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 3kl3_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASDVTVNVSA EKQVIRGFGG MNHPAWAGDL TAAQRETAFG NGQNQLGFSI DATA SEQUENCE LRIHVDENRN NWYKEVETAK SAVKHGAIVF ASPWNPPSDM VETFNRNGDT DATA SEQUENCE SAKRLKYNKY AAYAQHLNDF VTFMKNNGVN LYAISVQNEP DYAHEWTWWT DATA SEQUENCE PQEILRFMRE NAGSINARVI APESFQYLKN LSDPILNDPQ ALANMDILGT DATA SEQUENCE HLYGTQVSQF PYPLFKQKGA GKDLWMTEVY YPNSDTNSAD RWPEALDVSQ DATA SEQUENCE HIHNAMVEGD FQAYVWWYIR RSYGPMKEDG TISKRGYNMA HFSKFVRPGY DATA SEQUENCE VRIDATKNPN ANVYVSAYKG DNKVVIVAIN KSNTGVNQNF VLQNGSASNV DATA SEQUENCE SRWITSSSSN LQPGTNLTVS GNHFWAHLPA QSVTTFVVNR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.511 177.584 -0.122 0.000 1.274 2 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 2 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 3 S N 0.362 115.994 115.700 -0.113 0.000 2.395 3 S HA 0.002 4.470 4.470 -0.003 0.000 0.225 3 S C 0.363 174.705 174.600 -0.430 0.000 1.027 3 S CA 1.134 59.226 58.200 -0.179 0.000 0.965 3 S CB -0.128 63.079 63.200 0.012 0.000 0.812 3 S HN 0.753 nan 8.310 nan 0.000 0.482 4 D N 1.401 121.584 120.400 -0.362 0.000 2.277 4 D HA 0.353 4.991 4.640 -0.003 0.000 0.249 4 D C -0.806 175.264 176.300 -0.384 0.000 1.134 4 D CA 0.050 53.795 54.000 -0.426 0.000 0.863 4 D CB 1.289 41.908 40.800 -0.302 0.000 1.143 4 D HN -0.097 nan 8.370 nan 0.000 0.458 5 V N 3.169 122.788 119.914 -0.492 0.000 2.347 5 V HA 0.243 4.361 4.120 -0.003 0.000 0.280 5 V C 0.368 176.330 176.094 -0.220 0.000 1.021 5 V CA -0.600 61.491 62.300 -0.348 0.000 0.847 5 V CB 1.607 33.156 31.823 -0.457 0.000 0.990 5 V HN 0.486 nan 8.190 nan 0.000 0.444 6 T N 5.171 119.648 114.554 -0.128 0.000 2.729 6 T HA 0.359 4.707 4.350 -0.003 0.000 0.296 6 T C -0.054 174.633 174.700 -0.021 0.000 0.928 6 T CA -0.122 61.934 62.100 -0.074 0.000 1.045 6 T CB 0.849 69.679 68.868 -0.062 0.000 0.902 6 T HN 0.354 nan 8.240 nan 0.000 0.500 7 V N 5.122 125.038 119.914 0.003 0.000 2.311 7 V HA 0.336 4.454 4.120 -0.003 0.000 0.275 7 V C 0.229 176.337 176.094 0.025 0.000 1.022 7 V CA -1.017 61.303 62.300 0.032 0.000 0.830 7 V CB 0.914 32.778 31.823 0.068 0.000 1.012 7 V HN 0.723 nan 8.190 nan 0.000 0.452 8 N N 4.561 123.271 118.700 0.016 0.000 2.527 8 N HA 0.206 4.944 4.740 -0.003 0.000 0.236 8 N C 0.662 176.183 175.510 0.019 0.000 0.999 8 N CA -0.274 52.785 53.050 0.014 0.000 0.935 8 N CB 1.792 40.283 38.487 0.007 0.000 1.132 8 N HN 0.310 nan 8.380 nan 0.000 0.511 9 V N 2.172 122.101 119.914 0.026 0.000 2.913 9 V HA -0.110 4.008 4.120 -0.003 0.000 0.260 9 V C 1.789 177.897 176.094 0.023 0.000 1.098 9 V CA 1.361 63.678 62.300 0.029 0.000 1.121 9 V CB -0.435 31.408 31.823 0.034 0.000 0.714 9 V HN 0.566 nan 8.190 nan 0.000 0.487 10 S N -0.240 115.471 115.700 0.018 0.000 2.478 10 S HA 0.270 4.738 4.470 -0.003 0.000 0.222 10 S C 1.280 175.888 174.600 0.014 0.000 1.008 10 S CA 0.545 58.754 58.200 0.015 0.000 0.928 10 S CB 0.020 63.228 63.200 0.012 0.000 0.781 10 S HN 0.556 nan 8.310 nan 0.000 0.518 11 A N 2.257 125.085 122.820 0.013 0.000 2.798 11 A HA 0.381 4.699 4.320 -0.003 0.000 0.316 11 A C -0.101 177.492 177.584 0.015 0.000 1.506 11 A CA -0.379 51.665 52.037 0.011 0.000 1.162 11 A CB -0.098 18.907 19.000 0.007 0.000 1.138 11 A HN 0.329 nan 8.150 nan 0.000 0.532 12 E N 1.806 122.018 120.200 0.020 0.000 2.331 12 E HA 0.267 4.615 4.350 -0.003 0.000 0.272 12 E C 0.264 176.883 176.600 0.032 0.000 1.036 12 E CA -0.362 56.056 56.400 0.030 0.000 0.864 12 E CB 1.174 30.896 29.700 0.036 0.000 1.035 12 E HN 0.529 nan 8.360 nan 0.000 0.408 13 K N 1.356 121.781 120.400 0.042 0.000 3.705 13 K HA 0.141 4.459 4.320 -0.003 0.000 0.259 13 K C 0.146 176.790 176.600 0.073 0.000 0.995 13 K CA -0.410 55.905 56.287 0.047 0.000 1.722 13 K CB -0.299 32.222 32.500 0.036 0.000 3.149 13 K HN 0.525 nan 8.250 nan 0.000 0.897 14 Q N 1.881 121.737 119.800 0.094 0.000 2.306 14 Q HA 0.240 4.578 4.340 -0.003 0.000 0.241 14 Q C -0.338 175.750 176.000 0.146 0.000 0.948 14 Q CA -0.312 55.560 55.803 0.115 0.000 0.886 14 Q CB 0.999 29.805 28.738 0.114 0.000 1.227 14 Q HN 0.120 nan 8.270 nan 0.000 0.457 15 V N 3.170 123.167 119.914 0.137 0.000 2.583 15 V HA 0.164 4.282 4.120 -0.003 0.000 0.287 15 V C 0.464 176.635 176.094 0.130 0.000 1.051 15 V CA -0.658 61.730 62.300 0.147 0.000 1.010 15 V CB 0.852 32.753 31.823 0.129 0.000 0.988 15 V HN 0.675 nan 8.190 nan 0.000 0.478 16 I N 5.973 126.623 120.570 0.134 0.000 2.325 16 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 16 I C 1.185 177.264 176.117 -0.063 0.000 1.019 16 I CA -0.163 61.147 61.300 0.018 0.000 1.302 16 I CB 1.338 39.376 38.000 0.062 0.000 1.401 16 I HN 0.652 nan 8.210 nan 0.000 0.485 17 R N 3.958 124.332 120.500 -0.209 0.000 2.100 17 R HA 0.299 4.637 4.340 -0.003 0.000 0.220 17 R C 0.918 176.985 176.300 -0.388 0.000 1.091 17 R CA 0.437 56.376 56.100 -0.269 0.000 0.986 17 R CB 0.032 30.105 30.300 -0.379 0.000 0.888 17 R HN 0.889 nan 8.270 nan 0.000 0.444 18 G N -0.633 107.808 108.800 -0.599 0.000 2.350 18 G HA2 0.238 4.196 3.960 -0.003 0.000 0.282 18 G HA3 0.238 4.196 3.960 -0.003 0.000 0.282 18 G C -1.682 172.635 174.900 -0.971 0.000 1.314 18 G CA -0.996 43.750 45.100 -0.590 0.000 0.915 18 G HN -0.002 nan 8.290 nan 0.000 0.499 19 F N -0.054 119.759 119.950 -0.228 0.000 2.578 19 F HA 0.835 5.360 4.527 -0.003 0.000 0.311 19 F C 0.810 176.338 175.800 -0.452 0.000 1.094 19 F CA 0.441 58.277 58.000 -0.274 0.000 0.923 19 F CB 2.447 41.315 39.000 -0.221 0.000 1.230 19 F HN 1.115 nan 8.300 nan 0.000 0.450 20 G N 0.121 108.676 108.800 -0.408 0.000 2.588 20 G HA2 0.678 4.636 3.960 -0.003 0.000 0.281 20 G HA3 0.678 4.636 3.960 -0.003 0.000 0.281 20 G C -1.156 173.534 174.900 -0.351 0.000 1.223 20 G CA -0.148 44.590 45.100 -0.602 0.000 0.871 20 G HN 1.050 nan 8.290 nan 0.000 0.492 21 G N -1.444 107.403 108.800 0.078 0.000 2.600 21 G HA2 0.622 4.580 3.960 -0.003 0.000 0.293 21 G HA3 0.622 4.580 3.960 -0.003 0.000 0.293 21 G C -1.371 173.675 174.900 0.244 0.000 1.408 21 G CA -0.320 44.949 45.100 0.282 0.000 0.782 21 G HN 0.891 nan 8.290 nan 0.000 0.482 22 M N 0.538 120.276 119.600 0.231 0.000 2.367 22 M HA 0.672 5.150 4.480 -0.003 0.000 0.339 22 M C -0.653 175.708 176.300 0.102 0.000 1.177 22 M CA -0.688 54.682 55.300 0.117 0.000 1.068 22 M CB 1.531 34.148 32.600 0.027 0.000 1.602 22 M HN 0.556 nan 8.290 nan 0.000 0.457 23 N N 1.655 120.394 118.700 0.065 0.000 2.399 23 N HA 0.312 5.050 4.740 -0.003 0.000 0.284 23 N C -2.024 173.485 175.510 -0.001 0.000 1.025 23 N CA -0.393 52.688 53.050 0.052 0.000 0.885 23 N CB 0.781 39.315 38.487 0.079 0.000 1.339 23 N HN 0.653 nan 8.380 nan 0.000 0.487 24 H N 4.960 123.965 119.070 -0.110 0.000 2.953 24 H HA 0.344 4.897 4.556 -0.004 0.000 0.290 24 H C -2.139 173.081 175.328 -0.181 0.000 1.113 24 H CA -1.886 54.032 56.048 -0.217 0.000 1.454 24 H CB 1.700 31.256 29.762 -0.342 0.000 1.525 24 H HN 0.524 nan 8.280 nan 0.000 0.505 25 P HA -0.142 nan 4.420 nan 0.000 0.215 25 P C 1.343 178.683 177.300 0.068 0.000 1.157 25 P CA 1.982 65.088 63.100 0.009 0.000 0.868 25 P CB 0.329 32.019 31.700 -0.018 0.000 0.788 26 A N -1.028 121.879 122.820 0.145 0.000 1.851 26 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 26 A C 2.098 179.829 177.584 0.246 0.000 1.195 26 A CA 1.729 53.882 52.037 0.193 0.000 0.622 26 A CB -1.927 17.208 19.000 0.225 0.000 0.831 26 A HN 0.175 nan 8.150 nan 0.000 0.444 27 W N -1.242 119.981 121.300 -0.129 0.000 2.443 27 W HA 0.290 4.947 4.660 -0.004 0.000 0.296 27 W C 2.533 178.846 176.519 -0.344 0.000 1.202 27 W CA 0.867 58.015 57.345 -0.328 0.000 1.312 27 W CB -0.763 28.301 29.460 -0.660 0.000 1.120 27 W HN 0.425 nan 8.180 nan 0.000 0.536 28 A N -1.144 121.561 122.820 -0.191 0.000 2.259 28 A HA 0.555 4.873 4.320 -0.003 0.000 0.213 28 A C 1.039 178.481 177.584 -0.236 0.000 1.209 28 A CA 0.778 52.545 52.037 -0.449 0.000 0.910 28 A CB -0.379 18.008 19.000 -1.022 0.000 0.946 28 A HN 0.452 nan 8.150 nan 0.000 0.497 29 G N 0.139 108.868 108.800 -0.118 0.000 2.879 29 G HA2 0.027 3.985 3.960 -0.003 0.000 0.686 29 G HA3 0.027 3.985 3.960 -0.003 0.000 0.686 29 G C -0.836 174.020 174.900 -0.074 0.000 1.115 29 G CA -0.142 44.914 45.100 -0.073 0.000 0.770 29 G HN 0.403 nan 8.290 nan 0.000 0.601 30 D N 0.165 120.542 120.400 -0.037 0.000 2.400 30 D HA 0.328 4.966 4.640 -0.003 0.000 0.238 30 D C 1.489 177.767 176.300 -0.037 0.000 1.157 30 D CA -0.077 53.909 54.000 -0.025 0.000 0.889 30 D CB 0.472 41.272 40.800 -0.000 0.000 1.199 30 D HN 0.531 nan 8.370 nan 0.000 0.436 31 L N 1.966 123.170 121.223 -0.031 0.000 2.485 31 L HA 0.115 4.453 4.340 -0.003 0.000 0.275 31 L C 1.330 178.184 176.870 -0.026 0.000 1.207 31 L CA -0.179 54.632 54.840 -0.048 0.000 0.855 31 L CB 0.308 42.332 42.059 -0.058 0.000 1.114 31 L HN 0.516 nan 8.230 nan 0.000 0.485 32 T N -0.280 114.250 114.554 -0.040 0.000 2.754 32 T HA 0.316 4.665 4.350 -0.003 0.000 0.286 32 T C 1.239 175.930 174.700 -0.015 0.000 0.997 32 T CA -0.216 61.870 62.100 -0.023 0.000 0.982 32 T CB 1.244 70.092 68.868 -0.032 0.000 1.027 32 T HN 0.638 nan 8.240 nan 0.000 0.529 33 A N 0.853 123.673 122.820 0.000 0.000 1.908 33 A HA 0.123 4.441 4.320 -0.003 0.000 0.218 33 A C 2.617 180.201 177.584 -0.001 0.000 1.181 33 A CA 1.965 54.010 52.037 0.014 0.000 0.627 33 A CB -1.558 17.454 19.000 0.019 0.000 0.818 33 A HN 1.269 nan 8.150 nan 0.000 0.445 34 A N -1.260 121.546 122.820 -0.024 0.000 2.067 34 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 34 A C 2.040 179.571 177.584 -0.087 0.000 1.156 34 A CA 1.325 53.336 52.037 -0.043 0.000 0.683 34 A CB -0.346 18.628 19.000 -0.042 0.000 0.808 34 A HN 0.661 nan 8.150 nan 0.000 0.455 35 Q N -0.612 119.128 119.800 -0.101 0.000 2.137 35 Q HA -0.059 4.279 4.340 -0.003 0.000 0.198 35 Q C 2.213 178.072 176.000 -0.234 0.000 0.960 35 Q CA 0.993 56.697 55.803 -0.165 0.000 0.847 35 Q CB -0.079 28.570 28.738 -0.147 0.000 0.915 35 Q HN 0.621 nan 8.270 nan 0.000 0.448 36 R N 0.572 120.983 120.500 -0.148 0.000 2.091 36 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 36 R C 2.108 178.297 176.300 -0.185 0.000 1.136 36 R CA 1.125 57.152 56.100 -0.122 0.000 0.959 36 R CB -0.096 30.268 30.300 0.108 0.000 0.856 36 R HN 0.200 nan 8.270 nan 0.000 0.437 37 E N 0.026 120.153 120.200 -0.122 0.000 2.077 37 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 37 E C 2.038 178.464 176.600 -0.290 0.000 0.989 37 E CA 1.592 57.890 56.400 -0.170 0.000 0.800 37 E CB -0.176 29.497 29.700 -0.045 0.000 0.746 37 E HN 0.311 nan 8.360 nan 0.000 0.452 38 T N 1.026 115.409 114.554 -0.285 0.000 2.746 38 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 38 T C 1.881 176.290 174.700 -0.484 0.000 1.039 38 T CA 1.412 63.314 62.100 -0.329 0.000 1.142 38 T CB -0.136 68.560 68.868 -0.285 0.000 0.866 38 T HN 0.254 nan 8.240 nan 0.000 0.444 39 A N 0.658 123.093 122.820 -0.642 0.000 1.897 39 A HA 0.109 4.427 4.320 -0.003 0.000 0.215 39 A C 1.657 178.775 177.584 -0.777 0.000 1.181 39 A CA 1.199 52.673 52.037 -0.938 0.000 0.620 39 A CB -0.513 17.728 19.000 -1.265 0.000 0.821 39 A HN 0.495 nan 8.150 nan 0.000 0.443 40 F N -0.344 119.410 119.950 -0.327 0.000 2.717 40 F HA 0.309 4.834 4.527 -0.003 0.000 0.297 40 F C 1.630 177.170 175.800 -0.434 0.000 1.113 40 F CA -0.610 57.207 58.000 -0.305 0.000 1.319 40 F CB -0.746 38.094 39.000 -0.267 0.000 1.097 40 F HN 0.168 nan 8.300 nan 0.000 0.595 41 G N 0.198 108.754 108.800 -0.407 0.000 2.594 41 G HA2 0.057 4.015 3.960 -0.003 0.000 0.243 41 G HA3 0.057 4.015 3.960 -0.003 0.000 0.243 41 G C 0.281 175.096 174.900 -0.142 0.000 1.229 41 G CA -0.131 44.831 45.100 -0.230 0.000 0.843 41 G HN 0.153 nan 8.290 nan 0.000 0.578 42 N N -0.163 118.484 118.700 -0.089 0.000 2.282 42 N HA 0.190 4.928 4.740 -0.003 0.000 0.240 42 N C 1.018 176.430 175.510 -0.163 0.000 1.182 42 N CA 0.146 53.108 53.050 -0.147 0.000 0.874 42 N CB 0.292 38.695 38.487 -0.140 0.000 1.126 42 N HN 0.595 nan 8.380 nan 0.000 0.516 43 G N -0.589 108.137 108.800 -0.123 0.000 2.553 43 G HA2 0.125 4.083 3.960 -0.003 0.000 0.278 43 G HA3 0.125 4.083 3.960 -0.003 0.000 0.278 43 G C -0.236 174.589 174.900 -0.125 0.000 1.349 43 G CA -0.416 44.622 45.100 -0.105 0.000 1.037 43 G HN 0.285 nan 8.290 nan 0.000 0.508 44 Q N 0.260 120.009 119.800 -0.085 0.000 2.315 44 Q HA -0.017 4.321 4.340 -0.003 0.000 0.289 44 Q C -0.054 175.907 176.000 -0.065 0.000 1.044 44 Q CA 0.087 55.851 55.803 -0.064 0.000 0.920 44 Q CB 0.294 29.017 28.738 -0.023 0.000 1.214 44 Q HN 0.538 nan 8.270 nan 0.000 0.392 45 N N 1.971 120.645 118.700 -0.043 0.000 2.710 45 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 45 N C -1.169 174.253 175.510 -0.147 0.000 1.059 45 N CA 1.129 54.154 53.050 -0.040 0.000 0.720 45 N CB -0.702 37.790 38.487 0.008 0.000 0.983 45 N HN 0.565 nan 8.380 nan 0.000 0.544 46 Q N -0.780 118.904 119.800 -0.194 0.000 2.387 46 Q HA 0.474 4.812 4.340 -0.003 0.000 0.273 46 Q C 1.214 177.012 176.000 -0.336 0.000 1.089 46 Q CA -0.817 54.825 55.803 -0.269 0.000 0.824 46 Q CB 1.423 30.025 28.738 -0.227 0.000 1.367 46 Q HN 0.117 nan 8.270 nan 0.000 0.443 47 L N 0.573 121.524 121.223 -0.453 0.000 2.240 47 L HA 0.077 4.415 4.340 -0.003 0.000 0.211 47 L C 1.087 177.789 176.870 -0.280 0.000 1.106 47 L CA 0.867 55.381 54.840 -0.542 0.000 0.793 47 L CB -0.122 41.258 42.059 -1.132 0.000 0.927 47 L HN 1.096 nan 8.230 nan 0.000 0.446 48 G N -0.183 108.498 108.800 -0.199 0.000 2.198 48 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.260 48 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.260 48 G C 0.092 175.121 174.900 0.215 0.000 1.025 48 G CA -0.357 44.720 45.100 -0.039 0.000 0.769 48 G HN 0.068 nan 8.290 nan 0.000 0.507 49 F N 1.309 121.274 119.950 0.025 0.000 2.538 49 F HA 0.372 4.898 4.527 -0.002 0.000 0.371 49 F C 1.709 177.638 175.800 0.215 0.000 1.087 49 F CA -0.463 57.627 58.000 0.150 0.000 1.250 49 F CB 1.289 40.394 39.000 0.174 0.000 1.110 49 F HN 0.231 nan 8.300 nan 0.000 0.570 50 S N 2.272 118.126 115.700 0.258 0.000 2.539 50 S HA 0.433 4.901 4.470 -0.003 0.000 0.221 50 S C 0.142 174.738 174.600 -0.008 0.000 0.987 50 S CA -0.157 58.100 58.200 0.096 0.000 0.929 50 S CB -0.037 63.183 63.200 0.034 0.000 0.832 50 S HN 0.399 nan 8.310 nan 0.000 0.492 51 I N 1.761 122.348 120.570 0.027 0.000 2.569 51 I HA 0.494 4.662 4.170 -0.003 0.000 0.290 51 I C -1.616 174.579 176.117 0.130 0.000 1.088 51 I CA -1.035 60.263 61.300 -0.003 0.000 1.047 51 I CB 2.366 40.292 38.000 -0.122 0.000 1.237 51 I HN 0.092 nan 8.210 nan 0.000 0.421 52 L N 6.690 127.975 121.223 0.103 0.000 2.362 52 L HA 0.592 4.930 4.340 -0.003 0.000 0.275 52 L C -0.592 176.262 176.870 -0.026 0.000 0.998 52 L CA -0.228 54.681 54.840 0.116 0.000 0.820 52 L CB 1.612 43.683 42.059 0.020 0.000 1.270 52 L HN 0.612 nan 8.230 nan 0.000 0.415 53 R N 5.937 126.352 120.500 -0.141 0.000 2.460 53 R HA 0.777 5.115 4.340 -0.003 0.000 0.303 53 R C -0.875 175.301 176.300 -0.206 0.000 0.968 53 R CA -0.596 55.197 56.100 -0.512 0.000 0.889 53 R CB 1.022 30.940 30.300 -0.636 0.000 1.123 53 R HN 0.867 nan 8.270 nan 0.000 0.455 54 I N -0.003 120.442 120.570 -0.209 0.000 3.206 54 I HA 0.514 4.682 4.170 -0.003 0.000 0.313 54 I C -0.727 175.340 176.117 -0.084 0.000 1.103 54 I CA -1.185 60.056 61.300 -0.098 0.000 0.985 54 I CB 2.099 40.071 38.000 -0.048 0.000 1.240 54 I HN 0.682 nan 8.210 nan 0.000 0.464 55 H N 1.352 120.249 119.070 -0.289 0.000 2.567 55 H HA 0.612 5.166 4.556 -0.003 0.000 0.345 55 H C -1.467 173.632 175.328 -0.382 0.000 1.169 55 H CA -1.017 54.875 56.048 -0.260 0.000 1.227 55 H CB 1.879 31.322 29.762 -0.532 0.000 1.607 55 H HN 0.478 nan 8.280 nan 0.000 0.534 56 V N 3.310 122.898 119.914 -0.543 0.000 2.304 56 V HA 0.022 4.140 4.120 -0.003 0.000 0.269 56 V C 0.706 176.643 176.094 -0.261 0.000 1.036 56 V CA -0.637 61.142 62.300 -0.868 0.000 0.840 56 V CB 0.394 31.714 31.823 -0.838 0.000 1.036 56 V HN 0.777 nan 8.190 nan 0.000 0.466 57 D N 3.865 124.117 120.400 -0.247 0.000 2.443 57 D HA -0.012 4.626 4.640 -0.003 0.000 0.239 57 D C 1.380 177.908 176.300 0.380 0.000 1.136 57 D CA 0.038 54.142 54.000 0.175 0.000 0.879 57 D CB 1.277 42.190 40.800 0.188 0.000 1.195 57 D HN 0.806 nan 8.370 nan 0.000 0.443 58 E N 2.376 122.762 120.200 0.311 0.000 2.204 58 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 58 E C 0.309 177.006 176.600 0.161 0.000 0.990 58 E CA 0.412 56.965 56.400 0.254 0.000 0.821 58 E CB 0.054 29.869 29.700 0.192 0.000 0.750 58 E HN 0.143 nan 8.360 nan 0.000 0.477 59 N N 1.273 120.022 118.700 0.083 0.000 2.485 59 N HA 0.036 4.774 4.740 -0.003 0.000 0.243 59 N C 0.749 176.032 175.510 -0.379 0.000 0.987 59 N CA -0.500 52.503 53.050 -0.079 0.000 0.940 59 N CB 0.963 39.435 38.487 -0.025 0.000 1.122 59 N HN 0.230 nan 8.380 nan 0.000 0.509 60 R N 2.851 122.920 120.500 -0.718 0.000 2.159 60 R HA -0.065 4.273 4.340 -0.003 0.000 0.237 60 R C 0.507 176.186 176.300 -1.036 0.000 1.131 60 R CA 1.156 56.214 56.100 -1.736 0.000 0.982 60 R CB -0.253 29.022 30.300 -1.708 0.000 0.868 60 R HN 0.301 nan 8.270 nan 0.000 0.453 61 N N 1.009 119.429 118.700 -0.467 0.000 2.443 61 N HA -0.122 4.616 4.740 -0.003 0.000 0.184 61 N C 0.326 175.837 175.510 0.002 0.000 1.037 61 N CA 1.242 54.192 53.050 -0.166 0.000 0.896 61 N CB -0.226 38.223 38.487 -0.064 0.000 0.959 61 N HN 0.539 nan 8.380 nan 0.000 0.442 62 N N -1.110 117.517 118.700 -0.121 0.000 2.280 62 N HA 0.025 4.763 4.740 -0.003 0.000 0.192 62 N C 0.753 176.223 175.510 -0.066 0.000 1.109 62 N CA -0.244 52.761 53.050 -0.076 0.000 0.855 62 N CB 0.170 38.647 38.487 -0.018 0.000 0.974 62 N HN 0.202 nan 8.380 nan 0.000 0.482 63 W N 0.967 122.164 121.300 -0.172 0.000 2.363 63 W HA -0.160 4.498 4.660 -0.004 0.000 0.296 63 W C 1.827 178.336 176.519 -0.016 0.000 1.212 63 W CA 0.533 57.769 57.345 -0.182 0.000 1.260 63 W CB -1.342 27.773 29.460 -0.575 0.000 1.131 63 W HN 0.283 nan 8.180 nan 0.000 0.530 64 Y N 0.862 121.338 120.300 0.293 0.000 2.298 64 Y HA -0.154 4.393 4.550 -0.004 0.000 0.287 64 Y C 1.878 177.915 175.900 0.229 0.000 1.164 64 Y CA 1.509 59.832 58.100 0.370 0.000 1.229 64 Y CB -1.259 37.370 38.460 0.282 0.000 0.977 64 Y HN -0.109 nan 8.280 nan 0.000 0.538 65 K N 0.223 120.264 120.400 -0.599 0.000 2.283 65 K HA -0.118 4.200 4.320 -0.003 0.000 0.202 65 K C 1.548 178.096 176.600 -0.087 0.000 1.048 65 K CA 1.221 57.259 56.287 -0.415 0.000 0.948 65 K CB -0.036 32.192 32.500 -0.453 0.000 0.742 65 K HN 0.414 nan 8.250 nan 0.000 0.458 66 E N 0.475 120.673 120.200 -0.002 0.000 2.299 66 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 66 E C 2.092 178.728 176.600 0.058 0.000 0.998 66 E CA 0.421 56.841 56.400 0.033 0.000 0.851 66 E CB -0.118 29.620 29.700 0.064 0.000 0.795 66 E HN 0.031 nan 8.360 nan 0.000 0.492 67 V N 2.074 122.044 119.914 0.094 0.000 2.255 67 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 67 V C 2.358 178.479 176.094 0.045 0.000 1.051 67 V CA 1.812 64.151 62.300 0.065 0.000 1.018 67 V CB -0.386 31.490 31.823 0.089 0.000 0.641 67 V HN 0.194 nan 8.190 nan 0.000 0.445 68 E N 0.180 120.419 120.200 0.065 0.000 2.058 68 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 68 E C 2.352 178.992 176.600 0.068 0.000 0.997 68 E CA 2.096 58.533 56.400 0.061 0.000 0.801 68 E CB -0.522 29.221 29.700 0.071 0.000 0.746 68 E HN 0.612 nan 8.360 nan 0.000 0.450 69 T N 1.083 115.685 114.554 0.079 0.000 2.821 69 T HA -0.058 4.290 4.350 -0.003 0.000 0.267 69 T C 1.904 176.659 174.700 0.093 0.000 1.046 69 T CA 1.197 63.373 62.100 0.126 0.000 1.139 69 T CB -0.133 68.819 68.868 0.140 0.000 0.871 69 T HN 0.249 nan 8.240 nan 0.000 0.454 70 A N 1.837 124.679 122.820 0.037 0.000 1.877 70 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 70 A C 2.268 179.823 177.584 -0.048 0.000 1.186 70 A CA 1.492 53.516 52.037 -0.020 0.000 0.620 70 A CB -0.417 18.575 19.000 -0.014 0.000 0.822 70 A HN 0.413 nan 8.150 nan 0.000 0.443 71 K N -0.488 119.899 120.400 -0.021 0.000 2.063 71 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 71 K C 2.458 179.049 176.600 -0.015 0.000 1.048 71 K CA 1.410 57.681 56.287 -0.027 0.000 0.928 71 K CB -0.250 32.240 32.500 -0.017 0.000 0.713 71 K HN 0.444 nan 8.250 nan 0.000 0.442 72 S N 0.419 116.139 115.700 0.033 0.000 2.370 72 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 72 S C 1.991 176.645 174.600 0.091 0.000 1.033 72 S CA 1.336 59.605 58.200 0.114 0.000 1.011 72 S CB -0.170 63.156 63.200 0.209 0.000 0.852 72 S HN 0.398 nan 8.310 nan 0.000 0.457 73 A N 0.520 123.228 122.820 -0.185 0.000 1.898 73 A HA 0.025 4.343 4.320 -0.003 0.000 0.216 73 A C 2.337 179.750 177.584 -0.284 0.000 1.181 73 A CA 1.592 53.233 52.037 -0.661 0.000 0.620 73 A CB -0.995 17.384 19.000 -1.035 0.000 0.819 73 A HN 0.429 nan 8.150 nan 0.000 0.442 74 V N 0.267 120.084 119.914 -0.162 0.000 2.343 74 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 74 V C 2.545 178.601 176.094 -0.064 0.000 1.051 74 V CA 2.397 64.644 62.300 -0.089 0.000 1.036 74 V CB -0.580 31.205 31.823 -0.063 0.000 0.654 74 V HN 0.686 nan 8.190 nan 0.000 0.451 75 K N -0.809 119.550 120.400 -0.069 0.000 2.103 75 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 75 K C 1.896 178.398 176.600 -0.163 0.000 1.048 75 K CA 1.545 57.762 56.287 -0.117 0.000 0.930 75 K CB -0.166 32.245 32.500 -0.148 0.000 0.716 75 K HN 0.560 nan 8.250 nan 0.000 0.444 76 H N -1.317 117.731 119.070 -0.037 0.000 2.533 76 H HA 0.084 4.638 4.556 -0.004 0.000 0.271 76 H C 0.914 176.230 175.328 -0.019 0.000 1.000 76 H CA 0.890 56.934 56.048 -0.006 0.000 1.149 76 H CB 0.758 30.555 29.762 0.057 0.000 1.375 76 H HN 0.589 nan 8.280 nan 0.000 0.582 77 G N 0.570 109.393 108.800 0.038 0.000 2.157 77 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.248 77 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.248 77 G C 0.469 175.366 174.900 -0.005 0.000 0.979 77 G CA 0.199 45.311 45.100 0.019 0.000 0.650 77 G HN 0.656 nan 8.290 nan 0.000 0.529 78 A N 0.010 122.798 122.820 -0.053 0.000 2.286 78 A HA 0.818 5.136 4.320 -0.003 0.000 0.286 78 A C 0.697 178.221 177.584 -0.099 0.000 1.097 78 A CA -0.054 51.920 52.037 -0.105 0.000 0.821 78 A CB 0.415 19.265 19.000 -0.250 0.000 1.076 78 A HN 1.546 nan 8.150 nan 0.000 0.490 79 I N -0.928 119.584 120.570 -0.098 0.000 2.577 79 I HA 0.756 4.924 4.170 -0.003 0.000 0.305 79 I C -0.904 175.234 176.117 0.035 0.000 0.986 79 I CA -0.914 60.358 61.300 -0.047 0.000 1.189 79 I CB 1.679 39.532 38.000 -0.245 0.000 1.355 79 I HN 0.225 nan 8.210 nan 0.000 0.476 80 V N 5.222 125.220 119.914 0.139 0.000 2.540 80 V HA 0.521 4.640 4.120 -0.003 0.000 0.302 80 V C -0.406 175.900 176.094 0.354 0.000 1.035 80 V CA -0.449 61.954 62.300 0.172 0.000 0.873 80 V CB 1.235 33.096 31.823 0.063 0.000 0.992 80 V HN 0.745 nan 8.190 nan 0.000 0.428 81 F N 2.373 122.429 119.950 0.176 0.000 2.598 81 F HA 1.019 5.544 4.527 -0.003 0.000 0.327 81 F C -0.170 175.720 175.800 0.150 0.000 1.057 81 F CA -1.123 56.995 58.000 0.197 0.000 0.957 81 F CB 1.964 41.135 39.000 0.285 0.000 1.278 81 F HN 0.591 nan 8.300 nan 0.000 0.484 82 A N 1.622 124.524 122.820 0.136 0.000 2.374 82 A HA 0.736 5.054 4.320 -0.003 0.000 0.305 82 A C -1.223 176.362 177.584 0.001 0.000 1.053 82 A CA -0.691 51.326 52.037 -0.033 0.000 0.726 82 A CB 1.294 20.290 19.000 -0.007 0.000 1.229 82 A HN 0.778 nan 8.150 nan 0.000 0.431 83 S N 3.276 118.967 115.700 -0.015 0.000 2.501 83 S HA 0.809 5.277 4.470 -0.003 0.000 0.301 83 S C -2.800 171.831 174.600 0.053 0.000 1.096 83 S CA -1.113 57.091 58.200 0.007 0.000 1.063 83 S CB 1.815 64.995 63.200 -0.035 0.000 1.042 83 S HN 0.668 nan 8.310 nan 0.000 0.494 84 P HA 0.333 nan 4.420 nan 0.000 0.290 84 P C -0.024 177.362 177.300 0.144 0.000 1.283 84 P CA -0.760 62.443 63.100 0.172 0.000 0.869 84 P CB 1.327 33.142 31.700 0.191 0.000 1.100 85 W N 0.741 122.049 121.300 0.014 0.000 2.699 85 W HA 0.133 4.792 4.660 -0.003 0.000 0.267 85 W C 0.139 176.730 176.519 0.119 0.000 1.182 85 W CA 0.400 57.701 57.345 -0.073 0.000 1.453 85 W CB 0.514 29.939 29.460 -0.059 0.000 1.054 85 W HN 0.327 nan 8.180 nan 0.000 0.595 86 N N -0.239 118.706 118.700 0.409 0.000 2.242 86 N HA 0.274 5.012 4.740 -0.003 0.000 0.292 86 N C -2.807 172.855 175.510 0.253 0.000 1.125 86 N CA -1.327 51.903 53.050 0.301 0.000 0.783 86 N CB 1.983 40.641 38.487 0.285 0.000 1.558 86 N HN -0.421 nan 8.380 nan 0.000 0.472 87 P HA 0.206 nan 4.420 nan 0.000 0.271 87 P C -2.491 174.813 177.300 0.007 0.000 1.233 87 P CA -0.720 62.414 63.100 0.057 0.000 0.789 87 P CB -0.326 31.288 31.700 -0.143 0.000 0.951 88 P HA -0.053 nan 4.420 nan 0.000 0.266 88 P C 0.883 178.191 177.300 0.012 0.000 1.195 88 P CA 0.471 63.548 63.100 -0.039 0.000 0.768 88 P CB 0.038 31.701 31.700 -0.062 0.000 0.838 89 S N 1.898 117.619 115.700 0.035 0.000 2.407 89 S HA -0.255 4.213 4.470 -0.003 0.000 0.235 89 S C 1.317 175.937 174.600 0.033 0.000 1.036 89 S CA 1.652 59.877 58.200 0.041 0.000 1.013 89 S CB -1.056 62.172 63.200 0.048 0.000 0.820 89 S HN 0.653 nan 8.310 nan 0.000 0.476 90 D N 0.940 121.359 120.400 0.032 0.000 2.378 90 D HA -0.072 4.566 4.640 -0.003 0.000 0.227 90 D C 1.430 177.753 176.300 0.039 0.000 1.012 90 D CA 0.604 54.625 54.000 0.035 0.000 0.905 90 D CB -0.232 40.591 40.800 0.038 0.000 0.895 90 D HN 0.513 nan 8.370 nan 0.000 0.532 91 M N 0.257 119.878 119.600 0.034 0.000 2.308 91 M HA 0.161 4.639 4.480 -0.003 0.000 0.269 91 M C -0.030 176.271 176.300 0.001 0.000 1.040 91 M CA -0.041 55.281 55.300 0.037 0.000 1.024 91 M CB 1.973 34.605 32.600 0.053 0.000 1.465 91 M HN -0.213 nan 8.290 nan 0.000 0.517 92 V N 2.287 122.201 119.914 0.000 0.000 2.483 92 V HA 0.281 4.400 4.120 -0.003 0.000 0.295 92 V C -0.179 175.923 176.094 0.012 0.000 1.035 92 V CA -0.684 61.611 62.300 -0.009 0.000 0.896 92 V CB 1.681 33.512 31.823 0.013 0.000 0.986 92 V HN 0.328 nan 8.190 nan 0.000 0.447 93 E N 2.190 122.397 120.200 0.011 0.000 2.277 93 E HA 0.641 4.989 4.350 -0.003 0.000 0.266 93 E C -0.673 175.992 176.600 0.109 0.000 0.901 93 E CA -0.808 55.612 56.400 0.033 0.000 0.782 93 E CB 2.010 31.705 29.700 -0.008 0.000 1.228 93 E HN 0.604 nan 8.360 nan 0.000 0.424 94 T N 0.231 114.849 114.554 0.107 0.000 2.910 94 T HA 0.546 4.894 4.350 -0.003 0.000 0.293 94 T C -0.096 174.736 174.700 0.219 0.000 1.015 94 T CA -0.644 61.541 62.100 0.142 0.000 1.094 94 T CB 0.086 68.984 68.868 0.050 0.000 0.968 94 T HN 0.515 nan 8.240 nan 0.000 0.521 95 F N -0.534 119.385 119.950 -0.052 0.000 2.685 95 F HA 0.661 5.186 4.527 -0.003 0.000 0.315 95 F C -0.683 175.065 175.800 -0.086 0.000 1.126 95 F CA -1.633 56.319 58.000 -0.080 0.000 0.950 95 F CB 1.354 40.290 39.000 -0.107 0.000 1.360 95 F HN 0.496 nan 8.300 nan 0.000 0.469 96 N N 2.000 120.606 118.700 -0.157 0.000 2.415 96 N HA 0.166 4.904 4.740 -0.003 0.000 0.250 96 N C -1.061 174.227 175.510 -0.371 0.000 1.127 96 N CA -0.242 52.651 53.050 -0.262 0.000 0.945 96 N CB 0.403 38.827 38.487 -0.104 0.000 1.196 96 N HN 0.738 nan 8.380 nan 0.000 0.499 97 R N 3.548 123.634 120.500 -0.690 0.000 2.369 97 R HA 0.169 4.507 4.340 -0.003 0.000 0.310 97 R C -0.474 175.601 176.300 -0.375 0.000 1.141 97 R CA -0.359 55.381 56.100 -0.599 0.000 1.116 97 R CB -0.306 29.382 30.300 -1.020 0.000 1.135 97 R HN 0.589 nan 8.270 nan 0.000 0.529 98 N N 2.965 121.533 118.700 -0.220 0.000 2.725 98 N HA -0.219 4.520 4.740 -0.003 0.000 0.251 98 N C 0.618 176.037 175.510 -0.151 0.000 1.031 98 N CA 1.548 54.503 53.050 -0.158 0.000 0.720 98 N CB -1.217 37.178 38.487 -0.154 0.000 0.930 98 N HN 1.030 nan 8.380 nan 0.000 0.543 99 G N -1.134 107.577 108.800 -0.149 0.000 2.234 99 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.235 99 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.235 99 G C -0.364 174.450 174.900 -0.143 0.000 0.997 99 G CA 0.271 45.296 45.100 -0.124 0.000 0.623 99 G HN 0.652 nan 8.290 nan 0.000 0.514 100 D N 1.539 121.819 120.400 -0.200 0.000 2.380 100 D HA 0.512 5.150 4.640 -0.003 0.000 0.230 100 D C 1.746 177.896 176.300 -0.251 0.000 1.154 100 D CA 0.547 54.426 54.000 -0.202 0.000 0.859 100 D CB 0.826 41.496 40.800 -0.217 0.000 1.045 100 D HN 0.291 nan 8.370 nan 0.000 0.495 101 T N -0.521 113.930 114.554 -0.173 0.000 3.107 101 T HA -0.039 4.309 4.350 -0.003 0.000 0.249 101 T C 1.494 176.116 174.700 -0.130 0.000 1.096 101 T CA 0.423 62.427 62.100 -0.160 0.000 1.012 101 T CB -0.154 68.654 68.868 -0.099 0.000 0.977 101 T HN 0.235 nan 8.240 nan 0.000 0.527 102 S N 0.749 116.381 115.700 -0.113 0.000 2.593 102 S HA 0.524 4.992 4.470 -0.003 0.000 0.217 102 S C 1.006 175.579 174.600 -0.046 0.000 0.966 102 S CA -0.291 57.873 58.200 -0.060 0.000 0.914 102 S CB -0.445 62.735 63.200 -0.034 0.000 0.776 102 S HN 0.702 nan 8.310 nan 0.000 0.523 103 A N 1.946 124.672 122.820 -0.158 0.000 2.454 103 A HA 0.433 4.751 4.320 -0.003 0.000 0.260 103 A C 0.197 177.832 177.584 0.085 0.000 1.106 103 A CA -0.305 51.670 52.037 -0.103 0.000 0.780 103 A CB 0.184 18.816 19.000 -0.612 0.000 1.044 103 A HN 0.547 nan 8.150 nan 0.000 0.498 104 K N 1.587 122.185 120.400 0.330 0.000 2.123 104 K HA 0.608 4.926 4.320 -0.003 0.000 0.259 104 K C 0.012 176.872 176.600 0.434 0.000 0.960 104 K CA -0.569 55.916 56.287 0.330 0.000 0.872 104 K CB 1.716 34.327 32.500 0.185 0.000 1.079 104 K HN 0.918 nan 8.250 nan 0.000 0.440 105 R N 0.880 121.506 120.500 0.210 0.000 2.764 105 R HA 0.375 4.713 4.340 -0.003 0.000 0.270 105 R C -1.411 174.765 176.300 -0.206 0.000 1.014 105 R CA -1.061 54.990 56.100 -0.081 0.000 0.904 105 R CB 0.490 30.620 30.300 -0.284 0.000 1.236 105 R HN 0.375 nan 8.270 nan 0.000 0.466 106 L N 1.840 122.794 121.223 -0.449 0.000 2.455 106 L HA 0.234 4.572 4.340 -0.003 0.000 0.272 106 L C -0.286 176.540 176.870 -0.073 0.000 1.174 106 L CA 0.403 55.022 54.840 -0.368 0.000 0.869 106 L CB 0.426 42.015 42.059 -0.783 0.000 1.130 106 L HN 0.555 nan 8.230 nan 0.000 0.474 107 K N 4.427 124.836 120.400 0.014 0.000 2.448 107 K HA -0.039 4.279 4.320 -0.003 0.000 0.278 107 K C 0.287 177.041 176.600 0.257 0.000 1.009 107 K CA 0.018 56.351 56.287 0.077 0.000 0.995 107 K CB 0.342 32.870 32.500 0.046 0.000 0.917 107 K HN 0.504 nan 8.250 nan 0.000 0.481 108 Y N 1.621 121.873 120.300 -0.080 0.000 2.483 108 Y HA -0.149 4.399 4.550 -0.003 0.000 0.291 108 Y C 1.583 177.329 175.900 -0.256 0.000 1.143 108 Y CA 0.987 58.932 58.100 -0.258 0.000 1.289 108 Y CB -0.373 37.947 38.460 -0.234 0.000 0.983 108 Y HN 0.633 nan 8.280 nan 0.000 0.556 109 N N -1.265 117.481 118.700 0.077 0.000 2.214 109 N HA -0.011 4.727 4.740 -0.003 0.000 0.214 109 N C 0.493 176.080 175.510 0.128 0.000 1.132 109 N CA 0.189 53.274 53.050 0.058 0.000 0.856 109 N CB 0.193 38.708 38.487 0.047 0.000 1.020 109 N HN 0.002 nan 8.380 nan 0.000 0.509 110 K N 0.083 120.617 120.400 0.223 0.000 2.438 110 K HA 0.208 4.526 4.320 -0.003 0.000 0.205 110 K C 0.559 177.421 176.600 0.437 0.000 1.033 110 K CA -0.441 56.006 56.287 0.268 0.000 1.089 110 K CB -0.081 32.537 32.500 0.197 0.000 0.857 110 K HN 0.268 nan 8.250 nan 0.000 0.522 111 Y N 0.806 121.236 120.300 0.216 0.000 2.181 111 Y HA -0.282 4.266 4.550 -0.003 0.000 0.288 111 Y C 2.385 178.510 175.900 0.376 0.000 1.146 111 Y CA 0.957 59.281 58.100 0.373 0.000 1.164 111 Y CB 0.043 38.698 38.460 0.324 0.000 0.982 111 Y HN 0.126 nan 8.280 nan 0.000 0.515 112 A N 0.105 123.146 122.820 0.368 0.000 1.930 112 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 112 A C 2.346 180.081 177.584 0.252 0.000 1.175 112 A CA 1.523 53.700 52.037 0.233 0.000 0.627 112 A CB -1.024 18.064 19.000 0.146 0.000 0.815 112 A HN 0.431 nan 8.150 nan 0.000 0.443 113 A N -1.612 121.373 122.820 0.275 0.000 1.930 113 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 113 A C 2.122 179.916 177.584 0.351 0.000 1.175 113 A CA 1.617 53.812 52.037 0.263 0.000 0.627 113 A CB -0.713 18.421 19.000 0.223 0.000 0.815 113 A HN 0.701 nan 8.150 nan 0.000 0.443 114 Y N 0.597 121.068 120.300 0.285 0.000 2.220 114 Y HA 0.018 4.566 4.550 -0.003 0.000 0.291 114 Y C 2.601 178.742 175.900 0.402 0.000 1.129 114 Y CA 0.841 59.134 58.100 0.321 0.000 1.161 114 Y CB -0.583 38.047 38.460 0.284 0.000 0.997 114 Y HN 0.299 nan 8.280 nan 0.000 0.522 115 A N 0.005 123.054 122.820 0.383 0.000 1.908 115 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 115 A C 2.145 179.802 177.584 0.121 0.000 1.181 115 A CA 2.023 54.197 52.037 0.228 0.000 0.627 115 A CB -0.864 18.233 19.000 0.162 0.000 0.818 115 A HN 0.539 nan 8.150 nan 0.000 0.445 116 Q N -0.458 119.441 119.800 0.165 0.000 2.084 116 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 116 Q C 1.820 177.924 176.000 0.174 0.000 0.978 116 Q CA 2.442 58.335 55.803 0.149 0.000 0.844 116 Q CB -0.618 28.216 28.738 0.159 0.000 0.898 116 Q HN 0.889 nan 8.270 nan 0.000 0.426 117 H N -0.668 118.477 119.070 0.124 0.000 2.387 117 H HA -0.045 4.509 4.556 -0.003 0.000 0.299 117 H C 1.619 177.018 175.328 0.118 0.000 1.090 117 H CA 1.821 57.977 56.048 0.180 0.000 1.332 117 H CB -0.134 29.753 29.762 0.208 0.000 1.386 117 H HN 0.301 nan 8.280 nan 0.000 0.516 118 L N 0.023 121.170 121.223 -0.128 0.000 2.056 118 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 118 L C 2.262 179.079 176.870 -0.089 0.000 1.078 118 L CA 1.050 55.771 54.840 -0.198 0.000 0.749 118 L CB -0.479 41.460 42.059 -0.200 0.000 0.901 118 L HN 0.393 nan 8.230 nan 0.000 0.433 119 N N 0.187 118.873 118.700 -0.023 0.000 2.166 119 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 119 N C 1.431 176.941 175.510 -0.001 0.000 1.019 119 N CA 1.366 54.414 53.050 -0.003 0.000 0.856 119 N CB -0.262 38.240 38.487 0.024 0.000 0.993 119 N HN 0.285 nan 8.380 nan 0.000 0.426 120 D N -0.141 120.286 120.400 0.044 0.000 2.144 120 D HA -0.119 4.519 4.640 -0.003 0.000 0.199 120 D C 1.670 177.942 176.300 -0.047 0.000 0.984 120 D CA 0.443 54.517 54.000 0.124 0.000 0.834 120 D CB -0.356 40.639 40.800 0.326 0.000 0.955 120 D HN 0.223 nan 8.370 nan 0.000 0.465 121 F N 1.054 120.687 119.950 -0.528 0.000 2.113 121 F HA -0.171 4.354 4.527 -0.004 0.000 0.297 121 F C 2.163 177.697 175.800 -0.443 0.000 1.103 121 F CA 0.864 58.264 58.000 -1.000 0.000 1.248 121 F CB -0.252 38.038 39.000 -1.183 0.000 0.999 121 F HN -0.218 nan 8.300 nan 0.000 0.475 122 V N -0.096 119.697 119.914 -0.202 0.000 2.282 122 V HA -0.367 3.751 4.120 -0.003 0.000 0.249 122 V C 2.344 178.324 176.094 -0.191 0.000 1.057 122 V CA 2.498 64.695 62.300 -0.173 0.000 1.032 122 V CB -1.318 30.467 31.823 -0.063 0.000 0.645 122 V HN 0.422 nan 8.190 nan 0.000 0.447 123 T N -0.120 114.366 114.554 -0.113 0.000 2.708 123 T HA -0.203 4.145 4.350 -0.003 0.000 0.266 123 T C 1.659 176.321 174.700 -0.063 0.000 1.037 123 T CA 2.013 64.078 62.100 -0.058 0.000 1.146 123 T CB -0.416 68.460 68.868 0.014 0.000 0.865 123 T HN 0.475 nan 8.240 nan 0.000 0.435 124 F N 1.673 121.495 119.950 -0.213 0.000 2.095 124 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 124 F C 2.120 177.753 175.800 -0.278 0.000 1.104 124 F CA 1.291 59.181 58.000 -0.183 0.000 1.232 124 F CB -0.286 38.641 39.000 -0.121 0.000 0.987 124 F HN 0.009 nan 8.300 nan 0.000 0.475 125 M N 0.290 119.645 119.600 -0.407 0.000 2.229 125 M HA -0.164 4.314 4.480 -0.003 0.000 0.264 125 M C 2.200 178.307 176.300 -0.323 0.000 1.063 125 M CA 1.459 56.493 55.300 -0.442 0.000 1.114 125 M CB -1.276 31.034 32.600 -0.484 0.000 1.387 125 M HN 0.216 nan 8.290 nan 0.000 0.420 126 K N 0.459 120.709 120.400 -0.250 0.000 2.025 126 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 126 K C 1.511 178.002 176.600 -0.182 0.000 1.049 126 K CA 1.196 57.379 56.287 -0.173 0.000 0.933 126 K CB 0.043 32.470 32.500 -0.122 0.000 0.714 126 K HN 0.202 nan 8.250 nan 0.000 0.438 127 N N 1.361 119.931 118.700 -0.217 0.000 2.513 127 N HA -0.134 4.604 4.740 -0.003 0.000 0.187 127 N C 0.378 175.728 175.510 -0.267 0.000 1.056 127 N CA 0.853 53.773 53.050 -0.217 0.000 0.907 127 N CB -0.133 38.226 38.487 -0.214 0.000 0.954 127 N HN 0.301 nan 8.380 nan 0.000 0.445 128 N N -0.471 118.029 118.700 -0.334 0.000 2.275 128 N HA 0.121 4.859 4.740 -0.003 0.000 0.236 128 N C 0.422 175.821 175.510 -0.185 0.000 1.154 128 N CA 0.279 53.153 53.050 -0.293 0.000 0.866 128 N CB 1.019 39.254 38.487 -0.420 0.000 1.093 128 N HN 0.170 nan 8.380 nan 0.000 0.515 129 G N 0.702 109.410 108.800 -0.153 0.000 2.153 129 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.252 129 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.252 129 G C -0.139 174.704 174.900 -0.095 0.000 0.994 129 G CA 0.047 45.084 45.100 -0.105 0.000 0.698 129 G HN 0.186 nan 8.290 nan 0.000 0.521 130 V N 1.485 121.328 119.914 -0.120 0.000 2.326 130 V HA 0.336 4.454 4.120 -0.003 0.000 0.281 130 V C -0.108 175.934 176.094 -0.087 0.000 1.015 130 V CA -1.311 60.933 62.300 -0.094 0.000 0.823 130 V CB 1.410 33.172 31.823 -0.102 0.000 1.009 130 V HN 0.322 nan 8.190 nan 0.000 0.436 131 N N 5.401 124.074 118.700 -0.045 0.000 2.402 131 N HA 0.306 5.044 4.740 -0.003 0.000 0.252 131 N C -0.288 175.236 175.510 0.023 0.000 1.118 131 N CA -0.174 52.861 53.050 -0.026 0.000 0.945 131 N CB 1.611 40.091 38.487 -0.013 0.000 1.147 131 N HN 0.559 nan 8.380 nan 0.000 0.495 132 L N 2.513 123.744 121.223 0.014 0.000 2.455 132 L HA -0.051 4.287 4.340 -0.003 0.000 0.272 132 L C 1.591 178.542 176.870 0.135 0.000 1.174 132 L CA -0.041 54.854 54.840 0.091 0.000 0.869 132 L CB 0.402 42.508 42.059 0.078 0.000 1.130 132 L HN 0.566 nan 8.230 nan 0.000 0.474 133 Y N 3.573 123.931 120.300 0.098 0.000 2.314 133 Y HA 0.087 4.635 4.550 -0.003 0.000 0.293 133 Y C 0.879 176.805 175.900 0.043 0.000 1.129 133 Y CA 0.983 59.141 58.100 0.097 0.000 1.201 133 Y CB 0.427 39.004 38.460 0.195 0.000 0.999 133 Y HN 0.657 nan 8.280 nan 0.000 0.541 134 A N -0.532 122.422 122.820 0.223 0.000 2.597 134 A HA 0.546 4.864 4.320 -0.003 0.000 0.292 134 A C -2.033 175.648 177.584 0.160 0.000 1.057 134 A CA -0.511 51.574 52.037 0.079 0.000 0.674 134 A CB 0.470 19.422 19.000 -0.080 0.000 1.278 134 A HN 0.146 nan 8.150 nan 0.000 0.416 135 I N 0.371 120.982 120.570 0.069 0.000 2.686 135 I HA 0.669 4.837 4.170 -0.003 0.000 0.295 135 I C -0.085 176.044 176.117 0.021 0.000 1.114 135 I CA -0.267 61.077 61.300 0.074 0.000 1.038 135 I CB 2.154 40.172 38.000 0.030 0.000 1.238 135 I HN 0.768 nan 8.210 nan 0.000 0.420 136 S N 3.815 119.529 115.700 0.022 0.000 2.617 136 S HA 0.405 4.873 4.470 -0.003 0.000 0.283 136 S C 0.764 175.301 174.600 -0.104 0.000 1.189 136 S CA -0.604 57.573 58.200 -0.038 0.000 1.036 136 S CB 1.816 65.012 63.200 -0.008 0.000 1.014 136 S HN 0.498 nan 8.310 nan 0.000 0.522 137 V N 2.056 121.861 119.914 -0.182 0.000 2.591 137 V HA 0.150 4.268 4.120 -0.003 0.000 0.249 137 V C 0.527 176.417 176.094 -0.340 0.000 1.053 137 V CA 1.356 63.470 62.300 -0.309 0.000 1.068 137 V CB -0.614 30.907 31.823 -0.503 0.000 0.689 137 V HN 0.861 nan 8.190 nan 0.000 0.462 138 Q N -0.245 119.335 119.800 -0.367 0.000 2.507 138 Q HA 0.219 4.557 4.340 -0.003 0.000 0.242 138 Q C -0.894 174.877 176.000 -0.382 0.000 0.911 138 Q CA -0.276 55.315 55.803 -0.355 0.000 1.019 138 Q CB 0.511 28.866 28.738 -0.639 0.000 1.523 138 Q HN 0.360 nan 8.270 nan 0.000 0.459 139 N N 3.082 121.468 118.700 -0.524 0.000 2.452 139 N HA 0.081 4.819 4.740 -0.003 0.000 0.266 139 N C -0.831 174.393 175.510 -0.476 0.000 1.209 139 N CA 0.675 53.289 53.050 -0.727 0.000 0.929 139 N CB 0.403 37.898 38.487 -1.653 0.000 1.063 139 N HN 0.683 nan 8.380 nan 0.000 0.472 140 E N 1.604 121.633 120.200 -0.286 0.000 2.222 140 E HA -0.180 4.168 4.350 -0.003 0.000 0.189 140 E C -1.751 174.960 176.600 0.184 0.000 1.415 140 E CA 0.120 56.530 56.400 0.017 0.000 0.689 140 E CB -0.428 29.440 29.700 0.280 0.000 1.107 140 E HN 0.692 nan 8.360 nan 0.000 0.350 141 P HA -0.153 nan 4.420 nan 0.000 0.226 141 P C 0.593 178.028 177.300 0.224 0.000 1.153 141 P CA 1.315 64.514 63.100 0.165 0.000 0.777 141 P CB 0.151 31.869 31.700 0.031 0.000 0.794 142 D N -2.584 117.955 120.400 0.233 0.000 2.358 142 D HA -0.045 4.593 4.640 -0.003 0.000 0.224 142 D C -0.164 176.318 176.300 0.304 0.000 1.123 142 D CA -0.622 53.607 54.000 0.383 0.000 0.833 142 D CB -0.841 40.196 40.800 0.394 0.000 0.946 142 D HN 0.149 nan 8.370 nan 0.000 0.505 143 Y N 0.399 120.482 120.300 -0.361 0.000 2.810 143 Y HA 0.480 5.027 4.550 -0.003 0.000 0.272 143 Y C -0.062 175.067 175.900 -1.284 0.000 0.938 143 Y CA -0.820 56.838 58.100 -0.738 0.000 1.129 143 Y CB 0.693 38.786 38.460 -0.611 0.000 1.192 143 Y HN 0.053 nan 8.280 nan 0.000 0.630 144 A N 0.219 121.605 122.820 -2.390 0.000 2.610 144 A HA 0.205 4.523 4.320 -0.003 0.000 0.286 144 A C 1.236 177.585 177.584 -2.059 0.000 1.306 144 A CA -0.117 50.468 52.037 -2.419 0.000 0.942 144 A CB -0.713 17.220 19.000 -1.779 0.000 1.112 144 A HN 0.731 nan 8.150 nan 0.000 0.527 145 H N 0.818 119.081 119.070 -1.344 0.000 2.362 145 H HA -0.207 4.347 4.556 -0.003 0.000 0.294 145 H C 0.776 175.801 175.328 -0.505 0.000 1.113 145 H CA 2.162 57.874 56.048 -0.560 0.000 1.253 145 H CB 0.065 29.507 29.762 -0.533 0.000 1.363 145 H HN 0.708 nan 8.280 nan 0.000 0.494 146 E N -0.759 119.049 120.200 -0.654 0.000 2.501 146 E HA 0.082 4.430 4.350 -0.003 0.000 0.201 146 E C 0.417 177.032 176.600 0.025 0.000 1.016 146 E CA -0.088 56.149 56.400 -0.272 0.000 0.920 146 E CB 0.419 30.025 29.700 -0.157 0.000 1.023 146 E HN 0.516 nan 8.360 nan 0.000 0.474 147 W N -1.307 119.955 121.300 -0.063 0.000 4.434 147 W HA 0.464 5.122 4.660 -0.003 0.000 0.531 147 W C -0.552 175.929 176.519 -0.064 0.000 3.324 147 W CA -0.566 56.796 57.345 0.029 0.000 1.122 147 W CB 0.077 29.655 29.460 0.196 0.000 2.163 147 W HN -0.486 nan 8.180 nan 0.000 0.405 148 T N 1.273 116.039 114.554 0.353 0.000 2.772 148 T HA 0.280 4.628 4.350 -0.003 0.000 0.288 148 T C -1.392 173.415 174.700 0.178 0.000 0.994 148 T CA -0.234 61.982 62.100 0.193 0.000 0.951 148 T CB 0.203 69.186 68.868 0.192 0.000 0.933 148 T HN 0.201 nan 8.240 nan 0.000 0.447 149 W N 2.598 123.996 121.300 0.163 0.000 2.218 149 W HA 0.507 5.165 4.660 -0.003 0.000 0.326 149 W C -0.737 175.882 176.519 0.168 0.000 1.276 149 W CA -0.342 57.120 57.345 0.195 0.000 1.210 149 W CB 0.625 30.208 29.460 0.205 0.000 1.143 149 W HN 0.583 nan 8.180 nan 0.000 0.563 150 W N 1.968 123.446 121.300 0.297 0.000 2.957 150 W HA 0.398 5.056 4.660 -0.003 0.000 0.336 150 W C 0.027 176.667 176.519 0.202 0.000 1.087 150 W CA -1.416 56.036 57.345 0.179 0.000 1.235 150 W CB 0.612 30.103 29.460 0.052 0.000 1.399 150 W HN 0.223 nan 8.180 nan 0.000 0.480 151 T N -0.234 114.541 114.554 0.368 0.000 2.813 151 T HA 0.193 4.541 4.350 -0.003 0.000 0.297 151 T C -1.703 173.144 174.700 0.245 0.000 1.036 151 T CA -1.027 61.232 62.100 0.265 0.000 1.044 151 T CB 1.097 70.075 68.868 0.184 0.000 0.993 151 T HN 0.113 nan 8.240 nan 0.000 0.535 152 P HA -0.133 nan 4.420 nan 0.000 0.216 152 P C 1.852 179.239 177.300 0.145 0.000 1.153 152 P CA 1.074 64.261 63.100 0.145 0.000 0.858 152 P CB 0.007 31.774 31.700 0.112 0.000 0.789 153 Q N -0.318 119.563 119.800 0.135 0.000 2.167 153 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 153 Q C 2.033 178.123 176.000 0.150 0.000 0.970 153 Q CA 1.371 57.244 55.803 0.117 0.000 0.855 153 Q CB -0.499 28.288 28.738 0.083 0.000 0.911 153 Q HN 0.492 nan 8.270 nan 0.000 0.438 154 E N 0.046 120.373 120.200 0.213 0.000 2.072 154 E HA -0.079 4.269 4.350 -0.003 0.000 0.190 154 E C 2.008 178.905 176.600 0.495 0.000 0.982 154 E CA 0.380 56.976 56.400 0.327 0.000 0.803 154 E CB 0.110 30.015 29.700 0.341 0.000 0.755 154 E HN 0.196 nan 8.360 nan 0.000 0.453 155 I N 1.005 121.810 120.570 0.391 0.000 2.226 155 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 155 I C 2.486 178.733 176.117 0.217 0.000 1.100 155 I CA 0.877 62.303 61.300 0.210 0.000 1.374 155 I CB -0.700 37.328 38.000 0.047 0.000 1.057 155 I HN 0.213 nan 8.210 nan 0.000 0.413 156 L N 1.222 122.556 121.223 0.185 0.000 2.012 156 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 156 L C 2.783 179.756 176.870 0.172 0.000 1.073 156 L CA 1.858 56.785 54.840 0.145 0.000 0.748 156 L CB -0.793 41.331 42.059 0.108 0.000 0.891 156 L HN 0.119 nan 8.230 nan 0.000 0.431 157 R N -1.318 119.310 120.500 0.214 0.000 2.083 157 R HA -0.260 4.078 4.340 -0.003 0.000 0.237 157 R C 2.431 178.920 176.300 0.316 0.000 1.137 157 R CA 2.199 58.427 56.100 0.214 0.000 0.951 157 R CB -0.714 29.691 30.300 0.176 0.000 0.851 157 R HN 0.469 nan 8.270 nan 0.000 0.434 158 F N 0.823 120.968 119.950 0.325 0.000 2.134 158 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 158 F C 2.160 178.040 175.800 0.133 0.000 1.097 158 F CA 1.364 59.533 58.000 0.281 0.000 1.264 158 F CB -0.013 39.095 39.000 0.180 0.000 1.001 158 F HN 0.014 nan 8.300 nan 0.000 0.479 159 M N 0.216 119.980 119.600 0.272 0.000 2.117 159 M HA -0.170 4.308 4.480 -0.003 0.000 0.262 159 M C 2.230 178.543 176.300 0.021 0.000 1.065 159 M CA 1.648 57.024 55.300 0.126 0.000 1.114 159 M CB -1.339 31.331 32.600 0.115 0.000 1.361 159 M HN 0.163 nan 8.290 nan 0.000 0.408 160 R N -0.009 120.513 120.500 0.037 0.000 2.075 160 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 160 R C 1.881 178.164 176.300 -0.028 0.000 1.126 160 R CA 1.337 57.441 56.100 0.007 0.000 0.963 160 R CB -0.069 30.244 30.300 0.023 0.000 0.858 160 R HN 0.541 nan 8.270 nan 0.000 0.435 161 E N -1.245 118.931 120.200 -0.039 0.000 2.431 161 E HA 0.063 4.411 4.350 -0.003 0.000 0.200 161 E C 0.656 177.179 176.600 -0.129 0.000 0.995 161 E CA 0.414 56.781 56.400 -0.054 0.000 0.915 161 E CB 0.483 30.177 29.700 -0.009 0.000 0.930 161 E HN 0.339 nan 8.360 nan 0.000 0.496 162 N N 0.057 118.579 118.700 -0.296 0.000 2.380 162 N HA 0.114 4.852 4.740 -0.003 0.000 0.227 162 N C 1.452 176.652 175.510 -0.517 0.000 1.139 162 N CA 0.559 53.316 53.050 -0.487 0.000 0.843 162 N CB 0.415 38.373 38.487 -0.883 0.000 1.327 162 N HN 0.014 nan 8.380 nan 0.000 0.470 163 A N 0.699 123.218 122.820 -0.502 0.000 2.015 163 A HA 0.094 4.412 4.320 -0.003 0.000 0.219 163 A C 2.171 179.693 177.584 -0.103 0.000 1.163 163 A CA 1.623 53.535 52.037 -0.208 0.000 0.646 163 A CB -1.142 17.848 19.000 -0.016 0.000 0.806 163 A HN 0.325 nan 8.150 nan 0.000 0.448 164 G N -0.189 108.548 108.800 -0.105 0.000 2.498 164 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.219 164 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.219 164 G C 1.603 176.467 174.900 -0.060 0.000 1.119 164 G CA 1.427 46.486 45.100 -0.068 0.000 0.766 164 G HN 0.868 nan 8.290 nan 0.000 0.552 165 S N -0.599 115.057 115.700 -0.073 0.000 2.575 165 S HA 0.326 4.794 4.470 -0.003 0.000 0.215 165 S C 0.688 175.271 174.600 -0.028 0.000 0.966 165 S CA -0.617 57.555 58.200 -0.045 0.000 0.911 165 S CB -0.124 63.051 63.200 -0.042 0.000 0.780 165 S HN 0.170 nan 8.310 nan 0.000 0.514 166 I N 3.108 123.660 120.570 -0.030 0.000 2.371 166 I HA 0.231 4.399 4.170 -0.003 0.000 0.290 166 I C -0.161 175.941 176.117 -0.025 0.000 1.028 166 I CA -0.545 60.747 61.300 -0.013 0.000 1.345 166 I CB 0.742 38.747 38.000 0.008 0.000 1.407 166 I HN 0.140 nan 8.210 nan 0.000 0.501 167 N N 7.361 126.046 118.700 -0.024 0.000 3.250 167 N HA 0.481 5.219 4.740 -0.003 0.000 0.307 167 N C -0.474 175.010 175.510 -0.044 0.000 1.355 167 N CA -0.029 53.001 53.050 -0.033 0.000 1.192 167 N CB 0.748 39.219 38.487 -0.026 0.000 1.478 167 N HN 0.697 nan 8.380 nan 0.000 0.543 168 A N 0.114 122.902 122.820 -0.052 0.000 2.544 168 A HA 0.432 4.750 4.320 -0.003 0.000 0.291 168 A C -0.712 176.820 177.584 -0.087 0.000 1.055 168 A CA -0.856 51.140 52.037 -0.067 0.000 0.651 168 A CB 1.288 20.263 19.000 -0.041 0.000 1.296 168 A HN 0.259 nan 8.150 nan 0.000 0.431 169 R N -0.051 120.373 120.500 -0.127 0.000 2.590 169 R HA 0.435 4.773 4.340 -0.003 0.000 0.274 169 R C -0.870 175.355 176.300 -0.125 0.000 1.061 169 R CA -0.127 55.878 56.100 -0.158 0.000 1.081 169 R CB 0.716 30.867 30.300 -0.248 0.000 0.984 169 R HN 0.390 nan 8.270 nan 0.000 0.448 170 V N 5.456 125.296 119.914 -0.124 0.000 2.384 170 V HA 0.307 4.426 4.120 -0.003 0.000 0.287 170 V C 0.167 176.175 176.094 -0.144 0.000 1.020 170 V CA -0.625 61.619 62.300 -0.092 0.000 0.850 170 V CB 1.515 33.316 31.823 -0.037 0.000 0.987 170 V HN 0.565 nan 8.190 nan 0.000 0.436 171 I N 4.522 125.002 120.570 -0.150 0.000 2.365 171 I HA 0.741 4.909 4.170 -0.003 0.000 0.291 171 I C 0.416 176.454 176.117 -0.132 0.000 1.004 171 I CA 0.233 61.423 61.300 -0.183 0.000 1.311 171 I CB 1.369 39.261 38.000 -0.180 0.000 1.401 171 I HN 0.739 nan 8.210 nan 0.000 0.491 172 A N 7.939 130.685 122.820 -0.123 0.000 2.606 172 A HA 0.801 5.119 4.320 -0.003 0.000 0.293 172 A C -2.548 174.987 177.584 -0.082 0.000 1.082 172 A CA -0.971 50.994 52.037 -0.119 0.000 0.685 172 A CB 1.782 20.723 19.000 -0.097 0.000 1.284 172 A HN 0.484 nan 8.150 nan 0.000 0.408 173 P HA 0.204 nan 4.420 nan 0.000 0.282 173 P C -0.409 176.781 177.300 -0.183 0.000 1.327 173 P CA 0.149 63.163 63.100 -0.142 0.000 0.949 173 P CB 0.363 32.008 31.700 -0.090 0.000 1.445 174 E N -0.201 119.891 120.200 -0.179 0.000 2.271 174 E HA -0.155 4.193 4.350 -0.003 0.000 0.223 174 E C -0.110 176.263 176.600 -0.378 0.000 1.223 174 E CA 0.248 56.461 56.400 -0.312 0.000 0.704 174 E CB -1.992 27.518 29.700 -0.317 0.000 1.194 174 E HN 0.251 nan 8.360 nan 0.000 0.375 175 S N -0.167 115.407 115.700 -0.209 0.000 2.563 175 S HA 0.139 4.607 4.470 -0.003 0.000 0.284 175 S C 1.053 175.529 174.600 -0.207 0.000 1.331 175 S CA 0.233 58.364 58.200 -0.115 0.000 1.047 175 S CB 0.348 63.514 63.200 -0.056 0.000 0.859 175 S HN 0.408 nan 8.310 nan 0.000 0.514 176 F N 2.462 122.312 119.950 -0.167 0.000 2.365 176 F HA 0.144 4.669 4.527 -0.003 0.000 0.300 176 F C 1.744 177.513 175.800 -0.052 0.000 1.090 176 F CA 1.139 59.074 58.000 -0.108 0.000 1.408 176 F CB -0.088 38.820 39.000 -0.155 0.000 1.060 176 F HN 0.668 nan 8.300 nan 0.000 0.534 177 Q N -1.312 118.020 119.800 -0.780 0.000 2.023 177 Q HA 0.063 4.401 4.340 -0.003 0.000 0.211 177 Q C -0.464 175.364 176.000 -0.286 0.000 0.787 177 Q CA -0.435 54.948 55.803 -0.700 0.000 1.035 177 Q CB 0.064 28.027 28.738 -1.290 0.000 1.221 177 Q HN 0.312 nan 8.270 nan 0.000 0.443 178 Y N 0.041 120.126 120.300 -0.358 0.000 3.477 178 Y HA -0.267 4.282 4.550 -0.003 0.000 0.216 178 Y C -1.320 174.415 175.900 -0.275 0.000 1.296 178 Y CA 0.455 58.392 58.100 -0.272 0.000 1.535 178 Y CB -1.696 36.621 38.460 -0.238 0.000 1.482 178 Y HN 0.247 nan 8.280 nan 0.000 0.597 179 L N 1.950 123.074 121.223 -0.165 0.000 2.433 179 L HA 0.042 4.380 4.340 -0.003 0.000 0.275 179 L C 1.564 178.313 176.870 -0.203 0.000 1.128 179 L CA -0.283 54.450 54.840 -0.179 0.000 0.875 179 L CB 0.515 42.517 42.059 -0.095 0.000 1.171 179 L HN -0.029 nan 8.230 nan 0.000 0.463 180 K N 2.387 122.594 120.400 -0.321 0.000 2.439 180 K HA -0.096 4.222 4.320 -0.003 0.000 0.197 180 K C 1.543 178.083 176.600 -0.100 0.000 1.041 180 K CA 0.576 56.642 56.287 -0.368 0.000 0.970 180 K CB -0.345 31.838 32.500 -0.527 0.000 0.773 180 K HN 0.692 nan 8.250 nan 0.000 0.479 181 N N 1.083 119.751 118.700 -0.053 0.000 2.309 181 N HA -0.155 4.583 4.740 -0.003 0.000 0.182 181 N C 1.611 177.148 175.510 0.047 0.000 1.018 181 N CA 0.769 53.828 53.050 0.014 0.000 0.876 181 N CB -0.492 38.011 38.487 0.027 0.000 0.972 181 N HN 0.095 nan 8.380 nan 0.000 0.434 182 L N 0.815 122.064 121.223 0.043 0.000 2.240 182 L HA 0.082 4.420 4.340 -0.003 0.000 0.211 182 L C 2.046 178.958 176.870 0.071 0.000 1.106 182 L CA 1.327 56.206 54.840 0.065 0.000 0.793 182 L CB -0.370 41.725 42.059 0.061 0.000 0.927 182 L HN 0.425 nan 8.230 nan 0.000 0.446 183 S N -3.556 112.197 115.700 0.090 0.000 2.514 183 S HA 0.045 4.513 4.470 -0.003 0.000 0.223 183 S C 1.544 176.252 174.600 0.179 0.000 1.046 183 S CA 0.049 58.338 58.200 0.149 0.000 0.914 183 S CB -0.281 63.061 63.200 0.236 0.000 0.807 183 S HN 0.244 nan 8.310 nan 0.000 0.497 184 D N 3.538 124.050 120.400 0.186 0.000 2.133 184 D HA -0.048 4.590 4.640 -0.003 0.000 0.192 184 D C -0.787 175.571 176.300 0.096 0.000 1.001 184 D CA 1.521 55.617 54.000 0.159 0.000 0.844 184 D CB -1.633 39.242 40.800 0.123 0.000 0.944 184 D HN 0.357 nan 8.370 nan 0.000 0.447 185 P HA -0.048 nan 4.420 nan 0.000 0.217 185 P C 1.708 179.043 177.300 0.059 0.000 1.150 185 P CA 0.749 63.888 63.100 0.065 0.000 0.832 185 P CB 0.035 31.776 31.700 0.069 0.000 0.787 186 I N -1.126 119.485 120.570 0.067 0.000 2.127 186 I HA -0.249 3.919 4.170 -0.003 0.000 0.241 186 I C 2.284 178.425 176.117 0.041 0.000 1.075 186 I CA 1.509 62.842 61.300 0.056 0.000 1.334 186 I CB -0.822 37.214 38.000 0.061 0.000 1.040 186 I HN -0.126 nan 8.210 nan 0.000 0.405 187 L N 0.397 121.647 121.223 0.046 0.000 2.131 187 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 187 L C 1.829 178.696 176.870 -0.006 0.000 1.092 187 L CA 1.062 55.908 54.840 0.010 0.000 0.759 187 L CB -0.653 41.396 42.059 -0.015 0.000 0.903 187 L HN 0.356 nan 8.230 nan 0.000 0.435 188 N N -0.430 118.278 118.700 0.013 0.000 2.398 188 N HA -0.043 4.695 4.740 -0.003 0.000 0.188 188 N C -0.188 175.325 175.510 0.005 0.000 1.122 188 N CA 0.498 53.552 53.050 0.007 0.000 0.866 188 N CB 0.077 38.576 38.487 0.020 0.000 0.970 188 N HN 0.295 nan 8.380 nan 0.000 0.462 189 D N -0.173 120.232 120.400 0.009 0.000 2.461 189 D HA 0.263 4.901 4.640 -0.003 0.000 0.240 189 D C -1.802 174.497 176.300 -0.002 0.000 1.094 189 D CA -2.154 51.850 54.000 0.007 0.000 0.868 189 D CB 1.799 42.609 40.800 0.018 0.000 1.062 189 D HN -0.166 nan 8.370 nan 0.000 0.530 190 P HA -0.251 nan 4.420 nan 0.000 0.216 190 P C 1.142 178.433 177.300 -0.015 0.000 1.154 190 P CA 1.173 64.262 63.100 -0.017 0.000 0.865 190 P CB 0.217 31.905 31.700 -0.019 0.000 0.789 191 Q N -0.843 118.952 119.800 -0.009 0.000 2.083 191 Q HA -0.120 4.218 4.340 -0.003 0.000 0.198 191 Q C 2.051 178.047 176.000 -0.006 0.000 0.969 191 Q CA 1.617 57.414 55.803 -0.010 0.000 0.838 191 Q CB -0.595 28.138 28.738 -0.008 0.000 0.900 191 Q HN 0.098 nan 8.270 nan 0.000 0.436 192 A N 0.820 123.643 122.820 0.005 0.000 1.902 192 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 192 A C 1.977 179.566 177.584 0.008 0.000 1.181 192 A CA 1.300 53.346 52.037 0.015 0.000 0.623 192 A CB -0.755 18.265 19.000 0.034 0.000 0.818 192 A HN 0.485 nan 8.150 nan 0.000 0.443 193 L N -0.162 121.061 121.223 0.001 0.000 2.083 193 L HA -0.039 4.299 4.340 -0.003 0.000 0.209 193 L C 2.642 179.501 176.870 -0.018 0.000 1.083 193 L CA 2.013 56.849 54.840 -0.006 0.000 0.752 193 L CB -0.848 41.200 42.059 -0.019 0.000 0.899 193 L HN 0.353 nan 8.230 nan 0.000 0.433 194 A N -0.485 122.322 122.820 -0.022 0.000 1.978 194 A HA -0.206 4.113 4.320 -0.003 0.000 0.220 194 A C 1.889 179.455 177.584 -0.031 0.000 1.170 194 A CA 1.931 53.950 52.037 -0.029 0.000 0.636 194 A CB -0.649 18.334 19.000 -0.029 0.000 0.810 194 A HN 0.630 nan 8.150 nan 0.000 0.448 195 N N -1.314 117.370 118.700 -0.025 0.000 2.353 195 N HA 0.111 4.849 4.740 -0.003 0.000 0.185 195 N C 0.334 175.828 175.510 -0.027 0.000 1.098 195 N CA 0.163 53.195 53.050 -0.029 0.000 0.872 195 N CB 0.029 38.498 38.487 -0.030 0.000 0.970 195 N HN 0.575 nan 8.380 nan 0.000 0.467 196 M N 1.109 120.696 119.600 -0.023 0.000 2.144 196 M HA 0.107 4.585 4.480 -0.003 0.000 0.356 196 M C -0.266 176.003 176.300 -0.052 0.000 1.217 196 M CA -0.069 55.212 55.300 -0.032 0.000 1.087 196 M CB 0.947 33.542 32.600 -0.008 0.000 1.609 196 M HN -0.114 nan 8.290 nan 0.000 0.467 197 D N 4.642 124.986 120.400 -0.094 0.000 2.324 197 D HA 0.259 4.897 4.640 -0.003 0.000 0.212 197 D C -0.056 176.147 176.300 -0.163 0.000 0.984 197 D CA 1.018 54.944 54.000 -0.123 0.000 0.885 197 D CB 0.837 41.543 40.800 -0.158 0.000 0.996 197 D HN 0.509 nan 8.370 nan 0.000 0.505 198 I N 1.662 122.094 120.570 -0.231 0.000 2.468 198 I HA 0.170 4.338 4.170 -0.003 0.000 0.285 198 I C -0.569 175.413 176.117 -0.224 0.000 1.039 198 I CA -0.569 60.525 61.300 -0.343 0.000 1.074 198 I CB 3.033 40.572 38.000 -0.768 0.000 1.228 198 I HN -0.208 nan 8.210 nan 0.000 0.436 199 L N 6.160 127.306 121.223 -0.128 0.000 2.456 199 L HA 0.423 4.761 4.340 -0.003 0.000 0.277 199 L C 0.511 177.310 176.870 -0.118 0.000 1.124 199 L CA 0.182 54.959 54.840 -0.104 0.000 0.880 199 L CB 0.241 42.205 42.059 -0.158 0.000 1.192 199 L HN 0.756 nan 8.230 nan 0.000 0.463 200 G N 2.530 111.272 108.800 -0.097 0.000 2.416 200 G HA2 0.564 4.522 3.960 -0.003 0.000 0.329 200 G HA3 0.564 4.522 3.960 -0.003 0.000 0.329 200 G C -1.041 173.803 174.900 -0.093 0.000 1.173 200 G CA -0.248 44.808 45.100 -0.073 0.000 0.929 200 G HN 0.489 nan 8.290 nan 0.000 0.475 201 T N -0.155 114.306 114.554 -0.155 0.000 2.868 201 T HA 0.539 4.887 4.350 -0.003 0.000 0.306 201 T C -0.916 173.655 174.700 -0.215 0.000 1.224 201 T CA -0.627 61.325 62.100 -0.246 0.000 1.012 201 T CB 1.061 69.666 68.868 -0.437 0.000 1.221 201 T HN 0.611 nan 8.240 nan 0.000 0.499 202 H N 1.283 120.129 119.070 -0.373 0.000 2.559 202 H HA 0.586 5.140 4.556 -0.003 0.000 0.343 202 H C 0.038 175.036 175.328 -0.551 0.000 1.209 202 H CA -1.093 54.658 56.048 -0.495 0.000 1.287 202 H CB 1.440 30.984 29.762 -0.362 0.000 1.650 202 H HN 0.251 nan 8.280 nan 0.000 0.567 203 L N 1.555 122.462 121.223 -0.527 0.000 3.288 203 L HA 0.180 4.518 4.340 -0.003 0.000 0.293 203 L C -0.885 175.809 176.870 -0.293 0.000 1.294 203 L CA -0.280 54.311 54.840 -0.414 0.000 1.006 203 L CB 0.062 41.848 42.059 -0.456 0.000 1.407 203 L HN 0.511 nan 8.230 nan 0.000 0.592 204 Y N 1.087 121.270 120.300 -0.195 0.000 2.637 204 Y HA 0.331 4.879 4.550 -0.004 0.000 0.350 204 Y C 1.542 177.379 175.900 -0.104 0.000 1.069 204 Y CA 0.604 58.599 58.100 -0.175 0.000 1.397 204 Y CB 0.242 38.599 38.460 -0.171 0.000 1.163 204 Y HN 0.370 nan 8.280 nan 0.000 0.527 205 G N 2.105 110.972 108.800 0.111 0.000 2.176 205 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.253 205 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.253 205 G C 0.174 175.121 174.900 0.078 0.000 0.979 205 G CA 0.082 45.242 45.100 0.099 0.000 0.641 205 G HN 0.560 nan 8.290 nan 0.000 0.530 206 T N 1.786 116.391 114.554 0.085 0.000 2.814 206 T HA 0.462 4.810 4.350 -0.003 0.000 0.297 206 T C 0.568 175.435 174.700 0.279 0.000 0.956 206 T CA 0.009 62.198 62.100 0.147 0.000 1.123 206 T CB 1.535 70.486 68.868 0.138 0.000 0.902 206 T HN 0.432 nan 8.240 nan 0.000 0.528 207 Q N 1.556 121.466 119.800 0.184 0.000 2.417 207 Q HA 0.164 4.502 4.340 -0.003 0.000 0.241 207 Q C 1.300 177.303 176.000 0.004 0.000 1.008 207 Q CA -0.480 55.378 55.803 0.091 0.000 0.901 207 Q CB 0.838 29.604 28.738 0.045 0.000 1.259 207 Q HN 0.462 nan 8.270 nan 0.000 0.489 208 V N 0.982 120.713 119.914 -0.305 0.000 2.626 208 V HA -0.226 3.892 4.120 -0.003 0.000 0.252 208 V C 1.803 177.751 176.094 -0.243 0.000 1.067 208 V CA 2.128 64.014 62.300 -0.691 0.000 1.081 208 V CB -0.407 31.061 31.823 -0.592 0.000 0.686 208 V HN 0.821 nan 8.190 nan 0.000 0.468 209 S N 0.073 115.726 115.700 -0.077 0.000 2.561 209 S HA -0.065 4.403 4.470 -0.003 0.000 0.225 209 S C 1.393 176.023 174.600 0.049 0.000 0.977 209 S CA 0.280 58.476 58.200 -0.006 0.000 0.926 209 S CB -0.141 63.055 63.200 -0.007 0.000 0.769 209 S HN 0.682 nan 8.310 nan 0.000 0.533 210 Q N -0.184 119.682 119.800 0.110 0.000 2.220 210 Q HA 0.335 4.674 4.340 -0.003 0.000 0.205 210 Q C 0.368 176.540 176.000 0.287 0.000 0.865 210 Q CA -0.113 55.755 55.803 0.110 0.000 0.960 210 Q CB -0.635 28.124 28.738 0.034 0.000 1.097 210 Q HN 0.462 nan 8.270 nan 0.000 0.493 211 F N 1.841 121.838 119.950 0.078 0.000 2.206 211 F HA 0.094 4.619 4.527 -0.003 0.000 0.298 211 F C -1.114 174.771 175.800 0.141 0.000 1.090 211 F CA -0.753 57.357 58.000 0.183 0.000 1.323 211 F CB -1.548 37.522 39.000 0.117 0.000 1.028 211 F HN 0.027 nan 8.300 nan 0.000 0.492 212 P HA -0.004 nan 4.420 nan 0.000 0.274 212 P C -1.075 176.301 177.300 0.127 0.000 1.231 212 P CA 0.285 63.472 63.100 0.145 0.000 0.790 212 P CB 0.444 32.206 31.700 0.104 0.000 0.951 213 Y N 3.084 123.377 120.300 -0.011 0.000 2.484 213 Y HA 0.295 4.843 4.550 -0.003 0.000 0.348 213 Y C -2.236 173.690 175.900 0.043 0.000 1.103 213 Y CA -3.144 54.929 58.100 -0.044 0.000 1.317 213 Y CB 0.538 38.948 38.460 -0.085 0.000 1.096 213 Y HN 0.289 nan 8.280 nan 0.000 0.568 214 P HA -0.194 nan 4.420 nan 0.000 0.216 214 P C 1.842 179.139 177.300 -0.004 0.000 1.153 214 P CA 1.126 64.278 63.100 0.086 0.000 0.858 214 P CB 0.482 32.227 31.700 0.075 0.000 0.789 215 L N -1.664 119.548 121.223 -0.017 0.000 2.083 215 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 215 L C 2.204 178.879 176.870 -0.325 0.000 1.083 215 L CA 1.655 56.404 54.840 -0.153 0.000 0.752 215 L CB -1.311 40.703 42.059 -0.075 0.000 0.899 215 L HN -0.145 nan 8.230 nan 0.000 0.433 216 F N 0.217 119.725 119.950 -0.736 0.000 2.134 216 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 216 F C 2.271 177.918 175.800 -0.255 0.000 1.097 216 F CA 1.579 59.249 58.000 -0.550 0.000 1.264 216 F CB -0.233 38.419 39.000 -0.580 0.000 1.001 216 F HN -0.003 nan 8.300 nan 0.000 0.479 217 K N -0.056 120.230 120.400 -0.189 0.000 2.097 217 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 217 K C 2.031 178.499 176.600 -0.220 0.000 1.049 217 K CA 1.422 57.599 56.287 -0.184 0.000 0.933 217 K CB -0.562 31.909 32.500 -0.048 0.000 0.717 217 K HN 0.336 nan 8.250 nan 0.000 0.442 218 Q N 1.165 120.851 119.800 -0.190 0.000 2.137 218 Q HA -0.030 4.308 4.340 -0.003 0.000 0.198 218 Q C 1.150 177.030 176.000 -0.199 0.000 0.960 218 Q CA 1.639 57.349 55.803 -0.156 0.000 0.847 218 Q CB 0.326 29.000 28.738 -0.105 0.000 0.915 218 Q HN 0.150 nan 8.270 nan 0.000 0.448 219 K N -1.789 118.448 120.400 -0.272 0.000 2.402 219 K HA 0.286 4.604 4.320 -0.003 0.000 0.203 219 K C 0.836 177.232 176.600 -0.340 0.000 1.077 219 K CA 0.498 56.635 56.287 -0.250 0.000 1.051 219 K CB 1.016 33.411 32.500 -0.174 0.000 0.907 219 K HN 0.133 nan 8.250 nan 0.000 0.554 220 G N 1.439 109.862 108.800 -0.628 0.000 3.440 220 G HA2 0.221 4.179 3.960 -0.003 0.000 0.263 220 G HA3 0.221 4.179 3.960 -0.003 0.000 0.263 220 G C 0.313 174.902 174.900 -0.517 0.000 1.236 220 G CA -0.244 44.375 45.100 -0.801 0.000 0.927 220 G HN 0.190 nan 8.290 nan 0.000 0.530 221 A N -0.260 122.366 122.820 -0.324 0.000 2.567 221 A HA 0.474 4.792 4.320 -0.003 0.000 0.240 221 A C 1.733 179.237 177.584 -0.134 0.000 1.053 221 A CA 0.932 52.852 52.037 -0.195 0.000 0.755 221 A CB -0.170 18.746 19.000 -0.141 0.000 0.978 221 A HN 1.717 nan 8.150 nan 0.000 0.507 222 G N 1.492 110.239 108.800 -0.087 0.000 2.148 222 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.254 222 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.254 222 G C 0.096 174.979 174.900 -0.028 0.000 0.981 222 G CA 0.708 45.779 45.100 -0.048 0.000 0.670 222 G HN 0.787 nan 8.290 nan 0.000 0.528 223 K N 0.385 120.776 120.400 -0.014 0.000 2.259 223 K HA 0.610 4.928 4.320 -0.003 0.000 0.249 223 K C -0.735 175.971 176.600 0.177 0.000 0.942 223 K CA -0.972 55.356 56.287 0.067 0.000 0.816 223 K CB 1.608 34.182 32.500 0.124 0.000 1.155 223 K HN 0.080 nan 8.250 nan 0.000 0.428 224 D N 0.810 121.280 120.400 0.117 0.000 2.253 224 D HA 0.347 4.985 4.640 -0.003 0.000 0.249 224 D C -0.886 175.491 176.300 0.128 0.000 1.049 224 D CA -0.409 53.681 54.000 0.150 0.000 0.929 224 D CB 0.839 41.659 40.800 0.033 0.000 1.176 224 D HN 0.120 nan 8.370 nan 0.000 0.437 225 L N 3.219 124.552 121.223 0.185 0.000 2.342 225 L HA 0.490 4.829 4.340 -0.003 0.000 0.276 225 L C -1.998 175.092 176.870 0.367 0.000 0.997 225 L CA -0.522 54.312 54.840 -0.009 0.000 0.838 225 L CB 0.640 42.492 42.059 -0.345 0.000 1.224 225 L HN 0.277 nan 8.230 nan 0.000 0.416 226 W N 5.769 127.035 121.300 -0.057 0.000 2.702 226 W HA 0.532 5.191 4.660 -0.003 0.000 0.331 226 W C -0.254 176.105 176.519 -0.267 0.000 1.049 226 W CA -1.124 56.146 57.345 -0.125 0.000 1.230 226 W CB 1.826 31.125 29.460 -0.268 0.000 1.408 226 W HN 0.247 nan 8.180 nan 0.000 0.492 227 M N 3.834 123.215 119.600 -0.364 0.000 2.111 227 M HA 0.119 4.597 4.480 -0.003 0.000 0.351 227 M C 1.002 177.020 176.300 -0.470 0.000 1.214 227 M CA 0.054 54.889 55.300 -0.775 0.000 1.120 227 M CB 0.295 32.119 32.600 -1.293 0.000 1.443 227 M HN 0.659 nan 8.290 nan 0.000 0.429 228 T N 0.652 115.065 114.554 -0.235 0.000 3.065 228 T HA 0.266 4.614 4.350 -0.003 0.000 0.252 228 T C 0.424 175.032 174.700 -0.154 0.000 1.099 228 T CA 0.100 62.204 62.100 0.007 0.000 1.063 228 T CB 0.586 69.619 68.868 0.276 0.000 0.948 228 T HN 0.689 nan 8.240 nan 0.000 0.506 229 E N -0.347 119.513 120.200 -0.567 0.000 2.347 229 E HA 0.563 4.911 4.350 -0.003 0.000 0.285 229 E C -2.269 173.765 176.600 -0.944 0.000 0.925 229 E CA -0.641 55.306 56.400 -0.756 0.000 0.779 229 E CB 2.721 31.712 29.700 -1.181 0.000 1.233 229 E HN 0.060 nan 8.360 nan 0.000 0.414 230 V N 3.979 123.402 119.914 -0.819 0.000 3.177 230 V HA 0.516 4.635 4.120 -0.003 0.000 0.287 230 V C -2.083 173.446 176.094 -0.942 0.000 1.465 230 V CA -0.630 61.008 62.300 -1.103 0.000 1.020 230 V CB 1.980 33.259 31.823 -0.907 0.000 1.152 230 V HN 0.644 nan 8.190 nan 0.000 0.448 231 Y N 3.434 123.320 120.300 -0.691 0.000 2.499 231 Y HA 0.910 5.458 4.550 -0.003 0.000 0.347 231 Y C -1.217 174.449 175.900 -0.390 0.000 0.987 231 Y CA -1.640 55.826 58.100 -1.057 0.000 1.044 231 Y CB 1.489 39.729 38.460 -0.367 0.000 1.245 231 Y HN 0.696 nan 8.280 nan 0.000 0.461 232 Y N 3.375 123.575 120.300 -0.167 0.000 2.558 232 Y HA 0.442 4.990 4.550 -0.003 0.000 0.333 232 Y C -2.457 173.625 175.900 0.304 0.000 1.125 232 Y CA -2.483 55.613 58.100 -0.007 0.000 1.039 232 Y CB 3.022 41.251 38.460 -0.385 0.000 1.331 232 Y HN 0.456 nan 8.280 nan 0.000 0.456 233 P HA 0.099 nan 4.420 nan 0.000 0.245 233 P C -1.298 175.785 177.300 -0.361 0.000 1.206 233 P CA 0.893 63.374 63.100 -1.032 0.000 0.781 233 P CB 0.259 31.493 31.700 -0.775 0.000 0.994 234 N N -2.137 116.546 118.700 -0.028 0.000 3.185 234 N HA 0.125 4.863 4.740 -0.003 0.000 0.238 234 N C -0.433 175.060 175.510 -0.028 0.000 1.451 234 N CA -0.680 52.397 53.050 0.045 0.000 0.888 234 N CB -0.077 38.391 38.487 -0.031 0.000 1.413 234 N HN -0.251 nan 8.380 nan 0.000 0.511 235 S N -1.803 113.664 115.700 -0.388 0.000 2.552 235 S HA 0.220 4.688 4.470 -0.003 0.000 0.246 235 S C -0.665 173.638 174.600 -0.495 0.000 1.019 235 S CA -0.650 56.908 58.200 -1.071 0.000 1.045 235 S CB -0.835 61.221 63.200 -1.907 0.000 0.784 235 S HN 0.519 nan 8.310 nan 0.000 0.453 236 D N 3.279 123.591 120.400 -0.146 0.000 2.488 236 D HA 0.087 4.725 4.640 -0.003 0.000 0.238 236 D C 0.179 176.534 176.300 0.092 0.000 1.138 236 D CA 0.698 54.687 54.000 -0.017 0.000 0.873 236 D CB 0.628 41.439 40.800 0.018 0.000 1.183 236 D HN 0.168 nan 8.370 nan 0.000 0.458 237 T N 2.755 117.365 114.554 0.094 0.000 2.905 237 T HA -0.087 4.261 4.350 -0.003 0.000 0.299 237 T C 1.008 175.780 174.700 0.120 0.000 1.024 237 T CA 0.217 62.395 62.100 0.130 0.000 1.151 237 T CB -0.097 68.820 68.868 0.083 0.000 0.987 237 T HN 0.512 nan 8.240 nan 0.000 0.535 238 N N 1.812 120.591 118.700 0.132 0.000 2.725 238 N HA -0.214 4.524 4.740 -0.003 0.000 0.251 238 N C 0.886 176.469 175.510 0.122 0.000 1.031 238 N CA 0.906 54.022 53.050 0.109 0.000 0.720 238 N CB -0.987 37.546 38.487 0.077 0.000 0.930 238 N HN 0.661 nan 8.380 nan 0.000 0.543 239 S N -2.503 113.294 115.700 0.161 0.000 2.540 239 S HA 0.415 4.883 4.470 -0.003 0.000 0.218 239 S C 1.808 176.514 174.600 0.177 0.000 0.977 239 S CA 0.160 58.455 58.200 0.157 0.000 0.918 239 S CB 0.472 63.767 63.200 0.158 0.000 0.806 239 S HN 0.525 nan 8.310 nan 0.000 0.496 240 A N 1.858 124.784 122.820 0.177 0.000 2.067 240 A HA 0.018 4.336 4.320 -0.003 0.000 0.219 240 A C 1.568 179.255 177.584 0.172 0.000 1.158 240 A CA 1.316 53.453 52.037 0.166 0.000 0.661 240 A CB -0.320 18.748 19.000 0.113 0.000 0.801 240 A HN 0.414 nan 8.150 nan 0.000 0.452 241 D N -0.825 119.674 120.400 0.165 0.000 2.379 241 D HA 0.092 4.730 4.640 -0.003 0.000 0.208 241 D C 0.312 176.752 176.300 0.234 0.000 1.065 241 D CA 0.008 54.122 54.000 0.189 0.000 0.848 241 D CB 0.012 40.891 40.800 0.132 0.000 0.949 241 D HN 0.316 nan 8.370 nan 0.000 0.509 242 R N 0.706 121.329 120.500 0.205 0.000 2.458 242 R HA 0.038 4.376 4.340 -0.003 0.000 0.303 242 R C -0.129 176.332 176.300 0.269 0.000 1.013 242 R CA 0.271 56.490 56.100 0.199 0.000 1.026 242 R CB 0.682 31.061 30.300 0.130 0.000 0.948 242 R HN 0.142 nan 8.270 nan 0.000 0.417 243 W N 5.426 126.764 121.300 0.063 0.000 2.666 243 W HA 0.284 4.943 4.660 -0.002 0.000 0.334 243 W C -1.668 174.884 176.519 0.055 0.000 1.051 243 W CA -2.164 55.218 57.345 0.062 0.000 1.224 243 W CB 1.825 31.316 29.460 0.052 0.000 1.405 243 W HN 0.482 nan 8.180 nan 0.000 0.513 244 P HA -0.000 nan 4.420 nan 0.000 0.255 244 P C 0.764 177.715 177.300 -0.580 0.000 1.357 244 P CA 0.518 63.078 63.100 -0.901 0.000 0.839 244 P CB 0.095 31.506 31.700 -0.482 0.000 1.356 245 E N 1.308 121.355 120.200 -0.256 0.000 2.097 245 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 245 E C 1.803 178.320 176.600 -0.140 0.000 1.000 245 E CA 1.382 57.703 56.400 -0.132 0.000 0.804 245 E CB -0.219 29.468 29.700 -0.022 0.000 0.740 245 E HN 0.261 nan 8.360 nan 0.000 0.454 246 A N 1.035 123.756 122.820 -0.165 0.000 2.024 246 A HA -0.157 4.161 4.320 -0.003 0.000 0.220 246 A C 2.173 179.675 177.584 -0.137 0.000 1.164 246 A CA 0.923 52.926 52.037 -0.057 0.000 0.643 246 A CB -0.617 18.457 19.000 0.123 0.000 0.806 246 A HN 0.318 nan 8.150 nan 0.000 0.451 247 L N -0.393 120.573 121.223 -0.428 0.000 2.261 247 L HA -0.205 4.133 4.340 -0.003 0.000 0.216 247 L C 1.540 178.402 176.870 -0.013 0.000 1.114 247 L CA 1.040 55.730 54.840 -0.250 0.000 0.777 247 L CB -0.585 41.260 42.059 -0.357 0.000 0.910 247 L HN 0.310 nan 8.230 nan 0.000 0.440 248 D N -0.559 119.863 120.400 0.036 0.000 2.263 248 D HA -0.141 4.497 4.640 -0.003 0.000 0.208 248 D C 2.236 178.749 176.300 0.355 0.000 0.971 248 D CA 0.893 55.015 54.000 0.203 0.000 0.867 248 D CB -0.032 40.887 40.800 0.200 0.000 0.929 248 D HN 0.153 nan 8.370 nan 0.000 0.492 249 V N 1.128 121.228 119.914 0.311 0.000 2.323 249 V HA -0.219 3.899 4.120 -0.003 0.000 0.244 249 V C 2.597 178.847 176.094 0.260 0.000 1.041 249 V CA 1.924 64.450 62.300 0.376 0.000 1.025 249 V CB -0.678 31.332 31.823 0.312 0.000 0.656 249 V HN 0.271 nan 8.190 nan 0.000 0.451 250 S N -0.181 115.658 115.700 0.232 0.000 2.383 250 S HA -0.315 4.153 4.470 -0.003 0.000 0.227 250 S C 1.991 176.746 174.600 0.257 0.000 1.026 250 S CA 1.697 60.087 58.200 0.317 0.000 0.981 250 S CB -0.541 62.859 63.200 0.333 0.000 0.818 250 S HN 0.660 nan 8.310 nan 0.000 0.472 251 Q N 0.551 120.449 119.800 0.162 0.000 2.124 251 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 251 Q C 2.240 178.280 176.000 0.066 0.000 0.977 251 Q CA 1.423 57.246 55.803 0.033 0.000 0.850 251 Q CB -0.312 28.366 28.738 -0.100 0.000 0.901 251 Q HN 0.841 nan 8.270 nan 0.000 0.429 252 H N 0.146 119.210 119.070 -0.010 0.000 2.326 252 H HA -0.084 4.470 4.556 -0.003 0.000 0.301 252 H C 2.142 177.460 175.328 -0.015 0.000 1.081 252 H CA 1.574 57.569 56.048 -0.088 0.000 1.334 252 H CB 0.010 29.649 29.762 -0.205 0.000 1.385 252 H HN 0.286 nan 8.280 nan 0.000 0.504 253 I N 0.312 120.767 120.570 -0.193 0.000 2.194 253 I HA -0.350 3.818 4.170 -0.003 0.000 0.246 253 I C 2.678 178.590 176.117 -0.341 0.000 1.093 253 I CA 1.847 62.763 61.300 -0.642 0.000 1.355 253 I CB -0.550 36.770 38.000 -1.134 0.000 1.046 253 I HN 0.392 nan 8.210 nan 0.000 0.413 254 H N 1.397 120.358 119.070 -0.182 0.000 2.353 254 H HA -0.158 4.396 4.556 -0.003 0.000 0.300 254 H C 2.081 177.445 175.328 0.059 0.000 1.090 254 H CA 2.030 58.117 56.048 0.065 0.000 1.327 254 H CB -0.006 29.869 29.762 0.189 0.000 1.383 254 H HN 0.224 nan 8.280 nan 0.000 0.508 255 N N 0.355 119.054 118.700 -0.002 0.000 2.188 255 N HA -0.094 4.644 4.740 -0.003 0.000 0.184 255 N C 2.061 177.721 175.510 0.250 0.000 1.018 255 N CA 1.148 54.187 53.050 -0.019 0.000 0.858 255 N CB -0.561 37.820 38.487 -0.177 0.000 0.989 255 N HN 0.547 nan 8.380 nan 0.000 0.426 256 A N 1.484 124.468 122.820 0.274 0.000 1.908 256 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 256 A C 2.222 179.993 177.584 0.312 0.000 1.181 256 A CA 1.367 53.599 52.037 0.325 0.000 0.627 256 A CB -0.310 18.764 19.000 0.123 0.000 0.818 256 A HN 0.125 nan 8.150 nan 0.000 0.445 257 M N -0.923 118.757 119.600 0.134 0.000 2.156 257 M HA -0.025 4.453 4.480 -0.003 0.000 0.264 257 M C 2.087 178.428 176.300 0.068 0.000 1.067 257 M CA 1.247 56.633 55.300 0.143 0.000 1.131 257 M CB -0.971 31.762 32.600 0.223 0.000 1.368 257 M HN 0.254 nan 8.290 nan 0.000 0.416 258 V N -0.363 119.526 119.914 -0.042 0.000 2.685 258 V HA -0.062 4.056 4.120 -0.003 0.000 0.244 258 V C 2.231 178.321 176.094 -0.006 0.000 1.054 258 V CA 1.030 63.280 62.300 -0.083 0.000 1.076 258 V CB -0.248 31.411 31.823 -0.274 0.000 0.725 258 V HN 0.322 nan 8.190 nan 0.000 0.467 259 E N 0.842 121.073 120.200 0.053 0.000 2.102 259 E HA 0.038 4.386 4.350 -0.003 0.000 0.190 259 E C 2.190 178.889 176.600 0.164 0.000 0.971 259 E CA 1.230 57.699 56.400 0.114 0.000 0.821 259 E CB -0.282 29.475 29.700 0.096 0.000 0.777 259 E HN 0.545 nan 8.360 nan 0.000 0.460 260 G N 0.779 109.699 108.800 0.200 0.000 2.683 260 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.213 260 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.213 260 G C 0.145 174.742 174.900 -0.504 0.000 1.142 260 G CA 0.083 45.086 45.100 -0.161 0.000 0.793 260 G HN 0.035 nan 8.290 nan 0.000 0.534 261 D N -0.603 119.690 120.400 -0.179 0.000 2.811 261 D HA -0.148 4.490 4.640 -0.003 0.000 0.231 261 D C -0.242 175.962 176.300 -0.160 0.000 1.157 261 D CA 0.711 54.644 54.000 -0.112 0.000 0.716 261 D CB -1.368 39.399 40.800 -0.055 0.000 1.077 261 D HN 0.284 nan 8.370 nan 0.000 0.428 262 F N 0.328 120.262 119.950 -0.027 0.000 2.459 262 F HA 0.111 4.636 4.527 -0.003 0.000 0.346 262 F C 2.166 177.919 175.800 -0.079 0.000 1.128 262 F CA 0.324 58.271 58.000 -0.088 0.000 1.268 262 F CB 0.467 39.363 39.000 -0.174 0.000 1.161 262 F HN -0.147 nan 8.300 nan 0.000 0.583 263 Q N 1.290 121.145 119.800 0.092 0.000 2.317 263 Q HA 0.450 4.788 4.340 -0.003 0.000 0.220 263 Q C -0.284 175.469 176.000 -0.412 0.000 0.873 263 Q CA -0.014 55.751 55.803 -0.062 0.000 0.936 263 Q CB 0.885 29.674 28.738 0.087 0.000 1.105 263 Q HN 0.604 nan 8.270 nan 0.000 0.520 264 A N 0.595 123.095 122.820 -0.534 0.000 2.486 264 A HA 0.622 4.940 4.320 -0.003 0.000 0.300 264 A C -2.186 175.078 177.584 -0.534 0.000 1.048 264 A CA -0.472 51.055 52.037 -0.851 0.000 0.696 264 A CB 1.089 19.119 19.000 -1.616 0.000 1.278 264 A HN 0.237 nan 8.150 nan 0.000 0.405 265 Y N 1.933 121.849 120.300 -0.641 0.000 2.329 265 Y HA 0.566 5.114 4.550 -0.004 0.000 0.328 265 Y C -1.399 174.355 175.900 -0.242 0.000 0.992 265 Y CA -0.571 57.298 58.100 -0.384 0.000 1.151 265 Y CB 1.840 40.174 38.460 -0.209 0.000 1.150 265 Y HN 0.521 nan 8.280 nan 0.000 0.450 266 V N 6.781 126.492 119.914 -0.340 0.000 2.407 266 V HA 0.155 4.273 4.120 -0.003 0.000 0.291 266 V C -0.257 175.798 176.094 -0.065 0.000 1.018 266 V CA -0.985 61.255 62.300 -0.099 0.000 0.842 266 V CB 1.073 32.917 31.823 0.034 0.000 0.996 266 V HN 0.824 nan 8.190 nan 0.000 0.426 267 W N 4.376 125.659 121.300 -0.029 0.000 2.049 267 W HA 0.165 4.824 4.660 -0.002 0.000 0.356 267 W C 0.721 177.386 176.519 0.243 0.000 1.323 267 W CA -0.233 57.188 57.345 0.127 0.000 1.336 267 W CB 0.816 30.424 29.460 0.246 0.000 1.176 267 W HN 0.707 nan 8.180 nan 0.000 0.623 268 W N 1.597 122.838 121.300 -0.097 0.000 1.629 268 W HA -0.008 4.651 4.660 -0.002 0.000 0.623 268 W C -0.239 176.469 176.519 0.316 0.000 1.622 268 W CA -0.305 57.056 57.345 0.025 0.000 1.726 268 W CB -0.701 28.761 29.460 0.004 0.000 3.165 268 W HN 0.088 nan 8.180 nan 0.000 0.794 269 Y N 2.015 122.197 120.300 -0.197 0.000 2.805 269 Y HA -0.133 4.415 4.550 -0.003 0.000 0.331 269 Y C 1.306 177.283 175.900 0.128 0.000 1.241 269 Y CA 0.571 58.544 58.100 -0.213 0.000 1.546 269 Y CB -0.307 37.928 38.460 -0.374 0.000 1.248 269 Y HN 0.120 nan 8.280 nan 0.000 0.559 270 I N 1.445 122.161 120.570 0.243 0.000 2.179 270 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 270 I C 1.489 177.606 176.117 -0.000 0.000 1.088 270 I CA 1.262 62.655 61.300 0.156 0.000 1.357 270 I CB -0.081 37.968 38.000 0.083 0.000 1.051 270 I HN 0.424 nan 8.210 nan 0.000 0.409 271 R N 1.602 122.073 120.500 -0.048 0.000 2.239 271 R HA 0.509 4.847 4.340 -0.003 0.000 0.332 271 R C -1.015 175.198 176.300 -0.146 0.000 0.988 271 R CA -0.351 55.678 56.100 -0.119 0.000 0.859 271 R CB 0.725 30.941 30.300 -0.139 0.000 1.148 271 R HN 0.062 nan 8.270 nan 0.000 0.482 272 R N 0.384 120.786 120.500 -0.163 0.000 2.753 272 R HA 0.025 4.363 4.340 -0.003 0.000 0.272 272 R C 0.423 176.602 176.300 -0.203 0.000 1.034 272 R CA -0.049 55.906 56.100 -0.242 0.000 0.869 272 R CB 1.056 31.092 30.300 -0.440 0.000 1.264 272 R HN 0.598 nan 8.270 nan 0.000 0.481 273 S N 0.458 116.081 115.700 -0.129 0.000 2.474 273 S HA -0.137 4.331 4.470 -0.003 0.000 0.235 273 S C 1.124 175.788 174.600 0.106 0.000 0.997 273 S CA 1.385 59.590 58.200 0.009 0.000 0.949 273 S CB -0.363 62.881 63.200 0.074 0.000 0.766 273 S HN 0.671 nan 8.310 nan 0.000 0.517 274 Y N -0.174 120.216 120.300 0.149 0.000 2.555 274 Y HA 0.738 5.286 4.550 -0.003 0.000 0.259 274 Y C 0.789 176.887 175.900 0.330 0.000 1.179 274 Y CA -1.197 57.030 58.100 0.212 0.000 1.230 274 Y CB -0.502 38.071 38.460 0.187 0.000 1.146 274 Y HN 0.199 nan 8.280 nan 0.000 0.526 275 G N 1.238 110.056 108.800 0.029 0.000 2.552 275 G HA2 0.384 4.343 3.960 -0.003 0.000 0.318 275 G HA3 0.384 4.343 3.960 -0.003 0.000 0.318 275 G C -1.833 172.950 174.900 -0.196 0.000 1.240 275 G CA -1.921 43.180 45.100 0.003 0.000 1.002 275 G HN -0.067 nan 8.290 nan 0.000 0.493 276 P HA -0.045 nan 4.420 nan 0.000 0.221 276 P C 0.591 177.720 177.300 -0.285 0.000 1.150 276 P CA 1.089 63.986 63.100 -0.337 0.000 0.800 276 P CB 0.341 31.883 31.700 -0.263 0.000 0.787 277 M N -0.084 119.370 119.600 -0.244 0.000 2.243 277 M HA 0.298 4.776 4.480 -0.003 0.000 0.324 277 M C -0.504 175.703 176.300 -0.155 0.000 1.031 277 M CA -0.777 54.385 55.300 -0.229 0.000 0.949 277 M CB 2.010 34.451 32.600 -0.265 0.000 1.615 277 M HN -0.314 nan 8.290 nan 0.000 0.430 278 K N 2.639 122.966 120.400 -0.122 0.000 2.168 278 K HA 0.131 4.449 4.320 -0.003 0.000 0.258 278 K C 0.401 176.948 176.600 -0.088 0.000 1.010 278 K CA -0.577 55.662 56.287 -0.080 0.000 0.929 278 K CB 0.604 33.078 32.500 -0.045 0.000 0.998 278 K HN 0.629 nan 8.250 nan 0.000 0.479 279 E N 1.742 121.900 120.200 -0.071 0.000 2.510 279 E HA -0.153 4.195 4.350 -0.003 0.000 0.202 279 E C 0.436 176.999 176.600 -0.061 0.000 1.072 279 E CA 0.888 57.245 56.400 -0.071 0.000 0.883 279 E CB -0.058 29.607 29.700 -0.059 0.000 0.818 279 E HN 0.538 nan 8.360 nan 0.000 0.548 280 D N -1.345 119.020 120.400 -0.057 0.000 2.395 280 D HA 0.081 4.719 4.640 -0.003 0.000 0.213 280 D C 1.240 177.501 176.300 -0.065 0.000 1.110 280 D CA 0.414 54.383 54.000 -0.051 0.000 0.835 280 D CB 0.304 41.082 40.800 -0.035 0.000 0.965 280 D HN 0.092 nan 8.370 nan 0.000 0.505 281 G N 0.492 109.239 108.800 -0.088 0.000 2.176 281 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.253 281 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.253 281 G C 0.480 175.305 174.900 -0.124 0.000 0.979 281 G CA 0.583 45.616 45.100 -0.112 0.000 0.641 281 G HN 0.758 nan 8.290 nan 0.000 0.530 282 T N -0.987 113.506 114.554 -0.102 0.000 2.912 282 T HA 0.733 5.081 4.350 -0.003 0.000 0.280 282 T C 0.557 175.170 174.700 -0.144 0.000 0.989 282 T CA -0.820 61.220 62.100 -0.100 0.000 0.995 282 T CB 2.046 70.890 68.868 -0.040 0.000 1.077 282 T HN 0.460 nan 8.240 nan 0.000 0.531 283 I N 2.659 123.118 120.570 -0.184 0.000 2.371 283 I HA 0.247 4.415 4.170 -0.003 0.000 0.290 283 I C 1.254 177.278 176.117 -0.156 0.000 1.028 283 I CA -0.595 60.501 61.300 -0.340 0.000 1.345 283 I CB 1.121 38.664 38.000 -0.761 0.000 1.407 283 I HN 0.887 nan 8.210 nan 0.000 0.501 284 S N 6.270 121.895 115.700 -0.126 0.000 2.608 284 S HA 0.226 4.694 4.470 -0.003 0.000 0.261 284 S C 1.086 175.802 174.600 0.193 0.000 1.314 284 S CA -0.619 57.605 58.200 0.039 0.000 0.992 284 S CB 1.143 64.350 63.200 0.012 0.000 0.935 284 S HN 0.516 nan 8.310 nan 0.000 0.564 285 K N 0.925 121.500 120.400 0.291 0.000 2.147 285 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 285 K C 2.255 179.080 176.600 0.375 0.000 1.049 285 K CA 1.174 57.724 56.287 0.438 0.000 0.936 285 K CB -0.389 32.416 32.500 0.508 0.000 0.722 285 K HN 0.622 nan 8.250 nan 0.000 0.446 286 R N -0.274 120.349 120.500 0.205 0.000 2.066 286 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 286 R C 2.483 178.777 176.300 -0.010 0.000 1.131 286 R CA 1.316 57.469 56.100 0.089 0.000 0.955 286 R CB -0.628 29.678 30.300 0.010 0.000 0.851 286 R HN 0.285 nan 8.270 nan 0.000 0.432 287 G N 0.262 109.005 108.800 -0.095 0.000 2.469 287 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 287 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 287 G C 0.997 175.817 174.900 -0.134 0.000 1.150 287 G CA 0.908 45.888 45.100 -0.201 0.000 0.763 287 G HN 0.290 nan 8.290 nan 0.000 0.561 288 Y N 1.062 121.403 120.300 0.068 0.000 2.293 288 Y HA -0.051 4.497 4.550 -0.004 0.000 0.291 288 Y C 2.858 178.920 175.900 0.269 0.000 1.137 288 Y CA 1.124 59.303 58.100 0.132 0.000 1.202 288 Y CB -0.225 38.325 38.460 0.151 0.000 0.990 288 Y HN 0.173 nan 8.280 nan 0.000 0.537 289 N N -0.284 118.651 118.700 0.391 0.000 2.120 289 N HA -0.183 4.555 4.740 -0.003 0.000 0.188 289 N C 1.800 177.505 175.510 0.325 0.000 1.024 289 N CA 1.540 54.799 53.050 0.348 0.000 0.852 289 N CB -0.254 38.388 38.487 0.258 0.000 1.003 289 N HN 0.399 nan 8.380 nan 0.000 0.424 290 M N 0.709 120.435 119.600 0.209 0.000 2.086 290 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 290 M C 2.390 178.790 176.300 0.167 0.000 1.067 290 M CA 1.257 56.660 55.300 0.172 0.000 1.116 290 M CB -0.388 32.319 32.600 0.178 0.000 1.348 290 M HN 0.111 nan 8.290 nan 0.000 0.407 291 A N -0.661 122.240 122.820 0.134 0.000 2.024 291 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 291 A C 1.778 179.391 177.584 0.049 0.000 1.164 291 A CA 1.436 53.493 52.037 0.034 0.000 0.643 291 A CB -1.207 17.756 19.000 -0.062 0.000 0.806 291 A HN 0.511 nan 8.150 nan 0.000 0.451 292 H N -2.179 116.944 119.070 0.089 0.000 2.489 292 H HA -0.108 4.446 4.556 -0.003 0.000 0.293 292 H C 1.503 176.661 175.328 -0.283 0.000 1.066 292 H CA 1.757 57.778 56.048 -0.046 0.000 1.305 292 H CB -0.053 29.598 29.762 -0.186 0.000 1.386 292 H HN 0.658 nan 8.280 nan 0.000 0.551 293 F N 0.209 120.077 119.950 -0.137 0.000 2.243 293 F HA -0.087 4.438 4.527 -0.004 0.000 0.287 293 F C 2.860 178.251 175.800 -0.681 0.000 1.067 293 F CA 0.846 58.506 58.000 -0.566 0.000 1.304 293 F CB -0.421 37.908 39.000 -1.118 0.000 1.087 293 F HN 0.021 nan 8.300 nan 0.000 0.513 294 S N -0.078 115.369 115.700 -0.421 0.000 2.447 294 S HA -0.116 4.352 4.470 -0.003 0.000 0.233 294 S C 1.570 176.096 174.600 -0.123 0.000 1.006 294 S CA 0.945 59.034 58.200 -0.185 0.000 0.957 294 S CB -0.461 62.814 63.200 0.125 0.000 0.773 294 S HN 0.370 nan 8.310 nan 0.000 0.507 295 K N -0.631 119.617 120.400 -0.254 0.000 2.352 295 K HA 0.296 4.614 4.320 -0.003 0.000 0.194 295 K C 0.601 176.728 176.600 -0.787 0.000 1.038 295 K CA 0.408 56.368 56.287 -0.545 0.000 1.023 295 K CB 0.090 32.103 32.500 -0.811 0.000 0.840 295 K HN 0.464 nan 8.250 nan 0.000 0.519 296 F N -0.392 119.367 119.950 -0.318 0.000 2.667 296 F HA 0.094 4.619 4.527 -0.003 0.000 0.288 296 F C 0.845 176.374 175.800 -0.451 0.000 1.086 296 F CA -0.301 57.503 58.000 -0.327 0.000 1.297 296 F CB 0.631 39.468 39.000 -0.271 0.000 1.059 296 F HN -0.368 nan 8.300 nan 0.000 0.624 297 V N 3.931 123.696 119.914 -0.249 0.000 2.174 297 V HA 0.247 4.365 4.120 -0.003 0.000 0.259 297 V C 0.182 176.087 176.094 -0.314 0.000 1.261 297 V CA -0.662 61.395 62.300 -0.406 0.000 1.137 297 V CB -0.998 30.640 31.823 -0.309 0.000 1.290 297 V HN 0.051 nan 8.190 nan 0.000 0.486 298 R N 3.112 123.221 120.500 -0.652 0.000 2.679 298 R HA 0.303 4.641 4.340 -0.003 0.000 0.269 298 R C -2.479 173.781 176.300 -0.067 0.000 1.076 298 R CA -2.517 53.414 56.100 -0.282 0.000 1.160 298 R CB -0.339 29.826 30.300 -0.224 0.000 1.054 298 R HN 0.218 nan 8.270 nan 0.000 0.507 299 P HA 0.037 nan 4.420 nan 0.000 0.264 299 P C 0.654 178.056 177.300 0.171 0.000 1.193 299 P CA 0.991 64.124 63.100 0.054 0.000 0.763 299 P CB 0.428 32.132 31.700 0.006 0.000 0.810 300 G N 1.771 110.684 108.800 0.188 0.000 2.307 300 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.210 300 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.210 300 G C -0.056 175.000 174.900 0.260 0.000 1.005 300 G CA -0.585 44.637 45.100 0.204 0.000 0.634 300 G HN 0.457 nan 8.290 nan 0.000 0.496 301 Y N 0.775 121.137 120.300 0.103 0.000 2.578 301 Y HA 0.362 4.910 4.550 -0.003 0.000 0.339 301 Y C 0.923 176.933 175.900 0.184 0.000 1.231 301 Y CA -0.069 58.121 58.100 0.150 0.000 1.461 301 Y CB 1.047 39.612 38.460 0.176 0.000 1.323 301 Y HN 0.085 nan 8.280 nan 0.000 0.590 302 V N 4.402 124.500 119.914 0.306 0.000 2.448 302 V HA 0.316 4.434 4.120 -0.003 0.000 0.295 302 V C -0.043 176.238 176.094 0.311 0.000 1.025 302 V CA -1.303 61.150 62.300 0.255 0.000 0.859 302 V CB 1.426 33.331 31.823 0.137 0.000 0.988 302 V HN 0.678 nan 8.190 nan 0.000 0.431 303 R N 4.506 125.197 120.500 0.319 0.000 2.570 303 R HA 0.367 4.705 4.340 -0.003 0.000 0.277 303 R C -0.303 175.999 176.300 0.003 0.000 1.039 303 R CA 0.027 56.183 56.100 0.093 0.000 1.065 303 R CB 0.360 30.702 30.300 0.070 0.000 0.964 303 R HN 0.841 nan 8.270 nan 0.000 0.428 304 I N -0.554 119.960 120.570 -0.093 0.000 2.910 304 I HA 0.429 4.597 4.170 -0.003 0.000 0.310 304 I C -0.639 175.443 176.117 -0.057 0.000 1.043 304 I CA -1.257 60.020 61.300 -0.038 0.000 1.053 304 I CB 1.804 39.804 38.000 -0.000 0.000 1.242 304 I HN 0.468 nan 8.210 nan 0.000 0.452 305 D N 2.665 123.054 120.400 -0.020 0.000 2.425 305 D HA 0.555 5.193 4.640 -0.003 0.000 0.247 305 D C -0.574 175.723 176.300 -0.005 0.000 1.147 305 D CA 0.592 54.585 54.000 -0.011 0.000 0.879 305 D CB 0.918 41.718 40.800 -0.001 0.000 1.179 305 D HN 0.928 nan 8.370 nan 0.000 0.456 306 A N 2.467 125.290 122.820 0.005 0.000 2.566 306 A HA 0.457 4.775 4.320 -0.003 0.000 0.297 306 A C -0.304 177.303 177.584 0.038 0.000 1.059 306 A CA -0.880 51.173 52.037 0.026 0.000 0.691 306 A CB 1.171 20.200 19.000 0.048 0.000 1.282 306 A HN 0.428 nan 8.150 nan 0.000 0.401 307 T N 2.456 117.021 114.554 0.018 0.000 2.778 307 T HA 0.097 4.445 4.350 -0.003 0.000 0.282 307 T C 1.446 176.181 174.700 0.058 0.000 0.983 307 T CA 1.096 63.202 62.100 0.009 0.000 1.193 307 T CB 0.144 68.981 68.868 -0.051 0.000 0.938 307 T HN 0.733 nan 8.240 nan 0.000 0.523 308 K N 3.095 123.554 120.400 0.100 0.000 2.284 308 K HA 0.090 4.408 4.320 -0.003 0.000 0.198 308 K C 0.984 177.708 176.600 0.206 0.000 1.048 308 K CA 0.425 56.845 56.287 0.222 0.000 0.987 308 K CB 0.527 33.180 32.500 0.255 0.000 0.800 308 K HN 0.507 nan 8.250 nan 0.000 0.486 309 N N 1.109 119.858 118.700 0.082 0.000 2.673 309 N HA 0.165 4.903 4.740 -0.003 0.000 0.265 309 N C -2.126 173.331 175.510 -0.088 0.000 1.709 309 N CA -1.038 52.001 53.050 -0.017 0.000 0.792 309 N CB 1.224 39.763 38.487 0.088 0.000 1.286 309 N HN -0.023 nan 8.380 nan 0.000 0.506 310 P HA 0.082 nan 4.420 nan 0.000 0.227 310 P C -0.375 176.843 177.300 -0.137 0.000 1.161 310 P CA 0.717 63.738 63.100 -0.131 0.000 0.788 310 P CB 0.460 32.052 31.700 -0.179 0.000 0.822 311 N N -1.022 117.578 118.700 -0.166 0.000 2.455 311 N HA 0.387 5.125 4.740 -0.003 0.000 0.278 311 N C -0.926 174.475 175.510 -0.181 0.000 1.291 311 N CA -0.666 52.297 53.050 -0.144 0.000 0.780 311 N CB 1.936 40.349 38.487 -0.123 0.000 1.520 311 N HN -0.138 nan 8.380 nan 0.000 0.486 312 A N 0.952 123.697 122.820 -0.125 0.000 2.553 312 A HA 0.094 4.412 4.320 -0.003 0.000 0.258 312 A C 0.512 177.997 177.584 -0.165 0.000 1.069 312 A CA 0.517 52.486 52.037 -0.113 0.000 0.767 312 A CB -1.108 17.860 19.000 -0.054 0.000 0.997 312 A HN 0.901 nan 8.150 nan 0.000 0.512 313 N N -0.614 117.941 118.700 -0.241 0.000 2.878 313 N HA -0.155 4.583 4.740 -0.003 0.000 0.247 313 N C -0.569 174.607 175.510 -0.557 0.000 1.021 313 N CA 0.944 53.830 53.050 -0.273 0.000 0.873 313 N CB -1.379 37.083 38.487 -0.041 0.000 1.128 313 N HN 0.464 nan 8.380 nan 0.000 0.571 314 V N 1.273 120.758 119.914 -0.716 0.000 2.370 314 V HA 0.433 4.551 4.120 -0.003 0.000 0.283 314 V C -0.479 175.129 176.094 -0.809 0.000 1.023 314 V CA -0.414 61.545 62.300 -0.568 0.000 0.857 314 V CB 0.462 32.121 31.823 -0.274 0.000 0.985 314 V HN 0.075 nan 8.190 nan 0.000 0.443 315 Y N 3.344 123.569 120.300 -0.124 0.000 2.331 315 Y HA 0.687 5.235 4.550 -0.003 0.000 0.334 315 Y C -0.115 175.688 175.900 -0.162 0.000 0.960 315 Y CA -1.002 56.908 58.100 -0.316 0.000 1.130 315 Y CB 2.002 40.015 38.460 -0.745 0.000 1.164 315 Y HN 0.358 nan 8.280 nan 0.000 0.458 316 V N 3.305 123.322 119.914 0.171 0.000 2.540 316 V HA 0.725 4.843 4.120 -0.003 0.000 0.302 316 V C -0.469 175.891 176.094 0.443 0.000 1.035 316 V CA -0.722 61.761 62.300 0.304 0.000 0.873 316 V CB 1.761 33.739 31.823 0.259 0.000 0.992 316 V HN 0.840 nan 8.190 nan 0.000 0.428 317 S N 3.121 119.075 115.700 0.423 0.000 2.599 317 S HA 0.994 5.462 4.470 -0.003 0.000 0.287 317 S C -0.650 174.013 174.600 0.106 0.000 1.105 317 S CA -0.375 57.982 58.200 0.261 0.000 0.899 317 S CB 2.428 65.849 63.200 0.369 0.000 1.100 317 S HN 1.516 nan 8.310 nan 0.000 0.482 318 A N 0.926 123.571 122.820 -0.291 0.000 2.539 318 A HA 0.859 5.177 4.320 -0.003 0.000 0.296 318 A C -1.986 175.219 177.584 -0.632 0.000 1.073 318 A CA -0.799 51.104 52.037 -0.223 0.000 0.700 318 A CB 1.006 19.990 19.000 -0.026 0.000 1.296 318 A HN 0.886 nan 8.150 nan 0.000 0.405 319 Y N 0.096 120.528 120.300 0.219 0.000 2.571 319 Y HA 0.594 5.143 4.550 -0.003 0.000 0.341 319 Y C -0.026 176.016 175.900 0.237 0.000 1.076 319 Y CA -0.873 57.385 58.100 0.263 0.000 1.029 319 Y CB 2.385 41.067 38.460 0.370 0.000 1.308 319 Y HN 0.784 nan 8.280 nan 0.000 0.461 320 K N 0.645 121.222 120.400 0.295 0.000 2.375 320 K HA 0.988 5.306 4.320 -0.003 0.000 0.249 320 K C -0.812 175.630 176.600 -0.264 0.000 0.942 320 K CA -1.004 55.325 56.287 0.070 0.000 0.806 320 K CB 2.766 35.287 32.500 0.035 0.000 1.227 320 K HN 0.920 nan 8.250 nan 0.000 0.430 321 G N 0.937 109.381 108.800 -0.594 0.000 2.442 321 G HA2 0.293 4.251 3.960 -0.003 0.000 0.296 321 G HA3 0.293 4.251 3.960 -0.003 0.000 0.296 321 G C -1.326 173.200 174.900 -0.623 0.000 1.564 321 G CA -0.741 43.743 45.100 -1.026 0.000 0.828 321 G HN 0.619 nan 8.290 nan 0.000 0.571 322 D N -0.154 120.063 120.400 -0.305 0.000 2.751 322 D HA -0.203 4.435 4.640 -0.003 0.000 0.233 322 D C 0.875 177.162 176.300 -0.023 0.000 1.149 322 D CA 1.715 55.672 54.000 -0.073 0.000 0.682 322 D CB -1.001 39.835 40.800 0.060 0.000 1.068 322 D HN 0.950 nan 8.370 nan 0.000 0.429 323 N N -1.401 117.274 118.700 -0.042 0.000 2.747 323 N HA -0.256 4.482 4.740 -0.003 0.000 0.249 323 N C -0.568 174.958 175.510 0.026 0.000 1.107 323 N CA 1.388 54.437 53.050 -0.002 0.000 0.707 323 N CB -0.260 38.237 38.487 0.016 0.000 1.054 323 N HN 0.457 nan 8.380 nan 0.000 0.555 324 K N -0.324 120.090 120.400 0.023 0.000 2.435 324 K HA 0.694 5.012 4.320 -0.003 0.000 0.251 324 K C -0.907 175.761 176.600 0.113 0.000 0.954 324 K CA -0.807 55.538 56.287 0.098 0.000 0.820 324 K CB 2.726 35.340 32.500 0.189 0.000 1.292 324 K HN -0.162 nan 8.250 nan 0.000 0.436 325 V N 2.203 122.206 119.914 0.148 0.000 2.417 325 V HA 0.358 4.476 4.120 -0.003 0.000 0.291 325 V C -0.676 175.559 176.094 0.236 0.000 1.024 325 V CA -0.870 61.538 62.300 0.179 0.000 0.861 325 V CB 1.722 33.624 31.823 0.132 0.000 0.985 325 V HN 0.444 nan 8.190 nan 0.000 0.436 326 V N 6.516 126.623 119.914 0.322 0.000 2.417 326 V HA 0.553 4.671 4.120 -0.003 0.000 0.291 326 V C -0.284 176.006 176.094 0.326 0.000 1.024 326 V CA -0.394 62.103 62.300 0.328 0.000 0.861 326 V CB 1.749 33.802 31.823 0.383 0.000 0.985 326 V HN 0.679 nan 8.190 nan 0.000 0.436 327 I N 4.870 125.587 120.570 0.245 0.000 2.436 327 I HA 0.474 4.642 4.170 -0.003 0.000 0.289 327 I C -0.745 175.505 176.117 0.221 0.000 1.010 327 I CA -0.858 60.579 61.300 0.228 0.000 1.098 327 I CB 2.229 40.264 38.000 0.058 0.000 1.266 327 I HN 0.264 nan 8.210 nan 0.000 0.434 328 V N 5.449 125.478 119.914 0.192 0.000 2.328 328 V HA 0.657 4.775 4.120 -0.003 0.000 0.278 328 V C 0.229 176.422 176.094 0.164 0.000 1.021 328 V CA -0.473 61.843 62.300 0.027 0.000 0.838 328 V CB 1.215 32.855 31.823 -0.305 0.000 0.999 328 V HN 0.810 nan 8.190 nan 0.000 0.447 329 A N 6.805 129.726 122.820 0.168 0.000 2.311 329 A HA 0.872 5.190 4.320 -0.003 0.000 0.306 329 A C -0.709 176.948 177.584 0.122 0.000 1.189 329 A CA -0.448 51.735 52.037 0.244 0.000 0.791 329 A CB 0.590 19.883 19.000 0.488 0.000 1.172 329 A HN 0.783 nan 8.150 nan 0.000 0.481 330 I N 2.572 123.207 120.570 0.108 0.000 2.354 330 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 330 I C -0.201 175.955 176.117 0.065 0.000 0.989 330 I CA -0.628 60.725 61.300 0.088 0.000 1.188 330 I CB 1.805 39.898 38.000 0.154 0.000 1.342 330 I HN 0.613 nan 8.210 nan 0.000 0.457 331 N N 5.872 124.601 118.700 0.048 0.000 2.518 331 N HA 0.268 5.006 4.740 -0.003 0.000 0.254 331 N C -0.251 175.283 175.510 0.040 0.000 0.979 331 N CA -0.448 52.610 53.050 0.013 0.000 0.930 331 N CB 1.172 39.660 38.487 0.001 0.000 1.152 331 N HN 0.471 nan 8.380 nan 0.000 0.505 332 K N 0.647 121.073 120.400 0.043 0.000 2.397 332 K HA 0.137 4.455 4.320 -0.003 0.000 0.202 332 K C 0.427 177.048 176.600 0.035 0.000 1.022 332 K CA -0.230 56.089 56.287 0.053 0.000 1.141 332 K CB 0.282 32.849 32.500 0.112 0.000 0.857 332 K HN 0.642 nan 8.250 nan 0.000 0.514 333 S N -0.348 115.361 115.700 0.016 0.000 2.681 333 S HA 0.211 4.679 4.470 -0.003 0.000 0.270 333 S C 0.680 175.300 174.600 0.034 0.000 1.209 333 S CA -0.719 57.491 58.200 0.016 0.000 0.988 333 S CB 0.843 64.040 63.200 -0.005 0.000 1.006 333 S HN 0.053 nan 8.310 nan 0.000 0.558 334 N N 0.850 119.571 118.700 0.036 0.000 2.270 334 N HA 0.128 4.866 4.740 -0.003 0.000 0.198 334 N C -0.154 175.385 175.510 0.049 0.000 1.117 334 N CA 0.341 53.420 53.050 0.049 0.000 0.845 334 N CB 0.322 38.837 38.487 0.046 0.000 0.980 334 N HN 0.867 nan 8.380 nan 0.000 0.486 335 T N -2.748 111.829 114.554 0.037 0.000 2.885 335 T HA 0.641 4.989 4.350 -0.003 0.000 0.285 335 T C 0.528 175.245 174.700 0.029 0.000 1.019 335 T CA -0.928 61.197 62.100 0.040 0.000 1.010 335 T CB 2.356 71.242 68.868 0.030 0.000 1.022 335 T HN -0.014 nan 8.240 nan 0.000 0.466 336 G N 0.259 109.092 108.800 0.054 0.000 2.483 336 G HA2 0.509 4.467 3.960 -0.003 0.000 0.248 336 G HA3 0.509 4.467 3.960 -0.003 0.000 0.248 336 G C -0.630 174.248 174.900 -0.035 0.000 1.248 336 G CA -0.473 44.616 45.100 -0.018 0.000 0.838 336 G HN 1.101 nan 8.290 nan 0.000 0.566 337 V N 2.168 121.982 119.914 -0.165 0.000 2.876 337 V HA 0.567 4.685 4.120 -0.003 0.000 0.312 337 V C -1.077 175.006 176.094 -0.017 0.000 1.085 337 V CA -1.343 60.928 62.300 -0.048 0.000 0.945 337 V CB 2.160 33.956 31.823 -0.045 0.000 1.017 337 V HN 0.734 nan 8.190 nan 0.000 0.428 338 N N 4.120 122.894 118.700 0.124 0.000 2.430 338 N HA 0.520 5.258 4.740 -0.003 0.000 0.292 338 N C -1.112 174.510 175.510 0.187 0.000 1.051 338 N CA -0.373 52.830 53.050 0.255 0.000 0.917 338 N CB 1.909 40.603 38.487 0.346 0.000 1.164 338 N HN 0.695 nan 8.380 nan 0.000 0.484 339 Q N 1.057 120.901 119.800 0.073 0.000 2.323 339 Q HA 0.310 4.648 4.340 -0.003 0.000 0.271 339 Q C -1.309 174.196 176.000 -0.826 0.000 1.048 339 Q CA -0.666 54.885 55.803 -0.420 0.000 0.792 339 Q CB 1.278 29.650 28.738 -0.610 0.000 1.280 339 Q HN 0.409 nan 8.270 nan 0.000 0.441 340 N N 2.786 120.696 118.700 -1.316 0.000 2.406 340 N HA 0.250 4.988 4.740 -0.003 0.000 0.251 340 N C -1.535 173.273 175.510 -1.169 0.000 1.069 340 N CA -0.042 52.038 53.050 -1.617 0.000 0.947 340 N CB 0.221 37.545 38.487 -1.937 0.000 1.111 340 N HN 0.393 nan 8.380 nan 0.000 0.497 341 F N 3.186 122.572 119.950 -0.940 0.000 2.368 341 F HA 0.243 4.768 4.527 -0.003 0.000 0.362 341 F C 0.273 175.769 175.800 -0.507 0.000 1.137 341 F CA -0.707 56.809 58.000 -0.807 0.000 1.161 341 F CB 0.626 38.855 39.000 -1.285 0.000 1.265 341 F HN 0.067 nan 8.300 nan 0.000 0.530 342 V N 5.407 125.194 119.914 -0.213 0.000 2.385 342 V HA 0.162 4.280 4.120 -0.003 0.000 0.269 342 V C 0.191 176.277 176.094 -0.013 0.000 1.043 342 V CA -0.573 61.673 62.300 -0.090 0.000 0.906 342 V CB 1.173 32.917 31.823 -0.132 0.000 0.995 342 V HN 0.411 nan 8.190 nan 0.000 0.467 343 L N 5.769 127.019 121.223 0.044 0.000 2.288 343 L HA 0.374 4.712 4.340 -0.003 0.000 0.283 343 L C 0.468 177.364 176.870 0.044 0.000 1.072 343 L CA 0.234 55.109 54.840 0.059 0.000 0.862 343 L CB 0.877 42.995 42.059 0.098 0.000 1.245 343 L HN 0.751 nan 8.230 nan 0.000 0.432 344 Q N 2.474 122.289 119.800 0.026 0.000 2.313 344 Q HA 0.056 4.394 4.340 -0.003 0.000 0.266 344 Q C 0.533 176.548 176.000 0.025 0.000 0.989 344 Q CA 0.250 56.065 55.803 0.021 0.000 0.890 344 Q CB 0.584 29.328 28.738 0.010 0.000 1.200 344 Q HN 0.585 nan 8.270 nan 0.000 0.396 345 N N -0.439 118.276 118.700 0.024 0.000 2.929 345 N HA -0.229 4.510 4.740 -0.003 0.000 0.234 345 N C 0.095 175.622 175.510 0.028 0.000 0.908 345 N CA 0.602 53.666 53.050 0.023 0.000 0.993 345 N CB -0.895 37.603 38.487 0.019 0.000 1.075 345 N HN 0.655 nan 8.380 nan 0.000 0.603 346 G N -0.036 108.785 108.800 0.036 0.000 2.448 346 G HA2 0.531 4.489 3.960 -0.003 0.000 0.285 346 G HA3 0.531 4.489 3.960 -0.003 0.000 0.285 346 G C -0.108 174.817 174.900 0.041 0.000 1.176 346 G CA 0.238 45.362 45.100 0.041 0.000 0.852 346 G HN 0.385 nan 8.290 nan 0.000 0.530 347 S N -0.380 115.342 115.700 0.038 0.000 2.539 347 S HA 0.687 5.155 4.470 -0.003 0.000 0.235 347 S C -0.220 174.399 174.600 0.032 0.000 1.326 347 S CA -0.391 57.829 58.200 0.033 0.000 1.183 347 S CB 1.157 64.372 63.200 0.025 0.000 1.073 347 S HN 1.222 nan 8.310 nan 0.000 0.480 348 A N 2.321 125.163 122.820 0.037 0.000 2.325 348 A HA 0.845 5.163 4.320 -0.003 0.000 0.333 348 A C 0.928 178.518 177.584 0.011 0.000 1.155 348 A CA -0.287 51.767 52.037 0.028 0.000 0.814 348 A CB 1.375 20.399 19.000 0.041 0.000 1.206 348 A HN 1.166 nan 8.150 nan 0.000 0.482 349 S N 1.611 117.310 115.700 -0.002 0.000 2.541 349 S HA 0.128 4.596 4.470 -0.003 0.000 0.219 349 S C 0.574 175.153 174.600 -0.035 0.000 1.025 349 S CA 0.580 58.774 58.200 -0.011 0.000 0.917 349 S CB -0.629 62.569 63.200 -0.003 0.000 0.859 349 S HN 1.055 nan 8.310 nan 0.000 0.584 350 N N -0.811 117.859 118.700 -0.050 0.000 2.761 350 N HA 0.641 5.379 4.740 -0.003 0.000 0.283 350 N C -1.863 173.562 175.510 -0.142 0.000 1.377 350 N CA -1.089 51.907 53.050 -0.090 0.000 0.791 350 N CB 2.079 40.530 38.487 -0.060 0.000 1.540 350 N HN 0.104 nan 8.380 nan 0.000 0.539 351 V N 0.644 120.444 119.914 -0.191 0.000 2.612 351 V HA 0.463 4.581 4.120 -0.003 0.000 0.301 351 V C -0.668 175.338 176.094 -0.146 0.000 1.059 351 V CA -0.736 61.424 62.300 -0.233 0.000 0.886 351 V CB 1.194 32.668 31.823 -0.582 0.000 1.007 351 V HN 0.833 nan 8.190 nan 0.000 0.426 352 S N 4.643 120.283 115.700 -0.099 0.000 2.687 352 S HA 0.889 5.357 4.470 -0.003 0.000 0.283 352 S C -0.196 174.240 174.600 -0.274 0.000 1.170 352 S CA -0.942 57.108 58.200 -0.249 0.000 1.008 352 S CB 1.554 64.572 63.200 -0.304 0.000 1.026 352 S HN 0.915 nan 8.310 nan 0.000 0.541 353 R N -0.347 119.788 120.500 -0.609 0.000 2.710 353 R HA 0.583 4.921 4.340 -0.003 0.000 0.270 353 R C -2.127 173.791 176.300 -0.635 0.000 1.021 353 R CA -0.975 54.835 56.100 -0.483 0.000 0.889 353 R CB 1.234 31.240 30.300 -0.490 0.000 1.243 353 R HN 0.621 nan 8.270 nan 0.000 0.464 354 W N 1.802 122.935 121.300 -0.279 0.000 3.138 354 W HA 0.568 5.226 4.660 -0.004 0.000 0.331 354 W C -1.005 175.476 176.519 -0.063 0.000 1.166 354 W CA -0.876 56.383 57.345 -0.144 0.000 1.212 354 W CB 2.262 31.652 29.460 -0.115 0.000 1.399 354 W HN 0.362 nan 8.180 nan 0.000 0.514 355 I N 2.107 122.794 120.570 0.196 0.000 2.534 355 I HA 0.274 4.443 4.170 -0.003 0.000 0.288 355 I C -0.261 175.949 176.117 0.154 0.000 1.077 355 I CA -0.546 60.838 61.300 0.141 0.000 1.051 355 I CB 2.513 40.521 38.000 0.014 0.000 1.234 355 I HN 0.047 nan 8.210 nan 0.000 0.425 356 T N 4.185 118.867 114.554 0.213 0.000 2.824 356 T HA 0.645 4.993 4.350 -0.003 0.000 0.280 356 T C -0.045 174.650 174.700 -0.008 0.000 0.995 356 T CA -0.568 61.591 62.100 0.098 0.000 1.009 356 T CB 1.566 70.614 68.868 0.301 0.000 0.955 356 T HN 0.801 nan 8.240 nan 0.000 0.452 357 S N 0.589 116.093 115.700 -0.326 0.000 2.819 357 S HA 0.469 4.937 4.470 -0.003 0.000 0.299 357 S C 1.481 175.353 174.600 -1.214 0.000 1.192 357 S CA -0.183 57.751 58.200 -0.442 0.000 0.847 357 S CB 0.828 63.906 63.200 -0.203 0.000 1.224 357 S HN 0.575 nan 8.310 nan 0.000 0.537 358 S N 1.002 116.059 115.700 -1.071 0.000 2.399 358 S HA -0.100 4.368 4.470 -0.003 0.000 0.231 358 S C 1.622 175.878 174.600 -0.574 0.000 1.022 358 S CA 1.505 59.070 58.200 -1.059 0.000 0.983 358 S CB -0.912 62.033 63.200 -0.424 0.000 0.803 358 S HN 1.333 nan 8.310 nan 0.000 0.480 359 S N 0.322 115.785 115.700 -0.395 0.000 2.559 359 S HA 0.330 4.798 4.470 -0.003 0.000 0.226 359 S C 0.485 174.948 174.600 -0.227 0.000 1.030 359 S CA -0.011 58.041 58.200 -0.246 0.000 0.956 359 S CB 0.075 63.182 63.200 -0.154 0.000 0.900 359 S HN 0.658 nan 8.310 nan 0.000 0.510 360 S N 1.682 117.221 115.700 -0.269 0.000 2.538 360 S HA 0.646 5.115 4.470 -0.003 0.000 0.288 360 S C -1.448 172.975 174.600 -0.296 0.000 1.108 360 S CA -0.844 57.222 58.200 -0.224 0.000 0.971 360 S CB 1.183 64.296 63.200 -0.145 0.000 1.041 360 S HN 0.163 nan 8.310 nan 0.000 0.483 361 N N 2.411 120.901 118.700 -0.350 0.000 2.446 361 N HA 0.384 5.122 4.740 -0.003 0.000 0.265 361 N C -0.125 175.184 175.510 -0.335 0.000 0.975 361 N CA -0.577 52.120 53.050 -0.587 0.000 0.928 361 N CB 1.009 38.746 38.487 -1.250 0.000 1.160 361 N HN 0.855 nan 8.380 nan 0.000 0.495 362 L N 0.384 121.535 121.223 -0.120 0.000 3.739 362 L HA -0.283 4.055 4.340 -0.003 0.000 0.442 362 L C 0.601 177.584 176.870 0.189 0.000 1.241 362 L CA 0.573 55.461 54.840 0.079 0.000 0.819 362 L CB -1.072 41.018 42.059 0.051 0.000 1.679 362 L HN 0.621 nan 8.230 nan 0.000 0.889 363 Q N 1.656 121.508 119.800 0.088 0.000 2.295 363 Q HA 0.310 4.648 4.340 -0.003 0.000 0.259 363 Q C -2.114 173.894 176.000 0.014 0.000 0.976 363 Q CA -1.704 54.128 55.803 0.049 0.000 0.923 363 Q CB 1.143 29.863 28.738 -0.029 0.000 1.185 363 Q HN 0.039 nan 8.270 nan 0.000 0.410 364 P HA 0.032 nan 4.420 nan 0.000 0.265 364 P C -0.493 176.649 177.300 -0.263 0.000 1.193 364 P CA 0.148 63.018 63.100 -0.383 0.000 0.765 364 P CB 0.829 32.326 31.700 -0.339 0.000 0.823 365 G N 1.420 110.030 108.800 -0.318 0.000 2.552 365 G HA2 0.553 4.511 3.960 -0.003 0.000 0.318 365 G HA3 0.553 4.511 3.960 -0.003 0.000 0.318 365 G C -0.563 174.221 174.900 -0.194 0.000 1.240 365 G CA -0.530 44.456 45.100 -0.190 0.000 1.002 365 G HN 0.519 nan 8.290 nan 0.000 0.493 366 T N -0.350 114.140 114.554 -0.106 0.000 2.884 366 T HA 0.230 4.578 4.350 -0.003 0.000 0.298 366 T C 0.308 174.956 174.700 -0.087 0.000 0.998 366 T CA -0.780 61.267 62.100 -0.088 0.000 1.124 366 T CB 0.596 69.440 68.868 -0.040 0.000 0.931 366 T HN 0.345 nan 8.240 nan 0.000 0.531 367 N N 2.186 120.825 118.700 -0.102 0.000 2.395 367 N HA 0.191 4.929 4.740 -0.003 0.000 0.246 367 N C -0.331 175.152 175.510 -0.046 0.000 1.246 367 N CA -0.032 52.960 53.050 -0.097 0.000 0.879 367 N CB 0.245 38.677 38.487 -0.093 0.000 1.098 367 N HN 0.600 nan 8.380 nan 0.000 0.444 368 L N 0.730 121.918 121.223 -0.060 0.000 2.334 368 L HA 0.394 4.732 4.340 -0.003 0.000 0.273 368 L C 0.446 177.279 176.870 -0.061 0.000 1.013 368 L CA -0.718 54.108 54.840 -0.024 0.000 0.816 368 L CB 1.792 43.853 42.059 0.003 0.000 1.278 368 L HN 0.301 nan 8.230 nan 0.000 0.431 369 T N 1.652 116.209 114.554 0.005 0.000 2.749 369 T HA 0.343 4.691 4.350 -0.003 0.000 0.287 369 T C -0.123 174.595 174.700 0.031 0.000 0.970 369 T CA -0.385 61.716 62.100 0.002 0.000 0.980 369 T CB 1.312 70.192 68.868 0.021 0.000 0.924 369 T HN 0.183 nan 8.240 nan 0.000 0.456 370 V N 4.811 124.722 119.914 -0.005 0.000 2.455 370 V HA 0.350 4.468 4.120 -0.003 0.000 0.273 370 V C 0.576 176.658 176.094 -0.020 0.000 1.045 370 V CA -0.583 61.731 62.300 0.023 0.000 0.976 370 V CB 0.618 32.448 31.823 0.012 0.000 0.993 370 V HN 1.023 nan 8.190 nan 0.000 0.475 371 S N 3.671 119.316 115.700 -0.091 0.000 2.449 371 S HA 0.818 5.287 4.470 -0.003 0.000 0.310 371 S C 0.573 175.041 174.600 -0.220 0.000 1.096 371 S CA 0.058 58.184 58.200 -0.124 0.000 1.095 371 S CB 1.495 64.644 63.200 -0.085 0.000 1.007 371 S HN 1.757 nan 8.310 nan 0.000 0.474 372 G N 3.751 112.498 108.800 -0.088 0.000 2.574 372 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.301 372 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.301 372 G C 0.245 175.131 174.900 -0.023 0.000 1.166 372 G CA 0.422 45.499 45.100 -0.039 0.000 0.971 372 G HN 1.499 nan 8.290 nan 0.000 0.542 373 N N 1.405 120.113 118.700 0.014 0.000 2.351 373 N HA 0.320 5.058 4.740 -0.003 0.000 0.254 373 N C 0.108 175.691 175.510 0.122 0.000 1.241 373 N CA 0.917 54.005 53.050 0.062 0.000 0.883 373 N CB 0.004 38.535 38.487 0.073 0.000 1.202 373 N HN 1.257 nan 8.380 nan 0.000 0.512 374 H N -1.652 117.463 119.070 0.075 0.000 2.960 374 H HA 0.739 5.293 4.556 -0.003 0.000 0.338 374 H C -1.383 174.056 175.328 0.186 0.000 1.261 374 H CA -1.281 54.791 56.048 0.039 0.000 1.136 374 H CB 0.998 30.700 29.762 -0.101 0.000 1.875 374 H HN -0.036 nan 8.280 nan 0.000 0.550 375 F N -1.494 118.552 119.950 0.160 0.000 2.615 375 F HA 0.504 5.029 4.527 -0.003 0.000 0.312 375 F C -2.095 173.821 175.800 0.193 0.000 1.119 375 F CA -1.614 56.490 58.000 0.175 0.000 0.979 375 F CB 0.866 39.911 39.000 0.075 0.000 1.266 375 F HN 0.575 nan 8.300 nan 0.000 0.444 376 W N 3.125 124.600 121.300 0.291 0.000 2.272 376 W HA 0.716 5.374 4.660 -0.004 0.000 0.318 376 W C -0.196 176.526 176.519 0.339 0.000 1.255 376 W CA -0.115 57.335 57.345 0.176 0.000 1.200 376 W CB 1.742 31.290 29.460 0.146 0.000 1.170 376 W HN 0.881 nan 8.180 nan 0.000 0.549 377 A N 2.305 125.451 122.820 0.544 0.000 2.449 377 A HA 0.470 4.788 4.320 -0.003 0.000 0.302 377 A C -1.885 176.015 177.584 0.527 0.000 1.048 377 A CA -0.809 51.596 52.037 0.612 0.000 0.708 377 A CB 1.010 20.465 19.000 0.758 0.000 1.274 377 A HN 0.692 nan 8.150 nan 0.000 0.410 378 H N 1.721 121.014 119.070 0.373 0.000 2.562 378 H HA 0.622 5.176 4.556 -0.003 0.000 0.314 378 H C -1.100 174.387 175.328 0.265 0.000 1.079 378 H CA -0.273 55.933 56.048 0.264 0.000 1.349 378 H CB 0.526 30.396 29.762 0.180 0.000 1.432 378 H HN 0.488 nan 8.280 nan 0.000 0.479 379 L N 8.387 129.481 121.223 -0.216 0.000 2.276 379 L HA 0.380 4.719 4.340 -0.003 0.000 0.286 379 L C -2.284 174.385 176.870 -0.336 0.000 1.024 379 L CA -2.260 52.505 54.840 -0.124 0.000 0.826 379 L CB 1.370 43.450 42.059 0.034 0.000 1.211 379 L HN 0.580 nan 8.230 nan 0.000 0.422 380 P HA 0.016 nan 4.420 nan 0.000 0.269 380 P C -0.168 177.138 177.300 0.010 0.000 1.209 380 P CA -0.197 62.886 63.100 -0.027 0.000 0.776 380 P CB 0.663 32.415 31.700 0.087 0.000 0.876 381 A N 3.644 126.493 122.820 0.047 0.000 2.565 381 A HA -0.031 4.287 4.320 -0.003 0.000 0.237 381 A C 0.560 178.224 177.584 0.134 0.000 1.053 381 A CA 0.167 52.248 52.037 0.074 0.000 0.755 381 A CB -0.683 18.367 19.000 0.084 0.000 0.980 381 A HN 0.699 nan 8.150 nan 0.000 0.506 382 Q N -0.348 119.536 119.800 0.141 0.000 2.453 382 Q HA -0.188 4.150 4.340 -0.003 0.000 0.330 382 Q C 0.029 176.256 176.000 0.379 0.000 1.417 382 Q CA 1.195 57.136 55.803 0.230 0.000 0.902 382 Q CB -2.604 26.334 28.738 0.334 0.000 1.154 382 Q HN 1.542 nan 8.270 nan 0.000 0.395 383 S N -2.400 113.442 115.700 0.236 0.000 2.607 383 S HA 0.777 5.245 4.470 -0.003 0.000 0.273 383 S C -0.794 173.869 174.600 0.104 0.000 1.148 383 S CA -0.428 57.920 58.200 0.246 0.000 0.833 383 S CB 3.113 66.398 63.200 0.142 0.000 1.130 383 S HN 0.495 nan 8.310 nan 0.000 0.470 384 V N 1.681 121.604 119.914 0.015 0.000 2.448 384 V HA 0.759 4.878 4.120 -0.003 0.000 0.295 384 V C -0.917 174.958 176.094 -0.365 0.000 1.025 384 V CA 0.070 62.243 62.300 -0.211 0.000 0.859 384 V CB 1.514 33.137 31.823 -0.333 0.000 0.988 384 V HN 1.122 nan 8.190 nan 0.000 0.431 385 T N 4.826 119.230 114.554 -0.250 0.000 2.823 385 T HA 0.485 4.833 4.350 -0.003 0.000 0.279 385 T C -0.247 174.281 174.700 -0.286 0.000 0.998 385 T CA -0.275 61.658 62.100 -0.277 0.000 0.994 385 T CB 1.389 69.992 68.868 -0.441 0.000 0.960 385 T HN 0.762 nan 8.240 nan 0.000 0.448 386 T N 3.697 118.125 114.554 -0.210 0.000 2.758 386 T HA 0.525 4.873 4.350 -0.003 0.000 0.285 386 T C -0.511 173.948 174.700 -0.403 0.000 0.981 386 T CA -0.396 61.493 62.100 -0.350 0.000 0.965 386 T CB 0.013 68.422 68.868 -0.765 0.000 0.927 386 T HN 0.325 nan 8.240 nan 0.000 0.448 387 F N 1.855 121.737 119.950 -0.113 0.000 2.399 387 F HA 0.554 5.080 4.527 -0.002 0.000 0.334 387 F C 0.265 176.062 175.800 -0.005 0.000 1.097 387 F CA -1.009 56.951 58.000 -0.066 0.000 1.076 387 F CB 1.153 40.083 39.000 -0.117 0.000 1.162 387 F HN 0.150 nan 8.300 nan 0.000 0.495 388 V N 4.173 124.246 119.914 0.265 0.000 2.378 388 V HA 0.343 4.461 4.120 -0.003 0.000 0.288 388 V C -0.513 175.668 176.094 0.145 0.000 1.016 388 V CA -0.811 61.643 62.300 0.257 0.000 0.840 388 V CB 1.478 33.535 31.823 0.390 0.000 0.994 388 V HN 0.502 nan 8.190 nan 0.000 0.431 389 V N 5.242 125.220 119.914 0.107 0.000 2.383 389 V HA 0.362 4.480 4.120 -0.003 0.000 0.275 389 V C 0.286 176.415 176.094 0.058 0.000 1.036 389 V CA -0.752 61.561 62.300 0.023 0.000 0.889 389 V CB 1.272 33.111 31.823 0.027 0.000 0.985 389 V HN 0.797 nan 8.190 nan 0.000 0.459 390 N N 5.398 124.117 118.700 0.030 0.000 2.414 390 N HA 0.358 5.096 4.740 -0.003 0.000 0.256 390 N C 0.062 175.589 175.510 0.029 0.000 1.029 390 N CA -0.308 52.767 53.050 0.042 0.000 0.948 390 N CB 1.597 40.105 38.487 0.036 0.000 1.102 390 N HN 0.594 nan 8.380 nan 0.000 0.496 391 R N 0.000 120.522 120.500 0.037 0.000 2.786 391 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 391 R CA 0.000 56.119 56.100 0.031 0.000 0.921 391 R CB 0.000 30.320 30.300 0.033 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535