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 1vgw_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLKRKNIALI PAAGXXXXXX XXXPKQYVEI GSKTVLEHVL GIFERHEAVD DATA SEQUENCE LTVVVVSPED TFADKVQTAF PQVRVWKNGG QTRAETVRNG VAKLLETGLA DATA SEQUENCE AETDNILVHD AARCCLPSEA LARLIEQAGN AAEGGILAVP VADTLKRAES DATA SEQUENCE GQISATVDRS GLWQAQTPQL FQAGLLHRAL AAXXXXXITD EASAVEKLGV DATA SEQUENCE RPLLIQGDAR NLKLTQPQDA YIVRLLLD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 L N 3.607 124.834 121.223 0.006 0.000 2.277 1 L HA 0.821 5.161 4.340 -0.000 0.000 0.284 1 L C -0.092 176.782 176.870 0.007 0.000 1.028 1 L CA 0.418 55.262 54.840 0.007 0.000 0.835 1 L CB 0.313 42.376 42.059 0.006 0.000 1.215 1 L HN 0.506 nan 8.230 nan 0.000 0.425 2 K N 4.006 124.411 120.400 0.008 0.000 2.118 2 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 2 K C -0.001 176.604 176.600 0.009 0.000 0.961 2 K CA -0.667 55.625 56.287 0.008 0.000 0.876 2 K CB 0.656 33.161 32.500 0.009 0.000 1.077 2 K HN 0.654 nan 8.250 nan 0.000 0.440 3 R N 1.388 121.893 120.500 0.008 0.000 2.643 3 R HA 0.149 4.489 4.340 -0.000 0.000 0.270 3 R C 0.012 176.317 176.300 0.008 0.000 1.061 3 R CA 0.138 56.243 56.100 0.008 0.000 1.107 3 R CB 0.456 30.761 30.300 0.008 0.000 0.999 3 R HN 0.663 nan 8.270 nan 0.000 0.460 4 K N 1.986 122.390 120.400 0.007 0.000 2.095 4 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 4 K C -0.449 176.150 176.600 -0.002 0.000 0.977 4 K CA -0.890 55.399 56.287 0.004 0.000 0.900 4 K CB 1.043 33.544 32.500 0.003 0.000 1.060 4 K HN 0.427 nan 8.250 nan 0.000 0.449 5 N N 2.212 120.910 118.700 -0.004 0.000 2.518 5 N HA 0.341 5.081 4.740 -0.000 0.000 0.254 5 N C -0.913 174.574 175.510 -0.038 0.000 0.979 5 N CA -0.321 52.719 53.050 -0.016 0.000 0.930 5 N CB 1.044 39.530 38.487 -0.002 0.000 1.152 5 N HN 0.412 nan 8.380 nan 0.000 0.505 6 I N 1.351 121.883 120.570 -0.063 0.000 2.378 6 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 6 I C 0.330 176.338 176.117 -0.181 0.000 0.992 6 I CA -0.912 60.324 61.300 -0.107 0.000 1.154 6 I CB 1.694 39.645 38.000 -0.082 0.000 1.315 6 I HN 0.318 nan 8.210 nan 0.000 0.448 7 A N 6.894 129.532 122.820 -0.303 0.000 2.331 7 A HA 0.716 5.036 4.320 -0.000 0.000 0.283 7 A C -0.909 176.422 177.584 -0.421 0.000 1.142 7 A CA -0.320 51.405 52.037 -0.519 0.000 0.812 7 A CB 0.818 19.128 19.000 -1.150 0.000 1.074 7 A HN 0.615 nan 8.150 nan 0.000 0.497 8 L N 3.348 124.377 121.223 -0.323 0.000 2.372 8 L HA 0.671 5.011 4.340 -0.000 0.000 0.274 8 L C -1.369 175.408 176.870 -0.156 0.000 0.988 8 L CA -0.186 54.525 54.840 -0.216 0.000 0.833 8 L CB 1.304 43.291 42.059 -0.120 0.000 1.236 8 L HN 0.545 nan 8.230 nan 0.000 0.410 9 I N 8.152 128.634 120.570 -0.147 0.000 2.359 9 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 9 I C -2.074 174.019 176.117 -0.040 0.000 1.018 9 I CA -1.585 59.677 61.300 -0.064 0.000 1.173 9 I CB 1.548 39.517 38.000 -0.052 0.000 1.326 9 I HN 0.488 nan 8.210 nan 0.000 0.462 10 P HA 0.284 nan 4.420 nan 0.000 0.282 10 P C -0.492 176.801 177.300 -0.013 0.000 1.262 10 P CA -0.333 62.764 63.100 -0.005 0.000 0.773 10 P CB 1.591 33.292 31.700 0.002 0.000 0.879 11 A N 2.415 125.231 122.820 -0.007 0.000 2.958 11 A HA 0.589 4.909 4.320 -0.000 0.000 0.214 11 A C 0.278 177.854 177.584 -0.013 0.000 0.902 11 A CA -0.211 51.808 52.037 -0.030 0.000 1.136 11 A CB -0.128 18.846 19.000 -0.044 0.000 1.250 11 A HN 0.576 nan 8.150 nan 0.000 0.497 12 A N -0.273 122.551 122.820 0.007 0.000 2.378 12 A HA 0.993 5.313 4.320 -0.000 0.000 0.293 12 A C 0.899 178.491 177.584 0.014 0.000 1.250 12 A CA 0.016 52.069 52.037 0.027 0.000 0.915 12 A CB 0.309 19.332 19.000 0.040 0.000 1.402 12 A HN 2.343 nan 8.150 nan 0.000 0.502 24 K N 1.276 121.645 120.400 -0.052 0.000 2.545 24 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 24 K C 1.210 177.756 176.600 -0.089 0.000 0.948 24 K CA -0.076 56.171 56.287 -0.067 0.000 0.827 24 K CB 1.808 34.298 32.500 -0.017 0.000 1.128 24 K HN 0.468 nan 8.250 nan 0.000 0.429 25 Q N 3.350 123.030 119.800 -0.200 0.000 2.352 25 Q HA 0.031 4.370 4.340 -0.000 0.000 0.212 25 Q C 0.058 176.008 176.000 -0.082 0.000 0.888 25 Q CA 0.446 56.138 55.803 -0.185 0.000 0.934 25 Q CB 0.244 28.798 28.738 -0.307 0.000 1.093 25 Q HN 0.756 nan 8.270 nan 0.000 0.523 26 Y N 1.146 121.462 120.300 0.025 0.000 2.461 26 Y HA 0.215 4.765 4.550 -0.000 0.000 0.277 26 Y C 0.651 176.516 175.900 -0.058 0.000 1.182 26 Y CA -0.896 57.187 58.100 -0.028 0.000 1.276 26 Y CB 0.940 39.295 38.460 -0.175 0.000 1.087 26 Y HN -0.141 nan 8.280 nan 0.000 0.519 27 V N 1.759 121.737 119.914 0.107 0.000 2.788 27 V HA -0.144 3.976 4.120 -0.000 0.000 0.307 27 V C 0.660 176.809 176.094 0.091 0.000 1.069 27 V CA 0.288 62.629 62.300 0.067 0.000 1.173 27 V CB 0.663 32.514 31.823 0.047 0.000 0.925 27 V HN 0.234 nan 8.190 nan 0.000 0.492 28 E N 4.763 125.002 120.200 0.064 0.000 1.998 28 E HA 0.358 4.708 4.350 -0.000 0.000 0.257 28 E C -0.858 175.797 176.600 0.091 0.000 1.038 28 E CA -0.227 56.224 56.400 0.085 0.000 0.869 28 E CB 0.467 30.196 29.700 0.048 0.000 1.135 28 E HN 0.539 nan 8.360 nan 0.000 0.430 29 I N 2.586 123.230 120.570 0.123 0.000 2.382 29 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 29 I C 0.954 177.167 176.117 0.160 0.000 1.007 29 I CA -0.219 61.139 61.300 0.096 0.000 1.142 29 I CB 1.488 39.510 38.000 0.036 0.000 1.289 29 I HN 0.596 nan 8.210 nan 0.000 0.453 30 G N 4.812 113.691 108.800 0.131 0.000 2.578 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 30 G C 0.540 175.525 174.900 0.141 0.000 1.176 30 G CA 0.216 45.413 45.100 0.163 0.000 0.968 30 G HN 0.720 nan 8.290 nan 0.000 0.583 31 S N -0.335 115.448 115.700 0.139 0.000 2.511 31 S HA 0.653 5.123 4.470 -0.000 0.000 0.214 31 S C 0.935 175.584 174.600 0.082 0.000 0.997 31 S CA 1.796 60.045 58.200 0.082 0.000 0.908 31 S CB 0.135 63.362 63.200 0.046 0.000 0.803 31 S HN 1.997 nan 8.310 nan 0.000 0.504 32 K N 1.202 121.662 120.400 0.100 0.000 2.378 32 K HA 0.736 5.056 4.320 -0.000 0.000 0.244 32 K C 0.158 176.894 176.600 0.227 0.000 1.039 32 K CA -0.308 56.042 56.287 0.105 0.000 0.863 32 K CB 0.058 32.537 32.500 -0.035 0.000 1.326 32 K HN 0.416 nan 8.250 nan 0.000 0.460 33 T N -2.005 112.706 114.554 0.262 0.000 2.726 33 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 33 T C 1.360 176.271 174.700 0.351 0.000 1.013 33 T CA 0.122 62.400 62.100 0.296 0.000 0.996 33 T CB 0.885 69.981 68.868 0.379 0.000 1.016 33 T HN 0.373 nan 8.240 nan 0.000 0.529 34 V N 0.896 120.961 119.914 0.252 0.000 2.343 34 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 34 V C 2.526 178.736 176.094 0.193 0.000 1.051 34 V CA 1.774 64.187 62.300 0.189 0.000 1.036 34 V CB -1.014 30.862 31.823 0.089 0.000 0.654 34 V HN 0.799 nan 8.190 nan 0.000 0.451 35 L N 0.376 121.708 121.223 0.183 0.000 2.017 35 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 35 L C 2.350 179.291 176.870 0.118 0.000 1.073 35 L CA 2.038 56.964 54.840 0.144 0.000 0.745 35 L CB -0.762 41.401 42.059 0.174 0.000 0.894 35 L HN 0.367 nan 8.230 nan 0.000 0.432 36 E N -1.564 118.749 120.200 0.187 0.000 2.204 36 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 36 E C 1.943 178.602 176.600 0.098 0.000 0.990 36 E CA 1.347 57.838 56.400 0.151 0.000 0.821 36 E CB -0.127 29.747 29.700 0.291 0.000 0.750 36 E HN 0.662 nan 8.360 nan 0.000 0.477 37 H N -0.997 118.138 119.070 0.109 0.000 2.436 37 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 37 H C 1.996 177.338 175.328 0.023 0.000 1.048 37 H CA 0.831 56.928 56.048 0.081 0.000 1.353 37 H CB 0.336 30.138 29.762 0.067 0.000 1.414 37 H HN -0.048 nan 8.280 nan 0.000 0.536 38 V N 0.662 120.663 119.914 0.147 0.000 2.307 38 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 38 V C 2.268 178.381 176.094 0.031 0.000 1.045 38 V CA 1.545 63.898 62.300 0.087 0.000 1.024 38 V CB -0.503 31.414 31.823 0.157 0.000 0.651 38 V HN 0.387 nan 8.190 nan 0.000 0.449 39 L N 0.511 121.669 121.223 -0.108 0.000 2.127 39 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 39 L C 2.619 179.374 176.870 -0.192 0.000 1.089 39 L CA 1.651 56.302 54.840 -0.315 0.000 0.757 39 L CB -1.168 40.294 42.059 -0.994 0.000 0.899 39 L HN 0.489 nan 8.230 nan 0.000 0.434 40 G N 0.381 109.151 108.800 -0.049 0.000 2.432 40 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 40 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 40 G C 1.580 176.499 174.900 0.031 0.000 1.135 40 G CA 0.570 45.739 45.100 0.114 0.000 0.767 40 G HN 0.301 nan 8.290 nan 0.000 0.550 41 I N -0.303 120.218 120.570 -0.081 0.000 2.179 41 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 41 I C 2.383 178.332 176.117 -0.279 0.000 1.088 41 I CA 0.901 62.065 61.300 -0.228 0.000 1.357 41 I CB -0.259 37.475 38.000 -0.443 0.000 1.051 41 I HN 0.058 nan 8.210 nan 0.000 0.409 42 F N 0.937 120.849 119.950 -0.064 0.000 2.163 42 F HA -0.129 4.398 4.527 0.000 0.000 0.297 42 F C 2.600 178.401 175.800 0.003 0.000 1.094 42 F CA 1.076 59.038 58.000 -0.063 0.000 1.290 42 F CB -0.627 38.298 39.000 -0.125 0.000 1.017 42 F HN 0.004 nan 8.300 nan 0.000 0.483 43 E N 0.449 120.751 120.200 0.171 0.000 2.209 43 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 43 E C 2.047 178.717 176.600 0.116 0.000 0.993 43 E CA 1.253 57.741 56.400 0.146 0.000 0.819 43 E CB -0.374 29.442 29.700 0.192 0.000 0.745 43 E HN 0.517 nan 8.360 nan 0.000 0.477 44 R N 0.127 120.684 120.500 0.094 0.000 2.334 44 R HA 0.057 4.397 4.340 -0.000 0.000 0.216 44 R C 0.213 176.542 176.300 0.048 0.000 0.905 44 R CA -0.023 56.112 56.100 0.058 0.000 1.064 44 R CB -0.147 30.174 30.300 0.035 0.000 1.046 44 R HN -0.012 nan 8.270 nan 0.000 0.508 45 H N 1.536 120.607 119.070 0.001 0.000 2.761 45 H HA 0.141 4.697 4.556 -0.000 0.000 0.284 45 H C 0.406 175.744 175.328 0.016 0.000 1.105 45 H CA -0.031 56.014 56.048 -0.004 0.000 1.352 45 H CB 1.178 30.931 29.762 -0.014 0.000 1.423 45 H HN 0.191 nan 8.280 nan 0.000 0.464 46 E N 3.253 123.425 120.200 -0.047 0.000 2.187 46 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 46 E C 1.529 178.167 176.600 0.065 0.000 1.004 46 E CA 1.230 57.630 56.400 0.000 0.000 0.813 46 E CB 0.074 29.745 29.700 -0.048 0.000 0.736 46 E HN 0.751 nan 8.360 nan 0.000 0.468 47 A N 0.829 123.735 122.820 0.144 0.000 2.208 47 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 47 A C 0.954 178.621 177.584 0.139 0.000 1.161 47 A CA 0.093 52.221 52.037 0.152 0.000 0.782 47 A CB 0.375 19.482 19.000 0.178 0.000 0.816 47 A HN -0.015 nan 8.150 nan 0.000 0.477 48 V N 1.237 121.251 119.914 0.165 0.000 2.465 48 V HA 0.117 4.237 4.120 -0.000 0.000 0.279 48 V C 0.313 176.444 176.094 0.063 0.000 1.045 48 V CA -0.270 62.092 62.300 0.104 0.000 0.938 48 V CB 1.396 33.308 31.823 0.148 0.000 0.986 48 V HN 0.452 nan 8.190 nan 0.000 0.467 49 D N 3.189 123.604 120.400 0.025 0.000 2.346 49 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 49 D C 0.022 176.320 176.300 -0.004 0.000 1.001 49 D CA 0.643 54.651 54.000 0.014 0.000 0.871 49 D CB 1.293 42.097 40.800 0.007 0.000 0.943 49 D HN 0.318 nan 8.370 nan 0.000 0.518 50 L N -0.527 120.678 121.223 -0.030 0.000 2.789 50 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 50 L C -1.834 174.957 176.870 -0.131 0.000 0.966 50 L CA -0.186 54.616 54.840 -0.063 0.000 0.916 50 L CB 2.264 44.284 42.059 -0.065 0.000 1.475 50 L HN -0.316 nan 8.230 nan 0.000 0.418 51 T N 2.647 117.105 114.554 -0.160 0.000 2.848 51 T HA 0.801 5.150 4.350 -0.000 0.000 0.285 51 T C -1.208 173.316 174.700 -0.295 0.000 0.995 51 T CA -0.451 61.499 62.100 -0.250 0.000 0.970 51 T CB 1.782 70.520 68.868 -0.216 0.000 0.976 51 T HN 0.460 nan 8.240 nan 0.000 0.441 52 V N 3.120 122.812 119.914 -0.369 0.000 2.823 52 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 52 V C -0.684 175.196 176.094 -0.356 0.000 1.072 52 V CA -0.744 61.266 62.300 -0.483 0.000 0.937 52 V CB 2.256 33.669 31.823 -0.683 0.000 1.013 52 V HN 0.712 nan 8.190 nan 0.000 0.430 53 V N 3.951 123.677 119.914 -0.314 0.000 2.577 53 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 53 V C -0.607 175.436 176.094 -0.085 0.000 1.042 53 V CA -0.618 61.586 62.300 -0.160 0.000 0.872 53 V CB 2.067 33.828 31.823 -0.104 0.000 0.998 53 V HN 0.592 nan 8.190 nan 0.000 0.423 54 V N 5.585 125.493 119.914 -0.009 0.000 2.417 54 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 54 V C -0.035 176.106 176.094 0.078 0.000 1.024 54 V CA -0.487 61.864 62.300 0.085 0.000 0.861 54 V CB 1.704 33.598 31.823 0.118 0.000 0.985 54 V HN 0.785 nan 8.190 nan 0.000 0.436 55 V N 1.695 121.673 119.914 0.107 0.000 3.126 55 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 55 V C 0.107 176.262 176.094 0.101 0.000 1.138 55 V CA -0.714 61.648 62.300 0.104 0.000 1.034 55 V CB 2.032 33.937 31.823 0.135 0.000 1.075 55 V HN 0.817 nan 8.190 nan 0.000 0.442 56 S N 1.327 117.084 115.700 0.095 0.000 2.592 56 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 56 S C -1.347 173.304 174.600 0.084 0.000 1.326 56 S CA -0.715 57.534 58.200 0.081 0.000 1.024 56 S CB 1.005 64.249 63.200 0.073 0.000 0.921 56 S HN 0.836 nan 8.310 nan 0.000 0.527 57 P HA 0.049 nan 4.420 nan 0.000 0.239 57 P C -0.064 177.271 177.300 0.060 0.000 1.184 57 P CA 0.785 63.921 63.100 0.061 0.000 0.760 57 P CB -0.169 31.558 31.700 0.045 0.000 0.884 58 E N -0.904 119.336 120.200 0.067 0.000 2.548 58 E HA 0.045 4.395 4.350 -0.000 0.000 0.206 58 E C 0.163 176.816 176.600 0.088 0.000 1.005 58 E CA -0.245 56.195 56.400 0.066 0.000 0.951 58 E CB 0.044 29.779 29.700 0.059 0.000 1.035 58 E HN 0.057 nan 8.360 nan 0.000 0.470 59 D N 1.010 121.474 120.400 0.107 0.000 2.344 59 D HA 0.024 4.664 4.640 -0.000 0.000 0.253 59 D C 0.591 176.961 176.300 0.117 0.000 1.255 59 D CA 0.304 54.393 54.000 0.149 0.000 0.894 59 D CB 1.157 42.075 40.800 0.197 0.000 1.067 59 D HN -0.059 nan 8.370 nan 0.000 0.492 60 T N 3.371 117.992 114.554 0.112 0.000 2.668 60 T HA -0.153 4.197 4.350 -0.000 0.000 0.262 60 T C 1.619 176.360 174.700 0.068 0.000 1.045 60 T CA 0.517 62.666 62.100 0.082 0.000 1.152 60 T CB -0.407 68.512 68.868 0.085 0.000 0.864 60 T HN 0.465 nan 8.240 nan 0.000 0.419 61 F N 2.174 122.062 119.950 -0.104 0.000 2.307 61 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 61 F C 2.307 178.002 175.800 -0.175 0.000 1.076 61 F CA 0.470 58.333 58.000 -0.229 0.000 1.383 61 F CB -0.456 38.213 39.000 -0.552 0.000 1.055 61 F HN 0.139 nan 8.300 nan 0.000 0.526 62 A N -0.456 122.333 122.820 -0.051 0.000 2.067 62 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 62 A C 1.967 179.494 177.584 -0.095 0.000 1.158 62 A CA 1.635 53.659 52.037 -0.021 0.000 0.661 62 A CB -0.699 18.393 19.000 0.153 0.000 0.801 62 A HN 0.374 nan 8.150 nan 0.000 0.452 63 D N -0.115 120.225 120.400 -0.099 0.000 2.178 63 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 63 D C 1.746 177.957 176.300 -0.147 0.000 0.974 63 D CA 1.139 55.089 54.000 -0.082 0.000 0.841 63 D CB -0.127 40.644 40.800 -0.048 0.000 0.953 63 D HN 0.473 nan 8.370 nan 0.000 0.478 64 K N 0.249 120.469 120.400 -0.299 0.000 2.217 64 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 64 K C 2.051 178.470 176.600 -0.301 0.000 1.051 64 K CA 0.210 56.288 56.287 -0.348 0.000 0.952 64 K CB 0.349 32.525 32.500 -0.541 0.000 0.736 64 K HN -0.041 nan 8.250 nan 0.000 0.453 65 V N 0.814 120.543 119.914 -0.308 0.000 2.453 65 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 65 V C 2.278 178.411 176.094 0.066 0.000 1.048 65 V CA 1.505 63.769 62.300 -0.062 0.000 1.049 65 V CB -0.356 31.471 31.823 0.007 0.000 0.672 65 V HN 0.285 nan 8.190 nan 0.000 0.457 66 Q N 0.824 120.628 119.800 0.006 0.000 2.084 66 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 66 Q C 2.152 178.169 176.000 0.028 0.000 0.978 66 Q CA 2.605 58.431 55.803 0.038 0.000 0.844 66 Q CB -0.772 27.979 28.738 0.020 0.000 0.898 66 Q HN 0.580 nan 8.270 nan 0.000 0.426 67 T N 0.053 114.594 114.554 -0.021 0.000 2.821 67 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 67 T C 1.642 176.303 174.700 -0.066 0.000 1.046 67 T CA 1.276 63.351 62.100 -0.041 0.000 1.139 67 T CB -0.469 68.361 68.868 -0.062 0.000 0.871 67 T HN 0.470 nan 8.240 nan 0.000 0.454 68 A N 0.469 123.241 122.820 -0.080 0.000 1.968 68 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 68 A C 0.653 178.001 177.584 -0.393 0.000 1.169 68 A CA 0.727 52.628 52.037 -0.226 0.000 0.638 68 A CB -0.274 18.592 19.000 -0.224 0.000 0.812 68 A HN 0.473 nan 8.150 nan 0.000 0.446 69 F N 0.017 119.947 119.950 -0.033 0.000 2.449 69 F HA 0.311 4.838 4.527 -0.000 0.000 0.344 69 F C -1.549 174.237 175.800 -0.023 0.000 1.180 69 F CA -2.087 55.900 58.000 -0.022 0.000 1.209 69 F CB 1.438 40.430 39.000 -0.014 0.000 1.440 69 F HN 0.079 nan 8.300 nan 0.000 0.526 70 P HA -0.220 nan 4.420 nan 0.000 0.216 70 P C 0.966 178.299 177.300 0.056 0.000 1.150 70 P CA 1.574 64.703 63.100 0.047 0.000 0.837 70 P CB 0.376 32.082 31.700 0.010 0.000 0.786 71 Q N -0.624 119.217 119.800 0.068 0.000 2.435 71 Q HA 0.061 4.401 4.340 -0.000 0.000 0.207 71 Q C 0.577 176.597 176.000 0.033 0.000 0.956 71 Q CA 0.086 55.919 55.803 0.050 0.000 0.917 71 Q CB 0.059 28.828 28.738 0.051 0.000 0.997 71 Q HN 0.130 nan 8.270 nan 0.000 0.497 72 V N 1.363 121.306 119.914 0.049 0.000 2.649 72 V HA 0.111 4.231 4.120 -0.000 0.000 0.292 72 V C 0.169 176.222 176.094 -0.069 0.000 1.055 72 V CA -0.045 62.238 62.300 -0.027 0.000 1.023 72 V CB 1.335 33.143 31.823 -0.026 0.000 0.992 72 V HN 0.156 nan 8.190 nan 0.000 0.480 73 R N 2.966 123.353 120.500 -0.189 0.000 2.229 73 R HA 0.507 4.847 4.340 -0.000 0.000 0.332 73 R C -1.106 174.978 176.300 -0.360 0.000 0.989 73 R CA -0.398 55.553 56.100 -0.248 0.000 0.842 73 R CB 1.455 31.524 30.300 -0.385 0.000 1.119 73 R HN 0.549 nan 8.270 nan 0.000 0.456 74 V N 4.557 124.392 119.914 -0.132 0.000 2.334 74 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 74 V C -0.387 175.794 176.094 0.146 0.000 1.040 74 V CA -0.786 61.487 62.300 -0.046 0.000 0.866 74 V CB 0.263 32.103 31.823 0.028 0.000 1.019 74 V HN 0.597 nan 8.190 nan 0.000 0.468 75 W N 3.545 124.853 121.300 0.015 0.000 2.469 75 W HA 0.512 5.172 4.660 0.000 0.000 0.320 75 W C 0.600 177.132 176.519 0.021 0.000 1.086 75 W CA -1.734 55.620 57.345 0.015 0.000 1.211 75 W CB 1.155 30.620 29.460 0.009 0.000 1.298 75 W HN 0.440 nan 8.180 nan 0.000 0.525 76 K N 3.093 123.633 120.400 0.233 0.000 3.141 76 K HA 0.082 4.402 4.320 -0.000 0.000 0.248 76 K C 0.436 177.094 176.600 0.097 0.000 1.282 76 K CA 0.010 56.379 56.287 0.137 0.000 1.251 76 K CB -0.333 32.225 32.500 0.097 0.000 1.533 76 K HN 0.360 nan 8.250 nan 0.000 0.409 77 N N -0.267 118.503 118.700 0.116 0.000 2.610 77 N HA 0.039 4.779 4.740 -0.000 0.000 0.307 77 N C 0.066 175.623 175.510 0.080 0.000 1.813 77 N CA -0.467 52.624 53.050 0.069 0.000 0.901 77 N CB 0.993 39.494 38.487 0.024 0.000 1.354 77 N HN 0.105 nan 8.380 nan 0.000 0.491 78 G N -0.503 108.347 108.800 0.082 0.000 2.569 78 G HA2 0.489 4.449 3.960 -0.000 0.000 0.249 78 G HA3 0.489 4.449 3.960 -0.000 0.000 0.249 78 G C 0.433 175.362 174.900 0.049 0.000 1.216 78 G CA -0.061 45.081 45.100 0.069 0.000 0.845 78 G HN 0.308 nan 8.290 nan 0.000 0.568 79 G N -1.048 107.776 108.800 0.040 0.000 2.695 79 G HA2 0.391 4.350 3.960 -0.000 0.000 0.213 79 G HA3 0.391 4.350 3.960 -0.000 0.000 0.213 79 G C 0.590 175.504 174.900 0.025 0.000 1.406 79 G CA -0.196 44.922 45.100 0.029 0.000 1.049 79 G HN 0.538 nan 8.290 nan 0.000 0.573 80 Q N -1.210 118.601 119.800 0.018 0.000 2.392 80 Q HA 0.163 4.503 4.340 -0.000 0.000 0.219 80 Q C 0.722 176.729 176.000 0.011 0.000 0.895 80 Q CA 0.646 56.458 55.803 0.015 0.000 0.929 80 Q CB 0.695 29.440 28.738 0.012 0.000 1.077 80 Q HN 0.587 nan 8.270 nan 0.000 0.532 81 T N -3.055 111.505 114.554 0.010 0.000 2.912 81 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 81 T C 0.462 175.166 174.700 0.008 0.000 1.030 81 T CA -0.944 61.160 62.100 0.006 0.000 1.020 81 T CB 2.368 71.237 68.868 0.002 0.000 1.056 81 T HN 0.066 nan 8.240 nan 0.000 0.480 82 R N 1.146 121.649 120.500 0.004 0.000 2.117 82 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 82 R C 2.187 178.492 176.300 0.008 0.000 1.143 82 R CA 1.753 57.856 56.100 0.005 0.000 0.968 82 R CB -0.905 29.394 30.300 -0.001 0.000 0.863 82 R HN 0.807 nan 8.270 nan 0.000 0.444 83 A N 0.369 123.192 122.820 0.004 0.000 2.014 83 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 83 A C 1.909 179.497 177.584 0.006 0.000 1.163 83 A CA 1.288 53.326 52.037 0.002 0.000 0.652 83 A CB -0.300 18.696 19.000 -0.006 0.000 0.808 83 A HN 0.563 nan 8.150 nan 0.000 0.449 84 E N -0.656 119.550 120.200 0.009 0.000 2.158 84 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 84 E C 2.137 178.753 176.600 0.027 0.000 0.982 84 E CA 1.346 57.753 56.400 0.013 0.000 0.823 84 E CB -0.001 29.706 29.700 0.011 0.000 0.766 84 E HN 0.755 nan 8.360 nan 0.000 0.468 85 T N -2.063 112.510 114.554 0.031 0.000 2.896 85 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 85 T C 1.928 176.662 174.700 0.057 0.000 1.050 85 T CA 0.857 62.985 62.100 0.047 0.000 1.140 85 T CB -0.178 68.717 68.868 0.044 0.000 0.877 85 T HN -0.027 nan 8.240 nan 0.000 0.457 86 V N 1.508 121.448 119.914 0.043 0.000 2.358 86 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 86 V C 2.978 179.111 176.094 0.064 0.000 1.047 86 V CA 2.024 64.353 62.300 0.048 0.000 1.035 86 V CB -0.793 31.052 31.823 0.036 0.000 0.658 86 V HN 0.465 nan 8.190 nan 0.000 0.452 87 R N 0.286 120.815 120.500 0.048 0.000 2.105 87 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 87 R C 2.170 178.522 176.300 0.087 0.000 1.135 87 R CA 1.905 58.035 56.100 0.050 0.000 0.967 87 R CB -0.205 30.102 30.300 0.012 0.000 0.861 87 R HN 0.509 nan 8.270 nan 0.000 0.442 88 N N -0.505 118.245 118.700 0.083 0.000 2.216 88 N HA -0.066 4.673 4.740 -0.000 0.000 0.183 88 N C 1.547 177.145 175.510 0.146 0.000 1.017 88 N CA 1.390 54.496 53.050 0.094 0.000 0.861 88 N CB -0.466 38.067 38.487 0.077 0.000 0.986 88 N HN 0.375 nan 8.380 nan 0.000 0.428 89 G N 0.488 109.395 108.800 0.180 0.000 2.414 89 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 89 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 89 G C 1.676 176.728 174.900 0.254 0.000 1.188 89 G CA 0.599 45.862 45.100 0.272 0.000 0.783 89 G HN 0.170 nan 8.290 nan 0.000 0.537 90 V N 1.593 121.609 119.914 0.170 0.000 2.407 90 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 90 V C 3.315 179.503 176.094 0.156 0.000 1.055 90 V CA 2.046 64.440 62.300 0.158 0.000 1.049 90 V CB -0.706 31.210 31.823 0.155 0.000 0.662 90 V HN 0.476 nan 8.190 nan 0.000 0.455 91 A N -0.477 122.450 122.820 0.179 0.000 1.898 91 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 91 A C 2.340 179.944 177.584 0.033 0.000 1.181 91 A CA 2.096 54.203 52.037 0.115 0.000 0.620 91 A CB -0.445 18.656 19.000 0.169 0.000 0.819 91 A HN 0.512 nan 8.150 nan 0.000 0.442 92 K N -0.387 120.047 120.400 0.057 0.000 2.057 92 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 92 K C 1.870 178.502 176.600 0.054 0.000 1.050 92 K CA 1.149 57.400 56.287 -0.060 0.000 0.935 92 K CB -0.300 32.015 32.500 -0.308 0.000 0.715 92 K HN 0.458 nan 8.250 nan 0.000 0.439 93 L N 0.688 122.065 121.223 0.257 0.000 2.042 93 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 93 L C 2.255 179.184 176.870 0.099 0.000 1.076 93 L CA 0.657 55.653 54.840 0.260 0.000 0.749 93 L CB -0.321 41.857 42.059 0.199 0.000 0.893 93 L HN 0.215 nan 8.230 nan 0.000 0.432 94 L N -0.521 120.717 121.223 0.025 0.000 2.072 94 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 94 L C 2.731 179.570 176.870 -0.051 0.000 1.079 94 L CA 1.460 56.275 54.840 -0.042 0.000 0.752 94 L CB -0.972 41.001 42.059 -0.142 0.000 0.906 94 L HN 0.120 nan 8.230 nan 0.000 0.436 95 E N -1.399 118.765 120.200 -0.060 0.000 2.077 95 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 95 E C 2.249 178.818 176.600 -0.051 0.000 0.989 95 E CA 1.427 57.788 56.400 -0.065 0.000 0.800 95 E CB -0.321 29.331 29.700 -0.079 0.000 0.746 95 E HN 0.543 nan 8.360 nan 0.000 0.452 96 T N -2.290 112.240 114.554 -0.039 0.000 3.023 96 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 96 T C 1.359 176.065 174.700 0.011 0.000 1.093 96 T CA 1.481 63.567 62.100 -0.022 0.000 1.129 96 T CB -0.195 68.667 68.868 -0.010 0.000 0.899 96 T HN 0.620 nan 8.240 nan 0.000 0.491 97 G N 0.368 109.179 108.800 0.018 0.000 2.176 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 97 G C 0.892 175.815 174.900 0.038 0.000 0.986 97 G CA 0.390 45.501 45.100 0.020 0.000 0.643 97 G HN 0.514 nan 8.290 nan 0.000 0.522 98 L N 0.152 121.417 121.223 0.070 0.000 2.141 98 L HA 0.398 4.738 4.340 -0.000 0.000 0.209 98 L C 1.750 178.652 176.870 0.052 0.000 1.094 98 L CA 1.430 56.318 54.840 0.080 0.000 0.763 98 L CB -0.212 41.934 42.059 0.146 0.000 0.908 98 L HN 0.590 nan 8.230 nan 0.000 0.437 99 A N -0.754 122.094 122.820 0.047 0.000 2.374 99 A HA 0.777 5.097 4.320 -0.000 0.000 0.317 99 A C -0.503 177.090 177.584 0.015 0.000 1.094 99 A CA -0.331 51.723 52.037 0.028 0.000 0.765 99 A CB 1.186 20.205 19.000 0.031 0.000 1.268 99 A HN 0.072 nan 8.150 nan 0.000 0.438 100 A N 0.168 122.995 122.820 0.011 0.000 2.256 100 A HA 0.594 4.914 4.320 -0.000 0.000 0.318 100 A C 0.838 178.425 177.584 0.006 0.000 1.103 100 A CA -0.353 51.687 52.037 0.005 0.000 0.860 100 A CB 0.211 19.215 19.000 0.007 0.000 1.182 100 A HN 0.859 nan 8.150 nan 0.000 0.501 101 E N 0.014 120.215 120.200 0.002 0.000 2.130 101 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 101 E C 1.495 178.109 176.600 0.022 0.000 0.998 101 E CA 2.101 58.506 56.400 0.009 0.000 0.806 101 E CB -0.313 29.392 29.700 0.007 0.000 0.738 101 E HN 0.853 nan 8.360 nan 0.000 0.459 102 T N -1.062 113.504 114.554 0.020 0.000 3.122 102 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 102 T C 0.380 175.093 174.700 0.022 0.000 1.067 102 T CA -0.384 61.730 62.100 0.024 0.000 0.966 102 T CB 0.226 69.105 68.868 0.018 0.000 1.002 102 T HN -0.178 nan 8.240 nan 0.000 0.542 103 D N 2.737 123.149 120.400 0.020 0.000 2.344 103 D HA 0.249 4.889 4.640 -0.000 0.000 0.244 103 D C -0.075 176.236 176.300 0.018 0.000 1.134 103 D CA -0.159 53.850 54.000 0.015 0.000 0.930 103 D CB 0.567 41.374 40.800 0.012 0.000 1.175 103 D HN 0.158 nan 8.370 nan 0.000 0.437 104 N N 0.784 119.488 118.700 0.006 0.000 2.479 104 N HA 0.357 5.096 4.740 -0.000 0.000 0.285 104 N C -0.356 175.148 175.510 -0.010 0.000 1.075 104 N CA -0.250 52.800 53.050 -0.001 0.000 0.967 104 N CB 1.385 39.858 38.487 -0.023 0.000 1.137 104 N HN 0.276 nan 8.380 nan 0.000 0.472 105 I N 2.370 122.942 120.570 0.003 0.000 2.389 105 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 105 I C -0.680 175.417 176.117 -0.032 0.000 0.999 105 I CA -0.794 60.499 61.300 -0.012 0.000 1.129 105 I CB 1.338 39.356 38.000 0.029 0.000 1.288 105 I HN 0.125 nan 8.210 nan 0.000 0.444 106 L N 8.022 129.200 121.223 -0.074 0.000 2.288 106 L HA 0.300 4.640 4.340 -0.000 0.000 0.283 106 L C -0.133 176.700 176.870 -0.062 0.000 1.072 106 L CA -0.233 54.562 54.840 -0.074 0.000 0.862 106 L CB 0.839 42.847 42.059 -0.085 0.000 1.245 106 L HN 0.256 nan 8.230 nan 0.000 0.432 107 V N 2.472 122.390 119.914 0.006 0.000 2.455 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.273 107 V C -0.208 175.941 176.094 0.092 0.000 1.045 107 V CA -0.489 61.828 62.300 0.028 0.000 0.976 107 V CB 0.706 32.561 31.823 0.053 0.000 0.993 107 V HN 0.647 nan 8.190 nan 0.000 0.475 108 H N 2.528 121.575 119.070 -0.039 0.000 2.690 108 H HA 0.434 4.990 4.556 -0.000 0.000 0.368 108 H C -0.584 174.757 175.328 0.022 0.000 1.150 108 H CA -0.765 55.298 56.048 0.025 0.000 1.174 108 H CB 1.517 31.350 29.762 0.117 0.000 1.684 108 H HN 0.639 nan 8.280 nan 0.000 0.538 109 D N 2.861 122.987 120.400 -0.458 0.000 2.425 109 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 109 D C 0.796 177.028 176.300 -0.113 0.000 1.147 109 D CA 0.589 54.433 54.000 -0.259 0.000 0.879 109 D CB 1.451 42.083 40.800 -0.281 0.000 1.179 109 D HN 0.744 nan 8.370 nan 0.000 0.456 110 A N 2.912 125.715 122.820 -0.029 0.000 1.972 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 110 A C 1.796 179.391 177.584 0.018 0.000 1.169 110 A CA 1.794 53.841 52.037 0.017 0.000 0.635 110 A CB -0.122 18.858 19.000 -0.034 0.000 0.810 110 A HN 0.569 nan 8.150 nan 0.000 0.446 111 A N -0.892 121.915 122.820 -0.022 0.000 2.275 111 A HA 0.209 4.529 4.320 -0.000 0.000 0.212 111 A C 1.090 178.669 177.584 -0.008 0.000 1.201 111 A CA -0.344 51.684 52.037 -0.014 0.000 0.843 111 A CB -0.088 18.893 19.000 -0.031 0.000 0.873 111 A HN 0.414 nan 8.150 nan 0.000 0.492 112 R N 0.610 121.100 120.500 -0.016 0.000 3.235 112 R HA 0.151 4.491 4.340 -0.000 0.000 0.232 112 R C 0.384 176.772 176.300 0.146 0.000 1.475 112 R CA 0.045 56.153 56.100 0.014 0.000 1.405 112 R CB -0.283 29.950 30.300 -0.111 0.000 1.266 112 R HN 0.615 nan 8.270 nan 0.000 0.650 113 C N -1.771 117.573 119.300 0.073 0.000 2.625 113 C HA 0.266 4.726 4.460 -0.000 0.000 0.285 113 C C 1.154 176.151 174.990 0.012 0.000 1.279 113 C CA -0.766 58.290 59.018 0.063 0.000 1.698 113 C CB -1.256 26.511 27.740 0.046 0.000 1.821 113 C HN 0.680 nan 8.230 nan 0.000 0.600 114 C N 0.289 119.594 119.300 0.009 0.000 3.255 114 C HA 0.365 4.825 4.460 -0.000 0.000 0.282 114 C C 0.554 175.534 174.990 -0.015 0.000 1.441 114 C CA -0.539 58.467 59.018 -0.020 0.000 1.785 114 C CB -1.657 26.061 27.740 -0.036 0.000 2.583 114 C HN 0.712 nan 8.230 nan 0.000 0.615 115 L N 4.579 125.801 121.223 -0.001 0.000 2.700 115 L HA 0.186 4.526 4.340 -0.000 0.000 0.276 115 L C -2.317 174.513 176.870 -0.066 0.000 1.200 115 L CA -0.253 54.575 54.840 -0.021 0.000 0.951 115 L CB -0.143 41.884 42.059 -0.053 0.000 1.226 115 L HN 0.057 nan 8.230 nan 0.000 0.489 116 P HA 0.095 nan 4.420 nan 0.000 0.271 116 P C 0.533 177.810 177.300 -0.039 0.000 1.220 116 P CA 0.005 63.086 63.100 -0.033 0.000 0.768 116 P CB 0.919 32.611 31.700 -0.014 0.000 0.848 117 S N 1.958 117.645 115.700 -0.021 0.000 2.440 117 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 117 S C 1.633 176.299 174.600 0.110 0.000 1.010 117 S CA 1.350 59.579 58.200 0.050 0.000 0.972 117 S CB -0.712 62.545 63.200 0.095 0.000 0.774 117 S HN 0.542 nan 8.310 nan 0.000 0.501 118 E N 0.824 121.054 120.200 0.050 0.000 2.152 118 E HA 0.098 4.448 4.350 -0.000 0.000 0.192 118 E C 2.106 178.727 176.600 0.036 0.000 0.983 118 E CA 0.759 57.188 56.400 0.048 0.000 0.818 118 E CB -0.365 29.349 29.700 0.022 0.000 0.758 118 E HN 0.732 nan 8.360 nan 0.000 0.467 119 A N 0.644 123.472 122.820 0.013 0.000 1.970 119 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 119 A C 2.031 179.604 177.584 -0.018 0.000 1.170 119 A CA 0.728 52.768 52.037 0.005 0.000 0.645 119 A CB -0.395 18.609 19.000 0.007 0.000 0.816 119 A HN 0.355 nan 8.150 nan 0.000 0.447 120 L N -0.309 120.876 121.223 -0.064 0.000 2.141 120 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 120 L C 2.420 179.211 176.870 -0.133 0.000 1.094 120 L CA 2.055 56.796 54.840 -0.165 0.000 0.763 120 L CB -0.657 41.176 42.059 -0.376 0.000 0.908 120 L HN 0.289 nan 8.230 nan 0.000 0.437 121 A N -0.593 122.238 122.820 0.018 0.000 1.929 121 A HA -0.108 4.211 4.320 -0.000 0.000 0.216 121 A C 2.443 180.056 177.584 0.049 0.000 1.176 121 A CA 1.137 53.248 52.037 0.124 0.000 0.628 121 A CB -0.455 18.657 19.000 0.187 0.000 0.816 121 A HN 0.447 nan 8.150 nan 0.000 0.444 122 R N -1.068 119.448 120.500 0.027 0.000 2.073 122 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 122 R C 2.153 178.451 176.300 -0.003 0.000 1.134 122 R CA 1.606 57.715 56.100 0.015 0.000 0.952 122 R CB -0.614 29.697 30.300 0.017 0.000 0.850 122 R HN 0.505 nan 8.270 nan 0.000 0.433 123 L N 1.195 122.408 121.223 -0.018 0.000 2.012 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 123 L C 2.067 178.911 176.870 -0.044 0.000 1.073 123 L CA 1.716 56.532 54.840 -0.040 0.000 0.748 123 L CB -0.308 41.722 42.059 -0.049 0.000 0.891 123 L HN 0.143 nan 8.230 nan 0.000 0.431 124 I N -0.625 119.926 120.570 -0.032 0.000 2.179 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 124 I C 2.500 178.613 176.117 -0.007 0.000 1.088 124 I CA 1.468 62.756 61.300 -0.020 0.000 1.357 124 I CB -0.302 37.699 38.000 0.002 0.000 1.051 124 I HN 0.355 nan 8.210 nan 0.000 0.409 125 E N 0.965 121.168 120.200 0.006 0.000 2.106 125 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 125 E C 2.049 178.646 176.600 -0.004 0.000 0.984 125 E CA 1.623 58.027 56.400 0.007 0.000 0.806 125 E CB 0.023 29.732 29.700 0.016 0.000 0.750 125 E HN 0.508 nan 8.360 nan 0.000 0.458 126 Q N -1.478 118.314 119.800 -0.013 0.000 2.373 126 Q HA 0.315 4.655 4.340 -0.000 0.000 0.210 126 Q C 1.380 177.360 176.000 -0.034 0.000 0.913 126 Q CA 0.731 56.523 55.803 -0.019 0.000 0.911 126 Q CB 0.654 29.382 28.738 -0.017 0.000 1.040 126 Q HN 0.279 nan 8.270 nan 0.000 0.521 127 A N 0.145 122.935 122.820 -0.050 0.000 2.431 127 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 127 A C 1.826 179.370 177.584 -0.067 0.000 1.230 127 A CA 0.490 52.483 52.037 -0.073 0.000 0.928 127 A CB 0.008 18.935 19.000 -0.121 0.000 1.006 127 A HN 0.346 nan 8.150 nan 0.000 0.520 128 G N 0.433 109.205 108.800 -0.046 0.000 2.408 128 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 128 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 128 G C 1.004 175.893 174.900 -0.019 0.000 1.150 128 G CA 0.822 45.902 45.100 -0.034 0.000 0.776 128 G HN 0.483 nan 8.290 nan 0.000 0.542 129 N N 0.739 119.431 118.700 -0.013 0.000 2.214 129 N HA 0.279 5.019 4.740 -0.000 0.000 0.214 129 N C 0.154 175.662 175.510 -0.003 0.000 1.132 129 N CA 0.073 53.120 53.050 -0.005 0.000 0.856 129 N CB 1.063 39.549 38.487 -0.001 0.000 1.020 129 N HN 0.268 nan 8.380 nan 0.000 0.509 130 A N 0.193 123.008 122.820 -0.008 0.000 2.274 130 A HA 0.648 4.968 4.320 -0.000 0.000 0.309 130 A C 1.203 178.795 177.584 0.014 0.000 1.226 130 A CA -0.433 51.603 52.037 -0.001 0.000 0.853 130 A CB 0.879 19.873 19.000 -0.010 0.000 1.146 130 A HN 0.176 nan 8.150 nan 0.000 0.518 131 A N 1.824 124.659 122.820 0.025 0.000 2.070 131 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 131 A C 1.629 179.256 177.584 0.072 0.000 1.159 131 A CA 1.606 53.668 52.037 0.042 0.000 0.656 131 A CB -0.208 18.811 19.000 0.031 0.000 0.800 131 A HN 0.867 nan 8.150 nan 0.000 0.453 132 E N -0.423 119.820 120.200 0.072 0.000 2.479 132 E HA 0.329 4.679 4.350 -0.000 0.000 0.193 132 E C 0.990 177.725 176.600 0.225 0.000 1.049 132 E CA 0.632 57.105 56.400 0.122 0.000 0.870 132 E CB -0.790 28.957 29.700 0.077 0.000 0.944 132 E HN 0.885 nan 8.360 nan 0.000 0.492 133 G N -0.005 108.862 108.800 0.110 0.000 2.750 133 G HA2 0.068 4.028 3.960 -0.000 0.000 0.228 133 G HA3 0.068 4.028 3.960 -0.000 0.000 0.228 133 G C 0.079 174.884 174.900 -0.158 0.000 1.367 133 G CA -0.215 44.829 45.100 -0.094 0.000 0.871 133 G HN 0.875 nan 8.290 nan 0.000 0.560 134 G N -1.565 106.985 108.800 -0.418 0.000 2.523 134 G HA2 0.825 4.785 3.960 -0.000 0.000 0.291 134 G HA3 0.825 4.785 3.960 -0.000 0.000 0.291 134 G C -0.743 173.982 174.900 -0.292 0.000 1.450 134 G CA 0.154 45.106 45.100 -0.247 0.000 0.790 134 G HN 2.165 nan 8.290 nan 0.000 0.496 135 I N -2.004 118.473 120.570 -0.155 0.000 2.969 135 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 135 I C -0.836 175.248 176.117 -0.056 0.000 1.149 135 I CA -1.387 59.853 61.300 -0.099 0.000 1.008 135 I CB 2.154 40.134 38.000 -0.033 0.000 1.232 135 I HN 0.440 nan 8.210 nan 0.000 0.435 136 L N 3.784 125.001 121.223 -0.009 0.000 2.417 136 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 136 L C 0.289 177.205 176.870 0.077 0.000 1.158 136 L CA -0.160 54.701 54.840 0.035 0.000 0.819 136 L CB 1.270 43.359 42.059 0.051 0.000 1.112 136 L HN 0.934 nan 8.230 nan 0.000 0.458 137 A N 1.982 124.900 122.820 0.163 0.000 2.608 137 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 137 A C -1.239 176.608 177.584 0.439 0.000 1.066 137 A CA -0.521 51.688 52.037 0.287 0.000 0.676 137 A CB 1.816 20.985 19.000 0.282 0.000 1.277 137 A HN 0.507 nan 8.150 nan 0.000 0.413 138 V N -1.360 118.748 119.914 0.323 0.000 2.656 138 V HA 0.837 4.957 4.120 -0.000 0.000 0.307 138 V C -3.066 172.923 176.094 -0.175 0.000 1.051 138 V CA -2.636 59.705 62.300 0.068 0.000 0.893 138 V CB 1.495 33.320 31.823 0.004 0.000 0.999 138 V HN 0.641 nan 8.190 nan 0.000 0.426 139 P HA 0.147 nan 4.420 nan 0.000 0.268 139 P C -0.108 176.963 177.300 -0.382 0.000 1.205 139 P CA 0.022 62.583 63.100 -0.899 0.000 0.771 139 P CB 0.609 31.717 31.700 -0.986 0.000 0.858 140 V N 2.999 122.750 119.914 -0.272 0.000 2.450 140 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 140 V C 1.497 177.513 176.094 -0.130 0.000 1.019 140 V CA 1.054 63.275 62.300 -0.131 0.000 1.062 140 V CB -0.199 31.585 31.823 -0.065 0.000 0.979 140 V HN 0.735 nan 8.190 nan 0.000 0.477 141 A N 3.983 126.741 122.820 -0.103 0.000 1.973 141 A HA 0.147 4.467 4.320 -0.000 0.000 0.210 141 A C 0.867 178.416 177.584 -0.057 0.000 1.200 141 A CA 0.137 52.122 52.037 -0.087 0.000 0.707 141 A CB -0.019 18.932 19.000 -0.082 0.000 0.862 141 A HN 0.698 nan 8.150 nan 0.000 0.461 142 D N 0.778 121.152 120.400 -0.044 0.000 2.344 142 D HA 0.309 4.949 4.640 -0.000 0.000 0.244 142 D C -0.069 176.216 176.300 -0.025 0.000 1.134 142 D CA 0.415 54.397 54.000 -0.030 0.000 0.930 142 D CB 0.528 41.314 40.800 -0.022 0.000 1.175 142 D HN 0.045 nan 8.370 nan 0.000 0.437 143 T N 1.243 115.786 114.554 -0.019 0.000 2.916 143 T HA 0.194 4.544 4.350 -0.000 0.000 0.303 143 T C 0.415 175.109 174.700 -0.010 0.000 1.025 143 T CA -0.184 61.907 62.100 -0.014 0.000 1.142 143 T CB 0.188 69.049 68.868 -0.011 0.000 0.947 143 T HN 0.057 nan 8.240 nan 0.000 0.544 144 L N 4.385 125.604 121.223 -0.007 0.000 2.289 144 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 144 L C 0.305 177.174 176.870 -0.001 0.000 1.049 144 L CA -0.759 54.080 54.840 -0.003 0.000 0.804 144 L CB 0.781 42.840 42.059 0.000 0.000 1.195 144 L HN 0.334 nan 8.230 nan 0.000 0.428 145 K N 3.822 124.222 120.400 -0.001 0.000 2.324 145 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 145 K C -0.805 175.796 176.600 0.001 0.000 0.932 145 K CA -0.702 55.585 56.287 -0.000 0.000 0.799 145 K CB 2.583 35.082 32.500 -0.001 0.000 1.154 145 K HN 0.475 nan 8.250 nan 0.000 0.425 146 R N 1.078 121.580 120.500 0.002 0.000 2.312 146 R HA 0.515 4.855 4.340 -0.000 0.000 0.311 146 R C -0.814 175.487 176.300 0.001 0.000 1.004 146 R CA -0.358 55.744 56.100 0.002 0.000 0.902 146 R CB 1.033 31.334 30.300 0.003 0.000 1.073 146 R HN 0.721 nan 8.270 nan 0.000 0.457 147 A N 3.719 126.540 122.820 0.001 0.000 2.274 147 A HA 0.231 4.551 4.320 -0.000 0.000 0.309 147 A C -0.057 177.528 177.584 0.001 0.000 1.226 147 A CA -0.600 51.438 52.037 0.001 0.000 0.853 147 A CB 1.266 20.266 19.000 0.001 0.000 1.146 147 A HN 0.990 nan 8.150 nan 0.000 0.518 148 E N 1.371 121.572 120.200 0.001 0.000 3.388 148 E HA 0.252 4.602 4.350 -0.000 0.000 0.402 148 E C 0.084 176.684 176.600 0.000 0.000 0.387 148 E CA 0.220 56.620 56.400 0.001 0.000 2.276 148 E CB 0.522 30.222 29.700 0.000 0.000 2.207 148 E HN 0.492 nan 8.360 nan 0.000 0.469 149 S N 0.207 115.907 115.700 0.000 0.000 3.965 149 S HA 0.404 4.874 4.470 -0.000 0.000 0.195 149 S C 0.285 174.885 174.600 -0.000 0.000 1.449 149 S CA 0.219 58.419 58.200 -0.000 0.000 0.965 149 S CB 0.217 63.416 63.200 -0.000 0.000 1.459 149 S HN 0.733 nan 8.310 nan 0.000 0.476 150 G N 1.645 110.445 108.800 -0.000 0.000 2.176 150 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 150 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 150 G C -0.203 174.697 174.900 -0.000 0.000 0.979 150 G CA -0.189 44.910 45.100 -0.000 0.000 0.641 150 G HN 0.570 nan 8.290 nan 0.000 0.530 151 Q N -0.875 118.924 119.800 -0.000 0.000 2.484 151 Q HA 0.701 5.040 4.340 -0.000 0.000 0.285 151 Q C -0.079 175.920 176.000 -0.000 0.000 1.097 151 Q CA -1.174 54.629 55.803 -0.000 0.000 0.802 151 Q CB 1.947 30.684 28.738 -0.001 0.000 1.444 151 Q HN 0.284 nan 8.270 nan 0.000 0.429 152 I N 1.719 122.289 120.570 -0.000 0.000 2.517 152 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 152 I C 0.871 176.988 176.117 -0.000 0.000 1.106 152 I CA 0.324 61.624 61.300 -0.000 0.000 1.402 152 I CB 0.722 38.721 38.000 -0.001 0.000 1.399 152 I HN 0.768 nan 8.210 nan 0.000 0.535 153 S N 4.289 119.989 115.700 0.000 0.000 2.511 153 S HA 0.619 5.089 4.470 -0.000 0.000 0.214 153 S C 0.401 175.002 174.600 0.001 0.000 0.997 153 S CA 0.069 58.270 58.200 0.001 0.000 0.908 153 S CB 0.553 63.754 63.200 0.001 0.000 0.803 153 S HN 0.820 nan 8.310 nan 0.000 0.504 154 A N 0.173 122.994 122.820 0.001 0.000 2.517 154 A HA 0.556 4.876 4.320 -0.000 0.000 0.296 154 A C -0.989 176.596 177.584 0.001 0.000 0.983 154 A CA -0.751 51.287 52.037 0.001 0.000 0.634 154 A CB 0.019 19.020 19.000 0.002 0.000 1.341 154 A HN 0.087 nan 8.150 nan 0.000 0.438 155 T N 1.495 116.049 114.554 0.001 0.000 2.758 155 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 155 T C -0.029 174.672 174.700 0.002 0.000 0.981 155 T CA 0.067 62.167 62.100 0.000 0.000 0.965 155 T CB 0.927 69.794 68.868 -0.001 0.000 0.927 155 T HN 1.856 nan 8.240 nan 0.000 0.448 156 V N 2.447 122.363 119.914 0.003 0.000 2.439 156 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 156 V C -0.014 176.083 176.094 0.005 0.000 1.039 156 V CA -0.851 61.453 62.300 0.005 0.000 0.913 156 V CB 1.248 33.075 31.823 0.008 0.000 0.983 156 V HN 0.756 nan 8.190 nan 0.000 0.460 157 D N 5.102 125.506 120.400 0.007 0.000 2.458 157 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 157 D C 1.070 177.376 176.300 0.009 0.000 1.146 157 D CA -0.095 53.908 54.000 0.006 0.000 0.877 157 D CB 0.893 41.697 40.800 0.008 0.000 1.176 157 D HN 0.785 nan 8.370 nan 0.000 0.461 158 R N 2.437 122.938 120.500 0.003 0.000 2.466 158 R HA 0.072 4.412 4.340 -0.000 0.000 0.279 158 R C -0.151 176.150 176.300 0.002 0.000 0.976 158 R CA -0.401 55.700 56.100 0.002 0.000 1.081 158 R CB -1.209 29.084 30.300 -0.012 0.000 1.215 158 R HN 0.198 nan 8.270 nan 0.000 0.546 159 S N 0.627 116.333 115.700 0.010 0.000 2.506 159 S HA 0.328 4.798 4.470 -0.000 0.000 0.291 159 S C 1.055 175.680 174.600 0.042 0.000 1.230 159 S CA 0.831 59.040 58.200 0.015 0.000 1.107 159 S CB -0.412 62.797 63.200 0.016 0.000 0.942 159 S HN 0.769 nan 8.310 nan 0.000 0.502 160 G N 3.844 112.673 108.800 0.049 0.000 2.153 160 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 160 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 160 G C -0.027 175.003 174.900 0.216 0.000 0.994 160 G CA 0.368 45.547 45.100 0.131 0.000 0.698 160 G HN 0.719 nan 8.290 nan 0.000 0.521 161 L N -1.158 120.143 121.223 0.129 0.000 2.343 161 L HA 0.766 5.106 4.340 -0.000 0.000 0.275 161 L C 0.183 177.162 176.870 0.182 0.000 1.056 161 L CA -0.871 54.076 54.840 0.178 0.000 0.804 161 L CB 0.908 43.020 42.059 0.089 0.000 1.203 161 L HN 0.153 nan 8.230 nan 0.000 0.440 162 W N 0.554 121.858 121.300 0.006 0.000 2.950 162 W HA 0.474 5.134 4.660 -0.000 0.000 0.340 162 W C -0.709 175.813 176.519 0.006 0.000 1.139 162 W CA -0.449 56.900 57.345 0.006 0.000 1.188 162 W CB 1.503 30.968 29.460 0.009 0.000 1.426 162 W HN 0.310 nan 8.180 nan 0.000 0.531 163 Q N 1.726 121.673 119.800 0.247 0.000 2.314 163 Q HA 0.655 4.995 4.340 -0.000 0.000 0.259 163 Q C -0.116 175.984 176.000 0.167 0.000 0.951 163 Q CA -0.678 55.215 55.803 0.150 0.000 0.909 163 Q CB 1.681 30.466 28.738 0.079 0.000 1.236 163 Q HN 0.460 nan 8.270 nan 0.000 0.444 164 A N 3.413 126.305 122.820 0.120 0.000 2.409 164 A HA 0.220 4.540 4.320 -0.000 0.000 0.267 164 A C -0.184 177.439 177.584 0.065 0.000 1.127 164 A CA -0.132 51.960 52.037 0.091 0.000 0.795 164 A CB 0.367 19.405 19.000 0.063 0.000 1.061 164 A HN 0.764 nan 8.150 nan 0.000 0.502 165 Q N 0.147 119.985 119.800 0.063 0.000 2.738 165 Q HA 0.681 5.021 4.340 -0.000 0.000 0.197 165 Q C 0.063 176.077 176.000 0.023 0.000 1.012 165 Q CA -0.514 55.310 55.803 0.036 0.000 0.968 165 Q CB 1.153 29.921 28.738 0.050 0.000 1.590 165 Q HN 0.849 nan 8.270 nan 0.000 0.490 166 T N -2.066 112.493 114.554 0.008 0.000 2.906 166 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 166 T C -2.801 172.015 174.700 0.193 0.000 1.075 166 T CA -2.294 59.826 62.100 0.033 0.000 1.005 166 T CB 1.701 70.516 68.868 -0.089 0.000 1.136 166 T HN 0.136 nan 8.240 nan 0.000 0.498 167 P HA 0.282 nan 4.420 nan 0.000 0.274 167 P C -0.876 176.457 177.300 0.055 0.000 1.231 167 P CA -0.475 62.764 63.100 0.231 0.000 0.790 167 P CB 0.330 32.153 31.700 0.205 0.000 0.951 168 Q N 1.731 121.544 119.800 0.021 0.000 2.372 168 Q HA 0.418 4.758 4.340 -0.000 0.000 0.259 168 Q C -0.853 175.017 176.000 -0.216 0.000 0.993 168 Q CA -0.945 54.816 55.803 -0.070 0.000 0.854 168 Q CB 1.385 30.179 28.738 0.093 0.000 1.231 168 Q HN 0.310 nan 8.270 nan 0.000 0.462 169 L N 3.154 124.090 121.223 -0.477 0.000 2.272 169 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 169 L C -1.760 174.566 176.870 -0.906 0.000 1.032 169 L CA -0.171 54.384 54.840 -0.475 0.000 0.810 169 L CB 0.124 42.020 42.059 -0.271 0.000 1.205 169 L HN 0.418 nan 8.230 nan 0.000 0.422 170 F N 1.486 121.434 119.950 -0.003 0.000 2.599 170 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 170 F C 0.251 176.053 175.800 0.003 0.000 1.076 170 F CA -0.784 57.216 58.000 -0.000 0.000 0.937 170 F CB 1.660 40.661 39.000 0.002 0.000 1.282 170 F HN 0.436 nan 8.300 nan 0.000 0.460 171 Q N 0.911 120.833 119.800 0.204 0.000 2.349 171 Q HA 0.199 4.539 4.340 -0.000 0.000 0.287 171 Q C 0.958 177.032 176.000 0.124 0.000 1.044 171 Q CA 0.331 56.205 55.803 0.119 0.000 0.918 171 Q CB 1.190 29.987 28.738 0.098 0.000 1.242 171 Q HN 0.886 nan 8.270 nan 0.000 0.405 172 A N 3.153 126.024 122.820 0.085 0.000 1.940 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 172 A C 1.901 179.541 177.584 0.094 0.000 1.176 172 A CA 1.921 54.008 52.037 0.084 0.000 0.631 172 A CB -0.907 18.124 19.000 0.050 0.000 0.814 172 A HN 0.955 nan 8.150 nan 0.000 0.446 173 G N -0.484 108.359 108.800 0.072 0.000 2.408 173 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 173 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 173 G C 1.469 176.424 174.900 0.091 0.000 1.150 173 G CA 1.089 46.234 45.100 0.075 0.000 0.776 173 G HN 0.487 nan 8.290 nan 0.000 0.542 174 L N 0.086 121.353 121.223 0.074 0.000 2.056 174 L HA 0.140 4.479 4.340 -0.000 0.000 0.207 174 L C 2.484 179.356 176.870 0.003 0.000 1.078 174 L CA 1.458 56.321 54.840 0.038 0.000 0.749 174 L CB -0.492 41.598 42.059 0.052 0.000 0.901 174 L HN 0.182 nan 8.230 nan 0.000 0.433 175 L N -1.087 120.165 121.223 0.049 0.000 2.109 175 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 175 L C 2.547 179.436 176.870 0.033 0.000 1.086 175 L CA 1.998 56.846 54.840 0.012 0.000 0.760 175 L CB -0.765 41.357 42.059 0.106 0.000 0.910 175 L HN 0.545 nan 8.230 nan 0.000 0.437 176 H N -0.466 118.605 119.070 0.001 0.000 2.319 176 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 176 H C 2.494 177.812 175.328 -0.016 0.000 1.092 176 H CA 2.276 58.324 56.048 0.000 0.000 1.302 176 H CB 0.010 29.779 29.762 0.011 0.000 1.373 176 H HN 0.279 nan 8.280 nan 0.000 0.497 177 R N -0.158 120.337 120.500 -0.008 0.000 2.073 177 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 177 R C 2.422 178.655 176.300 -0.113 0.000 1.134 177 R CA 1.268 57.328 56.100 -0.067 0.000 0.952 177 R CB -0.448 29.851 30.300 -0.001 0.000 0.850 177 R HN 0.423 nan 8.270 nan 0.000 0.433 178 A N 0.693 123.448 122.820 -0.107 0.000 1.972 178 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 178 A C 1.886 179.395 177.584 -0.125 0.000 1.169 178 A CA 1.098 53.059 52.037 -0.127 0.000 0.635 178 A CB -0.338 18.556 19.000 -0.177 0.000 0.810 178 A HN 0.357 nan 8.150 nan 0.000 0.446 179 L N -0.992 120.153 121.223 -0.131 0.000 2.627 179 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 179 L C 2.096 178.882 176.870 -0.140 0.000 1.150 179 L CA 0.346 55.117 54.840 -0.116 0.000 0.917 179 L CB -0.129 41.880 42.059 -0.083 0.000 1.104 179 L HN 0.345 nan 8.230 nan 0.000 0.445 180 A N 0.175 122.891 122.820 -0.173 0.000 2.238 180 A HA 0.516 4.836 4.320 -0.000 0.000 0.210 180 A C 1.477 179.002 177.584 -0.098 0.000 1.179 180 A CA 0.448 52.388 52.037 -0.162 0.000 0.827 180 A CB -0.133 18.742 19.000 -0.209 0.000 0.856 180 A HN 0.385 nan 8.150 nan 0.000 0.488 188 T N -0.452 114.096 114.554 -0.010 0.000 3.463 188 T HA 0.236 4.586 4.350 -0.000 0.000 0.203 188 T C 0.146 174.846 174.700 -0.000 0.000 0.955 188 T CA 0.078 62.176 62.100 -0.004 0.000 1.230 188 T CB -0.115 68.754 68.868 0.002 0.000 1.392 188 T HN 0.601 nan 8.240 nan 0.000 0.361 189 D N 1.232 121.636 120.400 0.008 0.000 2.478 189 D HA 0.315 4.955 4.640 -0.000 0.000 0.269 189 D C 0.867 177.179 176.300 0.020 0.000 1.232 189 D CA -0.504 53.508 54.000 0.021 0.000 1.059 189 D CB 0.625 41.446 40.800 0.035 0.000 1.104 189 D HN 0.188 nan 8.370 nan 0.000 0.566 190 E N -0.267 119.966 120.200 0.055 0.000 2.072 190 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 190 E C 1.990 178.563 176.600 -0.044 0.000 0.985 190 E CA 1.854 58.276 56.400 0.036 0.000 0.801 190 E CB -0.727 29.064 29.700 0.151 0.000 0.750 190 E HN 0.554 nan 8.360 nan 0.000 0.452 191 A N 0.969 123.843 122.820 0.091 0.000 1.903 191 A HA -0.308 4.011 4.320 -0.000 0.000 0.219 191 A C 2.361 179.904 177.584 -0.068 0.000 1.191 191 A CA 2.661 54.730 52.037 0.055 0.000 0.638 191 A CB -1.182 17.924 19.000 0.177 0.000 0.823 191 A HN 0.376 nan 8.150 nan 0.000 0.451 192 S N 0.127 115.807 115.700 -0.033 0.000 2.370 192 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 192 S C 2.092 176.645 174.600 -0.079 0.000 1.033 192 S CA 1.634 59.808 58.200 -0.044 0.000 1.011 192 S CB -0.733 62.455 63.200 -0.021 0.000 0.852 192 S HN 1.082 nan 8.310 nan 0.000 0.457 193 A N 1.101 123.859 122.820 -0.103 0.000 1.972 193 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 193 A C 2.389 179.870 177.584 -0.172 0.000 1.169 193 A CA 1.570 53.534 52.037 -0.122 0.000 0.635 193 A CB -0.946 17.982 19.000 -0.119 0.000 0.810 193 A HN 0.520 nan 8.150 nan 0.000 0.446 194 V N -0.083 119.669 119.914 -0.269 0.000 2.453 194 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 194 V C 2.258 178.243 176.094 -0.182 0.000 1.048 194 V CA 2.073 64.178 62.300 -0.324 0.000 1.049 194 V CB -0.890 30.531 31.823 -0.670 0.000 0.672 194 V HN 0.622 nan 8.190 nan 0.000 0.457 195 E N 0.146 120.268 120.200 -0.130 0.000 2.160 195 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 195 E C 2.172 178.736 176.600 -0.061 0.000 0.991 195 E CA 1.062 57.419 56.400 -0.072 0.000 0.810 195 E CB -0.160 29.512 29.700 -0.047 0.000 0.742 195 E HN 0.536 nan 8.360 nan 0.000 0.466 196 K N -0.025 120.333 120.400 -0.069 0.000 2.365 196 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 196 K C 1.176 177.743 176.600 -0.055 0.000 1.045 196 K CA 0.371 56.625 56.287 -0.056 0.000 0.962 196 K CB 0.174 32.639 32.500 -0.058 0.000 0.759 196 K HN 0.052 nan 8.250 nan 0.000 0.469 197 L N -0.292 120.890 121.223 -0.068 0.000 2.591 197 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 197 L C 1.113 177.957 176.870 -0.043 0.000 1.133 197 L CA 1.019 55.825 54.840 -0.058 0.000 0.880 197 L CB -0.182 41.833 42.059 -0.073 0.000 1.033 197 L HN 0.404 nan 8.230 nan 0.000 0.450 198 G N -0.991 107.785 108.800 -0.041 0.000 2.131 198 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.223 198 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.223 198 G C 0.100 174.985 174.900 -0.025 0.000 0.990 198 G CA 0.126 45.210 45.100 -0.028 0.000 0.671 198 G HN 0.107 nan 8.290 nan 0.000 0.521 199 V N 0.135 120.029 119.914 -0.034 0.000 2.532 199 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 199 V C 0.653 176.741 176.094 -0.010 0.000 1.041 199 V CA -0.757 61.531 62.300 -0.019 0.000 0.926 199 V CB 1.676 33.484 31.823 -0.024 0.000 0.992 199 V HN 0.319 nan 8.190 nan 0.000 0.457 200 R N 4.196 124.700 120.500 0.007 0.000 2.287 200 R HA 0.421 4.761 4.340 -0.000 0.000 0.316 200 R C -2.648 173.671 176.300 0.031 0.000 1.050 200 R CA -1.547 54.557 56.100 0.007 0.000 0.983 200 R CB 1.156 31.451 30.300 -0.008 0.000 1.140 200 R HN 0.493 nan 8.270 nan 0.000 0.528 201 P HA -0.006 nan 4.420 nan 0.000 0.269 201 P C -0.240 177.060 177.300 0.000 0.000 1.215 201 P CA -0.141 63.032 63.100 0.121 0.000 0.780 201 P CB 0.698 32.562 31.700 0.273 0.000 0.898 202 L N 1.976 123.176 121.223 -0.039 0.000 2.436 202 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 202 L C 0.386 177.156 176.870 -0.166 0.000 1.168 202 L CA -0.349 54.431 54.840 -0.100 0.000 0.815 202 L CB 0.070 42.080 42.059 -0.083 0.000 1.109 202 L HN 0.202 nan 8.230 nan 0.000 0.462 203 L N 3.730 124.792 121.223 -0.269 0.000 2.280 203 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 203 L C -0.590 176.094 176.870 -0.310 0.000 1.023 203 L CA -0.255 54.326 54.840 -0.432 0.000 0.819 203 L CB 1.477 42.981 42.059 -0.925 0.000 1.212 203 L HN 0.408 nan 8.230 nan 0.000 0.420 204 I N 2.786 123.260 120.570 -0.160 0.000 2.404 204 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 204 I C 0.140 176.306 176.117 0.082 0.000 0.992 204 I CA -0.607 60.672 61.300 -0.034 0.000 1.149 204 I CB 1.749 39.728 38.000 -0.034 0.000 1.315 204 I HN 0.485 nan 8.210 nan 0.000 0.446 205 Q N 4.121 124.015 119.800 0.156 0.000 2.262 205 Q HA 0.195 4.534 4.340 -0.000 0.000 0.298 205 Q C 0.378 176.457 176.000 0.132 0.000 1.083 205 Q CA 0.704 56.635 55.803 0.214 0.000 0.962 205 Q CB 0.688 29.521 28.738 0.158 0.000 1.104 205 Q HN 0.805 nan 8.270 nan 0.000 0.376 206 G N 2.885 111.773 108.800 0.146 0.000 2.928 206 G HA2 0.286 4.246 3.960 -0.000 0.000 0.163 206 G HA3 0.286 4.246 3.960 -0.000 0.000 0.163 206 G C -0.803 174.132 174.900 0.060 0.000 1.573 206 G CA 0.110 45.265 45.100 0.092 0.000 1.084 206 G HN 0.731 nan 8.290 nan 0.000 0.569 207 D N -2.621 117.806 120.400 0.044 0.000 2.745 207 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 207 D C 0.926 177.233 176.300 0.012 0.000 1.237 207 D CA 0.063 54.076 54.000 0.022 0.000 0.781 207 D CB 1.757 42.566 40.800 0.016 0.000 1.575 207 D HN 0.391 nan 8.370 nan 0.000 0.482 208 A N 3.353 126.173 122.820 -0.000 0.000 1.940 208 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 208 A C 1.777 179.355 177.584 -0.010 0.000 1.176 208 A CA 1.299 53.331 52.037 -0.008 0.000 0.631 208 A CB -0.237 18.753 19.000 -0.016 0.000 0.814 208 A HN 0.634 nan 8.150 nan 0.000 0.446 209 R N -0.548 119.945 120.500 -0.011 0.000 2.280 209 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 209 R C 0.622 176.916 176.300 -0.010 0.000 1.043 209 R CA 0.795 56.885 56.100 -0.018 0.000 1.006 209 R CB -0.375 29.912 30.300 -0.021 0.000 0.885 209 R HN 0.473 nan 8.270 nan 0.000 0.467 210 N N 1.613 120.315 118.700 0.003 0.000 3.091 210 N HA 0.021 4.761 4.740 -0.000 0.000 0.301 210 N C -0.639 174.877 175.510 0.009 0.000 1.325 210 N CA -0.314 52.746 53.050 0.016 0.000 1.143 210 N CB -0.057 38.452 38.487 0.036 0.000 1.450 210 N HN 0.062 nan 8.380 nan 0.000 0.542 211 L N -1.902 119.319 121.223 -0.004 0.000 2.456 211 L HA 0.491 4.831 4.340 -0.000 0.000 0.257 211 L C 0.433 177.294 176.870 -0.016 0.000 1.162 211 L CA -0.370 54.464 54.840 -0.010 0.000 0.808 211 L CB 0.451 42.502 42.059 -0.014 0.000 1.136 211 L HN -0.023 nan 8.230 nan 0.000 0.466 212 K N 1.920 122.308 120.400 -0.021 0.000 2.281 212 K HA 0.370 4.689 4.320 -0.000 0.000 0.272 212 K C -0.988 175.600 176.600 -0.020 0.000 1.048 212 K CA -0.857 55.413 56.287 -0.028 0.000 0.898 212 K CB 0.918 33.396 32.500 -0.037 0.000 1.128 212 K HN 0.697 nan 8.250 nan 0.000 0.460 213 L N 5.980 127.192 121.223 -0.018 0.000 2.433 213 L HA 0.124 4.464 4.340 -0.000 0.000 0.284 213 L C 0.508 177.371 176.870 -0.012 0.000 1.120 213 L CA 1.012 55.845 54.840 -0.012 0.000 0.879 213 L CB 0.107 42.159 42.059 -0.010 0.000 1.232 213 L HN 0.836 nan 8.230 nan 0.000 0.454 214 T N 0.539 115.088 114.554 -0.008 0.000 3.009 214 T HA 0.221 4.570 4.350 -0.000 0.000 0.267 214 T C 0.220 174.919 174.700 -0.002 0.000 0.942 214 T CA -0.086 62.009 62.100 -0.008 0.000 0.883 214 T CB 0.017 68.879 68.868 -0.011 0.000 1.192 214 T HN 0.603 nan 8.240 nan 0.000 0.524 215 Q N 0.616 120.417 119.800 0.003 0.000 2.375 215 Q HA 0.532 4.872 4.340 -0.000 0.000 0.271 215 Q C -2.637 173.372 176.000 0.014 0.000 1.074 215 Q CA -2.487 53.320 55.803 0.007 0.000 0.808 215 Q CB 2.187 30.929 28.738 0.007 0.000 1.327 215 Q HN -0.167 nan 8.270 nan 0.000 0.441 216 P HA -0.278 nan 4.420 nan 0.000 0.217 216 P C 1.209 178.532 177.300 0.037 0.000 1.151 216 P CA 1.487 64.601 63.100 0.022 0.000 0.849 216 P CB 0.232 31.940 31.700 0.013 0.000 0.787 217 Q N -0.814 119.007 119.800 0.034 0.000 2.197 217 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 217 Q C 1.391 177.433 176.000 0.071 0.000 0.984 217 Q CA 1.456 57.288 55.803 0.049 0.000 0.869 217 Q CB -0.291 28.466 28.738 0.032 0.000 0.906 217 Q HN 0.323 nan 8.270 nan 0.000 0.426 218 D N -0.730 119.698 120.400 0.046 0.000 2.249 218 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 218 D C 1.594 177.915 176.300 0.035 0.000 0.962 218 D CA 0.870 54.889 54.000 0.033 0.000 0.860 218 D CB -0.041 40.766 40.800 0.012 0.000 0.955 218 D HN 0.254 nan 8.370 nan 0.000 0.505 219 A N 0.516 123.366 122.820 0.049 0.000 1.940 219 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 219 A C 2.121 179.756 177.584 0.086 0.000 1.176 219 A CA 1.148 53.215 52.037 0.049 0.000 0.631 219 A CB -1.110 17.920 19.000 0.051 0.000 0.814 219 A HN 0.381 nan 8.150 nan 0.000 0.446 220 Y N 0.420 120.713 120.300 -0.012 0.000 2.128 220 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 220 Y C 2.075 177.966 175.900 -0.014 0.000 1.154 220 Y CA 1.945 60.038 58.100 -0.011 0.000 1.149 220 Y CB -0.137 38.318 38.460 -0.008 0.000 0.976 220 Y HN 0.286 nan 8.280 nan 0.000 0.505 221 I N -1.105 119.386 120.570 -0.132 0.000 2.252 221 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 221 I C 2.214 178.236 176.117 -0.159 0.000 1.102 221 I CA 0.918 62.089 61.300 -0.215 0.000 1.385 221 I CB -0.561 37.379 38.000 -0.101 0.000 1.064 221 I HN 0.117 nan 8.210 nan 0.000 0.414 222 V N 1.112 120.971 119.914 -0.091 0.000 2.287 222 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 222 V C 2.607 178.636 176.094 -0.109 0.000 1.053 222 V CA 2.081 64.329 62.300 -0.088 0.000 1.027 222 V CB -0.740 31.046 31.823 -0.062 0.000 0.646 222 V HN 0.413 nan 8.190 nan 0.000 0.447 223 R N -0.720 119.727 120.500 -0.088 0.000 2.285 223 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 223 R C 1.874 178.115 176.300 -0.099 0.000 1.068 223 R CA 1.039 57.097 56.100 -0.070 0.000 1.004 223 R CB -0.101 30.199 30.300 0.000 0.000 0.873 223 R HN 0.433 nan 8.270 nan 0.000 0.467 224 L N -0.482 120.634 121.223 -0.177 0.000 2.408 224 L HA 0.174 4.514 4.340 -0.000 0.000 0.215 224 L C 1.535 178.321 176.870 -0.140 0.000 1.081 224 L CA 0.939 55.655 54.840 -0.206 0.000 0.840 224 L CB 0.192 42.004 42.059 -0.411 0.000 1.002 224 L HN 0.177 nan 8.230 nan 0.000 0.468 225 L N -1.426 119.720 121.223 -0.128 0.000 2.270 225 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 225 L C 2.089 178.916 176.870 -0.073 0.000 1.104 225 L CA 0.667 55.451 54.840 -0.093 0.000 0.804 225 L CB -0.189 41.818 42.059 -0.087 0.000 0.937 225 L HN 0.231 nan 8.230 nan 0.000 0.450 226 L N -1.152 120.020 121.223 -0.085 0.000 2.179 226 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 226 L C -0.032 176.823 176.870 -0.025 0.000 1.096 226 L CA 0.429 55.228 54.840 -0.068 0.000 0.779 226 L CB -0.271 41.704 42.059 -0.141 0.000 0.922 226 L HN 0.268 nan 8.230 nan 0.000 0.443 227 D N 0.000 120.381 120.400 -0.032 0.000 6.856 227 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 227 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 227 D CB 0.000 40.800 40.800 0.001 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683