA 0.768 5.082 4.320 -0.010 0.000 0.300 50 A C 1.482 179.166 177.584 0.168 0.000 1.237 50 A CA 0.659 52.798 52.037 0.171 0.000 0.964 50 A CB 0.016 19.138 19.000 0.203 0.000 1.143 50 A HN 0.399 nan 8.150 nan 0.000 0.554 51 A N -1.316 121.573 122.820 0.115 0.000 2.108 51 A HA 0.098 4.412 4.320 -0.010 0.000 0.206 51 A C 1.705 179.380 177.584 0.151 0.000 1.212 51 A CA 0.773 52.849 52.037 0.066 0.000 0.843 51 A CB -0.615 18.392 19.000 0.012 0.000 0.902 51 A HN 0.696 nan 8.150 nan 0.000 0.477 52 H N 0.052 119.166 119.070 0.074 0.000 2.518 52 H HA -0.004 4.547 4.556 -0.009 0.000 0.289 52 H C 1.922 177.311 175.328 0.102 0.000 1.051 52 H CA 1.154 57.239 56.048 0.061 0.000 1.280 52 H CB 0.227 30.016 29.762 0.045 0.000 1.380 52 H HN 0.470 nan 8.280 nan 0.000 0.566 53 A N 0.044 122.977 122.820 0.187 0.000 1.943 53 A HA -0.008 4.306 4.320 -0.010 0.000 0.213 53 A C 1.951 179.705 177.584 0.283 0.000 1.181 53 A CA 0.144 52.310 52.037 0.216 0.000 0.653 53 A CB -0.639 18.539 19.000 0.297 0.000 0.833 53 A HN 0.259 nan 8.150 nan 0.000 0.451 54 F N 0.669 120.670 119.950 0.084 0.000 2.134 54 F HA -0.113 4.408 4.527 -0.010 0.000 0.299 54 F C 2.784 178.545 175.800 -0.064 0.000 1.097 54 F CA 0.926 58.972 58.000 0.076 0.000 1.264 54 F CB -0.660 38.383 39.000 0.073 0.000 1.001 54 F HN 0.260 nan 8.300 nan 0.000 0.479 55 A N -0.887 121.855 122.820 -0.131 0.000 1.898 55 A HA -0.233 4.081 4.320 -0.010 0.000 0.216 55 A C 2.092 179.560 177.584 -0.194 0.000 1.181 55 A CA 1.671 53.346 52.037 -0.603 0.000 0.620 55 A CB -0.831 17.741 19.000 -0.714 0.000 0.819 55 A HN 0.352 nan 8.150 nan 0.000 0.442 56 Q N -1.502 118.199 119.800 -0.165 0.000 2.084 56 Q HA -0.188 4.146 4.340 -0.010 0.000 0.202 56 Q C 1.810 177.790 176.000 -0.033 0.000 0.978 56 Q CA 2.125 57.849 55.803 -0.132 0.000 0.844 56 Q CB -0.606 28.022 28.738 -0.183 0.000 0.898 56 Q HN 0.738 nan 8.270 nan 0.000 0.426 57 Y N 0.536 120.787 120.300 -0.082 0.000 2.128 57 Y HA -0.256 4.288 4.550 -0.010 0.000 0.284 57 Y C 1.659 177.506 175.900 -0.089 0.000 1.154 57 Y CA 2.327 60.380 58.100 -0.078 0.000 1.149 57 Y CB -0.355 38.063 38.460 -0.069 0.000 0.976 57 Y HN 0.293 nan 8.280 nan 0.000 0.505 58 N N -0.660 118.074 118.700 0.056 0.000 2.120 58 N HA -0.206 4.528 4.740 -0.010 0.000 0.188 58 N C 1.751 177.231 175.510 -0.050 0.000 1.024 58 N CA 1.732 54.799 53.050 0.028 0.000 0.852 58 N CB -0.190 38.444 38.487 0.246 0.000 1.003 58 N HN 0.397 nan 8.380 nan 0.000 0.424 59 M N -0.133 119.453 119.600 -0.023 0.000 2.200 59 M HA -0.091 4.383 4.480 -0.010 0.000 0.265 59 M C 1.523 177.846 176.300 0.040 0.000 1.066 59 M CA 1.113 56.426 55.300 0.021 0.000 1.127 59 M CB -0.125 32.506 32.600 0.052 0.000 1.379 59 M HN 0.081 nan 8.290 nan 0.000 0.420 60 D N 0.279 120.616 120.400 -0.106 0.000 2.144 60 D HA -0.161 4.473 4.640 -0.010 0.000 0.199 60 D C 1.972 178.078 176.300 -0.323 0.000 0.984 60 D CA 1.159 55.031 54.000 -0.213 0.000 0.834 60 D CB 0.203 40.850 40.800 -0.256 0.000 0.955 60 D HN 0.191 nan 8.370 nan 0.000 0.465 61 Q N -0.475 119.130 119.800 -0.325 0.000 2.444 61 Q HA 0.047 4.381 4.340 -0.010 0.000 0.206 61 Q C 0.269 176.267 176.000 -0.004 0.000 0.948 61 Q CA -0.079 55.551 55.803 -0.288 0.000 0.946 61 Q CB -0.026 28.444 28.738 -0.446 0.000 1.027 61 Q HN 0.546 nan 8.270 nan 0.000 0.513 62 F N 1.541 121.437 119.950 -0.090 0.000 2.969 62 F HA -0.225 4.296 4.527 -0.010 0.000 0.273 62 F C -0.205 175.578 175.800 -0.029 0.000 0.986 62 F CA -0.122 57.862 58.000 -0.026 0.000 0.926 62 F CB -1.820 37.214 39.000 0.057 0.000 0.887 62 F HN -0.101 nan 8.300 nan 0.000 0.816 63 T N 2.203 116.799 114.554 0.070 0.000 2.829 63 T HA 0.146 4.490 4.350 -0.010 0.000 0.293 63 T C -1.964 172.700 174.700 -0.061 0.000 0.970 63 T CA -0.718 61.392 62.100 0.015 0.000 1.168 63 T CB 0.745 69.602 68.868 -0.019 0.000 0.911 63 T HN 0.043 nan 8.240 nan 0.000 0.535 64 P HA 0.473 nan 4.420 nan 0.000 0.284 64 P C -0.846 176.309 177.300 -0.242 0.000 1.253 64 P CA -0.538 62.434 63.100 -0.213 0.000 0.800 64 P CB 1.092 32.572 31.700 -0.367 0.000 0.961 65 V N 2.595 122.327 119.914 -0.303 0.000 2.841 65 V HA 0.526 4.640 4.120 -0.010 0.000 0.310 65 V C -0.962 174.974 176.094 -0.263 0.000 1.090 65 V CA -1.093 61.079 62.300 -0.213 0.000 0.930 65 V CB 2.396 34.145 31.823 -0.124 0.000 1.014 65 V HN 0.350 nan 8.190 nan 0.000 0.425 66 K N 5.842 126.136 120.400 -0.177 0.000 2.248 66 K HA 0.588 4.903 4.320 -0.010 0.000 0.281 66 K C -0.921 175.600 176.600 -0.132 0.000 1.054 66 K CA -0.112 56.089 56.287 -0.143 0.000 0.903 66 K CB 0.668 33.121 32.500 -0.078 0.000 1.077 66 K HN 0.639 nan 8.250 nan 0.000 0.474 67 I N 3.793 124.277 120.570 -0.144 0.000 2.331 67 I HA 0.165 4.329 4.170 -0.010 0.000 0.292 67 I C 0.305 176.465 176.117 0.071 0.000 0.998 67 I CA -0.778 60.464 61.300 -0.097 0.000 1.267 67 I CB 1.416 39.269 38.000 -0.245 0.000 1.386 67 I HN 0.580 nan 8.210 nan 0.000 0.476 68 E N 4.427 124.656 120.200 0.049 0.000 2.652 68 E HA 0.082 4.426 4.350 -0.010 0.000 0.255 68 E C 1.095 177.713 176.600 0.029 0.000 0.952 68 E CA 1.269 57.691 56.400 0.036 0.000 0.947 68 E CB 0.260 29.973 29.700 0.021 0.000 0.912 68 E HN 0.960 nan 8.360 nan 0.000 0.489 69 G N 2.883 111.637 108.800 -0.076 0.000 2.217 69 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.246 69 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.246 69 G C -0.530 174.056 174.900 -0.523 0.000 0.990 69 G CA -0.163 44.760 45.100 -0.295 0.000 0.627 69 G HN 0.486 nan 8.290 nan 0.000 0.522 70 Y N 0.909 121.186 120.300 -0.038 0.000 2.350 70 Y HA 0.505 5.050 4.550 -0.009 0.000 0.338 70 Y C 0.901 176.780 175.900 -0.034 0.000 0.961 70 Y CA -0.884 57.194 58.100 -0.037 0.000 1.100 70 Y CB 1.607 40.035 38.460 -0.053 0.000 1.179 70 Y HN -0.052 nan 8.280 nan 0.000 0.454 71 D N 1.030 121.489 120.400 0.098 0.000 2.123 71 D HA -0.146 4.488 4.640 -0.010 0.000 0.196 71 D C 0.410 176.754 176.300 0.075 0.000 0.992 71 D CA 1.574 55.611 54.000 0.062 0.000 0.833 71 D CB 0.226 41.055 40.800 0.049 0.000 0.954 71 D HN 0.641 nan 8.370 nan 0.000 0.455 72 D N 0.297 120.747 120.400 0.085 0.000 2.315 72 D HA 0.192 4.826 4.640 -0.010 0.000 0.275 72 D C 0.669 176.984 176.300 0.024 0.000 1.218 72 D CA 0.056 54.107 54.000 0.086 0.000 1.040 72 D CB 0.489 41.335 40.800 0.076 0.000 1.123 72 D HN 0.007 nan 8.370 nan 0.000 0.541 73 Q N -0.505 119.281 119.800 -0.024 0.000 2.456 73 Q HA 0.590 4.924 4.340 -0.010 0.000 0.283 73 Q C -1.290 174.598 176.000 -0.187 0.000 1.084 73 Q CA -0.814 54.845 55.803 -0.241 0.000 0.801 73 Q CB 3.126 31.447 28.738 -0.695 0.000 1.434 73 Q HN 0.158 nan 8.270 nan 0.000 0.419 74 V N 1.582 121.355 119.914 -0.236 0.000 2.815 74 V HA 0.536 4.650 4.120 -0.010 0.000 0.314 74 V C -1.171 174.820 176.094 -0.171 0.000 1.064 74 V CA -0.775 61.431 62.300 -0.158 0.000 0.952 74 V CB 1.778 33.530 31.823 -0.118 0.000 1.020 74 V HN 0.591 nan 8.190 nan 0.000 0.439 75 L N 5.514 126.669 121.223 -0.114 0.000 2.312 75 L HA 0.476 4.810 4.340 -0.010 0.000 0.281 75 L C -0.410 176.360 176.870 -0.167 0.000 1.070 75 L CA -0.754 54.010 54.840 -0.127 0.000 0.805 75 L CB 1.415 43.400 42.059 -0.123 0.000 1.174 75 L HN 0.420 nan 8.230 nan 0.000 0.434 76 I N 2.931 123.314 120.570 -0.313 0.000 2.379 76 I HA 0.184 4.348 4.170 -0.010 0.000 0.290 76 I C 0.655 176.613 176.117 -0.264 0.000 1.063 76 I CA 0.409 61.369 61.300 -0.567 0.000 1.351 76 I CB 0.392 37.867 38.000 -0.876 0.000 1.410 76 I HN 0.683 nan 8.210 nan 0.000 0.505 77 T N 1.876 116.350 114.554 -0.133 0.000 2.841 77 T HA 0.368 4.712 4.350 -0.010 0.000 0.296 77 T C 0.832 175.569 174.700 0.061 0.000 1.166 77 T CA -0.693 61.409 62.100 0.003 0.000 1.007 77 T CB 1.853 70.668 68.868 -0.089 0.000 1.253 77 T HN 0.647 nan 8.240 nan 0.000 0.511 78 E N -0.058 120.073 120.200 -0.115 0.000 2.268 78 E HA -0.191 4.154 4.350 -0.010 0.000 0.195 78 E C 1.150 177.560 176.600 -0.316 0.000 0.995 78 E CA 0.921 57.211 56.400 -0.184 0.000 0.836 78 E CB -0.417 29.114 29.700 -0.282 0.000 0.763 78 E HN 0.730 nan 8.360 nan 0.000 0.491 79 H N 0.439 119.365 119.070 -0.241 0.000 2.462 79 H HA 0.064 4.614 4.556 -0.010 0.000 0.292 79 H C 1.985 176.923 175.328 -0.649 0.000 1.049 79 H CA 1.339 57.045 56.048 -0.571 0.000 1.334 79 H CB 0.144 29.305 29.762 -1.003 0.000 1.404 79 H HN 0.422 nan 8.280 nan 0.000 0.544 80 G N 0.236 108.890 108.800 -0.243 0.000 3.126 80 G HA2 -0.096 3.859 3.960 -0.010 0.000 0.224 80 G HA3 -0.096 3.859 3.960 -0.010 0.000 0.224 80 G C 0.130 175.082 174.900 0.086 0.000 1.142 80 G CA -0.235 44.942 45.100 0.127 0.000 0.759 80 G HN 0.123 nan 8.290 nan 0.000 0.550 81 D N 0.945 121.304 120.400 -0.068 0.000 2.368 81 D HA 0.069 4.703 4.640 -0.010 0.000 0.268 81 D C 1.288 177.375 176.300 -0.354 0.000 1.298 81 D CA 0.012 53.719 54.000 -0.488 0.000 0.938 81 D CB 0.641 41.278 40.800 -0.272 0.000 1.101 81 D HN 0.094 nan 8.370 nan 0.000 0.509 82 L N 2.967 123.938 121.223 -0.421 0.000 2.592 82 L HA 0.267 4.601 4.340 -0.010 0.000 0.227 82 L C 1.429 178.174 176.870 -0.209 0.000 1.127 82 L CA 0.190 54.887 54.840 -0.239 0.000 0.884 82 L CB -0.499 41.445 42.059 -0.193 0.000 1.065 82 L HN 0.637 nan 8.230 nan 0.000 0.457 83 G N 0.261 108.902 108.800 -0.266 0.000 2.795 83 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.664 83 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.664 83 G C 0.196 175.003 174.900 -0.156 0.000 1.381 83 G CA -0.246 44.749 45.100 -0.175 0.000 0.853 83 G HN 0.334 nan 8.290 nan 0.000 0.545 84 N N -0.822 117.825 118.700 -0.088 0.000 2.725 84 N HA 0.049 4.784 4.740 -0.010 0.000 0.249 84 N C 1.889 177.369 175.510 -0.051 0.000 1.103 84 N CA 3.073 56.091 53.050 -0.053 0.000 0.707 84 N CB -1.091 37.367 38.487 -0.048 0.000 1.043 84 N HN 2.714 nan 8.380 nan 0.000 0.553 85 G N -1.405 107.363 108.800 -0.053 0.000 2.189 85 G HA2 -0.374 3.581 3.960 -0.010 0.000 0.267 85 G HA3 -0.374 3.581 3.960 -0.010 0.000 0.267 85 G C 0.221 175.078 174.900 -0.071 0.000 0.975 85 G CA 0.812 45.913 45.100 0.002 0.000 0.644 85 G HN 0.657 nan 8.290 nan 0.000 0.537 86 R N -0.919 119.452 120.500 -0.214 0.000 2.486 86 R HA 0.691 5.026 4.340 -0.010 0.000 0.286 86 R C -0.703 175.248 176.300 -0.582 0.000 0.999 86 R CA -0.482 55.458 56.100 -0.267 0.000 0.993 86 R CB 0.769 30.961 30.300 -0.179 0.000 1.084 86 R HN 0.097 nan 8.270 nan 0.000 0.487 87 F N 1.222 120.827 119.950 -0.575 0.000 2.561 87 F HA 0.357 4.879 4.527 -0.009 0.000 0.321 87 F C -0.168 175.255 175.800 -0.629 0.000 1.065 87 F CA -1.114 56.501 58.000 -0.641 0.000 0.934 87 F CB 1.420 39.951 39.000 -0.781 0.000 1.215 87 F HN 0.214 nan 8.300 nan 0.000 0.471 88 L N 2.584 123.789 121.223 -0.030 0.000 2.312 88 L HA 0.405 4.739 4.340 -0.010 0.000 0.281 88 L C -0.614 176.399 176.870 0.237 0.000 1.070 88 L CA -0.079 54.816 54.840 0.090 0.000 0.805 88 L CB 0.749 42.898 42.059 0.149 0.000 1.174 88 L HN 0.501 nan 8.230 nan 0.000 0.434 89 D N 6.608 127.154 120.400 0.244 0.000 2.473 89 D HA 0.343 4.977 4.640 -0.010 0.000 0.226 89 D C -2.000 174.317 176.300 0.029 0.000 1.089 89 D CA -2.239 51.849 54.000 0.148 0.000 0.883 89 D CB 1.592 42.447 40.800 0.092 0.000 1.029 89 D HN 0.356 nan 8.370 nan 0.000 0.517 90 P HA -0.091 nan 4.420 nan 0.000 0.221 90 P C 1.402 178.683 177.300 -0.031 0.000 1.150 90 P CA 0.439 63.528 63.100 -0.019 0.000 0.800 90 P CB 0.555 32.206 31.700 -0.081 0.000 0.787 91 R N 0.285 120.750 120.500 -0.057 0.000 2.075 91 R HA -0.012 4.322 4.340 -0.010 0.000 0.232 91 R C 1.641 177.933 176.300 -0.014 0.000 1.126 91 R CA 1.256 57.335 56.100 -0.034 0.000 0.963 91 R CB -0.300 29.975 30.300 -0.040 0.000 0.858 91 R HN 0.064 nan 8.270 nan 0.000 0.435 92 N N 0.728 119.399 118.700 -0.048 0.000 2.280 92 N HA 0.006 4.740 4.740 -0.010 0.000 0.192 92 N C -0.483 175.015 175.510 -0.021 0.000 1.109 92 N CA 0.289 53.310 53.050 -0.049 0.000 0.855 92 N CB 0.573 38.900 38.487 -0.267 0.000 0.974 92 N HN 0.147 nan 8.380 nan 0.000 0.482 93 K N 0.666 121.061 120.400 -0.007 0.000 3.125 93 K HA -0.164 4.150 4.320 -0.010 0.000 0.268 93 K C -0.350 176.265 176.600 0.025 0.000 1.078 93 K CA 0.484 56.785 56.287 0.023 0.000 0.775 93 K CB -1.891 30.634 32.500 0.041 0.000 1.253 93 K HN 0.453 nan 8.250 nan 0.000 0.486 94 I N -3.288 117.286 120.570 0.007 0.000 2.934 94 I HA 0.624 4.788 4.170 -0.010 0.000 0.306 94 I C 0.131 176.314 176.117 0.109 0.000 1.110 94 I CA -0.880 60.443 61.300 0.039 0.000 1.019 94 I CB 2.422 40.405 38.000 -0.029 0.000 1.227 94 I HN 0.055 nan 8.210 nan 0.000 0.434 95 S N 3.261 119.031 115.700 0.117 0.000 2.664 95 S HA 0.894 5.359 4.470 -0.010 0.000 0.304 95 S C -0.726 174.004 174.600 0.216 0.000 1.099 95 S CA -0.530 57.724 58.200 0.090 0.000 1.003 95 S CB 1.634 64.836 63.200 0.004 0.000 1.092 95 S HN 0.861 nan 8.310 nan 0.000 0.525 96 F N -1.347 118.647 119.950 0.073 0.000 2.654 96 F HA 0.630 5.153 4.527 -0.007 0.000 0.308 96 F C -0.765 175.121 175.800 0.143 0.000 1.108 96 F CA -1.248 56.807 58.000 0.093 0.000 0.957 96 F CB 1.314 40.365 39.000 0.084 0.000 1.309 96 F HN 0.698 nan 8.300 nan 0.000 0.446 97 K N 2.444 122.996 120.400 0.254 0.000 2.298 97 K HA 0.357 4.672 4.320 -0.010 0.000 0.280 97 K C -2.131 174.698 176.600 0.382 0.000 1.032 97 K CA -0.108 56.295 56.287 0.193 0.000 0.958 97 K CB 0.969 33.544 32.500 0.125 0.000 0.978 97 K HN 0.846 nan 8.250 nan 0.000 0.472 98 F N 3.402 123.428 119.950 0.126 0.000 2.493 98 F HA 0.174 4.694 4.527 -0.010 0.000 0.329 98 F C -0.357 175.362 175.800 -0.135 0.000 1.126 98 F CA -0.892 57.149 58.000 0.068 0.000 0.937 98 F CB 1.364 40.396 39.000 0.053 0.000 1.146 98 F HN 0.536 nan 8.300 nan 0.000 0.442 99 D N 5.311 125.255 120.400 -0.760 0.000 2.428 99 D HA 0.096 4.730 4.640 -0.010 0.000 0.221 99 D C 1.046 176.892 176.300 -0.757 0.000 1.123 99 D CA 0.077 53.750 54.000 -0.546 0.000 0.869 99 D CB 0.360 40.969 40.800 -0.317 0.000 1.032 99 D HN 0.657 nan 8.370 nan 0.000 0.506 100 H N 2.924 121.850 119.070 -0.241 0.000 2.421 100 H HA -0.120 4.431 4.556 -0.009 0.000 0.298 100 H C 1.629 176.990 175.328 0.056 0.000 1.087 100 H CA 0.619 56.651 56.048 -0.028 0.000 1.330 100 H CB 0.442 30.345 29.762 0.235 0.000 1.388 100 H HN 0.375 nan 8.280 nan 0.000 0.526 101 L N 1.024 122.331 121.223 0.141 0.000 1.961 101 L HA -0.138 4.196 4.340 -0.010 0.000 0.209 101 L C 2.587 179.467 176.870 0.016 0.000 1.075 101 L CA 1.546 56.472 54.840 0.143 0.000 0.749 101 L CB -0.191 41.832 42.059 -0.060 0.000 0.890 101 L HN 0.019 nan 8.230 nan 0.000 0.433 102 R N -0.254 120.195 120.500 -0.085 0.000 2.237 102 R HA -0.076 4.258 4.340 -0.010 0.000 0.219 102 R C 0.267 176.483 176.300 -0.139 0.000 1.080 102 R CA 0.500 56.544 56.100 -0.092 0.000 0.995 102 R CB -0.247 29.994 30.300 -0.099 0.000 0.875 102 R HN 0.254 nan 8.270 nan 0.000 0.462 103 K N 0.887 121.111 120.400 -0.294 0.000 3.150 103 K HA -0.190 4.125 4.320 -0.010 0.000 0.267 103 K C -1.046 175.411 176.600 -0.239 0.000 1.028 103 K CA 0.716 56.813 56.287 -0.317 0.000 0.753 103 K CB -1.114 31.407 32.500 0.036 0.000 1.288 103 K HN 0.344 nan 8.250 nan 0.000 0.473 104 E N -0.189 119.739 120.200 -0.452 0.000 2.222 104 E HA 0.566 4.910 4.350 -0.010 0.000 0.267 104 E C -0.620 175.934 176.600 -0.076 0.000 0.884 104 E CA -0.487 55.824 56.400 -0.148 0.000 0.764 104 E CB 1.704 31.345 29.700 -0.098 0.000 1.169 104 E HN 0.351 nan 8.360 nan 0.000 0.413 105 A N 2.223 125.140 122.820 0.162 0.000 2.316 105 A HA 0.708 5.022 4.320 -0.010 0.000 0.284 105 A C -0.247 177.420 177.584 0.138 0.000 1.115 105 A CA -0.131 52.062 52.037 0.261 0.000 0.812 105 A CB 0.605 19.598 19.000 -0.012 0.000 1.064 105 A HN 0.613 nan 8.150 nan 0.000 0.489 106 S N 0.155 115.979 115.700 0.205 0.000 2.672 106 S HA 0.511 4.975 4.470 -0.010 0.000 0.271 106 S C -0.571 174.136 174.600 0.178 0.000 1.171 106 S CA 0.136 58.419 58.200 0.139 0.000 0.817 106 S CB 0.820 64.071 63.200 0.084 0.000 1.150 106 S HN 1.512 nan 8.310 nan 0.000 0.478 107 D N 1.210 121.686 120.400 0.127 0.000 2.735 107 D HA -0.081 4.553 4.640 -0.010 0.000 0.235 107 D C -2.322 174.072 176.300 0.157 0.000 1.175 107 D CA 0.601 54.673 54.000 0.120 0.000 0.683 107 D CB -0.669 40.188 40.800 0.095 0.000 1.008 107 D HN 0.466 nan 8.370 nan 0.000 0.416 108 P HA 0.133 nan 4.420 nan 0.000 0.271 108 P C -0.511 176.876 177.300 0.145 0.000 1.216 108 P CA 0.216 63.428 63.100 0.187 0.000 0.771 108 P CB 0.900 32.716 31.700 0.193 0.000 0.864 109 Q N 2.705 122.583 119.800 0.129 0.000 2.359 109 Q HA 0.448 4.782 4.340 -0.010 0.000 0.274 109 Q C -2.630 173.421 176.000 0.086 0.000 1.074 109 Q CA -2.214 53.646 55.803 0.096 0.000 0.810 109 Q CB 1.931 30.713 28.738 0.073 0.000 1.342 109 Q HN 0.289 nan 8.270 nan 0.000 0.427 110 P HA 0.111 nan 4.420 nan 0.000 0.271 110 P C -0.614 176.718 177.300 0.053 0.000 1.216 110 P CA 0.097 63.238 63.100 0.069 0.000 0.776 110 P CB 0.715 32.455 31.700 0.066 0.000 0.881 111 E N 1.880 122.110 120.200 0.049 0.000 2.373 111 E HA 0.119 4.463 4.350 -0.010 0.000 0.251 111 E C -1.209 175.415 176.600 0.040 0.000 0.923 111 E CA -0.296 56.129 56.400 0.041 0.000 0.798 111 E CB 1.251 30.975 29.700 0.040 0.000 1.303 111 E HN 0.308 nan 8.360 nan 0.000 0.412 112 D N 2.616 123.038 120.400 0.036 0.000 2.524 112 D HA 0.098 4.732 4.640 -0.010 0.000 0.222 112 D C -0.546 175.775 176.300 0.035 0.000 1.142 112 D CA -0.192 53.830 54.000 0.036 0.000 0.973 112 D CB 0.306 41.126 40.800 0.034 0.000 1.025 112 D HN 0.101 nan 8.370 nan 0.000 0.519 113 T N 2.370 116.948 114.554 0.040 0.000 2.908 113 T HA -0.030 4.314 4.350 -0.010 0.000 0.301 113 T C 0.525 175.249 174.700 0.040 0.000 1.019 113 T CA -0.146 61.978 62.100 0.041 0.000 1.152 113 T CB 0.397 69.297 68.868 0.054 0.000 0.966 113 T HN 0.212 nan 8.240 nan 0.000 0.540 114 E N 2.390 122.610 120.200 0.034 0.000 2.491 114 E HA 0.055 4.399 4.350 -0.010 0.000 0.250 114 E C 0.963 177.586 176.600 0.038 0.000 1.061 114 E CA 0.096 56.516 56.400 0.032 0.000 0.942 114 E CB 0.262 29.976 29.700 0.024 0.000 0.957 114 E HN 0.649 nan 8.360 nan 0.000 0.480 115 S N 3.317 119.042 115.700 0.041 0.000 2.988 115 S HA -0.098 4.366 4.470 -0.010 0.000 0.237 115 S C 1.631 176.266 174.600 0.059 0.000 0.989 115 S CA 0.432 58.663 58.200 0.051 0.000 1.054 115 S CB -0.398 62.831 63.200 0.049 0.000 0.818 115 S HN 0.536 nan 8.310 nan 0.000 0.526 116 A N 1.009 123.857 122.820 0.047 0.000 1.908 116 A HA 0.011 4.325 4.320 -0.010 0.000 0.218 116 A C 1.864 179.475 177.584 0.046 0.000 1.181 116 A CA 1.387 53.447 52.037 0.037 0.000 0.627 116 A CB -0.443 18.567 19.000 0.017 0.000 0.818 116 A HN 0.641 nan 8.150 nan 0.000 0.445 117 L N -1.332 119.927 121.223 0.059 0.000 2.728 117 L HA 0.279 4.614 4.340 -0.010 0.000 0.238 117 L C 1.670 178.646 176.870 0.176 0.000 1.143 117 L CA 0.680 55.573 54.840 0.089 0.000 0.937 117 L CB -0.356 41.734 42.059 0.051 0.000 1.225 117 L HN 0.439 nan 8.230 nan 0.000 0.507 118 K N -0.688 119.793 120.400 0.135 0.000 2.063 118 K HA -0.243 4.072 4.320 -0.010 0.000 0.208 118 K C 1.853 178.529 176.600 0.126 0.000 1.048 118 K CA 1.656 58.013 56.287 0.117 0.000 0.928 118 K CB 0.268 32.816 32.500 0.080 0.000 0.713 118 K HN 0.226 nan 8.250 nan 0.000 0.442 119 Q N -0.384 119.505 119.800 0.148 0.000 2.050 119 Q HA -0.154 4.181 4.340 -0.010 0.000 0.202 119 Q C 1.582 177.619 176.000 0.061 0.000 0.980 119 Q CA 2.135 57.990 55.803 0.087 0.000 0.840 119 Q CB -0.295 28.486 28.738 0.071 0.000 0.898 119 Q HN 0.394 nan 8.270 nan 0.000 0.424 120 W N 0.579 121.872 121.300 -0.013 0.000 2.333 120 W HA -0.130 4.524 4.660 -0.009 0.000 0.316 120 W C 2.410 178.926 176.519 -0.005 0.000 1.215 120 W CA 1.375 58.708 57.345 -0.021 0.000 1.278 120 W CB -0.450 29.010 29.460 0.000 0.000 1.154 120 W HN 0.118 nan 8.180 nan 0.000 0.486 121 R N 0.545 121.196 120.500 0.252 0.000 2.096 121 R HA -0.193 4.141 4.340 -0.010 0.000 0.240 121 R C 1.525 177.869 176.300 0.074 0.000 1.139 121 R CA 2.286 58.477 56.100 0.151 0.000 0.952 121 R CB -0.751 29.624 30.300 0.124 0.000 0.854 121 R HN 0.116 nan 8.270 nan 0.000 0.436 122 D N -0.113 120.317 120.400 0.049 0.000 2.144 122 D HA -0.071 4.563 4.640 -0.010 0.000 0.200 122 D C 1.695 177.982 176.300 -0.021 0.000 0.978 122 D CA 1.350 55.356 54.000 0.010 0.000 0.833 122 D CB -0.204 40.599 40.800 0.005 0.000 0.961 122 D HN 0.350 nan 8.370 nan 0.000 0.470 123 A N 0.236 123.022 122.820 -0.056 0.000 1.898 123 A HA -0.159 4.155 4.320 -0.010 0.000 0.216 123 A C 2.490 180.022 177.584 -0.086 0.000 1.181 123 A CA 1.133 53.103 52.037 -0.113 0.000 0.620 123 A CB -0.862 17.999 19.000 -0.232 0.000 0.819 123 A HN 0.335 nan 8.150 nan 0.000 0.442 124 C N -0.772 118.505 119.300 -0.038 0.000 2.446 124 C HA -0.076 4.378 4.460 -0.010 0.000 0.277 124 C C 2.486 177.487 174.990 0.018 0.000 1.275 124 C CA 1.173 60.194 59.018 0.004 0.000 1.727 124 C CB -1.105 26.691 27.740 0.092 0.000 2.010 124 C HN 0.734 nan 8.230 nan 0.000 0.486 125 D N 0.604 121.015 120.400 0.019 0.000 2.104 125 D HA -0.138 4.496 4.640 -0.010 0.000 0.194 125 D C 2.339 178.647 176.300 0.013 0.000 0.994 125 D CA 1.882 55.890 54.000 0.014 0.000 0.830 125 D CB -0.303 40.496 40.800 -0.002 0.000 0.959 125 D HN 0.389 nan 8.370 nan 0.000 0.452 126 S N -0.963 114.735 115.700 -0.003 0.000 2.370 126 S HA -0.145 4.319 4.470 -0.010 0.000 0.226 126 S C 2.040 176.643 174.600 0.005 0.000 1.033 126 S CA 1.753 59.950 58.200 -0.004 0.000 1.011 126 S CB -0.479 62.708 63.200 -0.023 0.000 0.852 126 S HN 0.356 nan 8.310 nan 0.000 0.457 127 A N 0.698 123.514 122.820 -0.007 0.000 1.968 127 A HA 0.138 4.453 4.320 -0.010 0.000 0.217 127 A C 2.093 179.714 177.584 0.063 0.000 1.169 127 A CA 1.258 53.297 52.037 0.004 0.000 0.638 127 A CB -0.651 18.324 19.000 -0.042 0.000 0.812 127 A HN 0.550 nan 8.150 nan 0.000 0.446 128 L N -0.202 121.063 121.223 0.070 0.000 2.109 128 L HA -0.043 4.291 4.340 -0.010 0.000 0.207 128 L C 2.421 179.390 176.870 0.166 0.000 1.086 128 L CA 1.601 56.527 54.840 0.144 0.000 0.760 128 L CB -0.416 41.713 42.059 0.117 0.000 0.910 128 L HN 0.316 nan 8.230 nan 0.000 0.437 129 R N -0.669 119.886 120.500 0.092 0.000 2.081 129 R HA -0.080 4.254 4.340 -0.010 0.000 0.235 129 R C 2.248 178.586 176.300 0.064 0.000 1.131 129 R CA 1.235 57.373 56.100 0.063 0.000 0.960 129 R CB -0.654 29.668 30.300 0.037 0.000 0.856 129 R HN 0.477 nan 8.270 nan 0.000 0.436 130 A N 0.525 123.391 122.820 0.078 0.000 1.933 130 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 130 A C 1.979 179.639 177.584 0.126 0.000 1.175 130 A CA 1.147 53.227 52.037 0.071 0.000 0.628 130 A CB -0.616 18.422 19.000 0.062 0.000 0.814 130 A HN 0.479 nan 8.150 nan 0.000 0.444 131 Y N 0.487 120.831 120.300 0.073 0.000 2.163 131 Y HA -0.125 4.420 4.550 -0.009 0.000 0.288 131 Y C 2.210 178.249 175.900 0.231 0.000 1.136 131 Y CA 1.827 60.019 58.100 0.154 0.000 1.147 131 Y CB -0.448 38.070 38.460 0.096 0.000 0.987 131 Y HN 0.040 nan 8.280 nan 0.000 0.509 132 V N 1.318 121.219 119.914 -0.022 0.000 2.358 132 V HA -0.268 3.846 4.120 -0.010 0.000 0.246 132 V C 2.469 178.530 176.094 -0.056 0.000 1.047 132 V CA 2.220 64.487 62.300 -0.054 0.000 1.035 132 V CB -0.722 31.067 31.823 -0.056 0.000 0.658 132 V HN 0.391 nan 8.190 nan 0.000 0.452 133 K N 0.058 120.416 120.400 -0.070 0.000 2.063 133 K HA -0.251 4.064 4.320 -0.010 0.000 0.208 133 K C 1.757 178.261 176.600 -0.159 0.000 1.048 133 K CA 2.062 58.286 56.287 -0.105 0.000 0.928 133 K CB -0.223 32.234 32.500 -0.073 0.000 0.713 133 K HN 0.420 nan 8.250 nan 0.000 0.442 134 D N -0.448 119.842 120.400 -0.183 0.000 2.224 134 D HA -0.106 4.528 4.640 -0.010 0.000 0.205 134 D C 1.298 177.164 176.300 -0.724 0.000 0.965 134 D CA 1.059 54.828 54.000 -0.384 0.000 0.852 134 D CB 0.106 40.698 40.800 -0.346 0.000 0.947 134 D HN 0.443 nan 8.370 nan 0.000 0.494 135 H N -2.168 116.689 119.070 -0.355 0.000 3.170 135 H HA 0.124 4.676 4.556 -0.008 0.000 0.264 135 H C -0.310 174.554 175.328 -0.775 0.000 1.113 135 H CA -0.000 55.709 56.048 -0.565 0.000 1.194 135 H CB 0.854 30.154 29.762 -0.769 0.000 1.553 135 H HN 0.103 nan 8.280 nan 0.000 0.538 136 Y N 0.977 121.094 120.300 -0.305 0.000 2.349 136 Y HA 0.253 4.796 4.550 -0.012 0.000 0.324 136 Y C -1.761 173.978 175.900 -0.268 0.000 1.005 136 Y CA -2.194 55.729 58.100 -0.296 0.000 1.240 136 Y CB 1.683 39.953 38.460 -0.316 0.000 1.117 136 Y HN -0.077 nan 8.280 nan 0.000 0.463 137 P HA -0.218 nan 4.420 nan 0.000 0.216 137 P C 0.362 177.550 177.300 -0.187 0.000 1.154 137 P CA 1.626 64.642 63.100 -0.140 0.000 0.865 137 P CB 0.370 32.009 31.700 -0.101 0.000 0.789 138 N N -0.687 117.876 118.700 -0.228 0.000 2.599 138 N HA 0.171 4.905 4.740 -0.010 0.000 0.309 138 N C -0.216 174.931 175.510 -0.605 0.000 1.743 138 N CA -0.240 52.575 53.050 -0.392 0.000 0.918 138 N CB 0.164 38.449 38.487 -0.336 0.000 1.339 138 N HN -0.042 nan 8.380 nan 0.000 0.493 139 G N 0.500 108.982 108.800 -0.530 0.000 2.400 139 G HA2 0.545 4.500 3.960 -0.010 0.000 0.301 139 G HA3 0.545 4.500 3.960 -0.010 0.000 0.301 139 G C -1.056 173.382 174.900 -0.770 0.000 1.154 139 G CA -0.134 44.686 45.100 -0.468 0.000 0.852 139 G HN 0.191 nan 8.290 nan 0.000 0.511 140 F N -0.267 119.643 119.950 -0.067 0.000 2.603 140 F HA 0.660 5.179 4.527 -0.012 0.000 0.317 140 F C 0.532 176.303 175.800 -0.047 0.000 1.066 140 F CA -0.917 57.055 58.000 -0.047 0.000 0.941 140 F CB 2.196 41.180 39.000 -0.026 0.000 1.291 140 F HN 0.760 nan 8.300 nan 0.000 0.472 141 C N -0.918 118.471 119.300 0.147 0.000 3.173 141 C HA 0.952 5.406 4.460 -0.010 0.000 0.310 141 C C -1.044 173.947 174.990 0.003 0.000 1.306 141 C CA -0.648 58.408 59.018 0.064 0.000 1.426 141 C CB 1.488 29.259 27.740 0.052 0.000 1.800 141 C HN 0.876 nan 8.230 nan 0.000 0.470 142 T N 1.550 116.062 114.554 -0.070 0.000 2.971 142 T HA 0.632 4.976 4.350 -0.010 0.000 0.304 142 T C -0.946 173.583 174.700 -0.285 0.000 1.038 142 T CA -0.366 61.598 62.100 -0.226 0.000 1.007 142 T CB 1.658 70.333 68.868 -0.321 0.000 1.055 142 T HN 0.854 nan 8.240 nan 0.000 0.451 143 V N 3.793 123.521 119.914 -0.310 0.000 2.448 143 V HA 0.549 4.664 4.120 -0.010 0.000 0.295 143 V C -1.250 174.647 176.094 -0.327 0.000 1.025 143 V CA -0.933 61.252 62.300 -0.192 0.000 0.859 143 V CB 0.896 32.710 31.823 -0.014 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.431 144 Y N 1.667 121.995 120.300 0.046 0.000 2.446 144 Y HA 0.775 5.321 4.550 -0.008 0.000 0.338 144 Y C 0.745 176.683 175.900 0.064 0.000 1.055 144 Y CA -0.874 57.255 58.100 0.048 0.000 1.101 144 Y CB 2.087 40.567 38.460 0.034 0.000 1.221 144 Y HN 0.690 nan 8.280 nan 0.000 0.460 145 G N 2.359 111.294 108.800 0.225 0.000 2.675 145 G HA2 0.642 4.596 3.960 -0.010 0.000 0.297 145 G HA3 0.642 4.596 3.960 -0.010 0.000 0.297 145 G C -1.408 173.569 174.900 0.129 0.000 1.399 145 G CA -0.915 44.282 45.100 0.162 0.000 0.981 145 G HN 0.639 nan 8.290 nan 0.000 0.519 146 K N -0.138 120.320 120.400 0.097 0.000 2.533 146 K HA 0.737 5.051 4.320 -0.010 0.000 0.272 146 K C -0.996 175.624 176.600 0.034 0.000 0.985 146 K CA -0.964 55.361 56.287 0.064 0.000 0.876 146 K CB 1.945 34.482 32.500 0.062 0.000 1.452 146 K HN 0.244 nan 8.250 nan 0.000 0.439 147 S N 1.591 117.304 115.700 0.021 0.000 2.452 147 S HA 0.462 4.926 4.470 -0.010 0.000 0.284 147 S C -0.445 174.159 174.600 0.007 0.000 1.171 147 S CA -0.772 57.432 58.200 0.007 0.000 1.064 147 S CB -0.190 63.010 63.200 0.001 0.000 0.967 147 S HN 0.497 nan 8.310 nan 0.000 0.484 148 I N 3.998 124.571 120.570 0.005 0.000 2.418 148 I HA 0.285 4.449 4.170 -0.010 0.000 0.287 148 I C -0.430 175.687 176.117 -0.000 0.000 1.008 148 I CA -0.691 60.612 61.300 0.005 0.000 1.104 148 I CB 1.690 39.696 38.000 0.010 0.000 1.264 148 I HN 0.583 nan 8.210 nan 0.000 0.438 149 D N 5.509 125.908 120.400 -0.002 0.000 2.702 149 D HA -0.223 4.411 4.640 -0.010 0.000 0.233 149 D C 1.179 177.476 176.300 -0.005 0.000 1.164 149 D CA 1.653 55.651 54.000 -0.004 0.000 0.638 149 D CB -0.863 39.934 40.800 -0.005 0.000 1.041 149 D HN 1.159 nan 8.370 nan 0.000 0.422 150 G N -0.817 107.980 108.800 -0.006 0.000 2.241 150 G HA2 -0.335 3.619 3.960 -0.010 0.000 0.244 150 G HA3 -0.335 3.619 3.960 -0.010 0.000 0.244 150 G C 0.165 175.057 174.900 -0.013 0.000 0.998 150 G CA 0.345 45.440 45.100 -0.009 0.000 0.621 150 G HN 0.498 nan 8.290 nan 0.000 0.519 151 Q N 0.961 120.754 119.800 -0.012 0.000 2.271 151 Q HA 0.492 4.826 4.340 -0.010 0.000 0.258 151 Q C -0.310 175.677 176.000 -0.021 0.000 0.936 151 Q CA -0.820 54.972 55.803 -0.018 0.000 0.909 151 Q CB 1.221 29.952 28.738 -0.011 0.000 1.253 151 Q HN 0.281 nan 8.270 nan 0.000 0.440 152 Q N 1.899 121.672 119.800 -0.044 0.000 2.274 152 Q HA 0.119 4.454 4.340 -0.010 0.000 0.280 152 Q C -0.536 175.447 176.000 -0.029 0.000 1.047 152 Q CA 0.672 56.439 55.803 -0.059 0.000 0.907 152 Q CB 0.487 29.143 28.738 -0.136 0.000 1.171 152 Q HN 0.504 nan 8.270 nan 0.000 0.381 153 T N 3.104 117.665 114.554 0.012 0.000 2.921 153 T HA 0.510 4.854 4.350 -0.010 0.000 0.297 153 T C -0.024 174.746 174.700 0.116 0.000 1.013 153 T CA -0.627 61.510 62.100 0.063 0.000 0.990 153 T CB 1.185 70.079 68.868 0.043 0.000 1.023 153 T HN 0.310 nan 8.240 nan 0.000 0.447 154 I N 3.833 124.527 120.570 0.206 0.000 2.336 154 I HA 0.440 4.604 4.170 -0.010 0.000 0.292 154 I C -0.268 176.018 176.117 0.281 0.000 0.991 154 I CA -0.708 60.756 61.300 0.273 0.000 1.227 154 I CB 1.222 39.445 38.000 0.371 0.000 1.366 154 I HN 0.631 nan 8.210 nan 0.000 0.466 155 I N 5.743 126.443 120.570 0.216 0.000 2.390 155 I HA 0.421 4.585 4.170 -0.010 0.000 0.283 155 I C 0.226 176.476 176.117 0.222 0.000 1.016 155 I CA -0.495 60.886 61.300 0.135 0.000 1.151 155 I CB 1.731 39.645 38.000 -0.143 0.000 1.293 155 I HN 0.583 nan 8.210 nan 0.000 0.458 156 A N 5.972 128.956 122.820 0.274 0.000 2.260 156 A HA 0.683 4.997 4.320 -0.010 0.000 0.314 156 A C -0.634 177.116 177.584 0.277 0.000 1.257 156 A CA -0.304 51.893 52.037 0.266 0.000 0.871 156 A CB 0.523 19.724 19.000 0.334 0.000 1.166 156 A HN 0.780 nan 8.150 nan 0.000 0.522 157 C N 2.866 122.267 119.300 0.169 0.000 2.408 157 C HA 0.714 5.168 4.460 -0.010 0.000 0.321 157 C C -0.135 174.953 174.990 0.163 0.000 1.245 157 C CA -0.454 58.641 59.018 0.128 0.000 1.523 157 C CB 0.110 27.668 27.740 -0.304 0.000 2.178 157 C HN 0.740 nan 8.230 nan 0.000 0.488 158 I N 2.744 123.517 120.570 0.337 0.000 2.498 158 I HA 0.486 4.650 4.170 -0.010 0.000 0.290 158 I C -0.400 175.950 176.117 0.388 0.000 1.032 158 I CA -0.186 61.255 61.300 0.235 0.000 1.073 158 I CB 1.678 39.744 38.000 0.110 0.000 1.251 158 I HN 0.571 nan 8.210 nan 0.000 0.426 159 E N 4.293 124.662 120.200 0.281 0.000 2.293 159 E HA 0.590 4.934 4.350 -0.010 0.000 0.270 159 E C -1.805 174.931 176.600 0.227 0.000 0.879 159 E CA -0.311 56.312 56.400 0.372 0.000 0.756 159 E CB 2.544 32.504 29.700 0.433 0.000 1.208 159 E HN 0.535 nan 8.360 nan 0.000 0.428 160 S N 3.714 119.589 115.700 0.292 0.000 2.546 160 S HA 0.513 4.977 4.470 -0.010 0.000 0.272 160 S C -1.348 173.394 174.600 0.236 0.000 1.140 160 S CA -0.667 57.630 58.200 0.163 0.000 0.920 160 S CB 0.701 64.025 63.200 0.207 0.000 1.083 160 S HN 0.623 nan 8.310 nan 0.000 0.476 161 H N 2.154 121.261 119.070 0.061 0.000 2.985 161 H HA 0.628 5.180 4.556 -0.008 0.000 0.360 161 H C -1.768 173.478 175.328 -0.136 0.000 1.221 161 H CA -0.969 55.045 56.048 -0.056 0.000 1.121 161 H CB 1.477 31.032 29.762 -0.344 0.000 1.854 161 H HN 0.465 nan 8.280 nan 0.000 0.551 162 Q N 1.920 121.791 119.800 0.119 0.000 2.295 162 Q HA 0.261 4.596 4.340 -0.010 0.000 0.259 162 Q C -1.661 174.479 176.000 0.235 0.000 0.966 162 Q CA -0.520 55.358 55.803 0.124 0.000 0.763 162 Q CB 1.857 30.808 28.738 0.355 0.000 1.283 162 Q HN 0.407 nan 8.270 nan 0.000 0.445 163 F N 2.388 122.406 119.950 0.114 0.000 2.361 163 F HA 0.364 4.886 4.527 -0.008 0.000 0.364 163 F C 0.834 176.464 175.800 -0.282 0.000 1.117 163 F CA -0.783 57.188 58.000 -0.048 0.000 1.071 163 F CB 1.122 40.146 39.000 0.040 0.000 1.188 163 F HN 0.245 nan 8.300 nan 0.000 0.464 164 Q N 5.036 124.600 119.800 -0.395 0.000 2.831 164 Q HA 0.186 4.520 4.340 -0.010 0.000 0.366 164 Q C -1.966 173.708 176.000 -0.543 0.000 0.899 164 Q CA -1.464 53.959 55.803 -0.633 0.000 0.987 164 Q CB 1.464 29.436 28.738 -1.276 0.000 1.382 164 Q HN 0.328 nan 8.270 nan 0.000 0.403 165 P HA -0.182 nan 4.420 nan 0.000 0.218 165 P C 0.792 177.765 177.300 -0.545 0.000 1.146 165 P CA 1.191 64.127 63.100 -0.274 0.000 0.813 165 P CB 0.381 32.011 31.700 -0.117 0.000 0.778 166 K N -0.666 119.426 120.400 -0.513 0.000 2.288 166 K HA 0.006 4.321 4.320 -0.010 0.000 0.201 166 K C 1.333 177.428 176.600 -0.842 0.000 1.048 166 K CA 0.710 56.625 56.287 -0.619 0.000 0.956 166 K CB -0.196 32.104 32.500 -0.333 0.000 0.746 166 K HN 0.133 nan 8.250 nan 0.000 0.461 167 N N 0.437 118.741 118.700 -0.660 0.000 2.270 167 N HA 0.064 4.799 4.740 -0.010 0.000 0.198 167 N C -0.609 174.707 175.510 -0.324 0.000 1.117 167 N CA 0.167 52.976 53.050 -0.401 0.000 0.845 167 N CB 0.230 38.652 38.487 -0.108 0.000 0.980 167 N HN 0.055 nan 8.380 nan 0.000 0.486 168 F N 0.372 120.056 119.950 -0.443 0.000 3.039 168 F HA -0.215 4.307 4.527 -0.008 0.000 0.287 168 F C -0.036 175.124 175.800 -1.067 0.000 0.956 168 F CA 0.178 57.591 58.000 -0.978 0.000 0.971 168 F CB -2.009 36.409 39.000 -0.971 0.000 0.943 168 F HN 0.237 nan 8.300 nan 0.000 0.766 169 W N -0.547 120.482 121.300 -0.452 0.000 3.248 169 W HA 0.701 5.355 4.660 -0.011 0.000 0.311 169 W C -1.509 175.096 176.519 0.143 0.000 1.258 169 W CA -0.883 56.401 57.345 -0.101 0.000 1.191 169 W CB 1.258 30.758 29.460 0.066 0.000 1.389 169 W HN -0.112 nan 8.180 nan 0.000 0.561 170 N N 0.469 119.538 118.700 0.615 0.000 2.284 170 N HA 0.674 5.408 4.740 -0.010 0.000 0.289 170 N C -0.949 174.999 175.510 0.729 0.000 1.179 170 N CA -0.415 53.001 53.050 0.610 0.000 0.774 170 N CB 2.433 41.163 38.487 0.405 0.000 1.548 170 N HN 0.798 nan 8.380 nan 0.000 0.473 171 G N -0.096 109.143 108.800 0.731 0.000 2.696 171 G HA2 0.686 4.640 3.960 -0.010 0.000 0.295 171 G HA3 0.686 4.640 3.960 -0.010 0.000 0.295 171 G C -1.377 173.843 174.900 0.533 0.000 1.398 171 G CA -0.532 44.912 45.100 0.574 0.000 0.920 171 G HN 0.532 nan 8.290 nan 0.000 0.492 172 R N 0.182 120.947 120.500 0.442 0.000 2.584 172 R HA 0.449 4.784 4.340 -0.010 0.000 0.276 172 R C -1.907 174.632 176.300 0.400 0.000 1.046 172 R CA -0.933 55.419 56.100 0.419 0.000 0.906 172 R CB 2.110 32.639 30.300 0.381 0.000 1.215 172 R HN 0.586 nan 8.270 nan 0.000 0.449 173 W N 5.868 127.311 121.300 0.239 0.000 2.529 173 W HA 0.547 5.202 4.660 -0.007 0.000 0.321 173 W C -1.412 175.222 176.519 0.192 0.000 1.047 173 W CA -0.821 56.666 57.345 0.236 0.000 1.216 173 W CB 1.397 31.047 29.460 0.316 0.000 1.357 173 W HN 0.624 nan 8.180 nan 0.000 0.489 174 R N 3.527 123.945 120.500 -0.137 0.000 2.561 174 R HA 0.494 4.828 4.340 -0.010 0.000 0.297 174 R C -0.642 175.532 176.300 -0.211 0.000 0.969 174 R CA -0.554 55.526 56.100 -0.035 0.000 0.879 174 R CB 2.289 32.401 30.300 -0.315 0.000 1.178 174 R HN 0.457 nan 8.270 nan 0.000 0.445 175 S N 0.766 116.636 115.700 0.284 0.000 2.548 175 S HA 0.505 4.970 4.470 -0.010 0.000 0.286 175 S C -0.959 173.915 174.600 0.456 0.000 1.098 175 S CA -1.002 57.372 58.200 0.290 0.000 0.930 175 S CB 2.477 66.049 63.200 0.619 0.000 1.070 175 S HN 0.661 nan 8.310 nan 0.000 0.480 176 E N 1.070 121.395 120.200 0.209 0.000 2.246 176 E HA 0.432 4.776 4.350 -0.010 0.000 0.266 176 E C -2.146 174.423 176.600 -0.051 0.000 0.880 176 E CA -0.592 55.963 56.400 0.260 0.000 0.762 176 E CB 1.200 31.099 29.700 0.332 0.000 1.180 176 E HN 0.735 nan 8.360 nan 0.000 0.416 177 W N 3.931 125.239 121.300 0.013 0.000 2.538 177 W HA 0.421 5.076 4.660 -0.009 0.000 0.322 177 W C -0.575 175.772 176.519 -0.287 0.000 1.028 177 W CA -0.685 56.541 57.345 -0.197 0.000 1.228 177 W CB 1.711 31.088 29.460 -0.140 0.000 1.356 177 W HN 0.264 nan 8.180 nan 0.000 0.452 178 K N 3.538 123.778 120.400 -0.265 0.000 2.339 178 K HA 0.516 4.831 4.320 -0.010 0.000 0.264 178 K C -1.264 175.121 176.600 -0.358 0.000 0.986 178 K CA -0.756 55.412 56.287 -0.199 0.000 0.866 178 K CB 1.386 33.809 32.500 -0.130 0.000 1.103 178 K HN 0.205 nan 8.250 nan 0.000 0.441 179 F N 1.382 121.314 119.950 -0.029 0.000 2.361 179 F HA 0.208 4.730 4.527 -0.010 0.000 0.364 179 F C 0.401 176.199 175.800 -0.002 0.000 1.117 179 F CA -0.779 57.172 58.000 -0.082 0.000 1.071 179 F CB 1.651 40.495 39.000 -0.261 0.000 1.188 179 F HN 0.299 nan 8.300 nan 0.000 0.464 180 T N 5.429 120.059 114.554 0.127 0.000 2.794 180 T HA 0.349 4.693 4.350 -0.010 0.000 0.304 180 T C 0.202 174.951 174.700 0.083 0.000 0.973 180 T CA -0.358 61.787 62.100 0.075 0.000 0.972 180 T CB -0.109 68.776 68.868 0.029 0.000 0.952 180 T HN 0.157 nan 8.240 nan 0.000 0.509 181 I N 4.932 125.527 120.570 0.041 0.000 2.312 181 I HA 0.250 4.414 4.170 -0.010 0.000 0.291 181 I C 0.945 177.026 176.117 -0.060 0.000 1.031 181 I CA -0.504 60.788 61.300 -0.014 0.000 1.293 181 I CB 0.125 37.991 38.000 -0.224 0.000 1.403 181 I HN 0.589 nan 8.210 nan 0.000 0.484 182 T N 3.924 118.469 114.554 -0.014 0.000 3.226 182 T HA 0.417 4.761 4.350 -0.010 0.000 0.378 182 T C -2.583 172.116 174.700 -0.001 0.000 1.380 182 T CA -1.932 60.156 62.100 -0.020 0.000 1.396 182 T CB 0.753 69.622 68.868 0.001 0.000 1.044 182 T HN 0.170 nan 8.240 nan 0.000 0.586 183 P HA 0.129 nan 4.420 nan 0.000 0.262 183 P C -1.665 175.652 177.300 0.029 0.000 1.182 183 P CA -0.729 62.383 63.100 0.020 0.000 0.761 183 P CB 0.226 31.935 31.700 0.015 0.000 0.795 184 P HA 0.087 nan 4.420 nan 0.000 0.259 184 P C -0.441 176.908 177.300 0.081 0.000 1.530 184 P CA 0.148 63.287 63.100 0.064 0.000 1.022 184 P CB 0.147 31.878 31.700 0.053 0.000 1.514 185 T N -3.235 111.368 114.554 0.081 0.000 2.888 185 T HA 0.831 5.175 4.350 -0.010 0.000 0.288 185 T C -1.086 173.695 174.700 0.135 0.000 1.063 185 T CA -0.948 61.217 62.100 0.108 0.000 1.010 185 T CB 2.265 71.184 68.868 0.084 0.000 1.214 185 T HN 0.046 nan 8.240 nan 0.000 0.533 186 A N 1.244 124.173 122.820 0.181 0.000 2.488 186 A HA 0.689 5.003 4.320 -0.010 0.000 0.298 186 A C -1.024 176.659 177.584 0.165 0.000 1.044 186 A CA -0.909 51.256 52.037 0.214 0.000 0.693 186 A CB 1.710 20.951 19.000 0.403 0.000 1.272 186 A HN 0.661 nan 8.150 nan 0.000 0.402 187 Q N 0.779 120.643 119.800 0.107 0.000 2.261 187 Q HA 0.531 4.865 4.340 -0.010 0.000 0.252 187 Q C -0.517 175.484 176.000 0.002 0.000 0.915 187 Q CA -0.390 55.443 55.803 0.050 0.000 0.915 187 Q CB 1.684 30.433 28.738 0.018 0.000 1.204 187 Q HN 0.476 nan 8.270 nan 0.000 0.421 188 V N 0.952 120.835 119.914 -0.052 0.000 2.448 188 V HA 0.801 4.916 4.120 -0.010 0.000 0.295 188 V C -0.530 175.435 176.094 -0.215 0.000 1.025 188 V CA -0.914 61.262 62.300 -0.207 0.000 0.859 188 V CB 1.561 33.323 31.823 -0.101 0.000 0.988 188 V HN 0.799 nan 8.190 nan 0.000 0.431 189 A N 3.902 126.540 122.820 -0.303 0.000 2.357 189 A HA 0.965 5.279 4.320 -0.010 0.000 0.295 189 A C -0.287 177.052 177.584 -0.408 0.000 1.121 189 A CA -0.143 51.727 52.037 -0.279 0.000 0.742 189 A CB 1.443 20.331 19.000 -0.186 0.000 1.181 189 A HN 1.371 nan 8.150 nan 0.000 0.454 190 A N 1.229 123.722 122.820 -0.545 0.000 2.469 190 A HA 0.901 5.216 4.320 -0.010 0.000 0.299 190 A C -1.181 176.051 177.584 -0.588 0.000 1.098 190 A CA -0.684 50.857 52.037 -0.827 0.000 0.737 190 A CB 1.817 19.755 19.000 -1.770 0.000 1.312 190 A HN 2.006 nan 8.150 nan 0.000 0.414 191 V N 1.940 121.535 119.914 -0.531 0.000 2.733 191 V HA 0.613 4.727 4.120 -0.010 0.000 0.306 191 V C -1.557 174.301 176.094 -0.393 0.000 1.084 191 V CA -0.533 61.541 62.300 -0.376 0.000 0.905 191 V CB 1.552 33.234 31.823 -0.234 0.000 1.010 191 V HN 0.792 nan 8.190 nan 0.000 0.424 192 L N 6.445 127.407 121.223 -0.434 0.000 2.329 192 L HA 0.707 5.041 4.340 -0.010 0.000 0.279 192 L C -0.388 176.220 176.870 -0.437 0.000 1.014 192 L CA -0.707 53.835 54.840 -0.497 0.000 0.814 192 L CB 1.929 43.601 42.059 -0.644 0.000 1.257 192 L HN 0.525 nan 8.230 nan 0.000 0.424 193 K N 4.133 124.250 120.400 -0.472 0.000 2.464 193 K HA 0.755 5.069 4.320 -0.010 0.000 0.253 193 K C -1.358 175.081 176.600 -0.268 0.000 0.933 193 K CA -0.621 55.505 56.287 -0.268 0.000 0.801 193 K CB 3.175 35.536 32.500 -0.233 0.000 1.271 193 K HN 0.430 nan 8.250 nan 0.000 0.430 194 I N 1.525 122.063 120.570 -0.053 0.000 2.686 194 I HA 0.306 4.470 4.170 -0.010 0.000 0.295 194 I C -1.088 175.092 176.117 0.105 0.000 1.114 194 I CA -0.738 60.600 61.300 0.063 0.000 1.038 194 I CB 2.533 40.609 38.000 0.128 0.000 1.238 194 I HN 0.533 nan 8.210 nan 0.000 0.420 195 Q N 4.570 124.469 119.800 0.165 0.000 2.289 195 Q HA 0.691 5.026 4.340 -0.010 0.000 0.270 195 Q C -2.220 173.938 176.000 0.263 0.000 1.038 195 Q CA -0.548 55.365 55.803 0.182 0.000 0.812 195 Q CB 2.926 31.753 28.738 0.147 0.000 1.300 195 Q HN 0.510 nan 8.270 nan 0.000 0.427 196 V N 3.352 123.428 119.914 0.269 0.000 2.709 196 V HA 0.433 4.547 4.120 -0.010 0.000 0.308 196 V C -1.133 175.203 176.094 0.403 0.000 1.062 196 V CA -0.660 61.843 62.300 0.339 0.000 0.901 196 V CB 1.968 33.954 31.823 0.271 0.000 1.003 196 V HN 0.835 nan 8.190 nan 0.000 0.425 197 H N 4.036 123.325 119.070 0.365 0.000 2.727 197 H HA 0.503 5.054 4.556 -0.010 0.000 0.330 197 H C -2.106 173.555 175.328 0.555 0.000 0.986 197 H CA -0.552 55.734 56.048 0.396 0.000 1.251 197 H CB 1.526 31.487 29.762 0.332 0.000 1.493 197 H HN 0.723 nan 8.280 nan 0.000 0.515 198 Y N 6.475 126.992 120.300 0.362 0.000 2.341 198 Y HA 0.208 4.751 4.550 -0.010 0.000 0.338 198 Y C -1.312 174.705 175.900 0.195 0.000 0.965 198 Y CA -0.749 57.474 58.100 0.205 0.000 1.108 198 Y CB 0.679 39.205 38.460 0.110 0.000 1.180 198 Y HN 0.680 nan 8.280 nan 0.000 0.458 199 Y N 2.866 122.896 120.300 -0.451 0.000 2.750 199 Y HA 0.352 4.896 4.550 -0.010 0.000 0.247 199 Y C 0.789 176.459 175.900 -0.384 0.000 1.098 199 Y CA -0.435 57.478 58.100 -0.312 0.000 1.120 199 Y CB -0.266 38.039 38.460 -0.259 0.000 1.210 199 Y HN 0.619 nan 8.280 nan 0.000 0.601 200 E N 0.984 120.704 120.200 -0.800 0.000 2.190 200 E HA -0.035 4.309 4.350 -0.010 0.000 0.191 200 E C -0.471 175.956 176.600 -0.288 0.000 0.978 200 E CA 0.724 56.800 56.400 -0.539 0.000 0.839 200 E CB 0.432 29.904 29.700 -0.381 0.000 0.787 200 E HN 0.333 nan 8.360 nan 0.000 0.473 201 D N -0.574 119.756 120.400 -0.117 0.000 2.575 201 D HA 0.381 5.015 4.640 -0.010 0.000 0.250 201 D C -0.139 176.245 176.300 0.139 0.000 1.279 201 D CA 0.859 54.894 54.000 0.058 0.000 0.925 201 D CB 1.239 42.133 40.800 0.158 0.000 1.261 201 D HN 0.361 nan 8.370 nan 0.000 0.567 202 G N 3.558 112.405 108.800 0.080 0.000 2.598 202 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.244 202 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.244 202 G C -0.443 174.548 174.900 0.151 0.000 1.302 202 G CA -0.223 44.946 45.100 0.115 0.000 0.903 202 G HN 0.789 nan 8.290 nan 0.000 0.575 203 N N -1.706 117.110 118.700 0.193 0.000 2.542 203 N HA 0.546 5.281 4.740 -0.010 0.000 0.288 203 N C -1.373 174.298 175.510 0.267 0.000 1.115 203 N CA 0.297 53.506 53.050 0.265 0.000 0.924 203 N CB 2.121 40.742 38.487 0.224 0.000 1.526 203 N HN 1.402 nan 8.380 nan 0.000 0.515 204 V N 2.985 123.116 119.914 0.361 0.000 2.841 204 V HA 0.598 4.712 4.120 -0.010 0.000 0.310 204 V C -1.533 174.770 176.094 0.348 0.000 1.090 204 V CA -0.326 62.143 62.300 0.282 0.000 0.930 204 V CB 2.023 33.971 31.823 0.209 0.000 1.014 204 V HN 0.665 nan 8.190 nan 0.000 0.425 205 Q N 4.130 124.058 119.800 0.215 0.000 2.356 205 Q HA 0.549 4.883 4.340 -0.010 0.000 0.270 205 Q C -1.561 174.522 176.000 0.138 0.000 1.058 205 Q CA -0.792 55.123 55.803 0.187 0.000 0.802 205 Q CB 2.868 31.653 28.738 0.078 0.000 1.303 205 Q HN 0.688 nan 8.270 nan 0.000 0.444 206 L N 2.427 123.745 121.223 0.157 0.000 2.307 206 L HA 0.593 4.927 4.340 -0.010 0.000 0.284 206 L C -1.474 175.463 176.870 0.112 0.000 1.023 206 L CA -0.495 54.417 54.840 0.120 0.000 0.810 206 L CB 1.705 43.854 42.059 0.151 0.000 1.231 206 L HN 0.377 nan 8.230 nan 0.000 0.423 207 V N 4.109 124.071 119.914 0.080 0.000 2.531 207 V HA 0.766 4.880 4.120 -0.010 0.000 0.301 207 V C -0.351 175.787 176.094 0.074 0.000 1.034 207 V CA -0.372 61.975 62.300 0.079 0.000 0.865 207 V CB 1.578 33.443 31.823 0.070 0.000 0.995 207 V HN 0.865 nan 8.190 nan 0.000 0.424 208 S N 3.279 119.033 115.700 0.090 0.000 2.541 208 S HA 0.770 5.234 4.470 -0.010 0.000 0.271 208 S C -1.386 173.303 174.600 0.149 0.000 1.133 208 S CA -0.574 57.688 58.200 0.103 0.000 0.876 208 S CB 1.421 64.676 63.200 0.092 0.000 1.105 208 S HN 1.119 nan 8.310 nan 0.000 0.470 209 H N 1.567 120.639 119.070 0.003 0.000 3.037 209 H HA 0.627 5.177 4.556 -0.010 0.000 0.355 209 H C -1.771 173.443 175.328 -0.190 0.000 1.263 209 H CA -0.808 55.169 56.048 -0.118 0.000 1.129 209 H CB 1.593 31.267 29.762 -0.146 0.000 1.861 209 H HN 0.634 nan 8.280 nan 0.000 0.546 210 K N 1.996 122.101 120.400 -0.492 0.000 2.535 210 K HA 0.240 4.555 4.320 -0.010 0.000 0.250 210 K C -1.686 174.700 176.600 -0.357 0.000 0.948 210 K CA -0.625 55.334 56.287 -0.548 0.000 0.796 210 K CB 1.923 33.928 32.500 -0.824 0.000 1.216 210 K HN 0.577 nan 8.250 nan 0.000 0.432 211 D N 4.031 124.289 120.400 -0.237 0.000 2.175 211 D HA 0.395 5.029 4.640 -0.010 0.000 0.248 211 D C -0.259 175.903 176.300 -0.230 0.000 1.047 211 D CA -0.092 53.790 54.000 -0.197 0.000 0.883 211 D CB 1.437 42.176 40.800 -0.101 0.000 1.180 211 D HN 0.426 nan 8.370 nan 0.000 0.438 212 I N 1.504 121.904 120.570 -0.283 0.000 2.498 212 I HA 0.205 4.369 4.170 -0.010 0.000 0.290 212 I C -0.567 175.424 176.117 -0.210 0.000 1.032 212 I CA -0.759 60.393 61.300 -0.246 0.000 1.073 212 I CB 2.113 39.908 38.000 -0.341 0.000 1.251 212 I HN 0.046 nan 8.210 nan 0.000 0.426 213 Q N 5.264 124.989 119.800 -0.126 0.000 2.285 213 Q HA 0.518 4.853 4.340 -0.010 0.000 0.269 213 Q C -1.782 174.190 176.000 -0.047 0.000 1.030 213 Q CA -0.269 55.477 55.803 -0.095 0.000 0.788 213 Q CB 1.945 30.637 28.738 -0.076 0.000 1.266 213 Q HN 0.623 nan 8.270 nan 0.000 0.438 214 D N 0.867 121.250 120.400 -0.029 0.000 2.768 214 D HA 0.600 5.234 4.640 -0.010 0.000 0.327 214 D C -1.178 175.143 176.300 0.034 0.000 1.302 214 D CA -0.291 53.718 54.000 0.016 0.000 0.897 214 D CB 1.989 42.820 40.800 0.051 0.000 1.420 214 D HN 0.527 nan 8.370 nan 0.000 0.494 215 S N -0.311 115.427 115.700 0.063 0.000 2.569 215 S HA 0.784 5.248 4.470 -0.010 0.000 0.280 215 S C -0.532 174.142 174.600 0.123 0.000 1.111 215 S CA -0.667 57.586 58.200 0.088 0.000 0.887 215 S CB 2.126 65.367 63.200 0.069 0.000 1.095 215 S HN 0.492 nan 8.310 nan 0.000 0.476 216 V N -0.606 119.408 119.914 0.165 0.000 3.206 216 V HA 0.624 4.739 4.120 -0.010 0.000 0.305 216 V C -1.371 174.834 176.094 0.185 0.000 1.257 216 V CA -1.150 61.262 62.300 0.186 0.000 1.057 216 V CB 1.488 33.473 31.823 0.270 0.000 1.075 216 V HN 0.842 nan 8.190 nan 0.000 0.443 217 Q N 0.598 120.491 119.800 0.155 0.000 2.260 217 Q HA 0.727 5.061 4.340 -0.010 0.000 0.242 217 Q C -0.502 175.587 176.000 0.149 0.000 0.932 217 Q CA -0.539 55.341 55.803 0.130 0.000 0.891 217 Q CB 2.020 30.808 28.738 0.084 0.000 1.222 217 Q HN 1.061 nan 8.270 nan 0.000 0.453 218 V N -1.528 118.465 119.914 0.132 0.000 2.914 218 V HA 0.771 4.885 4.120 -0.010 0.000 0.314 218 V C -0.134 176.016 176.094 0.094 0.000 1.084 218 V CA -0.367 62.005 62.300 0.120 0.000 0.963 218 V CB 1.750 33.708 31.823 0.225 0.000 1.025 218 V HN 0.970 nan 8.190 nan 0.000 0.432 219 S N 1.982 117.712 115.700 0.051 0.000 3.906 219 S HA 0.536 5.000 4.470 -0.010 0.000 0.188 219 S C 0.776 175.407 174.600 0.051 0.000 1.054 219 S CA 0.315 58.538 58.200 0.038 0.000 1.503 219 S CB 0.151 63.337 63.200 -0.025 0.000 1.144 219 S HN 1.848 nan 8.310 nan 0.000 0.833 220 S N 1.838 117.476 115.700 -0.103 0.000 2.693 220 S HA 0.350 4.814 4.470 -0.010 0.000 0.276 220 S C 0.641 174.862 174.600 -0.631 0.000 1.192 220 S CA 0.136 58.206 58.200 -0.216 0.000 0.994 220 S CB 0.647 63.740 63.200 -0.178 0.000 1.012 220 S HN 0.672 nan 8.310 nan 0.000 0.550 221 D N 1.128 120.982 120.400 -0.911 0.000 2.084 221 D HA -0.149 4.485 4.640 -0.010 0.000 0.194 221 D C 1.882 177.670 176.300 -0.854 0.000 0.990 221 D CA 1.285 54.389 54.000 -1.494 0.000 0.826 221 D CB -1.187 38.754 40.800 -1.431 0.000 0.971 221 D HN 0.322 nan 8.370 nan 0.000 0.453 222 V N 0.437 120.035 119.914 -0.527 0.000 2.295 222 V HA -0.240 3.874 4.120 -0.010 0.000 0.246 222 V C 2.747 178.645 176.094 -0.327 0.000 1.049 222 V CA 2.017 64.105 62.300 -0.353 0.000 1.024 222 V CB -0.859 30.820 31.823 -0.241 0.000 0.648 222 V HN 0.175 nan 8.190 nan 0.000 0.447 223 Q N 0.234 119.848 119.800 -0.310 0.000 2.119 223 Q HA -0.154 4.181 4.340 -0.010 0.000 0.201 223 Q C 2.179 177.982 176.000 -0.329 0.000 0.972 223 Q CA 2.409 58.060 55.803 -0.254 0.000 0.847 223 Q CB -0.679 27.946 28.738 -0.187 0.000 0.903 223 Q HN 0.646 nan 8.270 nan 0.000 0.433 224 T N 0.080 114.351 114.554 -0.472 0.000 2.777 224 T HA -0.030 4.314 4.350 -0.010 0.000 0.266 224 T C 1.707 175.898 174.700 -0.848 0.000 1.040 224 T CA 1.162 62.879 62.100 -0.638 0.000 1.141 224 T CB -0.504 67.968 68.868 -0.660 0.000 0.868 224 T HN 0.436 nan 8.240 nan 0.000 0.444 225 A N 1.802 124.218 122.820 -0.674 0.000 1.940 225 A HA -0.143 4.172 4.320 -0.010 0.000 0.219 225 A C 2.253 179.670 177.584 -0.278 0.000 1.176 225 A CA 1.668 53.438 52.037 -0.445 0.000 0.631 225 A CB -0.460 18.358 19.000 -0.304 0.000 0.814 225 A HN 0.441 nan 8.150 nan 0.000 0.446 226 K N -0.138 120.109 120.400 -0.253 0.000 2.057 226 K HA -0.195 4.119 4.320 -0.010 0.000 0.207 226 K C 2.094 178.608 176.600 -0.143 0.000 1.049 226 K CA 1.703 57.890 56.287 -0.166 0.000 0.931 226 K CB -0.153 32.262 32.500 -0.141 0.000 0.714 226 K HN 0.860 nan 8.250 nan 0.000 0.440 227 E N 0.385 120.485 120.200 -0.167 0.000 2.158 227 E HA -0.116 4.228 4.350 -0.010 0.000 0.191 227 E C 1.832 178.449 176.600 0.029 0.000 0.982 227 E CA 0.576 56.929 56.400 -0.079 0.000 0.823 227 E CB -0.410 29.253 29.700 -0.062 0.000 0.766 227 E HN 0.315 nan 8.360 nan 0.000 0.468 228 F N 0.774 120.578 119.950 -0.243 0.000 2.091 228 F HA -0.221 4.300 4.527 -0.010 0.000 0.299 228 F C 2.234 177.830 175.800 -0.340 0.000 1.103 228 F CA 0.303 58.082 58.000 -0.368 0.000 1.228 228 F CB -0.111 38.479 39.000 -0.684 0.000 0.984 228 F HN 0.058 nan 8.300 nan 0.000 0.477 229 I N 0.612 121.110 120.570 -0.120 0.000 2.286 229 I HA -0.270 3.894 4.170 -0.010 0.000 0.248 229 I C 2.068 177.980 176.117 -0.341 0.000 1.115 229 I CA 1.502 62.621 61.300 -0.301 0.000 1.392 229 I CB -0.646 37.213 38.000 -0.235 0.000 1.065 229 I HN -0.009 nan 8.210 nan 0.000 0.418 230 K N -0.207 120.083 120.400 -0.184 0.000 2.097 230 K HA -0.101 4.213 4.320 -0.010 0.000 0.205 230 K C 2.020 178.539 176.600 -0.136 0.000 1.050 230 K CA 1.069 57.271 56.287 -0.141 0.000 0.938 230 K CB -0.107 32.352 32.500 -0.069 0.000 0.718 230 K HN 0.194 nan 8.250 nan 0.000 0.442 231 I N 1.373 121.877 120.570 -0.109 0.000 2.202 231 I HA -0.227 3.937 4.170 -0.010 0.000 0.242 231 I C 2.319 178.303 176.117 -0.222 0.000 1.091 231 I CA 1.385 62.642 61.300 -0.072 0.000 1.368 231 I CB -0.798 37.225 38.000 0.039 0.000 1.058 231 I HN 0.128 nan 8.210 nan 0.000 0.410 232 I N 0.729 120.985 120.570 -0.524 0.000 2.127 232 I HA -0.339 3.825 4.170 -0.010 0.000 0.241 232 I C 2.638 178.541 176.117 -0.356 0.000 1.075 232 I CA 1.631 62.420 61.300 -0.852 0.000 1.334 232 I CB -0.381 36.969 38.000 -1.084 0.000 1.040 232 I HN 0.300 nan 8.210 nan 0.000 0.405 233 E N 1.143 121.069 120.200 -0.457 0.000 2.049 233 E HA -0.332 4.012 4.350 -0.010 0.000 0.198 233 E C 1.933 178.516 176.600 -0.029 0.000 1.007 233 E CA 2.118 58.369 56.400 -0.248 0.000 0.809 233 E CB -0.140 29.388 29.700 -0.287 0.000 0.749 233 E HN 0.401 nan 8.360 nan 0.000 0.450 234 N N -0.159 118.521 118.700 -0.034 0.000 2.120 234 N HA -0.148 4.586 4.740 -0.010 0.000 0.188 234 N C 1.589 177.172 175.510 0.122 0.000 1.024 234 N CA 1.791 54.865 53.050 0.041 0.000 0.852 234 N CB -0.237 38.270 38.487 0.033 0.000 1.003 234 N HN 0.245 nan 8.380 nan 0.000 0.424 235 A N 0.226 123.150 122.820 0.174 0.000 1.929 235 A HA -0.048 4.266 4.320 -0.010 0.000 0.216 235 A C 1.984 179.796 177.584 0.381 0.000 1.176 235 A CA 1.263 53.479 52.037 0.298 0.000 0.628 235 A CB -0.460 18.834 19.000 0.490 0.000 0.816 235 A HN 0.490 nan 8.150 nan 0.000 0.444 236 E N -0.123 120.337 120.200 0.433 0.000 2.158 236 E HA -0.121 4.223 4.350 -0.010 0.000 0.191 236 E C 1.556 178.401 176.600 0.408 0.000 0.982 236 E CA 0.710 57.457 56.400 0.577 0.000 0.823 236 E CB -0.162 29.955 29.700 0.695 0.000 0.766 236 E HN 0.491 nan 8.360 nan 0.000 0.468 237 N N 1.374 120.214 118.700 0.233 0.000 2.120 237 N HA -0.198 4.536 4.740 -0.010 0.000 0.188 237 N C 1.667 177.278 175.510 0.168 0.000 1.024 237 N CA 0.988 54.123 53.050 0.142 0.000 0.852 237 N CB -0.202 38.332 38.487 0.078 0.000 1.003 237 N HN 0.267 nan 8.380 nan 0.000 0.424 238 E N -0.614 119.704 120.200 0.195 0.000 2.077 238 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 238 E C 1.759 178.503 176.600 0.240 0.000 0.989 238 E CA 0.848 57.358 56.400 0.182 0.000 0.800 238 E CB -0.120 29.681 29.700 0.169 0.000 0.746 238 E HN 0.377 nan 8.360 nan 0.000 0.452 239 Y N 1.475 121.872 120.300 0.161 0.000 2.163 239 Y HA -0.203 4.341 4.550 -0.010 0.000 0.288 239 Y C 2.294 178.297 175.900 0.172 0.000 1.136 239 Y CA 2.151 60.344 58.100 0.155 0.000 1.147 239 Y CB -0.650 37.933 38.460 0.206 0.000 0.987 239 Y HN 0.071 nan 8.280 nan 0.000 0.509 240 Q N -0.735 119.164 119.800 0.166 0.000 2.084 240 Q HA -0.171 4.163 4.340 -0.010 0.000 0.202 240 Q C 1.960 177.974 176.000 0.022 0.000 0.978 240 Q CA 2.483 58.304 55.803 0.030 0.000 0.844 240 Q CB -0.162 28.633 28.738 0.095 0.000 0.898 240 Q HN 0.485 nan 8.270 nan 0.000 0.426 241 T N 0.394 114.985 114.554 0.062 0.000 2.777 241 T HA -0.096 4.248 4.350 -0.010 0.000 0.266 241 T C 1.774 176.502 174.700 0.047 0.000 1.040 241 T CA 1.173 63.304 62.100 0.052 0.000 1.141 241 T CB -0.397 68.505 68.868 0.058 0.000 0.868 241 T HN 0.471 nan 8.240 nan 0.000 0.444 242 A N 0.965 123.820 122.820 0.059 0.000 1.933 242 A HA -0.027 4.287 4.320 -0.010 0.000 0.218 242 A C 2.264 179.849 177.584 0.002 0.000 1.175 242 A CA 1.170 53.235 52.037 0.046 0.000 0.628 242 A CB -0.797 18.253 19.000 0.084 0.000 0.814 242 A HN 0.511 nan 8.150 nan 0.000 0.444 243 I N 0.376 120.913 120.570 -0.054 0.000 2.179 243 I HA -0.275 3.890 4.170 -0.010 0.000 0.242 243 I C 2.971 179.121 176.117 0.055 0.000 1.088 243 I CA 1.763 63.002 61.300 -0.101 0.000 1.357 243 I CB -0.172 37.716 38.000 -0.186 0.000 1.051 243 I HN 0.527 nan 8.210 nan 0.000 0.409 244 S N 0.148 115.924 115.700 0.126 0.000 2.383 244 S HA -0.185 4.280 4.470 -0.010 0.000 0.227 244 S C 1.811 176.496 174.600 0.142 0.000 1.026 244 S CA 1.139 59.461 58.200 0.203 0.000 0.981 244 S CB -0.455 62.801 63.200 0.092 0.000 0.818 244 S HN 0.465 nan 8.310 nan 0.000 0.472 245 E N 1.344 121.589 120.200 0.075 0.000 2.118 245 E HA -0.150 4.194 4.350 -0.010 0.000 0.195 245 E C 2.026 178.654 176.600 0.046 0.000 0.992 245 E CA 1.263 57.695 56.400 0.054 0.000 0.804 245 E CB -0.266 29.456 29.700 0.037 0.000 0.741 245 E HN 0.620 nan 8.360 nan 0.000 0.458 246 N N -0.258 118.449 118.700 0.012 0.000 2.270 246 N HA -0.136 4.598 4.740 -0.010 0.000 0.181 246 N C 1.319 176.805 175.510 -0.041 0.000 1.016 246 N CA 0.990 54.015 53.050 -0.042 0.000 0.870 246 N CB -0.092 38.327 38.487 -0.114 0.000 0.979 246 N HN 0.213 nan 8.380 nan 0.000 0.431 247 Y N 0.160 120.445 120.300 -0.024 0.000 2.128 247 Y HA -0.245 4.299 4.550 -0.010 0.000 0.284 247 Y C 2.560 178.451 175.900 -0.016 0.000 1.154 247 Y CA 1.516 59.599 58.100 -0.029 0.000 1.149 247 Y CB -0.186 38.250 38.460 -0.041 0.000 0.976 247 Y HN 0.178 nan 8.280 nan 0.000 0.505 248 Q N -0.027 119.870 119.800 0.162 0.000 2.084 248 Q HA -0.153 4.181 4.340 -0.010 0.000 0.202 248 Q C 2.087 178.131 176.000 0.074 0.000 0.978 248 Q CA 2.486 58.345 55.803 0.093 0.000 0.844 248 Q CB -0.580 28.197 28.738 0.064 0.000 0.898 248 Q HN 0.344 nan 8.270 nan 0.000 0.426 249 T N 0.304 114.892 114.554 0.056 0.000 2.708 249 T HA -0.131 4.213 4.350 -0.010 0.000 0.266 249 T C 1.758 176.487 174.700 0.049 0.000 1.037 249 T CA 1.682 63.806 62.100 0.041 0.000 1.146 249 T CB -0.206 68.675 68.868 0.022 0.000 0.865 249 T HN 0.301 nan 8.240 nan 0.000 0.435 250 M N 0.938 120.562 119.600 0.039 0.000 2.117 250 M HA -0.093 4.382 4.480 -0.010 0.000 0.262 250 M C 2.730 179.089 176.300 0.099 0.000 1.065 250 M CA 1.182 56.507 55.300 0.042 0.000 1.114 250 M CB -0.475 32.117 32.600 -0.014 0.000 1.361 250 M HN 0.221 nan 8.290 nan 0.000 0.408 251 S N 1.088 116.856 115.700 0.112 0.000 2.356 251 S HA -0.186 4.278 4.470 -0.010 0.000 0.223 251 S C 1.323 176.021 174.600 0.162 0.000 1.032 251 S CA 2.151 60.443 58.200 0.155 0.000 1.005 251 S CB -0.353 62.919 63.200 0.120 0.000 0.867 251 S HN 0.644 nan 8.310 nan 0.000 0.449 252 D N -1.165 119.299 120.400 0.106 0.000 2.354 252 D HA 0.112 4.746 4.640 -0.010 0.000 0.209 252 D C 1.398 177.740 176.300 0.071 0.000 1.015 252 D CA 0.864 54.912 54.000 0.080 0.000 0.867 252 D CB -0.241 40.591 40.800 0.053 0.000 0.933 252 D HN 0.399 nan 8.370 nan 0.000 0.520 253 T N -1.432 113.170 114.554 0.081 0.000 3.280 253 T HA 0.040 4.385 4.350 -0.010 0.000 0.256 253 T C 1.753 176.504 174.700 0.085 0.000 0.995 253 T CA 0.831 62.970 62.100 0.065 0.000 1.144 253 T CB -0.253 68.642 68.868 0.045 0.000 1.140 253 T HN 0.026 nan 8.240 nan 0.000 0.423 254 T N 2.839 117.449 114.554 0.094 0.000 2.746 254 T HA -0.016 4.328 4.350 -0.010 0.000 0.267 254 T C 1.577 176.387 174.700 0.183 0.000 1.039 254 T CA 0.891 63.051 62.100 0.099 0.000 1.142 254 T CB -0.433 68.472 68.868 0.062 0.000 0.866 254 T HN 0.137 nan 8.240 nan 0.000 0.444 255 F N 2.446 122.406 119.950 0.016 0.000 2.126 255 F HA -0.030 4.491 4.527 -0.009 0.000 0.299 255 F C 2.260 178.070 175.800 0.017 0.000 1.096 255 F CA 0.974 58.986 58.000 0.020 0.000 1.255 255 F CB -0.582 38.433 39.000 0.024 0.000 0.997 255 F HN 0.064 nan 8.300 nan 0.000 0.479 256 K N 0.032 120.497 120.400 0.108 0.000 2.103 256 K HA -0.143 4.171 4.320 -0.010 0.000 0.207 256 K C 2.069 178.669 176.600 0.000 0.000 1.048 256 K CA 1.235 57.510 56.287 -0.020 0.000 0.930 256 K CB -0.290 32.209 32.500 -0.002 0.000 0.716 256 K HN 0.224 nan 8.250 nan 0.000 0.444 257 A N 0.781 123.629 122.820 0.046 0.000 2.119 257 A HA -0.018 4.296 4.320 -0.010 0.000 0.217 257 A C 1.900 179.512 177.584 0.046 0.000 1.153 257 A CA 0.786 52.846 52.037 0.038 0.000 0.692 257 A CB -0.221 18.805 19.000 0.044 0.000 0.799 257 A HN 0.263 nan 8.150 nan 0.000 0.458 258 L N -1.760 119.511 121.223 0.080 0.000 2.062 258 L HA 0.143 4.477 4.340 -0.010 0.000 0.202 258 L C 1.494 178.380 176.870 0.028 0.000 1.079 258 L CA 0.670 55.563 54.840 0.088 0.000 0.755 258 L CB -0.015 42.158 42.059 0.189 0.000 0.913 258 L HN 0.317 nan 8.230 nan 0.000 0.445 259 R N 0.001 120.475 120.500 -0.044 0.000 2.538 259 R HA 0.366 4.700 4.340 -0.010 0.000 0.292 259 R C -0.799 175.380 176.300 -0.202 0.000 1.008 259 R CA -0.638 55.393 56.100 -0.115 0.000 0.896 259 R CB 1.629 31.854 30.300 -0.126 0.000 1.187 259 R HN 0.085 nan 8.270 nan 0.000 0.440 260 R N 1.880 122.303 120.500 -0.127 0.000 2.774 260 R HA 0.019 4.353 4.340 -0.010 0.000 0.269 260 R C 1.012 177.221 176.300 -0.151 0.000 1.068 260 R CA -0.052 55.975 56.100 -0.121 0.000 1.180 260 R CB 0.633 30.890 30.300 -0.071 0.000 1.077 260 R HN 0.651 nan 8.270 nan 0.000 0.513 261 Q N 0.132 119.854 119.800 -0.129 0.000 2.123 261 Q HA 0.062 4.396 4.340 -0.010 0.000 0.199 261 Q C 0.132 176.094 176.000 -0.063 0.000 0.966 261 Q CA 1.007 56.747 55.803 -0.104 0.000 0.845 261 Q CB 0.304 28.997 28.738 -0.076 0.000 0.907 261 Q HN 0.387 nan 8.270 nan 0.000 0.439 262 L N -0.468 120.723 121.223 -0.053 0.000 2.415 262 L HA 0.444 4.778 4.340 -0.010 0.000 0.256 262 L C -2.444 174.401 176.870 -0.042 0.000 1.010 262 L CA -2.439 52.378 54.840 -0.039 0.000 0.826 262 L CB 2.100 44.142 42.059 -0.029 0.000 1.405 262 L HN -0.130 nan 8.230 nan 0.000 0.410 263 P HA 0.057 nan 4.420 nan 0.000 0.271 263 P C 0.877 178.154 177.300 -0.039 0.000 1.244 263 P CA -0.426 62.646 63.100 -0.047 0.000 0.793 263 P CB 0.646 32.310 31.700 -0.060 0.000 0.984 264 V N 0.265 120.157 119.914 -0.037 0.000 2.380 264 V HA -0.250 3.864 4.120 -0.010 0.000 0.251 264 V C 2.185 178.262 176.094 -0.029 0.000 1.063 264 V CA 2.796 65.077 62.300 -0.030 0.000 1.055 264 V CB -1.787 30.019 31.823 -0.028 0.000 0.657 264 V HN 0.790 nan 8.190 nan 0.000 0.455 265 T N -2.779 111.755 114.554 -0.034 0.000 3.160 265 T HA -0.041 4.304 4.350 -0.010 0.000 0.257 265 T C 1.120 175.803 174.700 -0.028 0.000 1.147 265 T CA 0.337 62.418 62.100 -0.032 0.000 1.064 265 T CB -0.303 68.542 68.868 -0.038 0.000 0.949 265 T HN 0.579 nan 8.240 nan 0.000 0.526 266 R N 0.729 121.212 120.500 -0.028 0.000 3.953 266 R HA -0.137 4.197 4.340 -0.010 0.000 0.340 266 R C -0.283 176.004 176.300 -0.021 0.000 1.195 266 R CA 1.119 57.205 56.100 -0.023 0.000 0.929 266 R CB -3.077 27.212 30.300 -0.018 0.000 1.402 266 R HN 0.775 nan 8.270 nan 0.000 0.540 267 T N -2.243 112.294 114.554 -0.027 0.000 2.856 267 T HA 0.516 4.860 4.350 -0.010 0.000 0.283 267 T C 0.121 174.803 174.700 -0.030 0.000 1.008 267 T CA -1.184 60.902 62.100 -0.024 0.000 0.997 267 T CB 2.493 71.346 68.868 -0.025 0.000 0.992 267 T HN 0.059 nan 8.240 nan 0.000 0.454 268 K N 1.936 122.330 120.400 -0.010 0.000 2.559 268 K HA 0.139 4.454 4.320 -0.010 0.000 0.279 268 K C 0.349 176.927 176.600 -0.036 0.000 0.967 268 K CA -0.042 56.247 56.287 0.003 0.000 1.000 268 K CB 0.183 32.710 32.500 0.045 0.000 0.890 268 K HN 0.542 nan 8.250 nan 0.000 0.501 269 I N 1.748 122.267 120.570 -0.085 0.000 2.813 269 I HA -0.128 4.036 4.170 -0.010 0.000 0.287 269 I C 0.622 176.600 176.117 -0.232 0.000 1.196 269 I CA 0.334 61.467 61.300 -0.278 0.000 1.421 269 I CB 0.362 37.992 38.000 -0.617 0.000 1.365 269 I HN 0.557 nan 8.210 nan 0.000 0.591 270 D N 5.295 125.547 120.400 -0.247 0.000 2.456 270 D HA 0.091 4.725 4.640 -0.010 0.000 0.219 270 D C 0.402 176.616 176.300 -0.144 0.000 1.126 270 D CA -0.261 53.670 54.000 -0.114 0.000 0.890 270 D CB 0.357 41.114 40.800 -0.071 0.000 1.025 270 D HN 0.323 nan 8.370 nan 0.000 0.511 271 W N 2.571 123.870 121.300 -0.003 0.000 2.425 271 W HA -0.084 4.570 4.660 -0.010 0.000 0.277 271 W C 1.768 178.286 176.519 -0.002 0.000 1.231 271 W CA 0.021 57.364 57.345 -0.003 0.000 1.248 271 W CB -0.125 29.333 29.460 -0.002 0.000 1.117 271 W HN 0.362 nan 8.180 nan 0.000 0.568 272 N N 0.569 119.375 118.700 0.178 0.000 2.106 272 N HA -0.174 4.560 4.740 -0.010 0.000 0.188 272 N C 1.605 177.149 175.510 0.056 0.000 1.029 272 N CA 1.497 54.609 53.050 0.104 0.000 0.848 272 N CB -0.858 37.673 38.487 0.074 0.000 1.007 272 N HN 0.153 nan 8.380 nan 0.000 0.423 273 K N 1.043 121.455 120.400 0.021 0.000 2.020 273 K HA -0.086 4.228 4.320 -0.010 0.000 0.212 273 K C 1.955 178.544 176.600 -0.018 0.000 1.050 273 K CA 1.181 57.462 56.287 -0.010 0.000 0.929 273 K CB -0.294 32.183 32.500 -0.038 0.000 0.714 273 K HN 0.102 nan 8.250 nan 0.000 0.443 274 I N 1.282 121.825 120.570 -0.046 0.000 2.248 274 I HA -0.255 3.910 4.170 -0.010 0.000 0.248 274 I C 1.368 177.497 176.117 0.021 0.000 1.107 274 I CA 0.763 62.033 61.300 -0.051 0.000 1.373 274 I CB -0.136 37.777 38.000 -0.144 0.000 1.055 274 I HN 0.172 nan 8.210 nan 0.000 0.418 275 L N 0.000 121.261 121.223 0.064 0.000 2.949 275 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 275 L CA 0.000 54.883 54.840 0.072 0.000 0.813 275 L CB 0.000 42.121 42.059 0.103 0.000 0.961 275 L HN 0.000 nan 8.230 nan 0.000 0.502