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 1q6w_1_F DATA FIRST_RESID 9 DATA SEQUENCE ARNPIYFESI QIGEKIEGLP RTVTETDIWT FAYLTADFFP LHTDVEFAKK DATA SEQUENCE TIFGKPIAQG XLVLSIALGX VDQVILSNYD VSSVIAFFGI KDVRFLRPVF DATA SEQUENCE IGDTIAASAE VVEKQDFDEK SGVVTYKLEV KNQRGELVLT ALYSALIRKT DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.571 177.584 -0.022 0.000 1.274 9 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 10 R N 1.289 121.761 120.500 -0.046 0.000 2.147 10 R HA 0.130 4.470 4.340 -0.000 0.000 0.209 10 R C 0.311 176.625 176.300 0.023 0.000 1.129 10 R CA 0.868 56.955 56.100 -0.022 0.000 0.914 10 R CB -0.443 29.826 30.300 -0.052 0.000 0.771 10 R HN 0.770 nan 8.270 nan 0.000 0.474 11 N N 1.304 120.039 118.700 0.059 0.000 2.459 11 N HA 0.363 5.103 4.740 -0.000 0.000 0.288 11 N C -2.452 173.130 175.510 0.121 0.000 1.186 11 N CA -1.492 51.614 53.050 0.093 0.000 0.917 11 N CB 1.472 40.025 38.487 0.110 0.000 1.219 11 N HN 0.092 nan 8.380 nan 0.000 0.525 12 P HA 0.331 nan 4.420 nan 0.000 0.281 12 P C -0.660 176.501 177.300 -0.232 0.000 1.249 12 P CA -0.347 62.672 63.100 -0.135 0.000 0.810 12 P CB 0.892 32.423 31.700 -0.282 0.000 1.008 13 I N -0.092 120.263 120.570 -0.358 0.000 2.362 13 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 13 I C -0.528 175.362 176.117 -0.378 0.000 0.994 13 I CA -1.151 59.950 61.300 -0.332 0.000 1.158 13 I CB 0.768 38.480 38.000 -0.480 0.000 1.315 13 I HN 0.182 nan 8.210 nan 0.000 0.451 14 Y N 3.674 123.963 120.300 -0.018 0.000 2.458 14 Y HA 0.321 4.871 4.550 -0.000 0.000 0.322 14 Y C 0.984 176.923 175.900 0.065 0.000 1.259 14 Y CA -0.505 57.618 58.100 0.039 0.000 1.302 14 Y CB 0.551 39.041 38.460 0.051 0.000 1.314 14 Y HN 0.587 nan 8.280 nan 0.000 0.509 15 F N 1.895 121.922 119.950 0.128 0.000 2.087 15 F HA -0.295 4.232 4.527 0.000 0.000 0.299 15 F C 2.183 177.996 175.800 0.021 0.000 1.100 15 F CA 2.275 60.299 58.000 0.039 0.000 1.226 15 F CB -0.114 38.908 39.000 0.038 0.000 0.983 15 F HN 0.649 nan 8.300 nan 0.000 0.479 16 E N -0.814 119.394 120.200 0.014 0.000 2.268 16 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 16 E C 2.162 178.693 176.600 -0.114 0.000 0.995 16 E CA 1.247 57.577 56.400 -0.117 0.000 0.836 16 E CB -0.967 28.729 29.700 -0.006 0.000 0.763 16 E HN 0.396 nan 8.360 nan 0.000 0.491 17 S N 0.750 116.425 115.700 -0.042 0.000 2.414 17 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 17 S C 1.076 175.609 174.600 -0.111 0.000 1.022 17 S CA 0.155 58.328 58.200 -0.045 0.000 0.958 17 S CB 0.012 63.213 63.200 0.002 0.000 0.797 17 S HN 0.170 nan 8.310 nan 0.000 0.493 18 I N 3.787 124.256 120.570 -0.167 0.000 2.517 18 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 18 I C 0.351 176.327 176.117 -0.235 0.000 1.106 18 I CA 0.192 61.375 61.300 -0.195 0.000 1.402 18 I CB -0.436 37.440 38.000 -0.206 0.000 1.399 18 I HN 0.380 nan 8.210 nan 0.000 0.535 19 Q N 6.205 125.900 119.800 -0.174 0.000 2.340 19 Q HA 0.621 4.961 4.340 -0.000 0.000 0.268 19 Q C -0.611 175.298 176.000 -0.152 0.000 1.031 19 Q CA -0.922 54.782 55.803 -0.164 0.000 0.804 19 Q CB 2.343 31.013 28.738 -0.114 0.000 1.286 19 Q HN 0.441 nan 8.270 nan 0.000 0.448 20 I N 2.137 122.611 120.570 -0.160 0.000 2.845 20 I HA -0.028 4.142 4.170 -0.000 0.000 0.296 20 I C 1.186 177.243 176.117 -0.100 0.000 1.216 20 I CA 1.996 63.210 61.300 -0.144 0.000 1.438 20 I CB 0.042 37.966 38.000 -0.126 0.000 1.342 20 I HN 1.174 nan 8.210 nan 0.000 0.577 21 G N 4.187 112.933 108.800 -0.090 0.000 2.259 21 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 21 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 21 G C 0.126 175.005 174.900 -0.035 0.000 1.001 21 G CA -0.513 44.554 45.100 -0.055 0.000 0.627 21 G HN 0.634 nan 8.290 nan 0.000 0.501 22 E N 1.170 121.346 120.200 -0.040 0.000 2.414 22 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 22 E C 0.111 176.725 176.600 0.024 0.000 1.000 22 E CA 0.445 56.842 56.400 -0.005 0.000 0.914 22 E CB 0.901 30.599 29.700 -0.004 0.000 0.948 22 E HN 0.397 nan 8.360 nan 0.000 0.444 23 K N 3.445 123.871 120.400 0.042 0.000 2.316 23 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 23 K C -1.157 175.486 176.600 0.072 0.000 0.934 23 K CA -0.612 55.711 56.287 0.059 0.000 0.802 23 K CB 1.037 33.561 32.500 0.040 0.000 1.171 23 K HN 0.415 nan 8.250 nan 0.000 0.426 24 I N 2.764 123.385 120.570 0.085 0.000 2.378 24 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 24 I C -0.584 175.565 176.117 0.052 0.000 0.992 24 I CA -0.797 60.547 61.300 0.073 0.000 1.154 24 I CB 1.879 39.926 38.000 0.079 0.000 1.315 24 I HN 0.582 nan 8.210 nan 0.000 0.448 25 E N 4.275 124.497 120.200 0.038 0.000 2.081 25 E HA 0.450 4.800 4.350 -0.000 0.000 0.276 25 E C 0.026 176.636 176.600 0.016 0.000 0.950 25 E CA -0.252 56.164 56.400 0.026 0.000 0.776 25 E CB 1.444 31.156 29.700 0.021 0.000 1.094 25 E HN 0.681 nan 8.360 nan 0.000 0.402 26 G N 3.386 112.193 108.800 0.012 0.000 2.539 26 G HA2 0.228 4.188 3.960 -0.000 0.000 0.258 26 G HA3 0.228 4.188 3.960 -0.000 0.000 0.258 26 G C -0.603 174.297 174.900 -0.000 0.000 1.202 26 G CA -0.650 44.451 45.100 0.001 0.000 0.851 26 G HN 0.528 nan 8.290 nan 0.000 0.556 27 L N 2.192 123.412 121.223 -0.005 0.000 2.313 27 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 27 L C -1.817 175.051 176.870 -0.004 0.000 1.092 27 L CA -1.138 53.700 54.840 -0.004 0.000 0.831 27 L CB 0.895 42.950 42.059 -0.007 0.000 1.159 27 L HN 0.249 nan 8.230 nan 0.000 0.442 28 P HA 0.291 nan 4.420 nan 0.000 0.269 28 P C -1.337 175.962 177.300 -0.001 0.000 1.209 28 P CA -0.066 63.034 63.100 0.000 0.000 0.776 28 P CB 0.483 32.186 31.700 0.004 0.000 0.876 29 R N -0.884 119.614 120.500 -0.002 0.000 2.604 29 R HA 0.547 4.887 4.340 -0.000 0.000 0.270 29 R C -1.344 174.957 176.300 0.000 0.000 1.052 29 R CA -0.818 55.281 56.100 -0.002 0.000 0.902 29 R CB 0.265 30.561 30.300 -0.006 0.000 1.233 29 R HN 0.152 nan 8.270 nan 0.000 0.455 30 T N 2.199 116.756 114.554 0.005 0.000 2.752 30 T HA 0.087 4.437 4.350 -0.000 0.000 0.295 30 T C 0.238 174.943 174.700 0.007 0.000 0.923 30 T CA -0.428 61.678 62.100 0.011 0.000 1.112 30 T CB 1.051 69.928 68.868 0.016 0.000 0.884 30 T HN 0.418 nan 8.240 nan 0.000 0.525 31 V N 4.750 124.667 119.914 0.004 0.000 2.585 31 V HA 0.401 4.521 4.120 -0.000 0.000 0.296 31 V C 0.493 176.597 176.094 0.017 0.000 1.035 31 V CA 0.594 62.890 62.300 -0.006 0.000 1.084 31 V CB 1.216 33.023 31.823 -0.027 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.464 118.030 114.554 0.020 0.000 2.888 32 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 32 T C 0.849 175.590 174.700 0.067 0.000 1.063 32 T CA 0.197 62.320 62.100 0.037 0.000 1.010 32 T CB 1.750 70.634 68.868 0.026 0.000 1.214 32 T HN 0.919 nan 8.240 nan 0.000 0.533 33 E N 0.298 120.540 120.200 0.071 0.000 2.058 33 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 33 E C 1.605 178.302 176.600 0.163 0.000 0.997 33 E CA 2.025 58.496 56.400 0.119 0.000 0.801 33 E CB -0.330 29.342 29.700 -0.048 0.000 0.746 33 E HN 0.756 nan 8.360 nan 0.000 0.450 34 T N 1.415 116.007 114.554 0.063 0.000 2.699 34 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 34 T C 1.308 176.060 174.700 0.088 0.000 1.036 34 T CA 1.521 63.663 62.100 0.070 0.000 1.147 34 T CB -0.377 68.515 68.868 0.040 0.000 0.862 34 T HN 0.228 nan 8.240 nan 0.000 0.446 35 D N 0.896 121.335 120.400 0.065 0.000 2.092 35 D HA -0.075 4.565 4.640 -0.000 0.000 0.193 35 D C 2.219 178.533 176.300 0.025 0.000 0.994 35 D CA 0.852 54.873 54.000 0.034 0.000 0.828 35 D CB -0.271 40.530 40.800 0.001 0.000 0.963 35 D HN 0.246 nan 8.370 nan 0.000 0.450 36 I N 0.117 120.716 120.570 0.049 0.000 2.127 36 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 36 I C 2.629 178.654 176.117 -0.153 0.000 1.075 36 I CA 1.048 62.327 61.300 -0.035 0.000 1.334 36 I CB -1.253 36.790 38.000 0.072 0.000 1.040 36 I HN 0.257 nan 8.210 nan 0.000 0.405 37 W N 1.528 122.667 121.300 -0.267 0.000 2.363 37 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 37 W C 2.672 178.728 176.519 -0.772 0.000 1.212 37 W CA 1.578 58.604 57.345 -0.532 0.000 1.260 37 W CB -0.602 28.575 29.460 -0.473 0.000 1.131 37 W HN 0.201 nan 8.180 nan 0.000 0.530 38 T N 0.512 114.926 114.554 -0.234 0.000 2.746 38 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 38 T C 1.434 176.080 174.700 -0.090 0.000 1.039 38 T CA 1.524 63.557 62.100 -0.111 0.000 1.142 38 T CB -0.727 68.168 68.868 0.045 0.000 0.866 38 T HN 0.001 nan 8.240 nan 0.000 0.444 39 F N 1.930 121.741 119.950 -0.230 0.000 2.134 39 F HA 0.037 4.564 4.527 0.000 0.000 0.299 39 F C 2.429 178.042 175.800 -0.311 0.000 1.097 39 F CA 0.853 58.714 58.000 -0.232 0.000 1.264 39 F CB -0.581 38.263 39.000 -0.261 0.000 1.001 39 F HN 0.133 nan 8.300 nan 0.000 0.479 40 A N -0.486 122.074 122.820 -0.433 0.000 1.902 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 40 A C 2.028 179.345 177.584 -0.444 0.000 1.181 40 A CA 1.663 53.257 52.037 -0.739 0.000 0.623 40 A CB -1.359 16.763 19.000 -1.463 0.000 0.818 40 A HN 0.469 nan 8.150 nan 0.000 0.443 41 Y N -0.729 119.421 120.300 -0.250 0.000 2.089 41 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 41 Y C 2.293 178.142 175.900 -0.084 0.000 1.139 41 Y CA 0.919 59.014 58.100 -0.008 0.000 1.123 41 Y CB -1.362 37.138 38.460 0.067 0.000 0.980 41 Y HN 0.302 nan 8.280 nan 0.000 0.493 42 L N 0.152 121.380 121.223 0.009 0.000 2.043 42 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 42 L C 2.201 178.947 176.870 -0.206 0.000 1.075 42 L CA 2.718 57.489 54.840 -0.115 0.000 0.752 42 L CB -1.136 40.802 42.059 -0.202 0.000 0.891 42 L HN 0.434 nan 8.230 nan 0.000 0.432 43 T N -3.419 110.922 114.554 -0.355 0.000 3.107 43 T HA 0.402 4.752 4.350 -0.000 0.000 0.249 43 T C 1.118 175.730 174.700 -0.147 0.000 1.096 43 T CA 0.263 62.171 62.100 -0.320 0.000 1.012 43 T CB -0.380 68.175 68.868 -0.521 0.000 0.977 43 T HN 0.704 nan 8.240 nan 0.000 0.527 44 A N 1.203 123.994 122.820 -0.048 0.000 2.771 44 A HA -0.173 4.147 4.320 -0.000 0.000 0.294 44 A C 0.253 177.903 177.584 0.110 0.000 1.500 44 A CA 1.045 53.140 52.037 0.097 0.000 0.829 44 A CB -2.314 16.720 19.000 0.057 0.000 0.998 44 A HN 0.710 nan 8.150 nan 0.000 0.526 45 D N -1.132 119.263 120.400 -0.009 0.000 2.461 45 D HA 0.565 5.205 4.640 -0.000 0.000 0.240 45 D C -0.626 175.614 176.300 -0.100 0.000 1.094 45 D CA -0.534 53.464 54.000 -0.003 0.000 0.868 45 D CB -0.032 40.728 40.800 -0.065 0.000 1.062 45 D HN 0.128 nan 8.370 nan 0.000 0.530 46 F N 4.021 123.952 119.950 -0.033 0.000 2.611 46 F HA 0.286 4.813 4.527 0.000 0.000 0.321 46 F C 0.164 175.925 175.800 -0.064 0.000 1.208 46 F CA -0.869 57.084 58.000 -0.079 0.000 1.249 46 F CB -0.171 38.772 39.000 -0.096 0.000 1.514 46 F HN 0.272 nan 8.300 nan 0.000 0.561 47 F N 5.355 125.261 119.950 -0.073 0.000 2.571 47 F HA 0.155 4.682 4.527 -0.000 0.000 0.384 47 F C -0.982 174.645 175.800 -0.289 0.000 1.058 47 F CA -2.488 55.420 58.000 -0.152 0.000 1.200 47 F CB 0.667 39.614 39.000 -0.088 0.000 1.077 47 F HN 0.128 nan 8.300 nan 0.000 0.558 48 P HA -0.278 nan 4.420 nan 0.000 0.218 48 P C 1.992 178.892 177.300 -0.666 0.000 1.146 48 P CA 1.447 64.001 63.100 -0.911 0.000 0.820 48 P CB 0.124 30.862 31.700 -1.603 0.000 0.778 49 L N -1.206 119.615 121.223 -0.670 0.000 2.191 49 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 49 L C 2.426 179.163 176.870 -0.221 0.000 1.103 49 L CA 1.580 56.319 54.840 -0.169 0.000 0.769 49 L CB -0.489 41.533 42.059 -0.061 0.000 0.908 49 L HN 0.110 nan 8.230 nan 0.000 0.438 50 H N -2.073 116.979 119.070 -0.031 0.000 2.516 50 H HA 0.108 4.664 4.556 -0.000 0.000 0.284 50 H C 1.511 176.721 175.328 -0.198 0.000 0.999 50 H CA 1.437 57.410 56.048 -0.125 0.000 1.303 50 H CB 0.190 29.821 29.762 -0.218 0.000 1.452 50 H HN 0.361 nan 8.280 nan 0.000 0.530 51 T N -1.875 112.613 114.554 -0.111 0.000 3.231 51 T HA 0.108 4.458 4.350 -0.000 0.000 0.292 51 T C -0.057 174.760 174.700 0.196 0.000 1.001 51 T CA -0.430 61.608 62.100 -0.104 0.000 0.920 51 T CB 0.435 69.080 68.868 -0.372 0.000 1.140 51 T HN -0.024 nan 8.240 nan 0.000 0.525 52 D N 1.101 121.578 120.400 0.130 0.000 2.420 52 D HA 0.302 4.942 4.640 -0.000 0.000 0.255 52 D C 1.227 177.651 176.300 0.206 0.000 1.185 52 D CA -0.474 53.619 54.000 0.154 0.000 0.904 52 D CB 1.819 42.649 40.800 0.049 0.000 1.102 52 D HN -0.069 nan 8.370 nan 0.000 0.534 53 V N 3.586 123.628 119.914 0.213 0.000 2.324 53 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 53 V C 2.154 178.344 176.094 0.160 0.000 1.060 53 V CA 1.739 64.149 62.300 0.183 0.000 1.042 53 V CB -0.225 31.687 31.823 0.147 0.000 0.650 53 V HN 0.471 nan 8.190 nan 0.000 0.450 54 E N -0.651 119.638 120.200 0.149 0.000 2.077 54 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 54 E C 1.824 178.508 176.600 0.140 0.000 0.989 54 E CA 1.302 57.774 56.400 0.121 0.000 0.800 54 E CB -0.428 29.332 29.700 0.101 0.000 0.746 54 E HN 0.609 nan 8.360 nan 0.000 0.452 55 F N 0.704 120.666 119.950 0.020 0.000 2.102 55 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 55 F C 2.052 177.864 175.800 0.020 0.000 1.105 55 F CA 1.554 59.552 58.000 -0.003 0.000 1.239 55 F CB -0.586 38.383 39.000 -0.052 0.000 0.991 55 F HN 0.041 nan 8.300 nan 0.000 0.474 56 A N 0.419 123.453 122.820 0.356 0.000 1.948 56 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 56 A C 2.230 179.897 177.584 0.138 0.000 1.177 56 A CA 2.029 54.231 52.037 0.275 0.000 0.636 56 A CB -0.793 18.363 19.000 0.260 0.000 0.815 56 A HN 0.506 nan 8.150 nan 0.000 0.449 57 K N -0.209 120.244 120.400 0.089 0.000 2.103 57 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 57 K C 1.440 178.035 176.600 -0.009 0.000 1.048 57 K CA 1.702 58.017 56.287 0.046 0.000 0.930 57 K CB -0.158 32.363 32.500 0.034 0.000 0.716 57 K HN 0.478 nan 8.250 nan 0.000 0.444 58 K N 0.874 121.221 120.400 -0.087 0.000 2.458 58 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 58 K C 0.725 177.233 176.600 -0.153 0.000 1.024 58 K CA 0.378 56.580 56.287 -0.142 0.000 1.108 58 K CB 0.332 32.698 32.500 -0.223 0.000 0.846 58 K HN 0.249 nan 8.250 nan 0.000 0.518 59 T N -2.474 112.031 114.554 -0.083 0.000 2.897 59 T HA 0.253 4.603 4.350 -0.000 0.000 0.278 59 T C 1.121 175.809 174.700 -0.021 0.000 0.981 59 T CA -0.891 61.195 62.100 -0.023 0.000 0.973 59 T CB 1.195 70.163 68.868 0.167 0.000 1.092 59 T HN 0.055 nan 8.240 nan 0.000 0.543 60 I N -0.485 120.005 120.570 -0.135 0.000 2.916 60 I HA 0.039 4.209 4.170 -0.000 0.000 0.267 60 I C 0.823 176.753 176.117 -0.313 0.000 1.263 60 I CA 1.008 62.137 61.300 -0.285 0.000 1.471 60 I CB -0.199 37.528 38.000 -0.454 0.000 1.089 60 I HN 0.651 nan 8.210 nan 0.000 0.468 61 F N 0.173 120.192 119.950 0.114 0.000 2.656 61 F HA 0.284 4.811 4.527 -0.000 0.000 0.291 61 F C 2.105 178.025 175.800 0.200 0.000 1.122 61 F CA 0.732 58.858 58.000 0.210 0.000 1.427 61 F CB -0.189 38.953 39.000 0.237 0.000 1.125 61 F HN 0.182 nan 8.300 nan 0.000 0.583 62 G N -0.065 108.902 108.800 0.279 0.000 2.779 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.230 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.230 62 G C 0.691 175.706 174.900 0.192 0.000 1.243 62 G CA 0.454 45.656 45.100 0.169 0.000 0.769 62 G HN 0.189 nan 8.290 nan 0.000 0.516 63 K N 1.426 121.996 120.400 0.283 0.000 2.258 63 K HA 0.583 4.903 4.320 -0.000 0.000 0.236 63 K C -2.558 174.254 176.600 0.354 0.000 1.008 63 K CA -1.829 54.618 56.287 0.268 0.000 0.869 63 K CB 1.938 34.553 32.500 0.192 0.000 1.171 63 K HN 0.221 nan 8.250 nan 0.000 0.447 64 P HA 0.336 nan 4.420 nan 0.000 0.277 64 P C -0.340 177.070 177.300 0.183 0.000 1.240 64 P CA -0.375 62.858 63.100 0.221 0.000 0.798 64 P CB 0.638 32.477 31.700 0.233 0.000 0.979 65 I N -2.113 118.459 120.570 0.003 0.000 3.002 65 I HA 0.803 4.973 4.170 -0.000 0.000 0.310 65 I C -0.409 175.683 176.117 -0.042 0.000 1.087 65 I CA -1.751 59.438 61.300 -0.185 0.000 1.017 65 I CB 2.092 39.724 38.000 -0.614 0.000 1.226 65 I HN 0.239 nan 8.210 nan 0.000 0.443 66 A N 2.566 125.276 122.820 -0.184 0.000 2.425 66 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 66 A C -0.151 177.176 177.584 -0.428 0.000 1.077 66 A CA -0.163 51.719 52.037 -0.258 0.000 0.781 66 A CB 0.079 18.929 19.000 -0.250 0.000 1.020 66 A HN 0.761 nan 8.150 nan 0.000 0.494 67 Q N 0.463 119.820 119.800 -0.737 0.000 2.327 67 Q HA 0.453 4.793 4.340 -0.000 0.000 0.254 67 Q C 0.930 176.535 176.000 -0.658 0.000 0.952 67 Q CA 0.713 55.972 55.803 -0.907 0.000 0.884 67 Q CB 0.712 28.883 28.738 -0.944 0.000 1.224 67 Q HN 0.922 nan 8.270 nan 0.000 0.422 71 V N 1.244 120.954 119.914 -0.341 0.000 2.407 71 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 71 V C 2.370 178.406 176.094 -0.096 0.000 1.055 71 V CA 2.126 64.325 62.300 -0.169 0.000 1.049 71 V CB -0.765 30.996 31.823 -0.103 0.000 0.662 71 V HN 0.484 nan 8.190 nan 0.000 0.455 72 L N 0.089 121.276 121.223 -0.060 0.000 2.027 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 72 L C 2.518 179.353 176.870 -0.058 0.000 1.074 72 L CA 2.090 56.919 54.840 -0.019 0.000 0.745 72 L CB -0.783 41.308 42.059 0.054 0.000 0.898 72 L HN 0.262 nan 8.230 nan 0.000 0.433 73 S N -0.255 115.398 115.700 -0.079 0.000 2.356 73 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 73 S C 1.995 176.558 174.600 -0.062 0.000 1.032 73 S CA 1.776 59.948 58.200 -0.047 0.000 1.005 73 S CB -0.424 62.771 63.200 -0.007 0.000 0.867 73 S HN 0.472 nan 8.310 nan 0.000 0.449 74 I N 1.557 122.076 120.570 -0.085 0.000 2.286 74 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 74 I C 2.643 178.722 176.117 -0.064 0.000 1.115 74 I CA 1.010 62.269 61.300 -0.068 0.000 1.392 74 I CB -0.524 37.431 38.000 -0.077 0.000 1.065 74 I HN 0.267 nan 8.210 nan 0.000 0.418 75 A N 1.236 124.015 122.820 -0.069 0.000 1.845 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 75 A C 2.279 179.808 177.584 -0.092 0.000 1.195 75 A CA 1.340 53.340 52.037 -0.062 0.000 0.616 75 A CB -0.937 18.035 19.000 -0.048 0.000 0.832 75 A HN 0.349 nan 8.150 nan 0.000 0.443 76 L N -0.111 121.030 121.223 -0.137 0.000 2.079 76 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 76 L C 2.008 178.771 176.870 -0.177 0.000 1.081 76 L CA 0.429 55.128 54.840 -0.235 0.000 0.752 76 L CB -1.152 40.734 42.059 -0.288 0.000 0.896 76 L HN 0.508 nan 8.230 nan 0.000 0.433 80 D N 0.384 120.726 120.400 -0.098 0.000 2.178 80 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 80 D C 1.882 178.150 176.300 -0.052 0.000 0.974 80 D CA 1.887 55.829 54.000 -0.097 0.000 0.841 80 D CB 0.196 40.916 40.800 -0.133 0.000 0.953 80 D HN 0.535 nan 8.370 nan 0.000 0.478 81 Q N -0.465 119.308 119.800 -0.045 0.000 2.135 81 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 81 Q C 1.994 177.982 176.000 -0.020 0.000 0.981 81 Q CA 1.208 56.994 55.803 -0.030 0.000 0.856 81 Q CB 0.137 28.858 28.738 -0.027 0.000 0.902 81 Q HN 0.216 nan 8.270 nan 0.000 0.425 82 V N 0.528 120.434 119.914 -0.014 0.000 2.358 82 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 82 V C 2.147 178.251 176.094 0.017 0.000 1.047 82 V CA 1.543 63.840 62.300 -0.003 0.000 1.035 82 V CB -0.408 31.421 31.823 0.010 0.000 0.658 82 V HN 0.391 nan 8.190 nan 0.000 0.452 83 I N -0.714 119.886 120.570 0.051 0.000 2.202 83 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 83 I C 2.371 178.551 176.117 0.105 0.000 1.091 83 I CA 1.128 62.516 61.300 0.147 0.000 1.368 83 I CB -0.367 37.689 38.000 0.094 0.000 1.058 83 I HN 0.261 nan 8.210 nan 0.000 0.410 84 L N 0.803 122.045 121.223 0.031 0.000 2.081 84 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 84 L C 2.470 179.334 176.870 -0.009 0.000 1.080 84 L CA 2.074 56.920 54.840 0.010 0.000 0.754 84 L CB -0.865 41.188 42.059 -0.011 0.000 0.893 84 L HN 0.337 nan 8.230 nan 0.000 0.433 85 S N -3.140 112.542 115.700 -0.031 0.000 2.577 85 S HA 0.139 4.609 4.470 -0.000 0.000 0.219 85 S C 1.109 175.640 174.600 -0.115 0.000 0.962 85 S CA 0.127 58.293 58.200 -0.057 0.000 0.921 85 S CB -0.137 63.034 63.200 -0.048 0.000 0.789 85 S HN 0.430 nan 8.310 nan 0.000 0.497 86 N N -0.586 118.003 118.700 -0.184 0.000 2.168 86 N HA 0.325 5.065 4.740 -0.000 0.000 0.216 86 N C -1.174 173.943 175.510 -0.654 0.000 1.259 86 N CA 0.018 52.803 53.050 -0.442 0.000 0.902 86 N CB 0.756 38.874 38.487 -0.615 0.000 1.079 86 N HN 0.333 nan 8.380 nan 0.000 0.507 87 Y N -0.357 119.928 120.300 -0.025 0.000 2.588 87 Y HA 0.316 4.866 4.550 -0.000 0.000 0.343 87 Y C -0.890 174.985 175.900 -0.042 0.000 1.065 87 Y CA -1.642 56.438 58.100 -0.034 0.000 1.038 87 Y CB 1.033 39.469 38.460 -0.041 0.000 1.297 87 Y HN -0.206 nan 8.280 nan 0.000 0.467 88 D N 1.349 121.828 120.400 0.132 0.000 2.365 88 D HA 0.164 4.804 4.640 -0.000 0.000 0.237 88 D C 0.556 176.860 176.300 0.008 0.000 1.190 88 D CA -0.074 53.952 54.000 0.043 0.000 0.867 88 D CB 1.348 42.160 40.800 0.018 0.000 1.050 88 D HN 0.454 nan 8.370 nan 0.000 0.491 89 V N 2.136 122.054 119.914 0.007 0.000 3.602 89 V HA 0.012 4.132 4.120 -0.000 0.000 0.289 89 V C 1.554 177.626 176.094 -0.038 0.000 1.265 89 V CA 0.689 62.977 62.300 -0.021 0.000 1.202 89 V CB -1.051 30.768 31.823 -0.008 0.000 1.012 89 V HN 0.474 nan 8.190 nan 0.000 0.431 90 S N 1.356 117.032 115.700 -0.041 0.000 2.447 90 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 90 S C 1.908 176.481 174.600 -0.044 0.000 1.006 90 S CA 1.351 59.534 58.200 -0.029 0.000 0.957 90 S CB -0.708 62.484 63.200 -0.013 0.000 0.773 90 S HN 0.969 nan 8.310 nan 0.000 0.507 91 S N 0.645 116.279 115.700 -0.110 0.000 2.527 91 S HA 0.174 4.644 4.470 -0.000 0.000 0.222 91 S C 0.537 175.103 174.600 -0.057 0.000 0.985 91 S CA -0.170 57.957 58.200 -0.122 0.000 0.921 91 S CB -0.519 62.472 63.200 -0.347 0.000 0.772 91 S HN 0.304 nan 8.310 nan 0.000 0.529 92 V N 3.311 123.196 119.914 -0.049 0.000 2.352 92 V HA 0.246 4.366 4.120 -0.000 0.000 0.253 92 V C 1.182 177.276 176.094 -0.001 0.000 1.083 92 V CA -0.170 62.117 62.300 -0.022 0.000 0.993 92 V CB -0.336 31.467 31.823 -0.033 0.000 1.111 92 V HN 0.437 nan 8.190 nan 0.000 0.490 93 I N 3.185 123.762 120.570 0.012 0.000 2.193 93 I HA 0.127 4.297 4.170 -0.000 0.000 0.240 93 I C 1.204 177.348 176.117 0.046 0.000 1.084 93 I CA 1.443 62.758 61.300 0.026 0.000 1.365 93 I CB 0.073 38.086 38.000 0.021 0.000 1.064 93 I HN 0.689 nan 8.210 nan 0.000 0.410 94 A N -0.435 122.428 122.820 0.073 0.000 2.610 94 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 94 A C -1.379 176.344 177.584 0.232 0.000 1.086 94 A CA -0.485 51.629 52.037 0.128 0.000 0.677 94 A CB 0.723 19.792 19.000 0.116 0.000 1.278 94 A HN 0.130 nan 8.150 nan 0.000 0.414 95 F N 2.244 122.232 119.950 0.063 0.000 2.375 95 F HA 0.371 4.898 4.527 0.000 0.000 0.362 95 F C 0.474 176.339 175.800 0.108 0.000 1.129 95 F CA -0.600 57.455 58.000 0.091 0.000 1.154 95 F CB 0.373 39.396 39.000 0.037 0.000 1.205 95 F HN 0.726 nan 8.300 nan 0.000 0.513 96 F N 4.340 124.496 119.950 0.343 0.000 2.039 96 F HA 0.215 4.742 4.527 0.000 0.000 0.294 96 F C 1.334 177.137 175.800 0.005 0.000 1.130 96 F CA 1.770 59.831 58.000 0.102 0.000 1.189 96 F CB -0.300 38.737 39.000 0.062 0.000 0.983 96 F HN 0.442 nan 8.300 nan 0.000 0.471 97 G N -1.156 107.766 108.800 0.203 0.000 2.430 97 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 97 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 97 G C -1.905 173.047 174.900 0.086 0.000 1.330 97 G CA -0.763 44.307 45.100 -0.050 0.000 0.813 97 G HN -0.009 nan 8.290 nan 0.000 0.487 98 I N 0.917 121.490 120.570 0.006 0.000 2.439 98 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 98 I C 0.965 177.124 176.117 0.070 0.000 1.023 98 I CA -0.584 60.778 61.300 0.104 0.000 1.100 98 I CB 2.254 40.276 38.000 0.036 0.000 1.238 98 I HN 0.616 nan 8.210 nan 0.000 0.445 99 K N 2.878 123.340 120.400 0.103 0.000 2.167 99 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 99 K C 0.215 176.836 176.600 0.034 0.000 1.052 99 K CA 1.011 57.337 56.287 0.065 0.000 0.956 99 K CB 0.398 32.942 32.500 0.073 0.000 0.735 99 K HN 0.657 nan 8.250 nan 0.000 0.451 100 D N -0.636 119.782 120.400 0.030 0.000 2.836 100 D HA 0.127 4.767 4.640 -0.000 0.000 0.215 100 D C -1.755 174.513 176.300 -0.053 0.000 1.255 100 D CA -0.462 53.530 54.000 -0.013 0.000 0.822 100 D CB 2.023 42.816 40.800 -0.010 0.000 1.656 100 D HN -0.216 nan 8.370 nan 0.000 0.511 101 V N 3.844 123.677 119.914 -0.135 0.000 2.623 101 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 101 V C -0.257 175.574 176.094 -0.438 0.000 1.054 101 V CA -0.703 61.421 62.300 -0.294 0.000 0.882 101 V CB 1.975 33.583 31.823 -0.358 0.000 1.002 101 V HN 0.443 nan 8.190 nan 0.000 0.424 102 R N 3.760 123.996 120.500 -0.440 0.000 2.439 102 R HA 0.568 4.908 4.340 -0.000 0.000 0.310 102 R C -1.479 174.571 176.300 -0.417 0.000 0.955 102 R CA -0.446 55.441 56.100 -0.355 0.000 0.853 102 R CB 2.060 32.275 30.300 -0.142 0.000 1.171 102 R HN 0.601 nan 8.270 nan 0.000 0.449 103 F N 4.440 124.387 119.950 -0.004 0.000 2.368 103 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 103 F C 1.374 177.178 175.800 0.007 0.000 1.137 103 F CA -0.454 57.538 58.000 -0.014 0.000 1.161 103 F CB 0.627 39.609 39.000 -0.030 0.000 1.265 103 F HN 0.374 nan 8.300 nan 0.000 0.530 104 L N 1.313 122.612 121.223 0.126 0.000 2.084 104 L HA 0.158 4.498 4.340 -0.000 0.000 0.202 104 L C 1.047 177.985 176.870 0.113 0.000 1.074 104 L CA 0.718 55.616 54.840 0.096 0.000 0.757 104 L CB -0.112 41.980 42.059 0.056 0.000 0.918 104 L HN 0.388 nan 8.230 nan 0.000 0.444 105 R N 0.002 120.562 120.500 0.100 0.000 2.807 105 R HA 0.421 4.761 4.340 -0.000 0.000 0.276 105 R C -2.633 173.686 176.300 0.032 0.000 0.979 105 R CA -1.970 54.187 56.100 0.094 0.000 0.928 105 R CB 1.817 32.167 30.300 0.084 0.000 1.191 105 R HN -0.189 nan 8.270 nan 0.000 0.471 106 P HA 0.147 nan 4.420 nan 0.000 0.277 106 P C -1.028 176.037 177.300 -0.391 0.000 1.240 106 P CA -0.321 62.596 63.100 -0.304 0.000 0.798 106 P CB 1.271 32.673 31.700 -0.497 0.000 0.979 107 V N 3.502 123.157 119.914 -0.433 0.000 2.370 107 V HA 0.275 4.395 4.120 -0.000 0.000 0.283 107 V C 0.178 176.040 176.094 -0.386 0.000 1.023 107 V CA -0.323 61.804 62.300 -0.287 0.000 0.857 107 V CB 0.183 31.908 31.823 -0.164 0.000 0.985 107 V HN 0.370 nan 8.190 nan 0.000 0.443 108 F N 3.402 123.350 119.950 -0.003 0.000 2.380 108 F HA 0.468 4.995 4.527 -0.000 0.000 0.321 108 F C 1.536 177.345 175.800 0.014 0.000 1.103 108 F CA -0.658 57.349 58.000 0.011 0.000 1.067 108 F CB 0.782 39.802 39.000 0.033 0.000 1.265 108 F HN 0.321 nan 8.300 nan 0.000 0.517 109 I N 1.151 121.869 120.570 0.246 0.000 2.479 109 I HA -0.249 3.921 4.170 -0.000 0.000 0.258 109 I C 1.946 178.127 176.117 0.107 0.000 1.165 109 I CA 1.715 63.103 61.300 0.146 0.000 1.422 109 I CB -0.533 37.554 38.000 0.145 0.000 1.087 109 I HN 0.775 nan 8.210 nan 0.000 0.441 110 G N -0.893 107.981 108.800 0.122 0.000 3.192 110 G HA2 0.038 3.998 3.960 -0.000 0.000 0.239 110 G HA3 0.038 3.998 3.960 -0.000 0.000 0.239 110 G C 0.025 174.970 174.900 0.076 0.000 1.084 110 G CA -0.278 44.868 45.100 0.078 0.000 0.784 110 G HN 0.148 nan 8.290 nan 0.000 0.540 111 D N 1.029 121.489 120.400 0.100 0.000 2.382 111 D HA 0.332 4.972 4.640 -0.000 0.000 0.240 111 D C -0.034 176.293 176.300 0.045 0.000 1.146 111 D CA 0.756 54.805 54.000 0.083 0.000 0.897 111 D CB 1.221 42.081 40.800 0.101 0.000 1.197 111 D HN -0.139 nan 8.370 nan 0.000 0.432 112 T N 1.848 116.424 114.554 0.037 0.000 2.809 112 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 112 T C 0.372 175.083 174.700 0.018 0.000 1.015 112 T CA -0.662 61.452 62.100 0.022 0.000 0.954 112 T CB 0.076 68.956 68.868 0.021 0.000 0.950 112 T HN 0.247 nan 8.240 nan 0.000 0.450 113 I N 0.623 121.197 120.570 0.007 0.000 2.488 113 I HA 0.941 5.111 4.170 -0.000 0.000 0.299 113 I C -0.294 175.823 176.117 0.001 0.000 0.984 113 I CA -1.152 60.150 61.300 0.003 0.000 1.250 113 I CB 1.386 39.380 38.000 -0.011 0.000 1.389 113 I HN 0.570 nan 8.210 nan 0.000 0.488 114 A N 4.201 127.024 122.820 0.005 0.000 2.398 114 A HA 0.886 5.206 4.320 -0.000 0.000 0.301 114 A C -0.662 176.926 177.584 0.007 0.000 1.041 114 A CA -0.508 51.532 52.037 0.005 0.000 0.711 114 A CB 1.476 20.482 19.000 0.010 0.000 1.240 114 A HN 1.148 nan 8.150 nan 0.000 0.420 115 A N 1.317 124.140 122.820 0.005 0.000 2.356 115 A HA 0.937 5.257 4.320 -0.000 0.000 0.323 115 A C 0.054 177.652 177.584 0.023 0.000 1.119 115 A CA 0.042 52.087 52.037 0.012 0.000 0.790 115 A CB 1.181 20.181 19.000 0.000 0.000 1.273 115 A HN 2.173 nan 8.150 nan 0.000 0.452 116 S N -0.200 115.524 115.700 0.039 0.000 2.546 116 S HA 0.846 5.316 4.470 -0.000 0.000 0.274 116 S C -0.650 174.001 174.600 0.084 0.000 1.121 116 S CA -0.094 58.136 58.200 0.052 0.000 0.887 116 S CB 1.677 64.903 63.200 0.043 0.000 1.094 116 S HN 2.118 nan 8.310 nan 0.000 0.474 117 A N 1.299 124.181 122.820 0.104 0.000 2.371 117 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 117 A C -0.649 177.027 177.584 0.152 0.000 1.068 117 A CA -0.600 51.534 52.037 0.162 0.000 0.744 117 A CB 1.446 20.567 19.000 0.201 0.000 1.239 117 A HN 0.923 nan 8.150 nan 0.000 0.435 118 E N 2.047 122.325 120.200 0.129 0.000 2.248 118 E HA 0.523 4.873 4.350 -0.000 0.000 0.267 118 E C -1.367 175.221 176.600 -0.021 0.000 0.877 118 E CA -0.644 55.793 56.400 0.062 0.000 0.759 118 E CB 1.919 31.632 29.700 0.022 0.000 1.182 118 E HN 0.431 nan 8.360 nan 0.000 0.418 119 V N 5.130 124.975 119.914 -0.116 0.000 2.479 119 V HA 0.017 4.137 4.120 -0.000 0.000 0.281 119 V C 1.096 177.053 176.094 -0.227 0.000 1.031 119 V CA 0.281 62.375 62.300 -0.343 0.000 1.038 119 V CB 0.758 32.367 31.823 -0.358 0.000 0.981 119 V HN 0.674 nan 8.190 nan 0.000 0.478 120 V N 1.367 121.137 119.914 -0.239 0.000 3.604 120 V HA 0.503 4.623 4.120 -0.000 0.000 0.277 120 V C 0.299 176.310 176.094 -0.138 0.000 1.399 120 V CA 0.331 62.543 62.300 -0.148 0.000 1.034 120 V CB 0.161 31.924 31.823 -0.101 0.000 0.824 120 V HN 0.835 nan 8.190 nan 0.000 0.439 121 E N 0.447 120.539 120.200 -0.180 0.000 2.390 121 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 121 E C -1.782 174.743 176.600 -0.126 0.000 0.992 121 E CA -0.771 55.554 56.400 -0.126 0.000 0.790 121 E CB 2.283 31.933 29.700 -0.084 0.000 1.248 121 E HN 0.372 nan 8.360 nan 0.000 0.447 122 K N 2.377 122.744 120.400 -0.055 0.000 2.525 122 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 122 K C -1.482 175.207 176.600 0.149 0.000 0.934 122 K CA -0.738 55.581 56.287 0.053 0.000 0.802 122 K CB 2.358 34.797 32.500 -0.101 0.000 1.295 122 K HN 0.419 nan 8.250 nan 0.000 0.433 123 Q N 1.371 121.328 119.800 0.262 0.000 2.268 123 Q HA 0.198 4.538 4.340 -0.000 0.000 0.266 123 Q C -1.605 174.454 176.000 0.097 0.000 1.006 123 Q CA -0.977 54.916 55.803 0.151 0.000 0.824 123 Q CB 2.379 31.143 28.738 0.043 0.000 1.306 123 Q HN 0.533 nan 8.270 nan 0.000 0.424 124 D N 0.464 120.922 120.400 0.096 0.000 2.400 124 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 124 D C -0.690 175.581 176.300 -0.049 0.000 1.157 124 D CA 0.478 54.451 54.000 -0.045 0.000 0.889 124 D CB 0.571 41.394 40.800 0.039 0.000 1.199 124 D HN 0.463 nan 8.370 nan 0.000 0.436 125 F N 0.961 120.738 119.950 -0.287 0.000 2.495 125 F HA 0.209 4.736 4.527 -0.000 0.000 0.272 125 F C -0.046 175.678 175.800 -0.128 0.000 0.919 125 F CA 0.412 58.284 58.000 -0.214 0.000 1.178 125 F CB 0.383 39.217 39.000 -0.276 0.000 1.030 125 F HN 0.548 nan 8.300 nan 0.000 0.777 126 D N -0.743 119.622 120.400 -0.058 0.000 2.838 126 D HA 0.064 4.704 4.640 -0.000 0.000 0.334 126 D C 0.248 176.529 176.300 -0.031 0.000 1.315 126 D CA -0.044 53.894 54.000 -0.103 0.000 0.917 126 D CB 0.257 41.015 40.800 -0.071 0.000 1.435 126 D HN 0.107 nan 8.370 nan 0.000 0.517 127 E N 0.344 120.532 120.200 -0.021 0.000 2.418 127 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 127 E C 0.722 177.332 176.600 0.017 0.000 1.026 127 E CA 0.967 57.365 56.400 -0.003 0.000 0.862 127 E CB -0.132 29.565 29.700 -0.006 0.000 0.799 127 E HN 0.470 nan 8.360 nan 0.000 0.518 128 K N 0.413 120.832 120.400 0.032 0.000 2.373 128 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 128 K C 0.193 176.824 176.600 0.051 0.000 1.054 128 K CA 0.423 56.739 56.287 0.049 0.000 1.065 128 K CB 0.817 33.352 32.500 0.059 0.000 0.886 128 K HN 0.214 nan 8.250 nan 0.000 0.546 129 S N -1.045 114.664 115.700 0.014 0.000 2.611 129 S HA 0.681 5.151 4.470 -0.000 0.000 0.268 129 S C -0.645 173.754 174.600 -0.335 0.000 1.156 129 S CA -0.860 57.286 58.200 -0.089 0.000 0.817 129 S CB 1.872 65.046 63.200 -0.043 0.000 1.122 129 S HN 0.090 nan 8.310 nan 0.000 0.466 130 G N -0.194 108.118 108.800 -0.813 0.000 2.672 130 G HA2 0.713 4.673 3.960 -0.000 0.000 0.292 130 G HA3 0.713 4.673 3.960 -0.000 0.000 0.292 130 G C -0.772 173.579 174.900 -0.916 0.000 1.375 130 G CA -0.336 43.858 45.100 -1.511 0.000 0.890 130 G HN 1.788 nan 8.290 nan 0.000 0.476 131 V N -1.005 118.582 119.914 -0.546 0.000 2.427 131 V HA 0.809 4.929 4.120 -0.000 0.000 0.286 131 V C -0.303 175.807 176.094 0.026 0.000 1.034 131 V CA -0.903 61.212 62.300 -0.307 0.000 0.893 131 V CB 1.196 32.691 31.823 -0.547 0.000 0.982 131 V HN 0.521 nan 8.190 nan 0.000 0.452 132 V N 3.927 123.866 119.914 0.041 0.000 2.459 132 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 132 V C 0.452 176.441 176.094 -0.174 0.000 1.029 132 V CA -0.093 62.174 62.300 -0.055 0.000 0.874 132 V CB 1.869 33.634 31.823 -0.096 0.000 0.985 132 V HN 1.077 nan 8.190 nan 0.000 0.438 133 T N 4.517 118.888 114.554 -0.304 0.000 2.797 133 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 133 T C -1.093 173.314 174.700 -0.488 0.000 0.991 133 T CA -0.161 61.788 62.100 -0.252 0.000 0.979 133 T CB 0.721 69.511 68.868 -0.129 0.000 0.943 133 T HN 0.431 nan 8.240 nan 0.000 0.444 134 Y N 1.322 121.344 120.300 -0.463 0.000 2.468 134 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 134 Y C 0.414 176.094 175.900 -0.366 0.000 1.021 134 Y CA -1.181 56.608 58.100 -0.519 0.000 1.079 134 Y CB 1.505 39.409 38.460 -0.927 0.000 1.226 134 Y HN 0.390 nan 8.280 nan 0.000 0.460 135 K N 3.066 123.453 120.400 -0.021 0.000 2.240 135 K HA 0.491 4.811 4.320 -0.000 0.000 0.271 135 K C -1.627 175.041 176.600 0.112 0.000 1.018 135 K CA -0.739 55.568 56.287 0.033 0.000 0.874 135 K CB 0.749 33.256 32.500 0.011 0.000 1.098 135 K HN 0.638 nan 8.250 nan 0.000 0.458 136 L N 3.697 125.025 121.223 0.175 0.000 2.289 136 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 136 L C -1.028 175.898 176.870 0.094 0.000 1.049 136 L CA 0.259 55.214 54.840 0.192 0.000 0.804 136 L CB 1.366 43.584 42.059 0.264 0.000 1.195 136 L HN 0.688 nan 8.230 nan 0.000 0.428 137 E N 3.494 123.736 120.200 0.071 0.000 2.246 137 E HA 0.540 4.890 4.350 -0.000 0.000 0.266 137 E C -1.622 174.997 176.600 0.031 0.000 0.880 137 E CA -0.689 55.735 56.400 0.040 0.000 0.762 137 E CB 2.333 32.054 29.700 0.036 0.000 1.180 137 E HN 0.413 nan 8.360 nan 0.000 0.416 138 V N 3.678 123.605 119.914 0.021 0.000 2.409 138 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 138 V C -0.352 175.753 176.094 0.018 0.000 1.020 138 V CA -0.768 61.541 62.300 0.015 0.000 0.848 138 V CB 1.497 33.325 31.823 0.009 0.000 0.990 138 V HN 0.555 nan 8.190 nan 0.000 0.430 139 K N 3.171 123.582 120.400 0.018 0.000 2.259 139 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 139 K C -0.380 176.234 176.600 0.023 0.000 0.942 139 K CA -0.810 55.490 56.287 0.023 0.000 0.816 139 K CB 1.969 34.483 32.500 0.023 0.000 1.155 139 K HN 0.841 nan 8.250 nan 0.000 0.428 140 N N 0.330 119.049 118.700 0.031 0.000 2.476 140 N HA -0.058 4.682 4.740 -0.000 0.000 0.287 140 N C 0.879 176.410 175.510 0.035 0.000 1.262 140 N CA -0.430 52.642 53.050 0.036 0.000 0.980 140 N CB 0.253 38.772 38.487 0.052 0.000 1.163 140 N HN 0.515 nan 8.380 nan 0.000 0.592 141 Q N -0.033 119.791 119.800 0.039 0.000 2.248 141 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 141 Q C 0.217 176.237 176.000 0.033 0.000 0.984 141 Q CA 1.567 57.390 55.803 0.033 0.000 0.875 141 Q CB -0.479 28.280 28.738 0.035 0.000 0.910 141 Q HN 0.872 nan 8.270 nan 0.000 0.433 142 R N -0.492 120.032 120.500 0.039 0.000 2.702 142 R HA 0.467 4.807 4.340 -0.000 0.000 0.314 142 R C 0.839 177.159 176.300 0.034 0.000 1.152 142 R CA 0.221 56.342 56.100 0.035 0.000 1.097 142 R CB -0.095 30.229 30.300 0.040 0.000 1.343 142 R HN 0.233 nan 8.270 nan 0.000 0.575 143 G N 0.809 109.627 108.800 0.031 0.000 2.257 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G C -0.108 174.811 174.900 0.031 0.000 0.984 143 G CA 0.500 45.617 45.100 0.028 0.000 0.626 143 G HN 0.576 nan 8.290 nan 0.000 0.540 144 E N -0.105 120.119 120.200 0.039 0.000 2.413 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 144 E C 0.105 176.729 176.600 0.039 0.000 1.015 144 E CA -0.545 55.880 56.400 0.042 0.000 0.916 144 E CB 1.034 30.767 29.700 0.056 0.000 0.947 144 E HN 0.202 nan 8.360 nan 0.000 0.440 145 L N 4.730 125.975 121.223 0.036 0.000 2.325 145 L HA 0.004 4.344 4.340 -0.000 0.000 0.284 145 L C 0.645 177.537 176.870 0.037 0.000 1.089 145 L CA 0.235 55.094 54.840 0.031 0.000 0.836 145 L CB 1.044 43.119 42.059 0.026 0.000 1.184 145 L HN 0.571 nan 8.230 nan 0.000 0.444 146 V N 3.537 123.472 119.914 0.035 0.000 2.825 146 V HA 0.295 4.415 4.120 -0.000 0.000 0.246 146 V C 0.406 176.530 176.094 0.050 0.000 1.068 146 V CA 0.457 62.782 62.300 0.042 0.000 1.088 146 V CB -0.140 31.700 31.823 0.028 0.000 0.733 146 V HN 0.580 nan 8.190 nan 0.000 0.468 147 L N -0.701 120.539 121.223 0.028 0.000 2.518 147 L HA 0.778 5.118 4.340 -0.000 0.000 0.257 147 L C -1.007 175.847 176.870 -0.027 0.000 0.980 147 L CA 0.017 54.856 54.840 -0.003 0.000 0.837 147 L CB 2.336 44.408 42.059 0.022 0.000 1.410 147 L HN 0.122 nan 8.230 nan 0.000 0.410 148 T N 2.365 116.875 114.554 -0.073 0.000 2.916 148 T HA 0.923 5.273 4.350 -0.000 0.000 0.305 148 T C -1.467 173.195 174.700 -0.063 0.000 1.119 148 T CA 0.212 62.287 62.100 -0.041 0.000 1.008 148 T CB 1.670 70.521 68.868 -0.027 0.000 1.129 148 T HN 1.062 nan 8.240 nan 0.000 0.480 149 A N 2.725 125.549 122.820 0.006 0.000 2.601 149 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 149 A C -2.356 175.300 177.584 0.120 0.000 1.075 149 A CA -0.608 51.451 52.037 0.036 0.000 0.671 149 A CB 1.455 20.478 19.000 0.039 0.000 1.277 149 A HN 0.703 nan 8.150 nan 0.000 0.417 150 L N 1.647 122.950 121.223 0.133 0.000 2.376 150 L HA 0.760 5.100 4.340 -0.000 0.000 0.275 150 L C -1.005 176.014 176.870 0.249 0.000 0.987 150 L CA -0.296 54.624 54.840 0.134 0.000 0.828 150 L CB 1.213 43.311 42.059 0.065 0.000 1.249 150 L HN 0.789 nan 8.230 nan 0.000 0.409 151 Y N 1.336 121.743 120.300 0.179 0.000 2.581 151 Y HA 0.907 5.457 4.550 -0.000 0.000 0.345 151 Y C -0.717 175.379 175.900 0.327 0.000 1.036 151 Y CA -1.160 57.103 58.100 0.272 0.000 1.042 151 Y CB 1.859 40.518 38.460 0.332 0.000 1.289 151 Y HN 0.518 nan 8.280 nan 0.000 0.471 152 S N 1.207 117.200 115.700 0.489 0.000 2.549 152 S HA 0.964 5.434 4.470 -0.000 0.000 0.280 152 S C -1.167 173.708 174.600 0.458 0.000 1.109 152 S CA -0.430 57.976 58.200 0.343 0.000 0.905 152 S CB 1.654 64.972 63.200 0.196 0.000 1.081 152 S HN 1.486 nan 8.310 nan 0.000 0.477 153 A N 1.859 124.867 122.820 0.314 0.000 2.374 153 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 153 A C -0.986 176.649 177.584 0.084 0.000 1.094 153 A CA -0.866 51.318 52.037 0.245 0.000 0.765 153 A CB 1.319 20.420 19.000 0.169 0.000 1.268 153 A HN 1.078 nan 8.150 nan 0.000 0.438 154 L N 3.701 124.948 121.223 0.041 0.000 2.257 154 L HA 0.671 5.011 4.340 -0.000 0.000 0.290 154 L C -0.601 176.235 176.870 -0.056 0.000 1.044 154 L CA -0.606 54.153 54.840 -0.136 0.000 0.810 154 L CB 0.228 42.184 42.059 -0.172 0.000 1.193 154 L HN 0.694 nan 8.230 nan 0.000 0.425 155 I N 1.649 122.190 120.570 -0.050 0.000 2.569 155 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 155 I C -0.294 175.845 176.117 0.036 0.000 1.028 155 I CA -1.095 60.218 61.300 0.021 0.000 1.082 155 I CB 1.701 39.753 38.000 0.086 0.000 1.264 155 I HN 0.602 nan 8.210 nan 0.000 0.429 156 R N 4.223 124.764 120.500 0.067 0.000 2.623 156 R HA 0.211 4.551 4.340 -0.000 0.000 0.271 156 R C -0.516 175.970 176.300 0.309 0.000 1.043 156 R CA 0.229 56.419 56.100 0.149 0.000 1.083 156 R CB 0.633 31.033 30.300 0.167 0.000 0.974 156 R HN 0.661 nan 8.270 nan 0.000 0.436 157 K N 1.848 122.405 120.400 0.262 0.000 2.098 157 K HA 0.176 4.496 4.320 -0.000 0.000 0.261 157 K C -0.340 176.332 176.600 0.120 0.000 0.987 157 K CA -0.576 55.866 56.287 0.258 0.000 0.916 157 K CB 1.357 33.946 32.500 0.149 0.000 1.039 157 K HN 0.612 nan 8.250 nan 0.000 0.455 158 T N 3.751 118.211 114.554 -0.157 0.000 2.946 158 T HA 0.052 4.402 4.350 -0.000 0.000 0.311 158 T C -1.858 172.618 174.700 -0.372 0.000 1.063 158 T CA -0.881 60.783 62.100 -0.727 0.000 1.139 158 T CB 0.028 68.600 68.868 -0.494 0.000 0.994 158 T HN 0.380 nan 8.240 nan 0.000 0.547 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.999 63.100 -0.168 0.000 0.800 159 P CB 0.000 31.631 31.700 -0.115 0.000 0.726