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 3cp6_1_A DATA FIRST_RESID 11 DATA SEQUENCE AQEKQDFVQH FSQIVRVLTE XXXXHPEIGD AIARLKEVLE YNAIGGKYNR DATA SEQUENCE GLTVVVAFRE LVEPRKQDAD SLQRAWTVGW CVELLQAFFL VADDIMDSSL DATA SEQUENCE TRRGQICWYQ KPGVGLDAIN DANLLEACIY RLLKLYCREQ PYYLNLIELF DATA SEQUENCE LQSSYQTEIG QTLDLLTAPQ GNVDLVRFTE KRYKSIVKYK AAFYSFYLPI DATA SEQUENCE AAAMYMAGID GEKEHANAKK ILLEMGEFFQ IQDDYLDLFG DPSVTGKIGT DATA SEQUENCE DIQDNKCSWL VVQCLQRATP EQYQILKENY GQKEAEKVAR VKALYEELDL DATA SEQUENCE PAVFLQYEED SYSHIMALIE QYAAPLPPAV FLGLARKI 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.604 177.584 0.034 0.000 1.274 11 A CA 0.000 52.052 52.037 0.025 0.000 0.836 11 A CB 0.000 19.012 19.000 0.020 0.000 0.831 12 Q N 0.216 120.040 119.800 0.039 0.000 2.245 12 Q HA 0.072 4.423 4.340 0.017 0.000 0.201 12 Q C 1.359 177.417 176.000 0.097 0.000 0.955 12 Q CA 1.675 57.512 55.803 0.056 0.000 0.870 12 Q CB -0.556 28.212 28.738 0.049 0.000 0.945 12 Q HN 0.651 nan 8.270 nan 0.000 0.461 13 E N -0.648 119.625 120.200 0.123 0.000 2.476 13 E HA 0.072 4.433 4.350 0.017 0.000 0.199 13 E C 1.508 178.230 176.600 0.203 0.000 1.021 13 E CA 0.370 56.925 56.400 0.257 0.000 0.907 13 E CB 0.471 30.342 29.700 0.286 0.000 0.974 13 E HN 0.693 nan 8.360 nan 0.000 0.489 14 K N 1.637 122.089 120.400 0.086 0.000 1.984 14 K HA -0.159 4.171 4.320 0.017 0.000 0.209 14 K C 2.202 178.805 176.600 0.005 0.000 1.046 14 K CA 1.287 57.600 56.287 0.043 0.000 0.934 14 K CB 0.080 32.594 32.500 0.024 0.000 0.717 14 K HN -0.059 nan 8.250 nan 0.000 0.438 15 Q N 0.324 120.113 119.800 -0.018 0.000 2.133 15 Q HA -0.238 4.113 4.340 0.017 0.000 0.208 15 Q C 1.222 177.138 176.000 -0.140 0.000 0.991 15 Q CA 2.280 58.051 55.803 -0.052 0.000 0.867 15 Q CB -0.041 28.678 28.738 -0.032 0.000 0.911 15 Q HN 0.347 nan 8.270 nan 0.000 0.417 16 D N -0.731 119.519 120.400 -0.249 0.000 2.224 16 D HA -0.098 4.552 4.640 0.017 0.000 0.205 16 D C 1.327 177.012 176.300 -1.026 0.000 0.965 16 D CA 0.532 54.170 54.000 -0.603 0.000 0.852 16 D CB -0.184 40.206 40.800 -0.682 0.000 0.947 16 D HN 0.268 nan 8.370 nan 0.000 0.494 17 F N 1.200 120.653 119.950 -0.827 0.000 2.039 17 F HA -0.190 4.346 4.527 0.015 0.000 0.294 17 F C 2.188 177.974 175.800 -0.023 0.000 1.130 17 F CA 1.108 58.880 58.000 -0.380 0.000 1.189 17 F CB -0.528 38.393 39.000 -0.133 0.000 0.983 17 F HN -0.220 nan 8.300 nan 0.000 0.471 18 V N 0.682 120.578 119.914 -0.031 0.000 2.324 18 V HA -0.393 3.737 4.120 0.017 0.000 0.250 18 V C 2.827 178.959 176.094 0.064 0.000 1.060 18 V CA 2.668 64.990 62.300 0.037 0.000 1.042 18 V CB -2.024 29.766 31.823 -0.055 0.000 0.650 18 V HN 0.634 nan 8.190 nan 0.000 0.450 19 Q N -0.707 119.066 119.800 -0.045 0.000 2.226 19 Q HA -0.312 4.039 4.340 0.017 0.000 0.204 19 Q C 1.978 177.954 176.000 -0.039 0.000 0.975 19 Q CA 2.186 57.958 55.803 -0.052 0.000 0.866 19 Q CB -1.219 27.460 28.738 -0.098 0.000 0.915 19 Q HN 0.919 nan 8.270 nan 0.000 0.440 20 H N -1.310 117.663 119.070 -0.161 0.000 2.456 20 H HA -0.008 4.558 4.556 0.016 0.000 0.296 20 H C 1.582 176.796 175.328 -0.191 0.000 1.079 20 H CA 1.398 57.355 56.048 -0.151 0.000 1.322 20 H CB -0.405 29.278 29.762 -0.132 0.000 1.388 20 H HN 0.590 nan 8.280 nan 0.000 0.538 21 F N 0.592 120.328 119.950 -0.357 0.000 2.147 21 F HA -0.306 4.231 4.527 0.018 0.000 0.301 21 F C 2.347 177.840 175.800 -0.511 0.000 1.084 21 F CA 1.859 59.417 58.000 -0.737 0.000 1.268 21 F CB -0.326 38.274 39.000 -0.668 0.000 1.009 21 F HN 0.131 nan 8.300 nan 0.000 0.486 22 S N -0.713 114.868 115.700 -0.199 0.000 2.402 22 S HA -0.228 4.252 4.470 0.017 0.000 0.229 22 S C 1.756 176.181 174.600 -0.292 0.000 1.021 22 S CA 1.144 59.228 58.200 -0.193 0.000 0.974 22 S CB -0.341 62.807 63.200 -0.086 0.000 0.800 22 S HN 0.440 nan 8.310 nan 0.000 0.484 23 Q N 1.189 120.762 119.800 -0.379 0.000 2.083 23 Q HA 0.033 4.383 4.340 0.017 0.000 0.198 23 Q C 1.938 177.699 176.000 -0.399 0.000 0.969 23 Q CA 1.063 56.641 55.803 -0.375 0.000 0.838 23 Q CB -0.372 28.083 28.738 -0.472 0.000 0.900 23 Q HN 0.324 nan 8.270 nan 0.000 0.436 24 I N -0.029 120.174 120.570 -0.612 0.000 2.113 24 I HA -0.279 3.901 4.170 0.017 0.000 0.242 24 I C 2.161 178.011 176.117 -0.446 0.000 1.064 24 I CA 1.226 62.208 61.300 -0.529 0.000 1.320 24 I CB -1.371 36.144 38.000 -0.810 0.000 1.028 24 I HN 0.107 nan 8.210 nan 0.000 0.406 25 V N 0.672 120.253 119.914 -0.556 0.000 2.427 25 V HA -0.207 3.923 4.120 0.017 0.000 0.248 25 V C 2.689 178.640 176.094 -0.239 0.000 1.051 25 V CA 1.412 63.467 62.300 -0.409 0.000 1.048 25 V CB -0.729 30.844 31.823 -0.417 0.000 0.666 25 V HN 0.356 nan 8.190 nan 0.000 0.456 26 R N -0.060 120.312 120.500 -0.213 0.000 2.083 26 R HA -0.170 4.180 4.340 0.017 0.000 0.237 26 R C 2.367 178.598 176.300 -0.115 0.000 1.137 26 R CA 1.922 57.937 56.100 -0.142 0.000 0.951 26 R CB -0.904 29.319 30.300 -0.129 0.000 0.851 26 R HN 0.524 nan 8.270 nan 0.000 0.434 27 V N 1.180 121.028 119.914 -0.110 0.000 2.332 27 V HA -0.237 3.893 4.120 0.017 0.000 0.248 27 V C 2.335 178.392 176.094 -0.061 0.000 1.055 27 V CA 1.966 64.224 62.300 -0.070 0.000 1.038 27 V CB -0.565 31.265 31.823 0.011 0.000 0.651 27 V HN 0.132 nan 8.190 nan 0.000 0.450 28 L N -0.206 120.973 121.223 -0.073 0.000 2.056 28 L HA -0.149 4.201 4.340 0.017 0.000 0.207 28 L C 2.829 179.671 176.870 -0.046 0.000 1.078 28 L CA 2.021 56.827 54.840 -0.057 0.000 0.749 28 L CB -0.855 41.154 42.059 -0.084 0.000 0.901 28 L HN 0.482 nan 8.230 nan 0.000 0.433 29 T N -1.267 113.248 114.554 -0.065 0.000 2.720 29 T HA -0.119 4.241 4.350 0.017 0.000 0.268 29 T C 0.962 175.636 174.700 -0.043 0.000 1.037 29 T CA 0.928 62.998 62.100 -0.050 0.000 1.144 29 T CB -0.097 68.732 68.868 -0.065 0.000 0.864 29 T HN 0.210 nan 8.240 nan 0.000 0.444 36 P HA -0.221 nan 4.420 nan 0.000 0.216 36 P C 1.747 179.067 177.300 0.032 0.000 1.150 36 P CA 1.900 65.013 63.100 0.022 0.000 0.843 36 P CB 0.505 32.213 31.700 0.012 0.000 0.787 37 E N 0.102 120.330 120.200 0.046 0.000 2.119 37 E HA -0.274 4.086 4.350 0.017 0.000 0.221 37 E C 2.057 178.678 176.600 0.035 0.000 1.062 37 E CA 1.586 58.008 56.400 0.037 0.000 0.894 37 E CB -1.553 28.169 29.700 0.037 0.000 0.785 37 E HN 0.218 nan 8.360 nan 0.000 0.472 38 I N 1.856 122.460 120.570 0.056 0.000 2.335 38 I HA -0.184 3.996 4.170 0.017 0.000 0.251 38 I C 2.483 178.612 176.117 0.020 0.000 1.129 38 I CA 1.430 62.755 61.300 0.042 0.000 1.402 38 I CB -0.437 37.609 38.000 0.078 0.000 1.069 38 I HN 0.332 nan 8.210 nan 0.000 0.424 39 G N 0.088 108.897 108.800 0.015 0.000 2.491 39 G HA2 -0.343 3.627 3.960 0.017 0.000 0.218 39 G HA3 -0.343 3.627 3.960 0.017 0.000 0.218 39 G C 1.190 176.089 174.900 -0.000 0.000 1.180 39 G CA 1.302 46.401 45.100 -0.003 0.000 0.774 39 G HN 0.323 nan 8.290 nan 0.000 0.562 40 D N 0.762 121.166 120.400 0.008 0.000 2.157 40 D HA -0.114 4.536 4.640 0.017 0.000 0.191 40 D C 2.755 179.064 176.300 0.016 0.000 1.004 40 D CA 1.697 55.705 54.000 0.013 0.000 0.854 40 D CB -0.334 40.475 40.800 0.016 0.000 0.936 40 D HN 0.349 nan 8.370 nan 0.000 0.446 41 A N 0.091 122.919 122.820 0.013 0.000 1.929 41 A HA -0.086 4.244 4.320 0.017 0.000 0.216 41 A C 1.993 179.579 177.584 0.002 0.000 1.176 41 A CA 0.710 52.755 52.037 0.013 0.000 0.628 41 A CB -0.298 18.707 19.000 0.010 0.000 0.816 41 A HN 0.145 nan 8.150 nan 0.000 0.444 42 I N 0.017 120.581 120.570 -0.012 0.000 2.546 42 I HA -0.116 4.064 4.170 0.017 0.000 0.255 42 I C 2.747 178.845 176.117 -0.032 0.000 1.163 42 I CA 1.074 62.352 61.300 -0.036 0.000 1.457 42 I CB -1.584 36.384 38.000 -0.053 0.000 1.092 42 I HN 0.339 nan 8.210 nan 0.000 0.434 43 A N 1.025 123.839 122.820 -0.009 0.000 1.933 43 A HA -0.224 4.106 4.320 0.017 0.000 0.218 43 A C 2.472 180.073 177.584 0.028 0.000 1.175 43 A CA 1.770 53.811 52.037 0.007 0.000 0.628 43 A CB -0.431 18.578 19.000 0.015 0.000 0.814 43 A HN 0.322 nan 8.150 nan 0.000 0.444 44 R N -0.541 119.980 120.500 0.036 0.000 2.080 44 R HA 0.074 4.424 4.340 0.017 0.000 0.222 44 R C 1.867 178.189 176.300 0.036 0.000 1.107 44 R CA 1.273 57.413 56.100 0.066 0.000 0.980 44 R CB -0.872 29.478 30.300 0.082 0.000 0.879 44 R HN 0.380 nan 8.270 nan 0.000 0.439 45 L N 1.217 122.443 121.223 0.005 0.000 2.013 45 L HA -0.173 4.177 4.340 0.017 0.000 0.212 45 L C 2.232 179.084 176.870 -0.030 0.000 1.073 45 L CA 2.199 57.023 54.840 -0.027 0.000 0.753 45 L CB -0.561 41.467 42.059 -0.051 0.000 0.890 45 L HN 0.277 nan 8.230 nan 0.000 0.432 46 K N -0.530 119.856 120.400 -0.023 0.000 2.032 46 K HA -0.280 4.050 4.320 0.017 0.000 0.209 46 K C 2.190 178.825 176.600 0.059 0.000 1.048 46 K CA 1.987 58.285 56.287 0.019 0.000 0.927 46 K CB -0.318 32.186 32.500 0.006 0.000 0.712 46 K HN 0.536 nan 8.250 nan 0.000 0.441 47 E N 0.010 120.236 120.200 0.043 0.000 2.070 47 E HA -0.200 4.160 4.350 0.017 0.000 0.197 47 E C 1.893 178.435 176.600 -0.097 0.000 1.004 47 E CA 1.693 58.126 56.400 0.055 0.000 0.805 47 E CB 0.073 29.856 29.700 0.138 0.000 0.744 47 E HN 0.182 nan 8.360 nan 0.000 0.451 48 V N 1.134 120.912 119.914 -0.227 0.000 2.295 48 V HA -0.272 3.858 4.120 0.017 0.000 0.246 48 V C 2.473 178.385 176.094 -0.303 0.000 1.049 48 V CA 1.566 63.523 62.300 -0.572 0.000 1.024 48 V CB -0.439 31.148 31.823 -0.394 0.000 0.648 48 V HN 0.320 nan 8.190 nan 0.000 0.447 49 L N -0.381 120.807 121.223 -0.059 0.000 2.046 49 L HA -0.187 4.163 4.340 0.017 0.000 0.208 49 L C 2.595 179.502 176.870 0.063 0.000 1.077 49 L CA 1.631 56.534 54.840 0.106 0.000 0.747 49 L CB -0.593 41.663 42.059 0.328 0.000 0.896 49 L HN 0.387 nan 8.230 nan 0.000 0.432 50 E N -1.095 119.133 120.200 0.047 0.000 2.153 50 E HA -0.263 4.097 4.350 0.017 0.000 0.194 50 E C 1.891 178.494 176.600 0.005 0.000 0.988 50 E CA 1.355 57.735 56.400 -0.033 0.000 0.811 50 E CB -0.060 29.654 29.700 0.023 0.000 0.746 50 E HN 0.486 nan 8.360 nan 0.000 0.466 51 Y N 0.903 121.140 120.300 -0.104 0.000 2.231 51 Y HA 0.002 4.562 4.550 0.016 0.000 0.294 51 Y C 1.717 177.581 175.900 -0.061 0.000 1.120 51 Y CA 1.079 59.138 58.100 -0.067 0.000 1.141 51 Y CB 0.444 38.832 38.460 -0.121 0.000 1.022 51 Y HN -0.063 nan 8.280 nan 0.000 0.523 52 N N -0.806 117.930 118.700 0.061 0.000 2.220 52 N HA 0.215 4.965 4.740 0.017 0.000 0.195 52 N C 0.051 175.619 175.510 0.097 0.000 1.123 52 N CA 0.818 53.913 53.050 0.074 0.000 0.874 52 N CB 1.050 39.525 38.487 -0.021 0.000 0.995 52 N HN 0.239 nan 8.380 nan 0.000 0.498 53 A N 0.349 123.244 122.820 0.124 0.000 2.676 53 A HA 0.444 4.774 4.320 0.017 0.000 0.258 53 A C -0.477 177.280 177.584 0.288 0.000 0.898 53 A CA -0.186 52.007 52.037 0.261 0.000 1.087 53 A CB 0.224 19.493 19.000 0.448 0.000 1.214 53 A HN -0.031 nan 8.150 nan 0.000 0.474 54 I N -0.555 120.074 120.570 0.097 0.000 2.611 54 I HA 0.660 4.841 4.170 0.017 0.000 0.287 54 I C 0.800 176.903 176.117 -0.023 0.000 1.184 54 I CA 0.095 61.452 61.300 0.094 0.000 1.054 54 I CB 0.860 38.834 38.000 -0.044 0.000 1.257 54 I HN 1.212 nan 8.210 nan 0.000 0.435 55 G N 3.175 111.943 108.800 -0.052 0.000 2.183 55 G HA2 0.042 4.013 3.960 0.017 0.000 0.168 55 G HA3 0.042 4.013 3.960 0.017 0.000 0.168 55 G C 0.377 175.163 174.900 -0.190 0.000 1.008 55 G CA -0.092 44.946 45.100 -0.103 0.000 0.677 55 G HN 1.397 nan 8.290 nan 0.000 0.498 56 G N -0.644 107.910 108.800 -0.410 0.000 2.552 56 G HA2 0.500 4.470 3.960 0.017 0.000 0.318 56 G HA3 0.500 4.470 3.960 0.017 0.000 0.318 56 G C 0.586 175.145 174.900 -0.569 0.000 1.240 56 G CA 0.534 45.366 45.100 -0.447 0.000 1.002 56 G HN 0.454 nan 8.290 nan 0.000 0.493 57 K N -1.299 118.903 120.400 -0.329 0.000 2.426 57 K HA 0.123 4.454 4.320 0.017 0.000 0.193 57 K C 0.248 176.825 176.600 -0.038 0.000 1.028 57 K CA 0.211 56.416 56.287 -0.137 0.000 1.047 57 K CB -0.995 31.476 32.500 -0.048 0.000 0.821 57 K HN 0.617 nan 8.250 nan 0.000 0.513 58 Y N 0.068 120.333 120.300 -0.058 0.000 4.079 58 Y HA -0.349 4.211 4.550 0.016 0.000 0.223 58 Y C 1.188 176.961 175.900 -0.213 0.000 1.155 58 Y CA 0.285 58.288 58.100 -0.162 0.000 1.805 58 Y CB -2.844 35.476 38.460 -0.234 0.000 1.571 58 Y HN 0.246 nan 8.280 nan 0.000 0.654 59 N N 0.482 119.192 118.700 0.018 0.000 2.069 59 N HA -0.153 4.597 4.740 0.017 0.000 0.191 59 N C 1.948 177.574 175.510 0.193 0.000 1.031 59 N CA 1.488 54.596 53.050 0.096 0.000 0.852 59 N CB -0.144 38.464 38.487 0.202 0.000 1.018 59 N HN 0.449 nan 8.380 nan 0.000 0.423 60 R N 0.476 121.023 120.500 0.078 0.000 2.070 60 R HA -0.014 4.336 4.340 0.017 0.000 0.233 60 R C 2.300 178.576 176.300 -0.041 0.000 1.137 60 R CA 1.270 57.356 56.100 -0.024 0.000 0.945 60 R CB -1.258 28.884 30.300 -0.264 0.000 0.845 60 R HN 0.303 nan 8.270 nan 0.000 0.430 61 G N 1.011 109.730 108.800 -0.136 0.000 2.421 61 G HA2 -0.221 3.749 3.960 0.017 0.000 0.216 61 G HA3 -0.221 3.749 3.960 0.017 0.000 0.216 61 G C 1.644 176.235 174.900 -0.515 0.000 1.171 61 G CA 0.378 45.328 45.100 -0.250 0.000 0.775 61 G HN 0.204 nan 8.290 nan 0.000 0.543 62 L N 0.581 121.374 121.223 -0.717 0.000 2.131 62 L HA -0.090 4.260 4.340 0.017 0.000 0.210 62 L C 3.144 179.876 176.870 -0.230 0.000 1.092 62 L CA 1.371 55.879 54.840 -0.553 0.000 0.759 62 L CB -0.470 41.337 42.059 -0.421 0.000 0.903 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 T N -0.843 113.636 114.554 -0.125 0.000 2.803 63 T HA -0.162 4.198 4.350 0.017 0.000 0.269 63 T C 1.975 176.628 174.700 -0.078 0.000 1.052 63 T CA 1.284 63.342 62.100 -0.069 0.000 1.136 63 T CB -0.178 68.731 68.868 0.068 0.000 0.864 63 T HN 0.107 nan 8.240 nan 0.000 0.467 64 V N 1.261 121.131 119.914 -0.073 0.000 2.287 64 V HA -0.168 3.962 4.120 0.017 0.000 0.248 64 V C 2.637 178.670 176.094 -0.102 0.000 1.053 64 V CA 1.487 63.745 62.300 -0.070 0.000 1.027 64 V CB -0.798 31.000 31.823 -0.041 0.000 0.646 64 V HN 0.348 nan 8.190 nan 0.000 0.447 65 V N -0.526 119.288 119.914 -0.166 0.000 2.379 65 V HA -0.168 3.962 4.120 0.017 0.000 0.245 65 V C 2.387 178.416 176.094 -0.109 0.000 1.044 65 V CA 1.643 63.789 62.300 -0.258 0.000 1.036 65 V CB -0.382 31.189 31.823 -0.421 0.000 0.664 65 V HN 0.404 nan 8.190 nan 0.000 0.453 66 V N 0.438 120.293 119.914 -0.099 0.000 2.427 66 V HA -0.190 3.940 4.120 0.017 0.000 0.248 66 V C 2.687 178.726 176.094 -0.092 0.000 1.051 66 V CA 1.924 64.173 62.300 -0.084 0.000 1.048 66 V CB -1.003 30.762 31.823 -0.097 0.000 0.666 66 V HN 0.541 nan 8.190 nan 0.000 0.456 67 A N -0.519 122.241 122.820 -0.100 0.000 1.929 67 A HA -0.173 4.157 4.320 0.017 0.000 0.216 67 A C 2.077 179.609 177.584 -0.086 0.000 1.176 67 A CA 1.563 53.526 52.037 -0.123 0.000 0.628 67 A CB -0.659 18.256 19.000 -0.143 0.000 0.816 67 A HN 0.495 nan 8.150 nan 0.000 0.444 68 F N 1.050 120.885 119.950 -0.191 0.000 2.065 68 F HA -0.240 4.295 4.527 0.013 0.000 0.298 68 F C 2.381 178.085 175.800 -0.161 0.000 1.112 68 F CA 2.231 60.117 58.000 -0.188 0.000 1.212 68 F CB -0.240 38.616 39.000 -0.239 0.000 0.975 68 F HN 0.123 nan 8.300 nan 0.000 0.476 69 R N -0.011 120.424 120.500 -0.108 0.000 2.148 69 R HA -0.116 4.234 4.340 0.017 0.000 0.227 69 R C 2.092 178.273 176.300 -0.197 0.000 1.103 69 R CA 1.455 57.444 56.100 -0.184 0.000 0.983 69 R CB -0.405 29.866 30.300 -0.050 0.000 0.874 69 R HN 0.468 nan 8.270 nan 0.000 0.451 70 E N 0.369 120.467 120.200 -0.171 0.000 2.112 70 E HA -0.068 4.292 4.350 0.017 0.000 0.190 70 E C 1.637 178.127 176.600 -0.182 0.000 0.979 70 E CA 0.806 57.111 56.400 -0.158 0.000 0.814 70 E CB 0.218 29.828 29.700 -0.151 0.000 0.762 70 E HN 0.261 nan 8.360 nan 0.000 0.460 71 L N 0.120 121.207 121.223 -0.226 0.000 2.556 71 L HA 0.142 4.492 4.340 0.017 0.000 0.226 71 L C 0.087 176.810 176.870 -0.245 0.000 1.089 71 L CA -0.123 54.590 54.840 -0.211 0.000 0.864 71 L CB 0.970 42.913 42.059 -0.193 0.000 1.067 71 L HN -0.124 nan 8.230 nan 0.000 0.477 72 V N 1.156 120.843 119.914 -0.378 0.000 2.398 72 V HA 0.113 4.243 4.120 0.017 0.000 0.286 72 V C 0.092 176.006 176.094 -0.299 0.000 1.026 72 V CA -0.985 61.076 62.300 -0.398 0.000 0.868 72 V CB 1.506 32.875 31.823 -0.756 0.000 0.982 72 V HN 0.286 nan 8.190 nan 0.000 0.443 73 E N 5.990 126.079 120.200 -0.184 0.000 2.414 73 E HA 0.100 4.460 4.350 0.017 0.000 0.263 73 E C -2.006 174.520 176.600 -0.123 0.000 1.000 73 E CA -1.323 55.000 56.400 -0.128 0.000 0.914 73 E CB 0.600 30.252 29.700 -0.080 0.000 0.948 73 E HN 0.342 nan 8.360 nan 0.000 0.444 74 P HA -0.288 nan 4.420 nan 0.000 0.218 74 P C 1.171 178.451 177.300 -0.034 0.000 1.152 74 P CA 2.178 65.239 63.100 -0.065 0.000 0.857 74 P CB -0.081 31.595 31.700 -0.041 0.000 0.787 75 R N -0.713 119.770 120.500 -0.028 0.000 2.193 75 R HA -0.028 4.322 4.340 0.017 0.000 0.229 75 R C 2.020 178.320 176.300 0.001 0.000 1.110 75 R CA 1.809 57.905 56.100 -0.007 0.000 0.988 75 R CB -1.180 29.116 30.300 -0.007 0.000 0.871 75 R HN 0.094 nan 8.270 nan 0.000 0.458 76 K N 1.348 121.737 120.400 -0.020 0.000 2.404 76 K HA 0.100 4.430 4.320 0.017 0.000 0.194 76 K C 0.832 177.450 176.600 0.032 0.000 1.023 76 K CA 0.434 56.721 56.287 -0.001 0.000 1.094 76 K CB -0.141 32.342 32.500 -0.030 0.000 0.841 76 K HN 0.496 nan 8.250 nan 0.000 0.523 77 Q N 2.731 122.543 119.800 0.019 0.000 3.207 77 Q HA 0.075 4.425 4.340 0.017 0.000 0.335 77 Q C -0.717 175.380 176.000 0.163 0.000 1.374 77 Q CA -0.523 55.352 55.803 0.119 0.000 1.023 77 Q CB -0.031 28.733 28.738 0.044 0.000 1.576 77 Q HN 0.724 nan 8.270 nan 0.000 0.515 78 D N -0.622 119.870 120.400 0.153 0.000 2.371 78 D HA 0.017 4.667 4.640 0.017 0.000 0.242 78 D C 0.768 177.149 176.300 0.135 0.000 1.218 78 D CA -0.085 53.989 54.000 0.124 0.000 0.945 78 D CB 0.969 41.830 40.800 0.102 0.000 1.137 78 D HN 0.169 nan 8.370 nan 0.000 0.464 79 A N 0.508 123.399 122.820 0.119 0.000 2.019 79 A HA -0.190 4.140 4.320 0.017 0.000 0.219 79 A C 1.604 179.267 177.584 0.131 0.000 1.164 79 A CA 1.516 53.633 52.037 0.133 0.000 0.644 79 A CB -0.392 18.682 19.000 0.123 0.000 0.805 79 A HN 0.540 nan 8.150 nan 0.000 0.449 80 D N -0.599 119.869 120.400 0.114 0.000 2.137 80 D HA -0.019 4.631 4.640 0.017 0.000 0.202 80 D C 2.262 178.619 176.300 0.094 0.000 0.970 80 D CA 1.368 55.437 54.000 0.115 0.000 0.837 80 D CB -0.204 40.654 40.800 0.097 0.000 0.981 80 D HN 0.339 nan 8.370 nan 0.000 0.475 81 S N 0.263 116.014 115.700 0.084 0.000 2.382 81 S HA -0.064 4.416 4.470 0.017 0.000 0.228 81 S C 2.132 176.526 174.600 -0.343 0.000 1.027 81 S CA 0.508 58.723 58.200 0.024 0.000 0.991 81 S CB -0.182 63.172 63.200 0.256 0.000 0.823 81 S HN 0.224 nan 8.310 nan 0.000 0.469 82 L N 1.414 122.472 121.223 -0.275 0.000 1.989 82 L HA -0.178 4.172 4.340 0.017 0.000 0.211 82 L C 2.888 179.506 176.870 -0.420 0.000 1.071 82 L CA 1.140 55.663 54.840 -0.528 0.000 0.749 82 L CB -0.646 41.333 42.059 -0.134 0.000 0.890 82 L HN 0.255 nan 8.230 nan 0.000 0.431 83 Q N 0.166 119.986 119.800 0.034 0.000 2.096 83 Q HA -0.255 4.095 4.340 0.017 0.000 0.208 83 Q C 2.353 178.375 176.000 0.036 0.000 0.993 83 Q CA 1.833 57.764 55.803 0.213 0.000 0.862 83 Q CB -0.355 28.586 28.738 0.338 0.000 0.915 83 Q HN 0.519 nan 8.270 nan 0.000 0.416 84 R N -0.115 120.397 120.500 0.020 0.000 2.081 84 R HA -0.066 4.284 4.340 0.017 0.000 0.235 84 R C 2.319 178.503 176.300 -0.195 0.000 1.131 84 R CA 1.113 57.217 56.100 0.007 0.000 0.960 84 R CB -0.395 29.980 30.300 0.125 0.000 0.856 84 R HN 0.239 nan 8.270 nan 0.000 0.436 85 A N 0.585 123.129 122.820 -0.461 0.000 1.908 85 A HA -0.182 4.148 4.320 0.017 0.000 0.218 85 A C 1.833 179.187 177.584 -0.384 0.000 1.181 85 A CA 1.239 52.920 52.037 -0.594 0.000 0.627 85 A CB -0.930 17.368 19.000 -1.170 0.000 0.818 85 A HN 0.467 nan 8.150 nan 0.000 0.445 86 W N -0.082 121.032 121.300 -0.311 0.000 2.358 86 W HA -0.117 4.554 4.660 0.018 0.000 0.303 86 W C 2.629 179.017 176.519 -0.219 0.000 1.208 86 W CA 1.309 58.479 57.345 -0.291 0.000 1.274 86 W CB -0.798 28.266 29.460 -0.661 0.000 1.138 86 W HN 0.201 nan 8.180 nan 0.000 0.515 87 T N 0.531 114.990 114.554 -0.158 0.000 2.746 87 T HA -0.196 4.164 4.350 0.017 0.000 0.267 87 T C 1.813 176.530 174.700 0.028 0.000 1.039 87 T CA 1.741 63.775 62.100 -0.110 0.000 1.142 87 T CB -0.657 67.839 68.868 -0.619 0.000 0.866 87 T HN -0.100 nan 8.240 nan 0.000 0.444 88 V N 1.267 121.189 119.914 0.014 0.000 2.427 88 V HA -0.075 4.055 4.120 0.017 0.000 0.248 88 V C 2.824 179.049 176.094 0.218 0.000 1.051 88 V CA 1.840 64.205 62.300 0.108 0.000 1.048 88 V CB -1.298 30.588 31.823 0.106 0.000 0.666 88 V HN 0.589 nan 8.190 nan 0.000 0.456 89 G N -1.305 107.620 108.800 0.210 0.000 2.418 89 G HA2 -0.279 3.691 3.960 0.017 0.000 0.217 89 G HA3 -0.279 3.691 3.960 0.017 0.000 0.217 89 G C 1.397 176.534 174.900 0.396 0.000 1.158 89 G CA 0.673 45.945 45.100 0.286 0.000 0.771 89 G HN 0.580 nan 8.290 nan 0.000 0.545 90 W N 0.179 121.713 121.300 0.391 0.000 2.363 90 W HA -0.089 4.580 4.660 0.015 0.000 0.296 90 W C 2.860 179.480 176.519 0.169 0.000 1.212 90 W CA 0.588 58.075 57.345 0.237 0.000 1.260 90 W CB -0.416 29.051 29.460 0.012 0.000 1.131 90 W HN 0.190 nan 8.180 nan 0.000 0.530 91 C N -0.814 118.676 119.300 0.315 0.000 2.401 91 C HA -0.228 4.242 4.460 0.017 0.000 0.276 91 C C 2.628 177.818 174.990 0.333 0.000 1.233 91 C CA 1.120 60.208 59.018 0.117 0.000 1.753 91 C CB -1.407 26.184 27.740 -0.249 0.000 2.029 91 C HN 0.181 nan 8.230 nan 0.000 0.478 92 V N 0.875 121.061 119.914 0.454 0.000 2.332 92 V HA -0.193 3.937 4.120 0.017 0.000 0.248 92 V C 2.524 178.774 176.094 0.261 0.000 1.055 92 V CA 1.902 64.415 62.300 0.356 0.000 1.038 92 V CB -0.638 31.286 31.823 0.168 0.000 0.651 92 V HN 0.546 nan 8.190 nan 0.000 0.450 93 E N -0.260 120.123 120.200 0.306 0.000 2.106 93 E HA -0.153 4.207 4.350 0.017 0.000 0.192 93 E C 2.146 178.965 176.600 0.365 0.000 0.984 93 E CA 0.872 57.472 56.400 0.334 0.000 0.806 93 E CB -0.258 29.717 29.700 0.458 0.000 0.750 93 E HN 0.396 nan 8.360 nan 0.000 0.458 94 L N 0.546 121.987 121.223 0.363 0.000 2.046 94 L HA -0.160 4.190 4.340 0.017 0.000 0.208 94 L C 2.423 179.456 176.870 0.272 0.000 1.077 94 L CA 0.938 55.940 54.840 0.270 0.000 0.747 94 L CB -0.807 41.348 42.059 0.160 0.000 0.896 94 L HN 0.131 nan 8.230 nan 0.000 0.432 95 L N -0.614 120.791 121.223 0.303 0.000 1.989 95 L HA -0.268 4.082 4.340 0.017 0.000 0.211 95 L C 2.635 179.810 176.870 0.509 0.000 1.071 95 L CA 1.929 57.016 54.840 0.412 0.000 0.749 95 L CB -0.720 41.624 42.059 0.474 0.000 0.890 95 L HN 0.450 nan 8.230 nan 0.000 0.431 96 Q N -0.878 119.144 119.800 0.371 0.000 2.077 96 Q HA -0.264 4.086 4.340 0.017 0.000 0.206 96 Q C 2.108 178.358 176.000 0.417 0.000 0.989 96 Q CA 2.268 58.293 55.803 0.369 0.000 0.853 96 Q CB -0.305 28.484 28.738 0.085 0.000 0.907 96 Q HN 0.630 nan 8.270 nan 0.000 0.418 97 A N 0.264 123.271 122.820 0.312 0.000 1.933 97 A HA -0.184 4.147 4.320 0.017 0.000 0.218 97 A C 1.852 179.574 177.584 0.231 0.000 1.175 97 A CA 1.312 53.499 52.037 0.249 0.000 0.628 97 A CB -1.029 18.100 19.000 0.216 0.000 0.814 97 A HN 0.690 nan 8.150 nan 0.000 0.444 98 F N -0.206 119.802 119.950 0.096 0.000 2.095 98 F HA -0.186 4.352 4.527 0.018 0.000 0.298 98 F C 1.836 177.604 175.800 -0.054 0.000 1.104 98 F CA 1.773 59.751 58.000 -0.036 0.000 1.232 98 F CB -0.610 38.293 39.000 -0.162 0.000 0.987 98 F HN 0.206 nan 8.300 nan 0.000 0.475 99 F N 0.190 119.998 119.950 -0.236 0.000 2.206 99 F HA -0.085 4.451 4.527 0.015 0.000 0.298 99 F C 2.222 177.875 175.800 -0.246 0.000 1.090 99 F CA 0.938 58.693 58.000 -0.407 0.000 1.323 99 F CB -0.370 38.550 39.000 -0.133 0.000 1.028 99 F HN -0.046 nan 8.300 nan 0.000 0.492 100 L N -0.865 120.421 121.223 0.104 0.000 2.056 100 L HA -0.185 4.165 4.340 0.017 0.000 0.207 100 L C 2.344 179.251 176.870 0.060 0.000 1.078 100 L CA 0.641 55.518 54.840 0.061 0.000 0.749 100 L CB -0.874 41.268 42.059 0.139 0.000 0.901 100 L HN -0.037 nan 8.230 nan 0.000 0.433 101 V N 0.344 120.307 119.914 0.081 0.000 2.332 101 V HA -0.318 3.812 4.120 0.017 0.000 0.248 101 V C 2.680 178.800 176.094 0.044 0.000 1.055 101 V CA 2.056 64.432 62.300 0.127 0.000 1.038 101 V CB -0.796 31.121 31.823 0.156 0.000 0.651 101 V HN 0.502 nan 8.190 nan 0.000 0.450 102 A N -0.310 122.474 122.820 -0.061 0.000 1.935 102 A HA -0.172 4.158 4.320 0.017 0.000 0.214 102 A C 2.011 179.520 177.584 -0.124 0.000 1.178 102 A CA 1.491 53.460 52.037 -0.114 0.000 0.640 102 A CB -0.540 18.335 19.000 -0.207 0.000 0.825 102 A HN 0.594 nan 8.150 nan 0.000 0.447 103 D N -0.039 120.298 120.400 -0.104 0.000 2.117 103 D HA -0.177 4.474 4.640 0.017 0.000 0.197 103 D C 1.186 177.433 176.300 -0.089 0.000 0.987 103 D CA 1.565 55.504 54.000 -0.102 0.000 0.829 103 D CB -0.048 40.677 40.800 -0.125 0.000 0.961 103 D HN 0.328 nan 8.370 nan 0.000 0.460 104 D N -0.224 120.146 120.400 -0.050 0.000 2.144 104 D HA -0.110 4.541 4.640 0.017 0.000 0.199 104 D C 2.226 178.396 176.300 -0.215 0.000 0.984 104 D CA 0.630 54.632 54.000 0.003 0.000 0.834 104 D CB -0.191 40.717 40.800 0.180 0.000 0.955 104 D HN 0.409 nan 8.370 nan 0.000 0.465 105 I N 0.418 120.670 120.570 -0.530 0.000 2.127 105 I HA -0.272 3.908 4.170 0.017 0.000 0.241 105 I C 2.522 178.394 176.117 -0.408 0.000 1.075 105 I CA 1.020 61.775 61.300 -0.909 0.000 1.334 105 I CB -0.256 37.366 38.000 -0.630 0.000 1.040 105 I HN -0.052 nan 8.210 nan 0.000 0.405 106 M N -0.017 119.445 119.600 -0.231 0.000 2.229 106 M HA -0.170 4.320 4.480 0.017 0.000 0.264 106 M C 1.005 177.253 176.300 -0.086 0.000 1.063 106 M CA 1.469 56.691 55.300 -0.130 0.000 1.114 106 M CB -0.332 32.210 32.600 -0.097 0.000 1.387 106 M HN 0.149 nan 8.290 nan 0.000 0.420 107 D N -0.098 120.257 120.400 -0.076 0.000 2.339 107 D HA 0.073 4.724 4.640 0.017 0.000 0.217 107 D C 0.165 176.463 176.300 -0.004 0.000 1.050 107 D CA 0.292 54.271 54.000 -0.035 0.000 0.856 107 D CB 0.121 40.903 40.800 -0.029 0.000 0.922 107 D HN 0.077 nan 8.370 nan 0.000 0.518 108 S N -0.222 115.480 115.700 0.003 0.000 3.706 108 S HA -0.168 4.312 4.470 0.017 0.000 0.363 108 S C 0.349 175.040 174.600 0.152 0.000 0.999 108 S CA 0.179 58.438 58.200 0.097 0.000 1.143 108 S CB -1.603 61.631 63.200 0.057 0.000 0.902 108 S HN 0.169 nan 8.310 nan 0.000 0.476 109 S N -0.117 115.703 115.700 0.200 0.000 2.617 109 S HA 0.562 5.043 4.470 0.017 0.000 0.269 109 S C 1.510 176.211 174.600 0.168 0.000 1.292 109 S CA -0.713 57.582 58.200 0.159 0.000 1.010 109 S CB 1.018 64.297 63.200 0.131 0.000 0.944 109 S HN 0.410 nan 8.310 nan 0.000 0.536 110 L N 0.784 122.055 121.223 0.079 0.000 2.262 110 L HA 0.189 4.539 4.340 0.017 0.000 0.197 110 L C 1.106 177.995 176.870 0.031 0.000 1.073 110 L CA 0.404 55.258 54.840 0.023 0.000 0.800 110 L CB -0.137 41.926 42.059 0.006 0.000 0.987 110 L HN 0.711 nan 8.230 nan 0.000 0.470 111 T N -1.832 112.754 114.554 0.055 0.000 2.907 111 T HA 0.627 4.987 4.350 0.017 0.000 0.292 111 T C -0.681 174.070 174.700 0.085 0.000 1.043 111 T CA -0.747 61.394 62.100 0.067 0.000 1.003 111 T CB 2.986 71.879 68.868 0.042 0.000 1.084 111 T HN 0.080 nan 8.240 nan 0.000 0.483 112 R N 0.523 121.082 120.500 0.099 0.000 2.651 112 R HA 0.544 4.894 4.340 0.017 0.000 0.278 112 R C -0.281 176.050 176.300 0.052 0.000 1.010 112 R CA -0.765 55.387 56.100 0.087 0.000 0.896 112 R CB 1.083 31.457 30.300 0.124 0.000 1.211 112 R HN 0.862 nan 8.270 nan 0.000 0.456 113 R N 2.125 122.642 120.500 0.028 0.000 3.627 113 R HA -0.229 4.121 4.340 0.017 0.000 0.281 113 R C 0.627 176.917 176.300 -0.017 0.000 1.140 113 R CA 0.930 57.026 56.100 -0.007 0.000 0.761 113 R CB -1.849 28.429 30.300 -0.036 0.000 1.181 113 R HN 1.168 nan 8.270 nan 0.000 0.472 114 G N -0.308 108.494 108.800 0.003 0.000 2.189 114 G HA2 -0.396 3.575 3.960 0.017 0.000 0.267 114 G HA3 -0.396 3.575 3.960 0.017 0.000 0.267 114 G C 0.031 174.933 174.900 0.004 0.000 0.975 114 G CA 1.009 46.110 45.100 0.002 0.000 0.644 114 G HN 0.686 nan 8.290 nan 0.000 0.537 115 Q N -0.610 119.193 119.800 0.006 0.000 2.416 115 Q HA 0.746 5.096 4.340 0.017 0.000 0.279 115 Q C 0.131 176.194 176.000 0.104 0.000 1.101 115 Q CA -1.352 54.468 55.803 0.030 0.000 0.830 115 Q CB 1.985 30.688 28.738 -0.059 0.000 1.402 115 Q HN 0.420 nan 8.270 nan 0.000 0.445 116 I N 1.600 122.257 120.570 0.145 0.000 2.752 116 I HA -0.045 4.135 4.170 0.017 0.000 0.289 116 I C -0.168 176.087 176.117 0.230 0.000 1.197 116 I CA -0.330 61.045 61.300 0.126 0.000 1.432 116 I CB 0.403 38.438 38.000 0.058 0.000 1.359 116 I HN 0.790 nan 8.210 nan 0.000 0.571 117 C N 8.007 127.394 119.300 0.144 0.000 2.641 117 C HA -0.150 4.320 4.460 0.017 0.000 0.412 117 C C 1.721 176.847 174.990 0.225 0.000 1.312 117 C CA -0.180 58.984 59.018 0.243 0.000 1.838 117 C CB -0.077 27.804 27.740 0.235 0.000 2.682 117 C HN 1.026 nan 8.230 nan 0.000 0.627 118 W N 2.291 123.682 121.300 0.152 0.000 2.318 118 W HA -0.222 4.448 4.660 0.018 0.000 0.313 118 W C 2.091 178.569 176.519 -0.069 0.000 1.221 118 W CA 2.249 59.536 57.345 -0.096 0.000 1.266 118 W CB -0.507 28.949 29.460 -0.006 0.000 1.150 118 W HN 1.005 nan 8.180 nan 0.000 0.496 119 Y N 0.749 120.995 120.300 -0.091 0.000 2.497 119 Y HA -0.090 4.470 4.550 0.017 0.000 0.292 119 Y C 2.172 177.955 175.900 -0.195 0.000 1.137 119 Y CA 1.318 59.298 58.100 -0.201 0.000 1.285 119 Y CB -1.128 37.306 38.460 -0.043 0.000 0.991 119 Y HN -0.051 nan 8.280 nan 0.000 0.556 120 Q N 1.396 120.722 119.800 -0.789 0.000 2.432 120 Q HA 0.050 4.400 4.340 0.017 0.000 0.205 120 Q C 0.084 175.859 176.000 -0.377 0.000 0.945 120 Q CA 0.441 55.860 55.803 -0.640 0.000 0.924 120 Q CB 0.087 28.488 28.738 -0.561 0.000 1.016 120 Q HN 0.535 nan 8.270 nan 0.000 0.503 121 K N 2.466 122.623 120.400 -0.404 0.000 2.451 121 K HA 0.102 4.432 4.320 0.017 0.000 0.280 121 K C -2.374 174.028 176.600 -0.330 0.000 1.020 121 K CA -1.399 54.665 56.287 -0.371 0.000 1.008 121 K CB 0.208 32.365 32.500 -0.573 0.000 0.917 121 K HN -0.077 nan 8.250 nan 0.000 0.478 122 P HA -0.046 nan 4.420 nan 0.000 0.265 122 P C 0.568 177.752 177.300 -0.194 0.000 1.193 122 P CA 0.587 63.583 63.100 -0.174 0.000 0.765 122 P CB 0.650 32.280 31.700 -0.116 0.000 0.823 123 G N 0.902 109.601 108.800 -0.168 0.000 2.199 123 G HA2 -0.264 3.707 3.960 0.017 0.000 0.254 123 G HA3 -0.264 3.707 3.960 0.017 0.000 0.254 123 G C 0.653 175.425 174.900 -0.213 0.000 0.982 123 G CA 0.298 45.303 45.100 -0.158 0.000 0.632 123 G HN 0.413 nan 8.290 nan 0.000 0.529 124 V N 0.316 120.037 119.914 -0.320 0.000 2.785 124 V HA 0.622 4.752 4.120 0.017 0.000 0.226 124 V C 2.604 178.565 176.094 -0.221 0.000 1.127 124 V CA 2.036 64.092 62.300 -0.406 0.000 1.193 124 V CB -0.794 30.488 31.823 -0.901 0.000 0.926 124 V HN 1.985 nan 8.190 nan 0.000 0.507 125 G N 0.531 109.217 108.800 -0.190 0.000 2.596 125 G HA2 -0.326 3.644 3.960 0.017 0.000 0.295 125 G HA3 -0.326 3.644 3.960 0.017 0.000 0.295 125 G C 0.609 175.527 174.900 0.029 0.000 1.240 125 G CA 0.646 45.723 45.100 -0.039 0.000 0.985 125 G HN 0.428 nan 8.290 nan 0.000 0.555 126 L N 1.164 122.407 121.223 0.033 0.000 2.610 126 L HA 0.086 4.436 4.340 0.017 0.000 0.232 126 L C 2.107 179.000 176.870 0.037 0.000 1.149 126 L CA 0.822 55.684 54.840 0.037 0.000 0.872 126 L CB -0.355 41.718 42.059 0.023 0.000 0.992 126 L HN 0.409 nan 8.230 nan 0.000 0.447 127 D N 0.912 121.326 120.400 0.025 0.000 2.265 127 D HA -0.164 4.486 4.640 0.017 0.000 0.208 127 D C 2.227 178.595 176.300 0.114 0.000 0.977 127 D CA 1.158 55.187 54.000 0.049 0.000 0.871 127 D CB 0.104 40.919 40.800 0.024 0.000 0.925 127 D HN 0.303 nan 8.370 nan 0.000 0.485 128 A N 0.299 123.196 122.820 0.129 0.000 2.076 128 A HA -0.171 4.159 4.320 0.017 0.000 0.220 128 A C 2.207 179.913 177.584 0.203 0.000 1.160 128 A CA 0.744 52.943 52.037 0.270 0.000 0.653 128 A CB -0.637 18.535 19.000 0.287 0.000 0.801 128 A HN 0.254 nan 8.150 nan 0.000 0.455 129 I N -0.330 120.311 120.570 0.119 0.000 2.142 129 I HA -0.279 3.901 4.170 0.017 0.000 0.240 129 I C 2.533 178.719 176.117 0.115 0.000 1.078 129 I CA 1.652 63.008 61.300 0.093 0.000 1.343 129 I CB -0.467 37.565 38.000 0.054 0.000 1.046 129 I HN 0.512 nan 8.210 nan 0.000 0.405 130 N N 0.765 119.529 118.700 0.107 0.000 2.120 130 N HA -0.212 4.538 4.740 0.017 0.000 0.188 130 N C 1.398 176.981 175.510 0.121 0.000 1.024 130 N CA 1.479 54.589 53.050 0.100 0.000 0.852 130 N CB -0.006 38.530 38.487 0.082 0.000 1.003 130 N HN 0.284 nan 8.380 nan 0.000 0.424 131 D N 0.914 121.415 120.400 0.169 0.000 2.123 131 D HA -0.149 4.502 4.640 0.017 0.000 0.196 131 D C 1.850 178.236 176.300 0.143 0.000 0.992 131 D CA 1.149 55.253 54.000 0.172 0.000 0.833 131 D CB -0.428 40.553 40.800 0.301 0.000 0.954 131 D HN 0.388 nan 8.370 nan 0.000 0.455 132 A N 1.278 124.209 122.820 0.185 0.000 1.902 132 A HA -0.210 4.120 4.320 0.017 0.000 0.217 132 A C 2.024 179.776 177.584 0.280 0.000 1.181 132 A CA 1.492 53.679 52.037 0.251 0.000 0.623 132 A CB -0.437 18.703 19.000 0.233 0.000 0.818 132 A HN 0.119 nan 8.150 nan 0.000 0.443 133 N N -0.423 118.383 118.700 0.177 0.000 2.216 133 N HA -0.093 4.657 4.740 0.017 0.000 0.183 133 N C 1.568 177.068 175.510 -0.016 0.000 1.017 133 N CA 1.250 54.331 53.050 0.052 0.000 0.861 133 N CB -0.516 38.006 38.487 0.058 0.000 0.986 133 N HN 0.416 nan 8.380 nan 0.000 0.428 134 L N 1.178 122.417 121.223 0.027 0.000 2.046 134 L HA -0.053 4.297 4.340 0.017 0.000 0.208 134 L C 1.991 178.857 176.870 -0.007 0.000 1.077 134 L CA 1.213 56.059 54.840 0.010 0.000 0.747 134 L CB -0.569 41.508 42.059 0.030 0.000 0.896 134 L HN 0.090 nan 8.230 nan 0.000 0.432 135 L N -0.555 120.680 121.223 0.020 0.000 1.990 135 L HA -0.283 4.067 4.340 0.017 0.000 0.213 135 L C 2.624 179.471 176.870 -0.039 0.000 1.072 135 L CA 2.010 56.864 54.840 0.023 0.000 0.755 135 L CB -0.767 41.355 42.059 0.106 0.000 0.889 135 L HN 0.427 nan 8.230 nan 0.000 0.432 136 E N 0.213 120.319 120.200 -0.156 0.000 2.049 136 E HA -0.309 4.051 4.350 0.017 0.000 0.198 136 E C 2.168 178.711 176.600 -0.096 0.000 1.007 136 E CA 1.483 57.690 56.400 -0.321 0.000 0.809 136 E CB -0.082 29.065 29.700 -0.922 0.000 0.749 136 E HN 0.475 nan 8.360 nan 0.000 0.450 137 A N 0.376 123.159 122.820 -0.060 0.000 1.940 137 A HA -0.217 4.114 4.320 0.017 0.000 0.219 137 A C 2.436 180.041 177.584 0.034 0.000 1.176 137 A CA 1.557 53.611 52.037 0.029 0.000 0.631 137 A CB -0.866 18.132 19.000 -0.004 0.000 0.814 137 A HN 0.542 nan 8.150 nan 0.000 0.446 138 C N -0.921 118.362 119.300 -0.027 0.000 2.446 138 C HA 0.037 4.507 4.460 0.017 0.000 0.279 138 C C 2.471 177.398 174.990 -0.105 0.000 1.366 138 C CA 0.457 59.445 59.018 -0.051 0.000 1.763 138 C CB -1.394 26.308 27.740 -0.065 0.000 1.929 138 C HN 0.638 nan 8.230 nan 0.000 0.509 139 I N 0.134 120.587 120.570 -0.196 0.000 2.087 139 I HA -0.315 3.866 4.170 0.017 0.000 0.240 139 I C 2.179 178.011 176.117 -0.475 0.000 1.054 139 I CA 2.164 63.192 61.300 -0.452 0.000 1.311 139 I CB -0.491 37.023 38.000 -0.810 0.000 1.024 139 I HN 0.347 nan 8.210 nan 0.000 0.402 140 Y N -0.284 119.943 120.300 -0.122 0.000 2.395 140 Y HA -0.045 4.513 4.550 0.013 0.000 0.293 140 Y C 2.613 178.511 175.900 -0.004 0.000 1.123 140 Y CA 0.421 58.477 58.100 -0.073 0.000 1.227 140 Y CB -0.286 38.138 38.460 -0.060 0.000 1.012 140 Y HN -0.013 nan 8.280 nan 0.000 0.552 141 R N 0.460 121.019 120.500 0.098 0.000 2.073 141 R HA -0.112 4.238 4.340 0.017 0.000 0.234 141 R C 2.143 178.488 176.300 0.074 0.000 1.134 141 R CA 1.167 57.311 56.100 0.073 0.000 0.952 141 R CB -1.007 29.314 30.300 0.036 0.000 0.850 141 R HN 0.404 nan 8.270 nan 0.000 0.433 142 L N 0.453 121.701 121.223 0.041 0.000 2.093 142 L HA -0.131 4.219 4.340 0.017 0.000 0.208 142 L C 2.464 179.432 176.870 0.164 0.000 1.085 142 L CA 0.878 55.782 54.840 0.106 0.000 0.755 142 L CB -0.405 41.651 42.059 -0.006 0.000 0.904 142 L HN 0.113 nan 8.230 nan 0.000 0.435 143 L N -0.227 121.041 121.223 0.076 0.000 2.046 143 L HA -0.253 4.097 4.340 0.017 0.000 0.208 143 L C 2.718 179.763 176.870 0.290 0.000 1.077 143 L CA 1.404 56.350 54.840 0.177 0.000 0.747 143 L CB -0.464 41.659 42.059 0.107 0.000 0.896 143 L HN 0.261 nan 8.230 nan 0.000 0.432 144 K N 0.578 121.125 120.400 0.245 0.000 2.026 144 K HA -0.170 4.160 4.320 0.017 0.000 0.208 144 K C 2.127 178.705 176.600 -0.035 0.000 1.048 144 K CA 1.320 57.658 56.287 0.085 0.000 0.929 144 K CB -0.065 32.509 32.500 0.123 0.000 0.713 144 K HN 0.220 nan 8.250 nan 0.000 0.439 145 L N -0.365 120.884 121.223 0.043 0.000 2.201 145 L HA -0.147 4.203 4.340 0.017 0.000 0.212 145 L C 1.832 178.648 176.870 -0.091 0.000 1.105 145 L CA 1.020 55.840 54.840 -0.033 0.000 0.775 145 L CB -0.205 41.845 42.059 -0.016 0.000 0.913 145 L HN 0.229 nan 8.230 nan 0.000 0.440 146 Y N -2.314 117.976 120.300 -0.017 0.000 2.522 146 Y HA 0.024 4.582 4.550 0.014 0.000 0.277 146 Y C 2.095 177.989 175.900 -0.009 0.000 1.104 146 Y CA 0.298 58.404 58.100 0.010 0.000 1.260 146 Y CB 0.162 38.660 38.460 0.064 0.000 1.151 146 Y HN 0.073 nan 8.280 nan 0.000 0.539 147 C N -0.762 118.609 119.300 0.118 0.000 3.243 147 C HA 0.273 4.743 4.460 0.017 0.000 0.286 147 C C 2.350 177.155 174.990 -0.309 0.000 1.373 147 C CA -0.554 58.489 59.018 0.043 0.000 1.749 147 C CB -0.552 27.373 27.740 0.309 0.000 2.313 147 C HN 0.376 nan 8.230 nan 0.000 0.644 148 R N 2.576 122.726 120.500 -0.583 0.000 2.105 148 R HA -0.096 4.254 4.340 0.017 0.000 0.239 148 R C 1.522 177.491 176.300 -0.551 0.000 1.135 148 R CA 1.840 57.317 56.100 -1.038 0.000 0.967 148 R CB -0.250 29.660 30.300 -0.650 0.000 0.861 148 R HN 0.394 nan 8.270 nan 0.000 0.442 149 E N 0.680 120.692 120.200 -0.314 0.000 2.465 149 E HA 0.035 4.395 4.350 0.017 0.000 0.191 149 E C -0.200 176.289 176.600 -0.186 0.000 1.053 149 E CA 0.152 56.435 56.400 -0.196 0.000 0.869 149 E CB 0.147 29.767 29.700 -0.133 0.000 0.977 149 E HN 0.386 nan 8.360 nan 0.000 0.483 150 Q N 0.951 120.587 119.800 -0.273 0.000 2.227 150 Q HA 0.188 4.538 4.340 0.017 0.000 0.245 150 Q C -1.504 174.280 176.000 -0.359 0.000 0.926 150 Q CA -2.003 53.554 55.803 -0.409 0.000 0.895 150 Q CB 0.992 29.212 28.738 -0.862 0.000 1.230 150 Q HN -0.073 nan 8.270 nan 0.000 0.450 151 P HA -0.110 nan 4.420 nan 0.000 0.223 151 P C 0.619 177.909 177.300 -0.018 0.000 1.151 151 P CA 1.249 64.301 63.100 -0.079 0.000 0.787 151 P CB 0.020 31.735 31.700 0.025 0.000 0.788 152 Y N -3.887 116.481 120.300 0.114 0.000 2.466 152 Y HA 0.181 4.747 4.550 0.026 0.000 0.272 152 Y C 2.261 178.200 175.900 0.065 0.000 1.169 152 Y CA -1.270 56.875 58.100 0.075 0.000 1.285 152 Y CB -1.693 36.848 38.460 0.134 0.000 1.078 152 Y HN -0.212 nan 8.280 nan 0.000 0.523 153 Y N 1.516 121.741 120.300 -0.124 0.000 2.053 153 Y HA -0.302 4.246 4.550 -0.003 0.000 0.277 153 Y C 2.224 178.141 175.900 0.029 0.000 1.159 153 Y CA 1.871 59.954 58.100 -0.029 0.000 1.125 153 Y CB -0.752 37.653 38.460 -0.092 0.000 0.969 153 Y HN 0.313 nan 8.280 nan 0.000 0.492 154 L N 1.205 122.321 121.223 -0.178 0.000 2.042 154 L HA -0.257 4.093 4.340 0.017 0.000 0.210 154 L C 2.031 178.780 176.870 -0.202 0.000 1.076 154 L CA 2.046 56.742 54.840 -0.239 0.000 0.749 154 L CB -1.260 40.728 42.059 -0.118 0.000 0.893 154 L HN 0.259 nan 8.230 nan 0.000 0.432 155 N N -0.326 118.236 118.700 -0.230 0.000 2.094 155 N HA -0.219 4.532 4.740 0.017 0.000 0.191 155 N C 1.919 177.225 175.510 -0.341 0.000 1.023 155 N CA 1.862 54.634 53.050 -0.465 0.000 0.857 155 N CB -0.415 37.476 38.487 -0.993 0.000 1.013 155 N HN 0.398 nan 8.380 nan 0.000 0.426 156 L N 0.538 121.691 121.223 -0.117 0.000 2.056 156 L HA -0.050 4.300 4.340 0.017 0.000 0.207 156 L C 2.237 179.245 176.870 0.229 0.000 1.078 156 L CA 0.674 55.595 54.840 0.135 0.000 0.749 156 L CB -0.346 41.881 42.059 0.281 0.000 0.901 156 L HN 0.122 nan 8.230 nan 0.000 0.433 157 I N -0.021 120.574 120.570 0.042 0.000 2.127 157 I HA -0.319 3.861 4.170 0.017 0.000 0.241 157 I C 2.475 178.707 176.117 0.191 0.000 1.075 157 I CA 1.523 62.892 61.300 0.115 0.000 1.334 157 I CB -0.267 37.659 38.000 -0.124 0.000 1.040 157 I HN 0.306 nan 8.210 nan 0.000 0.405 158 E N 0.331 120.564 120.200 0.055 0.000 2.110 158 E HA -0.256 4.104 4.350 0.017 0.000 0.193 158 E C 2.101 178.779 176.600 0.130 0.000 0.988 158 E CA 1.039 57.477 56.400 0.062 0.000 0.804 158 E CB -0.134 29.559 29.700 -0.012 0.000 0.745 158 E HN 0.300 nan 8.360 nan 0.000 0.458 159 L N 0.177 121.480 121.223 0.133 0.000 2.017 159 L HA -0.161 4.189 4.340 0.017 0.000 0.208 159 L C 1.969 178.904 176.870 0.109 0.000 1.073 159 L CA 1.679 56.599 54.840 0.132 0.000 0.745 159 L CB -0.470 41.647 42.059 0.098 0.000 0.894 159 L HN 0.008 nan 8.230 nan 0.000 0.432 160 F N -0.786 119.264 119.950 0.167 0.000 2.134 160 F HA -0.196 4.339 4.527 0.013 0.000 0.299 160 F C 2.280 178.263 175.800 0.306 0.000 1.097 160 F CA 1.519 59.643 58.000 0.207 0.000 1.264 160 F CB -0.506 38.563 39.000 0.115 0.000 1.001 160 F HN 0.008 nan 8.300 nan 0.000 0.479 161 L N -0.569 120.941 121.223 0.479 0.000 2.046 161 L HA -0.237 4.113 4.340 0.017 0.000 0.208 161 L C 2.496 179.546 176.870 0.300 0.000 1.077 161 L CA 1.349 56.393 54.840 0.340 0.000 0.747 161 L CB -0.594 41.567 42.059 0.170 0.000 0.896 161 L HN 0.146 nan 8.230 nan 0.000 0.432 162 Q N -0.520 119.430 119.800 0.250 0.000 2.123 162 Q HA -0.169 4.181 4.340 0.017 0.000 0.199 162 Q C 2.357 178.538 176.000 0.301 0.000 0.966 162 Q CA 1.995 57.949 55.803 0.253 0.000 0.845 162 Q CB -0.211 28.642 28.738 0.192 0.000 0.907 162 Q HN 0.285 nan 8.270 nan 0.000 0.439 163 S N -1.089 114.766 115.700 0.257 0.000 2.383 163 S HA -0.123 4.357 4.470 0.017 0.000 0.227 163 S C 1.988 176.768 174.600 0.300 0.000 1.026 163 S CA 1.439 59.776 58.200 0.227 0.000 0.981 163 S CB -0.570 62.703 63.200 0.122 0.000 0.818 163 S HN 0.520 nan 8.310 nan 0.000 0.472 164 S N -0.635 115.320 115.700 0.425 0.000 2.355 164 S HA -0.103 4.377 4.470 0.017 0.000 0.222 164 S C 1.660 176.579 174.600 0.532 0.000 1.031 164 S CA 1.262 59.837 58.200 0.625 0.000 0.993 164 S CB -0.750 62.817 63.200 0.611 0.000 0.859 164 S HN 0.721 nan 8.310 nan 0.000 0.453 165 Y N 2.234 122.713 120.300 0.298 0.000 2.081 165 Y HA -0.194 4.368 4.550 0.020 0.000 0.280 165 Y C 2.612 178.624 175.900 0.187 0.000 1.163 165 Y CA 2.359 60.589 58.100 0.218 0.000 1.135 165 Y CB -0.594 37.965 38.460 0.165 0.000 0.970 165 Y HN 0.275 nan 8.280 nan 0.000 0.498 166 Q N -0.551 119.388 119.800 0.231 0.000 2.061 166 Q HA -0.168 4.182 4.340 0.017 0.000 0.204 166 Q C 2.263 178.315 176.000 0.087 0.000 0.984 166 Q CA 2.325 58.251 55.803 0.206 0.000 0.846 166 Q CB -1.038 27.846 28.738 0.244 0.000 0.902 166 Q HN 0.502 nan 8.270 nan 0.000 0.421 167 T N 1.240 115.793 114.554 -0.002 0.000 2.788 167 T HA -0.163 4.197 4.350 0.017 0.000 0.268 167 T C 1.740 176.286 174.700 -0.257 0.000 1.044 167 T CA 1.549 63.497 62.100 -0.253 0.000 1.139 167 T CB -0.121 68.336 68.868 -0.685 0.000 0.867 167 T HN 0.206 nan 8.240 nan 0.000 0.454 168 E N 1.006 121.170 120.200 -0.061 0.000 2.077 168 E HA -0.082 4.278 4.350 0.017 0.000 0.193 168 E C 2.018 178.534 176.600 -0.140 0.000 0.989 168 E CA 0.743 57.163 56.400 0.033 0.000 0.800 168 E CB -0.446 29.363 29.700 0.183 0.000 0.746 168 E HN 0.290 nan 8.360 nan 0.000 0.452 169 I N 0.450 120.836 120.570 -0.306 0.000 2.179 169 I HA -0.145 4.035 4.170 0.017 0.000 0.242 169 I C 2.347 178.245 176.117 -0.366 0.000 1.088 169 I CA 1.542 62.570 61.300 -0.452 0.000 1.357 169 I CB -1.802 35.724 38.000 -0.790 0.000 1.051 169 I HN 0.250 nan 8.210 nan 0.000 0.409 170 G N 0.635 109.294 108.800 -0.235 0.000 2.513 170 G HA2 -0.281 3.689 3.960 0.017 0.000 0.219 170 G HA3 -0.281 3.689 3.960 0.017 0.000 0.219 170 G C 1.500 176.331 174.900 -0.115 0.000 1.160 170 G CA 0.531 45.575 45.100 -0.094 0.000 0.767 170 G HN 0.359 nan 8.290 nan 0.000 0.571 171 Q N 0.061 119.783 119.800 -0.131 0.000 2.124 171 Q HA -0.084 4.266 4.340 0.017 0.000 0.202 171 Q C 2.825 178.780 176.000 -0.075 0.000 0.977 171 Q CA 1.737 57.480 55.803 -0.101 0.000 0.850 171 Q CB -0.952 27.743 28.738 -0.071 0.000 0.901 171 Q HN 0.483 nan 8.270 nan 0.000 0.429 172 T N 1.739 116.238 114.554 -0.092 0.000 2.737 172 T HA -0.050 4.310 4.350 0.017 0.000 0.265 172 T C 2.122 176.779 174.700 -0.070 0.000 1.038 172 T CA 0.806 62.859 62.100 -0.078 0.000 1.144 172 T CB -0.220 68.588 68.868 -0.100 0.000 0.866 172 T HN 0.153 nan 8.240 nan 0.000 0.434 173 L N 1.174 122.338 121.223 -0.098 0.000 2.083 173 L HA -0.100 4.250 4.340 0.017 0.000 0.209 173 L C 2.684 179.547 176.870 -0.011 0.000 1.083 173 L CA 1.274 56.079 54.840 -0.058 0.000 0.752 173 L CB -0.622 41.393 42.059 -0.073 0.000 0.899 173 L HN 0.335 nan 8.230 nan 0.000 0.433 174 D N 0.810 121.196 120.400 -0.023 0.000 2.106 174 D HA -0.220 4.430 4.640 0.017 0.000 0.191 174 D C 2.227 178.539 176.300 0.021 0.000 0.997 174 D CA 1.667 55.666 54.000 -0.001 0.000 0.834 174 D CB 0.074 40.855 40.800 -0.032 0.000 0.956 174 D HN 0.302 nan 8.370 nan 0.000 0.448 175 L N 0.341 121.565 121.223 0.001 0.000 2.093 175 L HA -0.126 4.224 4.340 0.017 0.000 0.208 175 L C 2.824 179.712 176.870 0.030 0.000 1.085 175 L CA 0.412 55.260 54.840 0.012 0.000 0.755 175 L CB -0.318 41.736 42.059 -0.007 0.000 0.904 175 L HN 0.103 nan 8.230 nan 0.000 0.435 176 L N -0.676 120.560 121.223 0.023 0.000 2.093 176 L HA -0.156 4.194 4.340 0.017 0.000 0.208 176 L C 2.343 179.250 176.870 0.063 0.000 1.085 176 L CA 1.353 56.212 54.840 0.030 0.000 0.755 176 L CB -0.645 41.422 42.059 0.014 0.000 0.904 176 L HN 0.268 nan 8.230 nan 0.000 0.435 177 T N -0.829 113.783 114.554 0.096 0.000 3.118 177 T HA 0.125 4.485 4.350 0.017 0.000 0.260 177 T C 0.923 175.777 174.700 0.257 0.000 1.139 177 T CA 0.803 63.008 62.100 0.175 0.000 1.085 177 T CB 0.026 69.026 68.868 0.220 0.000 0.934 177 T HN 0.323 nan 8.240 nan 0.000 0.518 178 A N 2.396 125.325 122.820 0.183 0.000 3.105 178 A HA 0.454 4.784 4.320 0.017 0.000 0.297 178 A C -2.617 175.039 177.584 0.119 0.000 0.977 178 A CA -1.317 50.844 52.037 0.207 0.000 1.020 178 A CB 0.243 19.346 19.000 0.173 0.000 1.098 178 A HN 0.156 nan 8.150 nan 0.000 0.497 179 P HA 0.335 nan 4.420 nan 0.000 0.267 179 P C 0.121 177.451 177.300 0.051 0.000 1.205 179 P CA 0.662 63.793 63.100 0.052 0.000 0.765 179 P CB 0.392 32.113 31.700 0.034 0.000 0.828 180 Q N 1.915 121.735 119.800 0.034 0.000 2.392 180 Q HA 0.423 4.773 4.340 0.017 0.000 0.262 180 Q C 1.508 177.519 176.000 0.019 0.000 1.003 180 Q CA 0.179 55.997 55.803 0.025 0.000 0.888 180 Q CB -0.608 28.137 28.738 0.011 0.000 1.260 180 Q HN 0.926 nan 8.270 nan 0.000 0.435 181 G N 0.710 109.519 108.800 0.015 0.000 2.205 181 G HA2 -0.223 3.747 3.960 0.017 0.000 0.261 181 G HA3 -0.223 3.747 3.960 0.017 0.000 0.261 181 G C 0.294 175.201 174.900 0.012 0.000 0.980 181 G CA 0.287 45.393 45.100 0.009 0.000 0.632 181 G HN 0.861 nan 8.290 nan 0.000 0.533 182 N N -0.174 118.538 118.700 0.019 0.000 2.456 182 N HA 0.463 5.213 4.740 0.017 0.000 0.296 182 N C -0.316 175.200 175.510 0.010 0.000 1.102 182 N CA -0.426 52.629 53.050 0.009 0.000 0.924 182 N CB 2.288 40.777 38.487 0.002 0.000 1.186 182 N HN -0.006 nan 8.380 nan 0.000 0.492 183 V N 2.014 121.923 119.914 -0.008 0.000 2.389 183 V HA 0.127 4.257 4.120 0.017 0.000 0.264 183 V C -0.428 175.618 176.094 -0.079 0.000 1.049 183 V CA 0.155 62.438 62.300 -0.028 0.000 0.932 183 V CB 0.456 32.267 31.823 -0.019 0.000 1.011 183 V HN 0.610 nan 8.190 nan 0.000 0.475 184 D N 3.821 124.116 120.400 -0.175 0.000 2.319 184 D HA 0.317 4.967 4.640 0.017 0.000 0.237 184 D C 0.520 176.437 176.300 -0.639 0.000 1.353 184 D CA -0.408 53.428 54.000 -0.274 0.000 0.992 184 D CB 1.453 42.136 40.800 -0.196 0.000 1.368 184 D HN 0.289 nan 8.370 nan 0.000 0.564 185 L N 1.493 122.429 121.223 -0.477 0.000 2.376 185 L HA 0.018 4.368 4.340 0.017 0.000 0.219 185 L C 2.296 179.009 176.870 -0.261 0.000 1.133 185 L CA 0.260 54.800 54.840 -0.499 0.000 0.816 185 L CB -0.085 41.841 42.059 -0.222 0.000 0.933 185 L HN 0.296 nan 8.230 nan 0.000 0.449 186 V N 0.450 120.272 119.914 -0.152 0.000 2.469 186 V HA -0.301 3.829 4.120 0.017 0.000 0.251 186 V C 2.658 178.708 176.094 -0.074 0.000 1.064 186 V CA 1.829 64.094 62.300 -0.060 0.000 1.066 186 V CB -0.503 31.297 31.823 -0.038 0.000 0.667 186 V HN 0.459 nan 8.190 nan 0.000 0.461 187 R N -0.899 119.488 120.500 -0.188 0.000 2.152 187 R HA -0.081 4.269 4.340 0.017 0.000 0.232 187 R C 0.747 177.139 176.300 0.153 0.000 1.117 187 R CA 0.848 56.907 56.100 -0.069 0.000 0.981 187 R CB -0.209 30.012 30.300 -0.132 0.000 0.870 187 R HN 0.371 nan 8.270 nan 0.000 0.451 188 F N 1.968 121.933 119.950 0.026 0.000 2.666 188 F HA 0.096 4.633 4.527 0.017 0.000 0.362 188 F C 0.844 176.651 175.800 0.012 0.000 1.190 188 F CA -0.737 57.273 58.000 0.016 0.000 1.328 188 F CB -1.275 37.698 39.000 -0.044 0.000 1.682 188 F HN -0.080 nan 8.300 nan 0.000 0.623 189 T N -3.880 110.801 114.554 0.212 0.000 2.927 189 T HA 0.252 4.612 4.350 0.017 0.000 0.281 189 T C 1.213 175.989 174.700 0.125 0.000 0.998 189 T CA -0.673 61.502 62.100 0.125 0.000 1.019 189 T CB 1.917 70.842 68.868 0.095 0.000 1.061 189 T HN 0.410 nan 8.240 nan 0.000 0.518 190 E N 0.349 120.598 120.200 0.081 0.000 2.204 190 E HA -0.081 4.279 4.350 0.017 0.000 0.194 190 E C 2.489 179.170 176.600 0.135 0.000 0.989 190 E CA 1.183 57.639 56.400 0.093 0.000 0.824 190 E CB -0.330 29.395 29.700 0.043 0.000 0.756 190 E HN 0.780 nan 8.360 nan 0.000 0.477 191 K N 0.965 121.429 120.400 0.106 0.000 2.057 191 K HA -0.109 4.221 4.320 0.017 0.000 0.206 191 K C 1.929 178.598 176.600 0.114 0.000 1.050 191 K CA 1.461 57.807 56.287 0.098 0.000 0.935 191 K CB -0.502 32.042 32.500 0.074 0.000 0.715 191 K HN -0.057 nan 8.250 nan 0.000 0.439 192 R N -0.648 119.931 120.500 0.133 0.000 2.066 192 R HA -0.058 4.292 4.340 0.017 0.000 0.232 192 R C 2.090 178.476 176.300 0.144 0.000 1.131 192 R CA 1.837 58.020 56.100 0.138 0.000 0.955 192 R CB -1.190 29.210 30.300 0.167 0.000 0.851 192 R HN 0.620 nan 8.270 nan 0.000 0.432 193 Y N 1.065 121.411 120.300 0.078 0.000 2.165 193 Y HA -0.245 4.316 4.550 0.018 0.000 0.286 193 Y C 2.336 178.290 175.900 0.089 0.000 1.155 193 Y CA 3.286 61.430 58.100 0.072 0.000 1.164 193 Y CB -0.547 37.943 38.460 0.051 0.000 0.978 193 Y HN 0.229 nan 8.280 nan 0.000 0.513 194 K N -0.307 120.169 120.400 0.128 0.000 2.147 194 K HA -0.126 4.204 4.320 0.017 0.000 0.205 194 K C 2.105 178.701 176.600 -0.007 0.000 1.049 194 K CA 1.862 58.188 56.287 0.064 0.000 0.936 194 K CB -1.302 31.264 32.500 0.111 0.000 0.722 194 K HN 0.548 nan 8.250 nan 0.000 0.446 195 S N 0.686 116.404 115.700 0.030 0.000 2.357 195 S HA -0.000 4.480 4.470 0.017 0.000 0.221 195 S C 2.140 176.810 174.600 0.118 0.000 1.031 195 S CA 1.205 59.458 58.200 0.088 0.000 0.982 195 S CB -0.274 63.005 63.200 0.132 0.000 0.853 195 S HN 0.496 nan 8.310 nan 0.000 0.458 196 I N 1.139 121.710 120.570 0.002 0.000 2.163 196 I HA -0.134 4.046 4.170 0.017 0.000 0.243 196 I C 2.428 178.501 176.117 -0.074 0.000 1.085 196 I CA 0.978 62.261 61.300 -0.028 0.000 1.347 196 I CB -0.389 37.541 38.000 -0.117 0.000 1.044 196 I HN 0.172 nan 8.210 nan 0.000 0.408 197 V N 0.811 120.574 119.914 -0.251 0.000 2.548 197 V HA -0.261 3.869 4.120 0.017 0.000 0.249 197 V C 2.534 178.585 176.094 -0.073 0.000 1.055 197 V CA 1.799 63.974 62.300 -0.210 0.000 1.065 197 V CB -0.389 31.235 31.823 -0.332 0.000 0.681 197 V HN 0.367 nan 8.190 nan 0.000 0.462 198 K N -1.180 119.157 120.400 -0.105 0.000 2.063 198 K HA -0.227 4.103 4.320 0.017 0.000 0.208 198 K C 1.995 178.439 176.600 -0.261 0.000 1.048 198 K CA 2.401 58.569 56.287 -0.198 0.000 0.928 198 K CB -0.329 31.976 32.500 -0.324 0.000 0.713 198 K HN 0.631 nan 8.250 nan 0.000 0.442 199 Y N 0.396 120.673 120.300 -0.038 0.000 2.243 199 Y HA -0.048 4.511 4.550 0.016 0.000 0.293 199 Y C 2.200 178.068 175.900 -0.054 0.000 1.124 199 Y CA 1.020 59.092 58.100 -0.047 0.000 1.159 199 Y CB 0.098 38.512 38.460 -0.076 0.000 1.008 199 Y HN -0.058 nan 8.280 nan 0.000 0.527 200 K N 0.161 120.610 120.400 0.081 0.000 2.152 200 K HA -0.178 4.152 4.320 0.017 0.000 0.206 200 K C 2.302 178.973 176.600 0.119 0.000 1.048 200 K CA 1.020 57.323 56.287 0.026 0.000 0.933 200 K CB -0.353 32.150 32.500 0.005 0.000 0.721 200 K HN 0.291 nan 8.250 nan 0.000 0.447 201 A N 1.667 124.571 122.820 0.140 0.000 1.978 201 A HA -0.162 4.168 4.320 0.017 0.000 0.220 201 A C 2.376 180.071 177.584 0.184 0.000 1.170 201 A CA 1.793 53.958 52.037 0.214 0.000 0.636 201 A CB -0.640 18.436 19.000 0.127 0.000 0.810 201 A HN 0.343 nan 8.150 nan 0.000 0.448 202 A N -1.033 121.850 122.820 0.105 0.000 1.948 202 A HA -0.174 4.157 4.320 0.017 0.000 0.220 202 A C 2.020 179.638 177.584 0.057 0.000 1.177 202 A CA 1.769 53.859 52.037 0.088 0.000 0.636 202 A CB -0.753 18.297 19.000 0.082 0.000 0.815 202 A HN 0.813 nan 8.150 nan 0.000 0.449 203 F N -1.262 118.605 119.950 -0.138 0.000 2.186 203 F HA -0.135 4.403 4.527 0.017 0.000 0.299 203 F C 1.951 177.593 175.800 -0.264 0.000 1.090 203 F CA 1.687 59.520 58.000 -0.277 0.000 1.307 203 F CB -0.158 38.553 39.000 -0.482 0.000 1.019 203 F HN 0.317 nan 8.300 nan 0.000 0.489 204 Y N -0.749 119.560 120.300 0.015 0.000 2.476 204 Y HA 0.117 4.678 4.550 0.017 0.000 0.283 204 Y C 1.713 177.537 175.900 -0.128 0.000 1.109 204 Y CA 0.359 58.413 58.100 -0.078 0.000 1.246 204 Y CB -0.411 38.195 38.460 0.243 0.000 1.068 204 Y HN -0.079 nan 8.280 nan 0.000 0.552 205 S N 0.174 115.977 115.700 0.171 0.000 2.558 205 S HA -0.112 4.369 4.470 0.017 0.000 0.291 205 S C 0.278 174.913 174.600 0.058 0.000 1.306 205 S CA -0.246 58.081 58.200 0.212 0.000 1.056 205 S CB 0.121 63.447 63.200 0.211 0.000 0.836 205 S HN 0.293 nan 8.310 nan 0.000 0.504 206 F N 4.256 124.326 119.950 0.199 0.000 2.731 206 F HA 0.199 4.736 4.527 0.016 0.000 0.304 206 F C 1.312 177.165 175.800 0.087 0.000 1.133 206 F CA -0.219 57.841 58.000 0.101 0.000 1.380 206 F CB -0.481 38.571 39.000 0.087 0.000 1.079 206 F HN 0.789 nan 8.300 nan 0.000 0.550 207 Y N 0.684 121.078 120.300 0.157 0.000 2.165 207 Y HA -0.279 4.280 4.550 0.015 0.000 0.286 207 Y C 2.214 178.138 175.900 0.040 0.000 1.155 207 Y CA 1.648 59.808 58.100 0.100 0.000 1.164 207 Y CB -0.466 38.046 38.460 0.087 0.000 0.978 207 Y HN 0.157 nan 8.280 nan 0.000 0.513 208 L N 1.508 122.651 121.223 -0.132 0.000 1.989 208 L HA -0.087 4.263 4.340 0.017 0.000 0.211 208 L C -0.719 175.975 176.870 -0.294 0.000 1.071 208 L CA 2.167 56.826 54.840 -0.302 0.000 0.749 208 L CB -1.745 40.145 42.059 -0.282 0.000 0.890 208 L HN 0.119 nan 8.230 nan 0.000 0.431 209 P HA -0.086 nan 4.420 nan 0.000 0.220 209 P C 2.114 179.353 177.300 -0.102 0.000 1.152 209 P CA 1.529 64.577 63.100 -0.086 0.000 0.812 209 P CB 0.070 31.772 31.700 0.004 0.000 0.792 210 I N 0.258 120.759 120.570 -0.116 0.000 2.286 210 I HA -0.167 4.013 4.170 0.017 0.000 0.245 210 I C 2.625 178.589 176.117 -0.254 0.000 1.104 210 I CA 1.255 62.456 61.300 -0.165 0.000 1.397 210 I CB -0.853 37.065 38.000 -0.136 0.000 1.072 210 I HN -0.115 nan 8.210 nan 0.000 0.417 211 A N 0.921 123.481 122.820 -0.432 0.000 1.917 211 A HA -0.247 4.084 4.320 0.017 0.000 0.219 211 A C 2.542 180.037 177.584 -0.148 0.000 1.182 211 A CA 2.114 53.889 52.037 -0.438 0.000 0.633 211 A CB -0.932 17.556 19.000 -0.854 0.000 0.819 211 A HN 0.442 nan 8.150 nan 0.000 0.448 212 A N -0.163 122.601 122.820 -0.093 0.000 1.865 212 A HA 0.104 4.434 4.320 0.017 0.000 0.217 212 A C 2.552 180.136 177.584 0.000 0.000 1.191 212 A CA 2.421 54.490 52.037 0.053 0.000 0.623 212 A CB -1.169 17.860 19.000 0.049 0.000 0.826 212 A HN 1.175 nan 8.150 nan 0.000 0.444 213 A N -0.853 121.935 122.820 -0.054 0.000 1.933 213 A HA -0.119 4.211 4.320 0.017 0.000 0.218 213 A C 2.259 179.803 177.584 -0.067 0.000 1.175 213 A CA 1.855 53.871 52.037 -0.035 0.000 0.628 213 A CB -0.553 18.427 19.000 -0.032 0.000 0.814 213 A HN 0.554 nan 8.150 nan 0.000 0.444 214 M N -1.987 117.534 119.600 -0.132 0.000 2.065 214 M HA -0.197 4.294 4.480 0.017 0.000 0.259 214 M C 2.197 178.458 176.300 -0.065 0.000 1.069 214 M CA 1.982 57.180 55.300 -0.170 0.000 1.110 214 M CB -0.640 31.750 32.600 -0.349 0.000 1.328 214 M HN 0.573 nan 8.290 nan 0.000 0.405 215 Y N -0.222 120.104 120.300 0.044 0.000 2.207 215 Y HA -0.228 4.337 4.550 0.025 0.000 0.287 215 Y C 2.466 178.295 175.900 -0.118 0.000 1.156 215 Y CA 1.076 59.203 58.100 0.044 0.000 1.182 215 Y CB -0.317 38.177 38.460 0.057 0.000 0.979 215 Y HN 0.222 nan 8.280 nan 0.000 0.521 216 M N -0.839 118.646 119.600 -0.192 0.000 2.279 216 M HA -0.176 4.314 4.480 0.017 0.000 0.264 216 M C 2.199 178.466 176.300 -0.055 0.000 1.062 216 M CA 1.445 56.459 55.300 -0.477 0.000 1.099 216 M CB -0.220 32.167 32.600 -0.355 0.000 1.394 216 M HN 0.283 nan 8.290 nan 0.000 0.426 217 A N -0.291 122.518 122.820 -0.018 0.000 2.238 217 A HA 0.350 4.680 4.320 0.017 0.000 0.208 217 A C 1.651 179.255 177.584 0.033 0.000 1.177 217 A CA 0.802 52.823 52.037 -0.027 0.000 0.804 217 A CB -0.717 18.224 19.000 -0.099 0.000 0.823 217 A HN 0.637 nan 8.150 nan 0.000 0.482 218 G N -0.744 108.119 108.800 0.105 0.000 2.136 218 G HA2 -0.217 3.754 3.960 0.017 0.000 0.242 218 G HA3 -0.217 3.754 3.960 0.017 0.000 0.242 218 G C 0.063 175.033 174.900 0.118 0.000 0.989 218 G CA 0.247 45.434 45.100 0.145 0.000 0.682 218 G HN 0.513 nan 8.290 nan 0.000 0.522 219 I N 2.047 122.667 120.570 0.084 0.000 2.269 219 I HA 0.259 4.439 4.170 0.017 0.000 0.293 219 I C 0.560 176.772 176.117 0.158 0.000 1.106 219 I CA -0.047 61.287 61.300 0.057 0.000 1.248 219 I CB 0.680 38.645 38.000 -0.057 0.000 1.444 219 I HN 0.270 nan 8.210 nan 0.000 0.497 220 D N 3.899 124.434 120.400 0.225 0.000 2.503 220 D HA 0.066 4.716 4.640 0.017 0.000 0.218 220 D C 0.695 177.158 176.300 0.272 0.000 1.183 220 D CA -0.195 53.993 54.000 0.313 0.000 0.827 220 D CB 0.503 41.540 40.800 0.395 0.000 1.034 220 D HN 0.412 nan 8.370 nan 0.000 0.510 221 G N 0.436 109.382 108.800 0.243 0.000 2.380 221 G HA2 0.310 4.280 3.960 0.017 0.000 0.242 221 G HA3 0.310 4.280 3.960 0.017 0.000 0.242 221 G C 1.056 176.097 174.900 0.236 0.000 1.298 221 G CA 0.281 45.493 45.100 0.186 0.000 0.878 221 G HN 0.226 nan 8.290 nan 0.000 0.542 222 E N 1.493 121.788 120.200 0.158 0.000 2.072 222 E HA -0.119 4.241 4.350 0.017 0.000 0.191 222 E C 2.591 179.274 176.600 0.138 0.000 0.985 222 E CA 2.276 58.763 56.400 0.145 0.000 0.801 222 E CB -0.809 28.947 29.700 0.093 0.000 0.750 222 E HN 0.868 nan 8.360 nan 0.000 0.452 223 K N 0.581 121.042 120.400 0.102 0.000 2.097 223 K HA -0.045 4.285 4.320 0.017 0.000 0.205 223 K C 2.054 178.698 176.600 0.074 0.000 1.050 223 K CA 1.660 57.992 56.287 0.075 0.000 0.938 223 K CB -0.567 31.969 32.500 0.061 0.000 0.718 223 K HN 0.624 nan 8.250 nan 0.000 0.442 224 E N -0.657 119.589 120.200 0.078 0.000 2.077 224 E HA -0.200 4.161 4.350 0.017 0.000 0.193 224 E C 2.072 178.669 176.600 -0.006 0.000 0.989 224 E CA 0.930 57.348 56.400 0.031 0.000 0.800 224 E CB -0.078 29.620 29.700 -0.002 0.000 0.746 224 E HN 0.767 nan 8.360 nan 0.000 0.452 225 H N -0.666 118.436 119.070 0.052 0.000 2.353 225 H HA -0.084 4.484 4.556 0.020 0.000 0.300 225 H C 2.023 177.369 175.328 0.031 0.000 1.090 225 H CA 1.364 57.473 56.048 0.102 0.000 1.327 225 H CB -0.054 29.782 29.762 0.122 0.000 1.383 225 H HN 0.288 nan 8.280 nan 0.000 0.508 226 A N 1.369 124.239 122.820 0.085 0.000 1.972 226 A HA -0.175 4.155 4.320 0.017 0.000 0.219 226 A C 2.229 179.736 177.584 -0.128 0.000 1.169 226 A CA 1.429 53.436 52.037 -0.049 0.000 0.635 226 A CB -0.215 18.769 19.000 -0.025 0.000 0.810 226 A HN 0.363 nan 8.150 nan 0.000 0.446 227 N N 0.481 119.137 118.700 -0.073 0.000 2.106 227 N HA -0.063 4.687 4.740 0.017 0.000 0.188 227 N C 1.918 177.336 175.510 -0.153 0.000 1.029 227 N CA 1.608 54.580 53.050 -0.130 0.000 0.848 227 N CB -0.596 37.916 38.487 0.042 0.000 1.007 227 N HN 0.442 nan 8.380 nan 0.000 0.423 228 A N 1.221 124.045 122.820 0.007 0.000 1.873 228 A HA -0.144 4.186 4.320 0.017 0.000 0.215 228 A C 2.155 179.793 177.584 0.090 0.000 1.186 228 A CA 1.574 53.719 52.037 0.180 0.000 0.616 228 A CB -0.555 18.667 19.000 0.370 0.000 0.823 228 A HN 0.290 nan 8.150 nan 0.000 0.442 229 K N -0.035 120.305 120.400 -0.099 0.000 2.074 229 K HA -0.248 4.082 4.320 0.017 0.000 0.209 229 K C 2.140 178.595 176.600 -0.242 0.000 1.048 229 K CA 2.067 58.116 56.287 -0.396 0.000 0.926 229 K CB -0.172 31.888 32.500 -0.734 0.000 0.713 229 K HN 0.477 nan 8.250 nan 0.000 0.444 230 K N 0.601 120.837 120.400 -0.273 0.000 2.025 230 K HA -0.122 4.208 4.320 0.017 0.000 0.207 230 K C 1.997 178.430 176.600 -0.277 0.000 1.049 230 K CA 1.543 57.639 56.287 -0.318 0.000 0.933 230 K CB -0.114 32.067 32.500 -0.532 0.000 0.714 230 K HN 0.130 nan 8.250 nan 0.000 0.438 231 I N 1.224 121.612 120.570 -0.303 0.000 2.127 231 I HA -0.338 3.842 4.170 0.017 0.000 0.241 231 I C 2.225 178.282 176.117 -0.100 0.000 1.075 231 I CA 1.404 62.542 61.300 -0.270 0.000 1.334 231 I CB -0.278 37.410 38.000 -0.521 0.000 1.040 231 I HN 0.182 nan 8.210 nan 0.000 0.405 232 L N -0.404 120.836 121.223 0.028 0.000 2.141 232 L HA -0.199 4.151 4.340 0.017 0.000 0.209 232 L C 2.493 179.441 176.870 0.129 0.000 1.094 232 L CA 0.651 55.598 54.840 0.178 0.000 0.763 232 L CB -0.437 41.821 42.059 0.332 0.000 0.908 232 L HN 0.282 nan 8.230 nan 0.000 0.437 233 L N -0.236 121.007 121.223 0.033 0.000 2.056 233 L HA -0.173 4.178 4.340 0.017 0.000 0.207 233 L C 2.583 179.466 176.870 0.022 0.000 1.078 233 L CA 1.755 56.605 54.840 0.017 0.000 0.749 233 L CB -0.581 41.442 42.059 -0.059 0.000 0.901 233 L HN 0.175 nan 8.230 nan 0.000 0.433 234 E N -0.936 119.256 120.200 -0.013 0.000 2.153 234 E HA -0.269 4.091 4.350 0.017 0.000 0.194 234 E C 2.186 178.783 176.600 -0.005 0.000 0.988 234 E CA 1.459 57.862 56.400 0.006 0.000 0.811 234 E CB -0.241 29.446 29.700 -0.022 0.000 0.746 234 E HN 0.540 nan 8.360 nan 0.000 0.466 235 M N -0.192 119.382 119.600 -0.045 0.000 2.132 235 M HA -0.076 4.414 4.480 0.017 0.000 0.263 235 M C 2.146 178.329 176.300 -0.195 0.000 1.065 235 M CA 1.781 56.977 55.300 -0.174 0.000 1.122 235 M CB -0.229 32.345 32.600 -0.043 0.000 1.365 235 M HN 0.111 nan 8.290 nan 0.000 0.411 236 G N -0.328 108.540 108.800 0.114 0.000 2.422 236 G HA2 -0.215 3.755 3.960 0.017 0.000 0.218 236 G HA3 -0.215 3.755 3.960 0.017 0.000 0.218 236 G C 1.251 176.280 174.900 0.215 0.000 1.146 236 G CA 0.976 46.255 45.100 0.297 0.000 0.769 236 G HN 0.550 nan 8.290 nan 0.000 0.547 237 E N -0.519 119.757 120.200 0.128 0.000 2.107 237 E HA -0.048 4.312 4.350 0.017 0.000 0.191 237 E C 2.030 178.705 176.600 0.125 0.000 0.982 237 E CA 0.550 57.028 56.400 0.130 0.000 0.809 237 E CB -0.210 29.562 29.700 0.120 0.000 0.756 237 E HN 0.462 nan 8.360 nan 0.000 0.459 238 F N 0.926 120.862 119.950 -0.024 0.000 2.126 238 F HA -0.194 4.343 4.527 0.016 0.000 0.299 238 F C 1.705 177.498 175.800 -0.011 0.000 1.096 238 F CA 1.464 59.451 58.000 -0.021 0.000 1.255 238 F CB -0.370 38.485 39.000 -0.241 0.000 0.997 238 F HN -0.065 nan 8.300 nan 0.000 0.479 239 F N 0.040 119.865 119.950 -0.208 0.000 2.171 239 F HA -0.227 4.309 4.527 0.016 0.000 0.300 239 F C 2.588 177.978 175.800 -0.682 0.000 1.090 239 F CA 0.932 58.614 58.000 -0.531 0.000 1.293 239 F CB -0.558 38.135 39.000 -0.511 0.000 1.013 239 F HN 0.106 nan 8.300 nan 0.000 0.486 240 Q N 1.216 120.914 119.800 -0.170 0.000 2.079 240 Q HA -0.134 4.216 4.340 0.017 0.000 0.200 240 Q C 1.925 177.923 176.000 -0.003 0.000 0.974 240 Q CA 1.591 57.425 55.803 0.051 0.000 0.840 240 Q CB -0.440 28.444 28.738 0.243 0.000 0.898 240 Q HN 0.481 nan 8.270 nan 0.000 0.430 241 I N 0.206 120.718 120.570 -0.098 0.000 2.226 241 I HA -0.297 3.883 4.170 0.017 0.000 0.245 241 I C 2.567 178.509 176.117 -0.290 0.000 1.100 241 I CA 1.516 62.671 61.300 -0.242 0.000 1.374 241 I CB -0.375 37.287 38.000 -0.564 0.000 1.057 241 I HN 0.412 nan 8.210 nan 0.000 0.413 242 Q N 0.949 120.524 119.800 -0.375 0.000 2.096 242 Q HA -0.317 4.033 4.340 0.017 0.000 0.204 242 Q C 1.777 177.687 176.000 -0.151 0.000 0.982 242 Q CA 2.441 58.080 55.803 -0.274 0.000 0.850 242 Q CB -0.101 28.418 28.738 -0.364 0.000 0.901 242 Q HN 0.518 nan 8.270 nan 0.000 0.422 243 D N -0.284 120.047 120.400 -0.117 0.000 2.144 243 D HA -0.187 4.463 4.640 0.017 0.000 0.199 243 D C 1.257 177.561 176.300 0.007 0.000 0.984 243 D CA 1.591 55.585 54.000 -0.010 0.000 0.834 243 D CB 0.007 40.863 40.800 0.093 0.000 0.955 243 D HN 0.287 nan 8.370 nan 0.000 0.465 244 D N -0.876 119.533 120.400 0.015 0.000 2.097 244 D HA -0.175 4.475 4.640 0.017 0.000 0.197 244 D C 1.634 177.940 176.300 0.009 0.000 0.984 244 D CA 0.768 54.799 54.000 0.052 0.000 0.826 244 D CB -0.632 40.256 40.800 0.147 0.000 0.973 244 D HN 0.345 nan 8.370 nan 0.000 0.460 245 Y N 1.423 121.605 120.300 -0.198 0.000 2.081 245 Y HA -0.202 4.358 4.550 0.017 0.000 0.280 245 Y C 2.155 177.976 175.900 -0.132 0.000 1.163 245 Y CA 1.532 59.467 58.100 -0.274 0.000 1.135 245 Y CB -0.447 37.386 38.460 -1.046 0.000 0.970 245 Y HN -0.077 nan 8.280 nan 0.000 0.498 246 L N -0.032 121.138 121.223 -0.088 0.000 2.275 246 L HA -0.190 4.160 4.340 0.017 0.000 0.215 246 L C 2.050 178.856 176.870 -0.108 0.000 1.119 246 L CA 1.481 56.281 54.840 -0.068 0.000 0.790 246 L CB -0.622 41.457 42.059 0.033 0.000 0.919 246 L HN 0.268 nan 8.230 nan 0.000 0.443 247 D N 0.142 120.481 120.400 -0.102 0.000 2.133 247 D HA -0.246 4.404 4.640 0.017 0.000 0.195 247 D C 1.958 178.158 176.300 -0.168 0.000 0.997 247 D CA 1.333 55.275 54.000 -0.095 0.000 0.840 247 D CB 0.207 40.971 40.800 -0.060 0.000 0.947 247 D HN 0.145 nan 8.370 nan 0.000 0.452 248 L N -1.606 119.439 121.223 -0.298 0.000 2.362 248 L HA 0.278 4.628 4.340 0.017 0.000 0.204 248 L C 1.219 177.757 176.870 -0.552 0.000 1.060 248 L CA 1.041 55.596 54.840 -0.474 0.000 0.827 248 L CB -0.157 41.484 42.059 -0.698 0.000 1.027 248 L HN 0.041 nan 8.230 nan 0.000 0.474 249 F N -0.175 119.554 119.950 -0.368 0.000 2.749 249 F HA 0.373 4.909 4.527 0.017 0.000 0.300 249 F C 1.486 177.160 175.800 -0.211 0.000 1.103 249 F CA -0.090 57.684 58.000 -0.376 0.000 1.342 249 F CB -0.167 38.350 39.000 -0.805 0.000 1.098 249 F HN 0.111 nan 8.300 nan 0.000 0.586 250 G N 0.149 108.927 108.800 -0.037 0.000 2.503 250 G HA2 0.091 4.061 3.960 0.017 0.000 0.257 250 G HA3 0.091 4.061 3.960 0.017 0.000 0.257 250 G C -1.190 173.726 174.900 0.026 0.000 1.214 250 G CA -0.306 44.812 45.100 0.030 0.000 0.839 250 G HN -0.018 nan 8.290 nan 0.000 0.559 251 D N 1.650 122.079 120.400 0.048 0.000 2.316 251 D HA 0.263 4.913 4.640 0.017 0.000 0.245 251 D C -1.261 175.054 176.300 0.025 0.000 1.171 251 D CA -2.257 51.764 54.000 0.035 0.000 0.856 251 D CB 1.740 42.567 40.800 0.045 0.000 1.090 251 D HN -0.034 nan 8.370 nan 0.000 0.476 252 P HA -0.161 nan 4.420 nan 0.000 0.218 252 P C 1.255 178.564 177.300 0.015 0.000 1.146 252 P CA 1.113 64.219 63.100 0.010 0.000 0.813 252 P CB 0.113 31.814 31.700 0.003 0.000 0.778 253 S N -1.752 113.959 115.700 0.017 0.000 2.428 253 S HA -0.062 4.418 4.470 0.017 0.000 0.230 253 S C 1.822 176.435 174.600 0.021 0.000 1.014 253 S CA 0.999 59.209 58.200 0.017 0.000 0.957 253 S CB -1.365 61.845 63.200 0.017 0.000 0.784 253 S HN -0.022 nan 8.310 nan 0.000 0.499 254 V N 2.579 122.509 119.914 0.027 0.000 2.379 254 V HA -0.060 4.071 4.120 0.017 0.000 0.243 254 V C 3.152 179.264 176.094 0.031 0.000 1.035 254 V CA 1.852 64.171 62.300 0.032 0.000 1.035 254 V CB -1.274 30.576 31.823 0.044 0.000 0.673 254 V HN 0.827 nan 8.190 nan 0.000 0.457 255 T N -2.036 112.537 114.554 0.032 0.000 2.904 255 T HA 0.133 4.493 4.350 0.017 0.000 0.267 255 T C 1.712 176.429 174.700 0.028 0.000 1.059 255 T CA 1.328 63.448 62.100 0.033 0.000 1.137 255 T CB 0.061 68.948 68.868 0.032 0.000 0.879 255 T HN 1.054 nan 8.240 nan 0.000 0.467 256 G N 1.991 110.804 108.800 0.022 0.000 2.176 256 G HA2 -0.234 3.736 3.960 0.017 0.000 0.253 256 G HA3 -0.234 3.736 3.960 0.017 0.000 0.253 256 G C -0.064 174.851 174.900 0.025 0.000 0.979 256 G CA 0.387 45.498 45.100 0.019 0.000 0.641 256 G HN 1.020 nan 8.290 nan 0.000 0.530 257 K N -0.546 119.869 120.400 0.025 0.000 2.523 257 K HA 0.751 5.081 4.320 0.017 0.000 0.257 257 K C -0.735 175.872 176.600 0.013 0.000 0.932 257 K CA -1.411 54.892 56.287 0.027 0.000 0.812 257 K CB 1.955 34.478 32.500 0.039 0.000 1.326 257 K HN -0.045 nan 8.250 nan 0.000 0.433 258 I N 2.189 122.766 120.570 0.010 0.000 2.395 258 I HA 0.200 4.380 4.170 0.017 0.000 0.289 258 I C 0.954 177.064 176.117 -0.013 0.000 1.023 258 I CA 0.120 61.416 61.300 -0.006 0.000 1.350 258 I CB 0.776 38.773 38.000 -0.006 0.000 1.409 258 I HN 0.888 nan 8.210 nan 0.000 0.507 259 G N 3.603 112.382 108.800 -0.036 0.000 2.483 259 G HA2 0.394 4.364 3.960 0.017 0.000 0.248 259 G HA3 0.394 4.364 3.960 0.017 0.000 0.248 259 G C 0.525 175.393 174.900 -0.054 0.000 1.248 259 G CA -0.043 45.027 45.100 -0.049 0.000 0.838 259 G HN 0.764 nan 8.290 nan 0.000 0.566 260 T N -1.880 112.644 114.554 -0.050 0.000 3.087 260 T HA 0.146 4.506 4.350 0.017 0.000 0.283 260 T C 0.809 175.462 174.700 -0.078 0.000 0.956 260 T CA 0.038 62.104 62.100 -0.057 0.000 0.894 260 T CB 0.480 69.330 68.868 -0.029 0.000 1.160 260 T HN 0.277 nan 8.240 nan 0.000 0.532 261 D N 2.172 122.528 120.400 -0.072 0.000 2.097 261 D HA 0.041 4.691 4.640 0.017 0.000 0.195 261 D C 1.915 178.120 176.300 -0.158 0.000 0.989 261 D CA 0.937 54.900 54.000 -0.061 0.000 0.827 261 D CB -0.158 40.639 40.800 -0.005 0.000 0.966 261 D HN 0.423 nan 8.370 nan 0.000 0.456 262 I N 0.585 121.017 120.570 -0.230 0.000 2.127 262 I HA -0.326 3.854 4.170 0.017 0.000 0.241 262 I C 2.369 178.157 176.117 -0.549 0.000 1.075 262 I CA 1.221 62.197 61.300 -0.541 0.000 1.334 262 I CB -0.277 37.512 38.000 -0.352 0.000 1.040 262 I HN -0.071 nan 8.210 nan 0.000 0.405 263 Q N 0.555 120.180 119.800 -0.292 0.000 2.152 263 Q HA -0.237 4.113 4.340 0.017 0.000 0.206 263 Q C 1.489 177.390 176.000 -0.165 0.000 0.985 263 Q CA 1.661 57.343 55.803 -0.200 0.000 0.863 263 Q CB -0.217 28.448 28.738 -0.122 0.000 0.904 263 Q HN 0.426 nan 8.270 nan 0.000 0.422 264 D N -0.926 119.388 120.400 -0.143 0.000 2.340 264 D HA 0.006 4.657 4.640 0.017 0.000 0.220 264 D C -0.219 176.062 176.300 -0.031 0.000 1.039 264 D CA 0.167 54.126 54.000 -0.069 0.000 0.866 264 D CB -0.006 40.769 40.800 -0.041 0.000 0.913 264 D HN 0.173 nan 8.370 nan 0.000 0.523 265 N N 0.558 119.201 118.700 -0.095 0.000 2.780 265 N HA -0.162 4.588 4.740 0.017 0.000 0.248 265 N C -0.963 174.770 175.510 0.372 0.000 1.102 265 N CA 0.402 53.541 53.050 0.149 0.000 0.697 265 N CB -0.556 38.042 38.487 0.184 0.000 1.028 265 N HN -0.034 nan 8.380 nan 0.000 0.554 266 K N 0.099 120.618 120.400 0.199 0.000 2.185 266 K HA 0.241 4.572 4.320 0.017 0.000 0.271 266 K C 0.377 176.824 176.600 -0.254 0.000 1.013 266 K CA -0.415 55.913 56.287 0.069 0.000 0.943 266 K CB 0.979 33.499 32.500 0.034 0.000 0.998 266 K HN 0.304 nan 8.250 nan 0.000 0.468 267 C N 3.396 122.474 119.300 -0.369 0.000 2.896 267 C HA 0.107 4.577 4.460 0.017 0.000 0.499 267 C C 0.992 175.901 174.990 -0.134 0.000 1.022 267 C CA -0.115 58.523 59.018 -0.633 0.000 1.127 267 C CB -2.051 25.599 27.740 -0.150 0.000 1.452 267 C HN 0.648 nan 8.230 nan 0.000 0.580 268 S N 2.001 117.593 115.700 -0.178 0.000 2.603 268 S HA 0.156 4.636 4.470 0.017 0.000 0.268 268 S C 0.704 175.194 174.600 -0.184 0.000 1.317 268 S CA -0.467 57.736 58.200 0.005 0.000 1.012 268 S CB 0.385 63.602 63.200 0.029 0.000 0.926 268 S HN 0.881 nan 8.310 nan 0.000 0.539 269 W N 3.760 124.804 121.300 -0.427 0.000 2.342 269 W HA -0.130 4.540 4.660 0.017 0.000 0.297 269 W C 1.592 177.833 176.519 -0.463 0.000 1.213 269 W CA 1.420 58.312 57.345 -0.754 0.000 1.251 269 W CB -0.389 28.777 29.460 -0.489 0.000 1.136 269 W HN 0.722 nan 8.180 nan 0.000 0.526 270 L N -0.753 120.387 121.223 -0.138 0.000 2.017 270 L HA -0.241 4.109 4.340 0.017 0.000 0.208 270 L C 2.417 178.893 176.870 -0.656 0.000 1.073 270 L CA 1.393 55.983 54.840 -0.417 0.000 0.745 270 L CB -1.409 40.429 42.059 -0.368 0.000 0.894 270 L HN -0.091 nan 8.230 nan 0.000 0.432 271 V N -0.690 118.985 119.914 -0.398 0.000 2.515 271 V HA -0.189 3.941 4.120 0.017 0.000 0.250 271 V C 2.320 178.223 176.094 -0.317 0.000 1.058 271 V CA 1.291 63.411 62.300 -0.300 0.000 1.064 271 V CB 0.392 31.978 31.823 -0.396 0.000 0.675 271 V HN 0.190 nan 8.190 nan 0.000 0.461 272 V N -0.135 119.530 119.914 -0.413 0.000 2.358 272 V HA -0.212 3.918 4.120 0.017 0.000 0.246 272 V C 2.597 178.443 176.094 -0.414 0.000 1.047 272 V CA 1.872 63.958 62.300 -0.357 0.000 1.035 272 V CB -0.686 30.884 31.823 -0.421 0.000 0.658 272 V HN 0.518 nan 8.190 nan 0.000 0.452 273 Q N -0.926 118.478 119.800 -0.659 0.000 2.124 273 Q HA -0.202 4.148 4.340 0.017 0.000 0.202 273 Q C 2.419 178.210 176.000 -0.349 0.000 0.977 273 Q CA 1.930 57.364 55.803 -0.614 0.000 0.850 273 Q CB -1.344 26.817 28.738 -0.961 0.000 0.901 273 Q HN 0.716 nan 8.270 nan 0.000 0.429 274 C N 0.638 119.750 119.300 -0.314 0.000 2.413 274 C HA -0.134 4.337 4.460 0.017 0.000 0.278 274 C C 2.788 177.749 174.990 -0.048 0.000 1.224 274 C CA 0.691 59.642 59.018 -0.112 0.000 1.732 274 C CB -1.134 26.623 27.740 0.028 0.000 2.050 274 C HN 0.510 nan 8.230 nan 0.000 0.463 275 L N 1.207 122.400 121.223 -0.050 0.000 2.129 275 L HA -0.244 4.106 4.340 0.017 0.000 0.212 275 L C 2.875 179.751 176.870 0.010 0.000 1.087 275 L CA 2.320 57.176 54.840 0.027 0.000 0.757 275 L CB -0.817 41.273 42.059 0.052 0.000 0.896 275 L HN 0.635 nan 8.230 nan 0.000 0.434 276 Q N 0.140 119.906 119.800 -0.056 0.000 2.297 276 Q HA -0.148 4.202 4.340 0.017 0.000 0.204 276 Q C 1.878 177.856 176.000 -0.036 0.000 0.962 276 Q CA 1.163 56.934 55.803 -0.054 0.000 0.879 276 Q CB 0.065 28.745 28.738 -0.097 0.000 0.947 276 Q HN 0.453 nan 8.270 nan 0.000 0.462 277 R N -0.207 120.273 120.500 -0.033 0.000 2.404 277 R HA 0.377 4.727 4.340 0.017 0.000 0.237 277 R C -0.011 176.299 176.300 0.018 0.000 0.907 277 R CA 0.219 56.311 56.100 -0.013 0.000 1.063 277 R CB 1.027 31.312 30.300 -0.024 0.000 1.134 277 R HN 0.165 nan 8.270 nan 0.000 0.529 278 A N 1.634 124.477 122.820 0.039 0.000 2.388 278 A HA 0.275 4.605 4.320 0.017 0.000 0.257 278 A C 0.620 178.243 177.584 0.064 0.000 1.095 278 A CA -0.286 51.792 52.037 0.069 0.000 0.791 278 A CB 0.315 19.381 19.000 0.111 0.000 1.029 278 A HN 0.263 nan 8.150 nan 0.000 0.489 279 T N 0.508 115.097 114.554 0.059 0.000 2.788 279 T HA 0.358 4.718 4.350 0.017 0.000 0.287 279 T C -1.833 172.908 174.700 0.069 0.000 1.007 279 T CA -1.060 61.068 62.100 0.046 0.000 1.005 279 T CB 0.281 69.171 68.868 0.037 0.000 1.012 279 T HN 0.328 nan 8.240 nan 0.000 0.530 280 P HA -0.095 nan 4.420 nan 0.000 0.215 280 P C 1.548 178.906 177.300 0.096 0.000 1.153 280 P CA 1.004 64.129 63.100 0.042 0.000 0.853 280 P CB 0.066 31.766 31.700 -0.001 0.000 0.788 281 E N 0.045 120.287 120.200 0.070 0.000 2.072 281 E HA -0.205 4.155 4.350 0.017 0.000 0.191 281 E C 2.069 178.718 176.600 0.081 0.000 0.985 281 E CA 1.569 58.011 56.400 0.069 0.000 0.801 281 E CB -0.847 28.879 29.700 0.044 0.000 0.750 281 E HN 0.237 nan 8.360 nan 0.000 0.452 282 Q N -1.161 118.687 119.800 0.080 0.000 2.135 282 Q HA -0.202 4.148 4.340 0.017 0.000 0.204 282 Q C 1.957 178.011 176.000 0.090 0.000 0.981 282 Q CA 1.637 57.484 55.803 0.074 0.000 0.856 282 Q CB -0.378 28.403 28.738 0.072 0.000 0.902 282 Q HN 0.454 nan 8.270 nan 0.000 0.425 283 Y N 1.268 121.573 120.300 0.009 0.000 2.207 283 Y HA -0.287 4.273 4.550 0.017 0.000 0.287 283 Y C 2.244 178.146 175.900 0.004 0.000 1.156 283 Y CA 1.411 59.514 58.100 0.003 0.000 1.182 283 Y CB 0.183 38.640 38.460 -0.005 0.000 0.979 283 Y HN 0.080 nan 8.280 nan 0.000 0.521 284 Q N 0.295 120.203 119.800 0.181 0.000 2.119 284 Q HA -0.154 4.196 4.340 0.017 0.000 0.201 284 Q C 2.406 178.405 176.000 -0.001 0.000 0.972 284 Q CA 1.831 57.690 55.803 0.093 0.000 0.847 284 Q CB -0.379 28.421 28.738 0.103 0.000 0.903 284 Q HN 0.630 nan 8.270 nan 0.000 0.433 285 I N 0.275 120.844 120.570 -0.002 0.000 2.179 285 I HA -0.284 3.896 4.170 0.017 0.000 0.242 285 I C 2.253 178.340 176.117 -0.049 0.000 1.088 285 I CA 0.632 61.921 61.300 -0.019 0.000 1.357 285 I CB -0.297 37.698 38.000 -0.008 0.000 1.051 285 I HN 0.135 nan 8.210 nan 0.000 0.409 286 L N 1.106 122.275 121.223 -0.089 0.000 1.994 286 L HA -0.245 4.106 4.340 0.017 0.000 0.208 286 L C 2.509 179.303 176.870 -0.127 0.000 1.071 286 L CA 1.937 56.707 54.840 -0.116 0.000 0.745 286 L CB -0.701 41.240 42.059 -0.196 0.000 0.892 286 L HN 0.109 nan 8.230 nan 0.000 0.431 287 K N -0.272 119.977 120.400 -0.252 0.000 2.044 287 K HA -0.257 4.073 4.320 0.017 0.000 0.210 287 K C 1.919 178.487 176.600 -0.054 0.000 1.049 287 K CA 2.026 58.198 56.287 -0.192 0.000 0.927 287 K CB -0.212 32.169 32.500 -0.200 0.000 0.713 287 K HN 0.717 nan 8.250 nan 0.000 0.443 288 E N -0.862 119.317 120.200 -0.036 0.000 2.285 288 E HA -0.123 4.237 4.350 0.017 0.000 0.194 288 E C 1.104 177.701 176.600 -0.005 0.000 0.997 288 E CA 0.828 57.221 56.400 -0.012 0.000 0.845 288 E CB 0.050 29.745 29.700 -0.008 0.000 0.782 288 E HN 0.310 nan 8.360 nan 0.000 0.491 289 N N -0.634 118.067 118.700 0.002 0.000 2.332 289 N HA 0.006 4.756 4.740 0.017 0.000 0.190 289 N C -0.494 175.031 175.510 0.025 0.000 1.117 289 N CA -0.094 52.955 53.050 -0.002 0.000 0.883 289 N CB 0.382 38.854 38.487 -0.025 0.000 1.089 289 N HN 0.085 nan 8.380 nan 0.000 0.480 290 Y N 1.412 121.675 120.300 -0.062 0.000 2.397 290 Y HA 0.321 4.881 4.550 0.017 0.000 0.335 290 Y C 1.477 177.375 175.900 -0.003 0.000 1.213 290 Y CA 1.048 59.131 58.100 -0.028 0.000 1.391 290 Y CB 0.673 39.143 38.460 0.016 0.000 1.293 290 Y HN 0.337 nan 8.280 nan 0.000 0.557 291 G N 3.263 111.831 108.800 -0.388 0.000 2.176 291 G HA2 -0.250 3.720 3.960 0.017 0.000 0.252 291 G HA3 -0.250 3.720 3.960 0.017 0.000 0.252 291 G C -0.367 174.468 174.900 -0.110 0.000 1.024 291 G CA 0.274 45.258 45.100 -0.193 0.000 0.755 291 G HN 0.629 nan 8.290 nan 0.000 0.507 292 Q N -1.416 118.305 119.800 -0.131 0.000 2.451 292 Q HA 0.551 4.901 4.340 0.017 0.000 0.281 292 Q C 1.081 177.026 176.000 -0.092 0.000 1.099 292 Q CA -0.491 55.262 55.803 -0.083 0.000 0.806 292 Q CB 1.425 30.129 28.738 -0.057 0.000 1.419 292 Q HN 0.262 nan 8.270 nan 0.000 0.427 293 K N 0.089 120.450 120.400 -0.065 0.000 2.365 293 K HA 0.069 4.399 4.320 0.017 0.000 0.197 293 K C -0.507 176.059 176.600 -0.057 0.000 1.042 293 K CA 0.595 56.846 56.287 -0.060 0.000 0.987 293 K CB 0.360 32.835 32.500 -0.042 0.000 0.779 293 K HN 0.431 nan 8.250 nan 0.000 0.484 294 E N 1.377 121.546 120.200 -0.053 0.000 2.415 294 E HA 0.031 4.391 4.350 0.017 0.000 0.260 294 E C 0.737 177.303 176.600 -0.055 0.000 1.016 294 E CA 0.277 56.649 56.400 -0.046 0.000 0.924 294 E CB 1.241 30.917 29.700 -0.040 0.000 0.961 294 E HN 0.345 nan 8.360 nan 0.000 0.459 295 A N 4.886 127.676 122.820 -0.049 0.000 1.917 295 A HA -0.272 4.058 4.320 0.017 0.000 0.219 295 A C 1.839 179.389 177.584 -0.056 0.000 1.182 295 A CA 1.855 53.859 52.037 -0.054 0.000 0.633 295 A CB -0.470 18.505 19.000 -0.043 0.000 0.819 295 A HN 0.736 nan 8.150 nan 0.000 0.448 296 E N 0.613 120.785 120.200 -0.046 0.000 2.204 296 E HA -0.184 4.176 4.350 0.017 0.000 0.194 296 E C 1.585 178.155 176.600 -0.051 0.000 0.989 296 E CA 1.421 57.796 56.400 -0.043 0.000 0.824 296 E CB -0.386 29.295 29.700 -0.031 0.000 0.756 296 E HN 0.682 nan 8.360 nan 0.000 0.477 297 K N 0.750 121.116 120.400 -0.057 0.000 2.116 297 K HA 0.017 4.347 4.320 0.017 0.000 0.203 297 K C 2.354 178.900 176.600 -0.091 0.000 1.052 297 K CA 1.100 57.349 56.287 -0.064 0.000 0.952 297 K CB 0.026 32.491 32.500 -0.058 0.000 0.729 297 K HN -0.028 nan 8.250 nan 0.000 0.446 298 V N 1.745 121.595 119.914 -0.107 0.000 2.343 298 V HA -0.253 3.877 4.120 0.017 0.000 0.247 298 V C 2.418 178.425 176.094 -0.144 0.000 1.051 298 V CA 2.041 64.255 62.300 -0.142 0.000 1.036 298 V CB -0.775 30.965 31.823 -0.139 0.000 0.654 298 V HN 0.328 nan 8.190 nan 0.000 0.451 299 A N 0.029 122.785 122.820 -0.106 0.000 1.940 299 A HA -0.250 4.080 4.320 0.017 0.000 0.219 299 A C 2.401 179.930 177.584 -0.091 0.000 1.176 299 A CA 1.946 53.930 52.037 -0.089 0.000 0.631 299 A CB -0.506 18.459 19.000 -0.059 0.000 0.814 299 A HN 0.521 nan 8.150 nan 0.000 0.446 300 R N -0.771 119.676 120.500 -0.088 0.000 2.075 300 R HA -0.073 4.277 4.340 0.017 0.000 0.232 300 R C 2.053 178.277 176.300 -0.126 0.000 1.126 300 R CA 1.447 57.499 56.100 -0.080 0.000 0.963 300 R CB -0.550 29.714 30.300 -0.060 0.000 0.858 300 R HN 0.424 nan 8.270 nan 0.000 0.435 301 V N 1.524 121.325 119.914 -0.189 0.000 2.307 301 V HA -0.262 3.869 4.120 0.017 0.000 0.245 301 V C 2.417 178.172 176.094 -0.564 0.000 1.045 301 V CA 1.757 63.840 62.300 -0.361 0.000 1.024 301 V CB -0.499 31.128 31.823 -0.326 0.000 0.651 301 V HN 0.315 nan 8.190 nan 0.000 0.449 302 K N 0.404 120.574 120.400 -0.384 0.000 2.063 302 K HA -0.198 4.132 4.320 0.017 0.000 0.208 302 K C 2.185 178.767 176.600 -0.029 0.000 1.048 302 K CA 1.600 57.742 56.287 -0.240 0.000 0.928 302 K CB -0.333 32.059 32.500 -0.179 0.000 0.713 302 K HN 0.427 nan 8.250 nan 0.000 0.442 303 A N 1.284 124.080 122.820 -0.040 0.000 1.902 303 A HA -0.160 4.170 4.320 0.017 0.000 0.217 303 A C 2.031 179.647 177.584 0.052 0.000 1.181 303 A CA 1.380 53.432 52.037 0.025 0.000 0.623 303 A CB -0.587 18.414 19.000 0.002 0.000 0.818 303 A HN 0.399 nan 8.150 nan 0.000 0.443 304 L N -1.441 119.782 121.223 0.000 0.000 2.046 304 L HA -0.125 4.225 4.340 0.017 0.000 0.208 304 L C 2.275 179.262 176.870 0.195 0.000 1.077 304 L CA 1.856 56.728 54.840 0.053 0.000 0.747 304 L CB -0.897 41.160 42.059 -0.003 0.000 0.896 304 L HN 0.449 nan 8.230 nan 0.000 0.432 305 Y N 0.695 121.060 120.300 0.108 0.000 2.165 305 Y HA -0.221 4.339 4.550 0.017 0.000 0.286 305 Y C 2.635 178.647 175.900 0.188 0.000 1.155 305 Y CA 1.488 59.688 58.100 0.167 0.000 1.164 305 Y CB -0.948 37.672 38.460 0.268 0.000 0.978 305 Y HN 0.414 nan 8.280 nan 0.000 0.513 306 E N -0.146 120.273 120.200 0.365 0.000 2.072 306 E HA -0.223 4.137 4.350 0.017 0.000 0.191 306 E C 2.120 178.805 176.600 0.142 0.000 0.985 306 E CA 1.098 57.633 56.400 0.225 0.000 0.801 306 E CB -0.163 29.663 29.700 0.211 0.000 0.750 306 E HN 0.535 nan 8.360 nan 0.000 0.452 307 E N 0.841 121.120 120.200 0.130 0.000 2.204 307 E HA -0.171 4.189 4.350 0.017 0.000 0.195 307 E C 1.600 178.252 176.600 0.087 0.000 0.990 307 E CA 0.674 57.129 56.400 0.092 0.000 0.821 307 E CB 0.060 29.806 29.700 0.077 0.000 0.750 307 E HN 0.228 nan 8.360 nan 0.000 0.477 308 L N 0.860 122.150 121.223 0.111 0.000 2.612 308 L HA 0.022 4.372 4.340 0.017 0.000 0.230 308 L C -0.270 176.643 176.870 0.072 0.000 1.140 308 L CA -0.029 54.862 54.840 0.086 0.000 0.896 308 L CB 0.106 42.220 42.059 0.093 0.000 1.065 308 L HN 0.071 nan 8.230 nan 0.000 0.447 309 D N -0.394 120.054 120.400 0.080 0.000 2.723 309 D HA -0.227 4.423 4.640 0.017 0.000 0.236 309 D C 1.154 177.501 176.300 0.078 0.000 1.138 309 D CA 0.623 54.662 54.000 0.066 0.000 0.676 309 D CB -1.321 39.510 40.800 0.051 0.000 1.069 309 D HN 0.293 nan 8.370 nan 0.000 0.430 310 L N -0.976 120.307 121.223 0.100 0.000 2.141 310 L HA -0.086 4.264 4.340 0.017 0.000 0.209 310 L C -0.416 176.581 176.870 0.212 0.000 1.094 310 L CA 1.109 56.030 54.840 0.136 0.000 0.763 310 L CB -1.106 41.022 42.059 0.114 0.000 0.908 310 L HN 0.143 nan 8.230 nan 0.000 0.437 311 P HA -0.156 nan 4.420 nan 0.000 0.216 311 P C 1.552 178.928 177.300 0.126 0.000 1.153 311 P CA 1.675 64.823 63.100 0.080 0.000 0.848 311 P CB 0.045 31.641 31.700 -0.173 0.000 0.787 312 A N -0.580 122.291 122.820 0.084 0.000 1.902 312 A HA -0.156 4.174 4.320 0.017 0.000 0.217 312 A C 2.318 179.965 177.584 0.105 0.000 1.181 312 A CA 1.782 53.861 52.037 0.071 0.000 0.623 312 A CB -1.743 17.287 19.000 0.049 0.000 0.818 312 A HN 0.027 nan 8.150 nan 0.000 0.443 313 V N -1.153 118.858 119.914 0.161 0.000 2.407 313 V HA -0.242 3.888 4.120 0.017 0.000 0.248 313 V C 2.270 178.580 176.094 0.359 0.000 1.055 313 V CA 2.109 64.545 62.300 0.227 0.000 1.049 313 V CB -0.968 30.975 31.823 0.200 0.000 0.662 313 V HN 0.643 nan 8.190 nan 0.000 0.455 314 F N 0.526 120.625 119.950 0.248 0.000 2.102 314 F HA -0.174 4.363 4.527 0.016 0.000 0.298 314 F C 2.063 177.847 175.800 -0.027 0.000 1.105 314 F CA 1.766 59.798 58.000 0.054 0.000 1.239 314 F CB -0.398 38.403 39.000 -0.333 0.000 0.991 314 F HN 0.118 nan 8.300 nan 0.000 0.474 315 L N 0.707 121.828 121.223 -0.170 0.000 2.012 315 L HA -0.231 4.119 4.340 0.017 0.000 0.210 315 L C 2.438 179.175 176.870 -0.221 0.000 1.073 315 L CA 2.233 56.930 54.840 -0.238 0.000 0.748 315 L CB -1.181 40.836 42.059 -0.070 0.000 0.891 315 L HN 0.332 nan 8.230 nan 0.000 0.431 316 Q N -1.638 118.107 119.800 -0.091 0.000 2.119 316 Q HA -0.274 4.077 4.340 0.017 0.000 0.201 316 Q C 2.158 178.108 176.000 -0.083 0.000 0.972 316 Q CA 2.098 57.864 55.803 -0.062 0.000 0.847 316 Q CB -0.674 28.072 28.738 0.013 0.000 0.903 316 Q HN 0.684 nan 8.270 nan 0.000 0.433 317 Y N 0.729 120.944 120.300 -0.143 0.000 2.181 317 Y HA -0.173 4.387 4.550 0.016 0.000 0.288 317 Y C 2.053 177.810 175.900 -0.239 0.000 1.146 317 Y CA 2.223 60.245 58.100 -0.129 0.000 1.164 317 Y CB -0.315 38.113 38.460 -0.054 0.000 0.982 317 Y HN 0.325 nan 8.280 nan 0.000 0.515 318 E N 0.198 120.011 120.200 -0.645 0.000 2.085 318 E HA -0.309 4.051 4.350 0.017 0.000 0.194 318 E C 2.249 178.531 176.600 -0.530 0.000 0.994 318 E CA 1.547 57.560 56.400 -0.644 0.000 0.801 318 E CB -0.290 29.045 29.700 -0.608 0.000 0.743 318 E HN 0.745 nan 8.360 nan 0.000 0.453 319 E N 0.167 120.146 120.200 -0.367 0.000 2.031 319 E HA -0.236 4.124 4.350 0.017 0.000 0.193 319 E C 1.651 178.129 176.600 -0.203 0.000 0.994 319 E CA 1.668 57.923 56.400 -0.241 0.000 0.800 319 E CB -0.035 29.563 29.700 -0.170 0.000 0.752 319 E HN 0.258 nan 8.360 nan 0.000 0.447 320 D N -0.028 120.233 120.400 -0.232 0.000 2.117 320 D HA -0.147 4.503 4.640 0.017 0.000 0.197 320 D C 2.023 178.184 176.300 -0.233 0.000 0.987 320 D CA 1.309 55.196 54.000 -0.188 0.000 0.829 320 D CB -0.384 40.328 40.800 -0.146 0.000 0.961 320 D HN 0.124 nan 8.370 nan 0.000 0.460 321 S N -0.773 114.664 115.700 -0.439 0.000 2.371 321 S HA -0.188 4.292 4.470 0.017 0.000 0.224 321 S C 2.049 176.443 174.600 -0.343 0.000 1.029 321 S CA 0.525 58.464 58.200 -0.435 0.000 0.978 321 S CB -0.419 62.322 63.200 -0.764 0.000 0.833 321 S HN 0.284 nan 8.310 nan 0.000 0.466 322 Y N 2.168 122.157 120.300 -0.517 0.000 2.128 322 Y HA -0.128 4.432 4.550 0.017 0.000 0.284 322 Y C 2.617 178.364 175.900 -0.254 0.000 1.154 322 Y CA 2.080 59.930 58.100 -0.417 0.000 1.149 322 Y CB -0.798 37.425 38.460 -0.395 0.000 0.976 322 Y HN 0.293 nan 8.280 nan 0.000 0.505 323 S N -1.094 114.516 115.700 -0.149 0.000 2.382 323 S HA -0.238 4.242 4.470 0.017 0.000 0.228 323 S C 1.758 176.259 174.600 -0.165 0.000 1.027 323 S CA 1.406 59.511 58.200 -0.158 0.000 0.991 323 S CB -0.606 62.562 63.200 -0.053 0.000 0.823 323 S HN 0.693 nan 8.310 nan 0.000 0.469 324 H N 1.562 120.501 119.070 -0.219 0.000 2.321 324 H HA 0.067 4.633 4.556 0.017 0.000 0.300 324 H C 1.846 177.048 175.328 -0.211 0.000 1.087 324 H CA 1.703 57.643 56.048 -0.181 0.000 1.319 324 H CB -0.503 29.173 29.762 -0.144 0.000 1.379 324 H HN 0.335 nan 8.280 nan 0.000 0.501 325 I N -0.369 119.981 120.570 -0.367 0.000 2.163 325 I HA -0.322 3.859 4.170 0.017 0.000 0.243 325 I C 2.173 178.039 176.117 -0.418 0.000 1.085 325 I CA 1.192 62.240 61.300 -0.420 0.000 1.347 325 I CB -0.282 37.495 38.000 -0.370 0.000 1.044 325 I HN 0.304 nan 8.210 nan 0.000 0.408 326 M N 0.469 119.784 119.600 -0.476 0.000 2.106 326 M HA -0.223 4.267 4.480 0.017 0.000 0.259 326 M C 2.607 178.737 176.300 -0.285 0.000 1.068 326 M CA 2.161 57.222 55.300 -0.399 0.000 1.100 326 M CB -1.658 30.665 32.600 -0.462 0.000 1.351 326 M HN 0.350 nan 8.290 nan 0.000 0.404 327 A N 0.315 122.976 122.820 -0.265 0.000 1.908 327 A HA -0.144 4.186 4.320 0.017 0.000 0.218 327 A C 2.361 179.805 177.584 -0.232 0.000 1.181 327 A CA 1.469 53.382 52.037 -0.206 0.000 0.627 327 A CB -0.974 17.947 19.000 -0.131 0.000 0.818 327 A HN 0.496 nan 8.150 nan 0.000 0.445 328 L N -0.633 120.405 121.223 -0.309 0.000 2.083 328 L HA -0.189 4.161 4.340 0.017 0.000 0.209 328 L C 2.490 179.252 176.870 -0.180 0.000 1.083 328 L CA 1.190 55.916 54.840 -0.190 0.000 0.752 328 L CB -0.560 41.342 42.059 -0.261 0.000 0.899 328 L HN 0.391 nan 8.230 nan 0.000 0.433 329 I N -0.144 120.265 120.570 -0.270 0.000 2.179 329 I HA -0.317 3.863 4.170 0.017 0.000 0.242 329 I C 2.614 178.609 176.117 -0.204 0.000 1.088 329 I CA 1.486 62.612 61.300 -0.290 0.000 1.357 329 I CB -0.250 37.612 38.000 -0.230 0.000 1.051 329 I HN 0.334 nan 8.210 nan 0.000 0.409 330 E N 0.561 120.651 120.200 -0.184 0.000 2.110 330 E HA -0.309 4.051 4.350 0.017 0.000 0.193 330 E C 2.216 178.703 176.600 -0.188 0.000 0.988 330 E CA 1.377 57.683 56.400 -0.156 0.000 0.804 330 E CB 0.021 29.636 29.700 -0.142 0.000 0.745 330 E HN 0.452 nan 8.360 nan 0.000 0.458 331 Q N -1.175 118.469 119.800 -0.260 0.000 2.096 331 Q HA -0.127 4.223 4.340 0.017 0.000 0.197 331 Q C 1.041 176.751 176.000 -0.484 0.000 0.964 331 Q CA 1.257 56.802 55.803 -0.429 0.000 0.838 331 Q CB 0.133 28.483 28.738 -0.647 0.000 0.906 331 Q HN 0.420 nan 8.270 nan 0.000 0.444 332 Y N -1.519 118.664 120.300 -0.196 0.000 2.430 332 Y HA 0.348 4.908 4.550 0.017 0.000 0.248 332 Y C 1.917 177.692 175.900 -0.208 0.000 1.108 332 Y CA 0.062 58.042 58.100 -0.200 0.000 1.264 332 Y CB 0.466 38.778 38.460 -0.246 0.000 1.172 332 Y HN 0.214 nan 8.280 nan 0.000 0.520 333 A N 1.253 124.009 122.820 -0.107 0.000 1.877 333 A HA 0.026 4.356 4.320 0.017 0.000 0.216 333 A C 1.623 179.261 177.584 0.090 0.000 1.186 333 A CA 0.937 52.967 52.037 -0.011 0.000 0.620 333 A CB -1.078 17.955 19.000 0.054 0.000 0.822 333 A HN 0.249 nan 8.150 nan 0.000 0.443 334 A N 0.446 123.281 122.820 0.025 0.000 2.540 334 A HA 0.401 4.731 4.320 0.017 0.000 0.239 334 A C -0.967 176.636 177.584 0.032 0.000 1.061 334 A CA -0.210 51.839 52.037 0.021 0.000 0.758 334 A CB -0.074 18.919 19.000 -0.013 0.000 0.991 334 A HN 0.375 nan 8.150 nan 0.000 0.502 335 P HA 0.193 nan 4.420 nan 0.000 0.262 335 P C -0.159 177.150 177.300 0.015 0.000 1.304 335 P CA 0.024 63.132 63.100 0.015 0.000 0.859 335 P CB 0.016 31.719 31.700 0.004 0.000 1.310 336 L N 1.815 123.065 121.223 0.046 0.000 2.439 336 L HA 0.259 4.610 4.340 0.017 0.000 0.269 336 L C -1.891 175.006 176.870 0.044 0.000 1.179 336 L CA -2.122 52.737 54.840 0.031 0.000 0.828 336 L CB -0.288 41.807 42.059 0.060 0.000 1.106 336 L HN -0.162 nan 8.230 nan 0.000 0.467 337 P HA 0.082 nan 4.420 nan 0.000 0.267 337 P C -2.176 175.144 177.300 0.032 0.000 1.209 337 P CA -1.208 61.883 63.100 -0.014 0.000 0.763 337 P CB 0.176 31.839 31.700 -0.062 0.000 0.816 338 P HA -0.237 nan 4.420 nan 0.000 0.217 338 P C 1.327 178.683 177.300 0.092 0.000 1.148 338 P CA 1.839 65.027 63.100 0.146 0.000 0.828 338 P CB -0.327 31.409 31.700 0.059 0.000 0.783 339 A N -0.643 122.176 122.820 -0.002 0.000 2.024 339 A HA -0.184 4.146 4.320 0.017 0.000 0.220 339 A C 2.292 179.803 177.584 -0.120 0.000 1.164 339 A CA 1.626 53.634 52.037 -0.048 0.000 0.643 339 A CB -1.728 17.236 19.000 -0.059 0.000 0.806 339 A HN 0.064 nan 8.150 nan 0.000 0.451 340 V N -1.465 118.319 119.914 -0.217 0.000 2.324 340 V HA -0.304 3.826 4.120 0.017 0.000 0.250 340 V C 2.232 178.036 176.094 -0.483 0.000 1.060 340 V CA 2.409 64.446 62.300 -0.438 0.000 1.042 340 V CB -0.868 30.515 31.823 -0.734 0.000 0.650 340 V HN 0.658 nan 8.190 nan 0.000 0.450 341 F N -1.397 118.502 119.950 -0.084 0.000 2.446 341 F HA 0.153 4.689 4.527 0.016 0.000 0.292 341 F C 2.011 177.755 175.800 -0.094 0.000 1.096 341 F CA 0.545 58.494 58.000 -0.084 0.000 1.438 341 F CB -0.187 38.771 39.000 -0.070 0.000 1.107 341 F HN 0.004 nan 8.300 nan 0.000 0.546 342 L N -0.282 120.989 121.223 0.080 0.000 2.109 342 L HA -0.036 4.314 4.340 0.017 0.000 0.207 342 L C 2.733 179.598 176.870 -0.009 0.000 1.086 342 L CA 1.161 56.017 54.840 0.026 0.000 0.760 342 L CB -1.187 40.880 42.059 0.014 0.000 0.910 342 L HN 0.242 nan 8.230 nan 0.000 0.437 343 G N 0.473 109.240 108.800 -0.054 0.000 2.446 343 G HA2 -0.243 3.728 3.960 0.017 0.000 0.217 343 G HA3 -0.243 3.728 3.960 0.017 0.000 0.217 343 G C 1.599 176.436 174.900 -0.104 0.000 1.168 343 G CA 0.719 45.770 45.100 -0.082 0.000 0.771 343 G HN 0.239 nan 8.290 nan 0.000 0.551 344 L N 0.659 121.780 121.223 -0.169 0.000 2.093 344 L HA -0.011 4.339 4.340 0.017 0.000 0.208 344 L C 3.380 180.256 176.870 0.010 0.000 1.085 344 L CA 0.939 55.635 54.840 -0.242 0.000 0.755 344 L CB -0.384 41.428 42.059 -0.412 0.000 0.904 344 L HN 0.300 nan 8.230 nan 0.000 0.435 345 A N 0.511 123.362 122.820 0.051 0.000 1.969 345 A HA -0.204 4.126 4.320 0.017 0.000 0.218 345 A C 2.716 180.402 177.584 0.170 0.000 1.169 345 A CA 1.849 53.954 52.037 0.113 0.000 0.635 345 A CB -0.798 18.216 19.000 0.024 0.000 0.810 345 A HN 0.386 nan 8.150 nan 0.000 0.445 346 R N 0.551 121.112 120.500 0.102 0.000 2.226 346 R HA -0.147 4.203 4.340 0.017 0.000 0.246 346 R C 1.657 178.006 176.300 0.082 0.000 1.161 346 R CA 2.138 58.286 56.100 0.079 0.000 0.997 346 R CB -1.245 29.072 30.300 0.029 0.000 0.870 346 R HN 0.698 nan 8.270 nan 0.000 0.465 347 K N -0.287 120.185 120.400 0.120 0.000 2.500 347 K HA 0.375 4.705 4.320 0.017 0.000 0.206 347 K C -0.095 176.687 176.600 0.302 0.000 1.034 347 K CA -0.112 56.266 56.287 0.152 0.000 1.179 347 K CB 0.127 32.686 32.500 0.098 0.000 0.884 347 K HN 0.397 nan 8.250 nan 0.000 0.493 348 I N 0.000 120.731 120.570 0.269 0.000 2.984 348 I HA 0.000 4.180 4.170 0.017 0.000 0.288 348 I CA 0.000 61.448 61.300 0.247 0.000 1.566 348 I CB 0.000 38.050 38.000 0.084 0.000 1.214 348 I HN 0.000 nan 8.210 nan 0.000 0.494