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 1hw1_1_B DATA FIRST_RESID 5 DATA SEQUENCE AQSPAGFAEE YIIESIWNNR FPPGTILPAE RELSELIGVT RTTLREVLQR DATA SEQUENCE LARDGWLTIQ HGKPTKVNNF WETSGLNILE TLARLDHESV PQLIDNLLSV DATA SEQUENCE RTNISTIFIR TAFRQHPDKA QEVLATANEV ADHADAFAEL DYNIFRGLAF DATA SEQUENCE ASGNPIYGLI LNGMKGLYTR IGRHYFANPE ARSLALGFYH KLSALCSEGA DATA SEQUENCE HDQVYETVRR YGHESGEIWH RMQKNL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.667 177.584 0.139 0.000 1.274 5 A CA 0.000 52.151 52.037 0.189 0.000 0.836 5 A CB 0.000 19.186 19.000 0.311 0.000 0.831 6 Q N -0.214 119.654 119.800 0.114 0.000 1.980 6 Q HA -0.227 4.136 4.340 0.038 0.000 0.328 6 Q C 0.874 176.905 176.000 0.052 0.000 1.949 6 Q CA 3.139 58.978 55.803 0.060 0.000 0.868 6 Q CB -2.271 26.494 28.738 0.044 0.000 1.785 6 Q HN 2.049 nan 8.270 nan 0.000 0.713 7 S N 1.272 117.005 115.700 0.055 0.000 2.600 7 S HA 0.399 4.892 4.470 0.038 0.000 0.265 7 S C -1.801 172.845 174.600 0.077 0.000 1.325 7 S CA -0.355 57.872 58.200 0.045 0.000 1.002 7 S CB 1.338 64.560 63.200 0.037 0.000 0.921 7 S HN 0.339 nan 8.310 nan 0.000 0.554 8 P HA -0.056 nan 4.420 nan 0.000 0.215 8 P C 1.599 178.974 177.300 0.125 0.000 1.153 8 P CA 1.983 65.131 63.100 0.081 0.000 0.853 8 P CB -0.232 31.488 31.700 0.033 0.000 0.788 9 A N -0.329 122.537 122.820 0.078 0.000 1.898 9 A HA -0.065 4.278 4.320 0.038 0.000 0.216 9 A C 2.482 180.104 177.584 0.063 0.000 1.181 9 A CA 2.018 54.092 52.037 0.062 0.000 0.620 9 A CB -1.858 17.165 19.000 0.038 0.000 0.819 9 A HN 0.270 nan 8.150 nan 0.000 0.442 10 G N -1.194 107.650 108.800 0.072 0.000 2.418 10 G HA2 -0.234 3.749 3.960 0.038 0.000 0.217 10 G HA3 -0.234 3.749 3.960 0.038 0.000 0.217 10 G C 1.471 176.417 174.900 0.075 0.000 1.158 10 G CA 1.169 46.303 45.100 0.057 0.000 0.771 10 G HN 0.495 nan 8.290 nan 0.000 0.545 11 F N 2.421 122.371 119.950 0.001 0.000 2.102 11 F HA 0.069 4.620 4.527 0.039 0.000 0.298 11 F C 2.769 178.592 175.800 0.040 0.000 1.105 11 F CA 1.413 59.422 58.000 0.015 0.000 1.239 11 F CB -0.288 38.717 39.000 0.007 0.000 0.991 11 F HN 0.224 nan 8.300 nan 0.000 0.474 12 A N -0.143 122.708 122.820 0.052 0.000 1.902 12 A HA -0.228 4.114 4.320 0.038 0.000 0.217 12 A C 2.232 179.780 177.584 -0.059 0.000 1.181 12 A CA 1.763 53.785 52.037 -0.025 0.000 0.623 12 A CB -1.046 17.987 19.000 0.055 0.000 0.818 12 A HN 0.582 nan 8.150 nan 0.000 0.443 13 E N -0.329 119.835 120.200 -0.061 0.000 2.051 13 E HA -0.250 4.122 4.350 0.038 0.000 0.192 13 E C 2.034 178.522 176.600 -0.187 0.000 0.991 13 E CA 1.369 57.706 56.400 -0.104 0.000 0.799 13 E CB -0.183 29.467 29.700 -0.084 0.000 0.748 13 E HN 0.741 nan 8.360 nan 0.000 0.449 14 E N -0.665 119.418 120.200 -0.196 0.000 2.077 14 E HA -0.240 4.132 4.350 0.038 0.000 0.193 14 E C 1.932 178.353 176.600 -0.297 0.000 0.989 14 E CA 1.129 57.377 56.400 -0.252 0.000 0.800 14 E CB -0.246 29.327 29.700 -0.212 0.000 0.746 14 E HN 0.414 nan 8.360 nan 0.000 0.452 15 Y N 0.956 120.986 120.300 -0.448 0.000 2.145 15 Y HA -0.212 4.361 4.550 0.038 0.000 0.286 15 Y C 1.988 177.734 175.900 -0.258 0.000 1.145 15 Y CA 1.983 59.831 58.100 -0.420 0.000 1.148 15 Y CB -0.090 38.056 38.460 -0.523 0.000 0.981 15 Y HN 0.028 nan 8.280 nan 0.000 0.507 16 I N -0.259 120.327 120.570 0.026 0.000 2.252 16 I HA -0.318 3.874 4.170 0.038 0.000 0.245 16 I C 2.263 178.276 176.117 -0.175 0.000 1.102 16 I CA 1.451 62.794 61.300 0.071 0.000 1.385 16 I CB -0.379 37.688 38.000 0.111 0.000 1.064 16 I HN 0.253 nan 8.210 nan 0.000 0.414 17 I N 0.566 120.902 120.570 -0.389 0.000 2.226 17 I HA -0.306 3.886 4.170 0.038 0.000 0.245 17 I C 2.644 178.497 176.117 -0.439 0.000 1.100 17 I CA 1.518 62.421 61.300 -0.662 0.000 1.374 17 I CB -0.383 37.075 38.000 -0.903 0.000 1.057 17 I HN 0.309 nan 8.210 nan 0.000 0.413 18 E N 0.785 120.753 120.200 -0.387 0.000 2.077 18 E HA -0.207 4.166 4.350 0.038 0.000 0.193 18 E C 2.206 178.635 176.600 -0.285 0.000 0.989 18 E CA 1.568 57.785 56.400 -0.305 0.000 0.800 18 E CB 0.110 29.591 29.700 -0.364 0.000 0.746 18 E HN 0.363 nan 8.360 nan 0.000 0.452 19 S N 0.281 115.707 115.700 -0.457 0.000 2.402 19 S HA -0.072 4.420 4.470 0.038 0.000 0.229 19 S C 1.873 176.290 174.600 -0.304 0.000 1.021 19 S CA 0.767 58.614 58.200 -0.589 0.000 0.974 19 S CB -0.092 62.433 63.200 -1.124 0.000 0.800 19 S HN 0.301 nan 8.310 nan 0.000 0.484 20 I N 0.072 120.593 120.570 -0.082 0.000 2.277 20 I HA -0.128 4.065 4.170 0.038 0.000 0.243 20 I C 2.316 178.531 176.117 0.164 0.000 1.094 20 I CA 0.887 62.262 61.300 0.125 0.000 1.393 20 I CB -0.262 37.862 38.000 0.207 0.000 1.078 20 I HN 0.469 nan 8.210 nan 0.000 0.417 21 W N 3.374 124.628 121.300 -0.078 0.000 2.363 21 W HA -0.205 4.475 4.660 0.033 0.000 0.296 21 W C 1.769 178.281 176.519 -0.012 0.000 1.212 21 W CA 2.028 59.362 57.345 -0.018 0.000 1.260 21 W CB -0.209 29.177 29.460 -0.123 0.000 1.131 21 W HN 0.363 nan 8.180 nan 0.000 0.530 22 N N -0.026 118.685 118.700 0.019 0.000 2.314 22 N HA -0.074 4.689 4.740 0.038 0.000 0.200 22 N C 0.026 175.474 175.510 -0.104 0.000 1.135 22 N CA 0.319 53.325 53.050 -0.074 0.000 0.835 22 N CB -0.376 38.072 38.487 -0.064 0.000 0.989 22 N HN -0.055 nan 8.380 nan 0.000 0.478 23 N N 0.621 119.274 118.700 -0.078 0.000 2.782 23 N HA -0.204 4.558 4.740 0.038 0.000 0.251 23 N C 0.641 176.118 175.510 -0.055 0.000 1.101 23 N CA 0.581 53.607 53.050 -0.040 0.000 0.764 23 N CB -1.084 37.377 38.487 -0.044 0.000 1.122 23 N HN 0.605 nan 8.380 nan 0.000 0.561 24 R N 0.033 120.431 120.500 -0.170 0.000 2.090 24 R HA 0.039 4.402 4.340 0.038 0.000 0.228 24 R C 0.192 176.457 176.300 -0.058 0.000 1.110 24 R CA 1.075 57.020 56.100 -0.259 0.000 0.973 24 R CB 0.115 30.044 30.300 -0.619 0.000 0.869 24 R HN 0.201 nan 8.270 nan 0.000 0.440 25 F N 1.948 121.907 119.950 0.016 0.000 2.453 25 F HA 0.415 4.964 4.527 0.036 0.000 0.358 25 F C -2.213 173.623 175.800 0.060 0.000 1.129 25 F CA -2.852 55.172 58.000 0.040 0.000 1.200 25 F CB 1.605 40.632 39.000 0.045 0.000 1.431 25 F HN -0.118 nan 8.300 nan 0.000 0.503 26 P HA 0.084 nan 4.420 nan 0.000 0.268 26 P C -2.512 174.885 177.300 0.161 0.000 1.204 26 P CA -1.012 62.176 63.100 0.147 0.000 0.768 26 P CB 0.256 32.011 31.700 0.092 0.000 0.842 27 P HA 0.075 nan 4.420 nan 0.000 0.265 27 P C 0.965 178.321 177.300 0.093 0.000 1.193 27 P CA 1.290 64.488 63.100 0.163 0.000 0.765 27 P CB 0.210 32.000 31.700 0.149 0.000 0.823 28 G N 1.024 109.873 108.800 0.082 0.000 2.176 28 G HA2 -0.176 3.807 3.960 0.038 0.000 0.232 28 G HA3 -0.176 3.807 3.960 0.038 0.000 0.232 28 G C 0.292 175.223 174.900 0.051 0.000 0.986 28 G CA 0.291 45.422 45.100 0.052 0.000 0.643 28 G HN 0.814 nan 8.290 nan 0.000 0.522 29 T N -1.552 113.042 114.554 0.067 0.000 2.883 29 T HA 0.787 5.159 4.350 0.038 0.000 0.284 29 T C 0.226 174.953 174.700 0.044 0.000 1.041 29 T CA -0.894 61.239 62.100 0.055 0.000 1.007 29 T CB 2.225 71.134 68.868 0.068 0.000 1.220 29 T HN 0.477 nan 8.240 nan 0.000 0.552 30 I N 1.323 121.906 120.570 0.022 0.000 2.396 30 I HA 0.319 4.512 4.170 0.038 0.000 0.292 30 I C -0.051 176.036 176.117 -0.049 0.000 0.999 30 I CA -1.004 60.292 61.300 -0.006 0.000 1.310 30 I CB 1.336 39.329 38.000 -0.011 0.000 1.404 30 I HN 0.507 nan 8.210 nan 0.000 0.496 31 L N 9.089 130.258 121.223 -0.090 0.000 2.426 31 L HA 0.349 4.712 4.340 0.038 0.000 0.271 31 L C -2.179 174.553 176.870 -0.231 0.000 1.169 31 L CA -1.020 53.684 54.840 -0.226 0.000 0.836 31 L CB -0.017 41.925 42.059 -0.194 0.000 1.112 31 L HN 0.324 nan 8.230 nan 0.000 0.465 32 P HA 0.130 nan 4.420 nan 0.000 0.268 32 P C -1.063 176.149 177.300 -0.148 0.000 1.208 32 P CA -0.167 62.808 63.100 -0.208 0.000 0.777 32 P CB 0.387 31.948 31.700 -0.230 0.000 0.875 33 A N 2.100 124.870 122.820 -0.084 0.000 2.520 33 A HA -0.061 4.282 4.320 0.038 0.000 0.235 33 A C 1.455 179.002 177.584 -0.061 0.000 1.065 33 A CA 0.195 52.195 52.037 -0.063 0.000 0.764 33 A CB -0.280 18.695 19.000 -0.041 0.000 1.002 33 A HN 0.664 nan 8.150 nan 0.000 0.502 34 E N 0.916 121.085 120.200 -0.052 0.000 2.085 34 E HA -0.231 4.142 4.350 0.038 0.000 0.194 34 E C 2.081 178.663 176.600 -0.030 0.000 0.994 34 E CA 1.773 58.148 56.400 -0.041 0.000 0.801 34 E CB -0.113 29.568 29.700 -0.032 0.000 0.743 34 E HN 0.702 nan 8.360 nan 0.000 0.453 35 R N 0.619 121.104 120.500 -0.025 0.000 2.083 35 R HA -0.181 4.182 4.340 0.038 0.000 0.237 35 R C 2.461 178.752 176.300 -0.014 0.000 1.137 35 R CA 1.563 57.652 56.100 -0.017 0.000 0.951 35 R CB -0.285 30.006 30.300 -0.015 0.000 0.851 35 R HN 0.255 nan 8.270 nan 0.000 0.434 36 E N 0.797 120.988 120.200 -0.015 0.000 2.072 36 E HA -0.201 4.172 4.350 0.038 0.000 0.191 36 E C 1.921 178.522 176.600 0.001 0.000 0.985 36 E CA 0.841 57.239 56.400 -0.003 0.000 0.801 36 E CB 0.042 29.742 29.700 -0.000 0.000 0.750 36 E HN 0.116 nan 8.360 nan 0.000 0.452 37 L N 1.102 122.315 121.223 -0.016 0.000 2.056 37 L HA -0.145 4.217 4.340 0.038 0.000 0.207 37 L C 2.518 179.375 176.870 -0.022 0.000 1.078 37 L CA 2.261 57.095 54.840 -0.010 0.000 0.749 37 L CB -0.684 41.347 42.059 -0.047 0.000 0.901 37 L HN 0.269 nan 8.230 nan 0.000 0.433 38 S N -1.518 114.169 115.700 -0.022 0.000 2.383 38 S HA -0.249 4.244 4.470 0.038 0.000 0.227 38 S C 1.954 176.539 174.600 -0.026 0.000 1.026 38 S CA 1.209 59.396 58.200 -0.022 0.000 0.981 38 S CB -0.686 62.505 63.200 -0.014 0.000 0.818 38 S HN 0.625 nan 8.310 nan 0.000 0.472 39 E N 0.564 120.752 120.200 -0.019 0.000 2.106 39 E HA -0.097 4.276 4.350 0.038 0.000 0.192 39 E C 2.006 178.593 176.600 -0.023 0.000 0.984 39 E CA 0.929 57.319 56.400 -0.016 0.000 0.806 39 E CB -0.185 29.512 29.700 -0.006 0.000 0.750 39 E HN 0.491 nan 8.360 nan 0.000 0.458 40 L N 0.701 121.909 121.223 -0.026 0.000 2.072 40 L HA -0.049 4.313 4.340 0.038 0.000 0.205 40 L C 1.957 178.735 176.870 -0.153 0.000 1.079 40 L CA 1.516 56.332 54.840 -0.040 0.000 0.752 40 L CB -0.128 41.944 42.059 0.021 0.000 0.906 40 L HN 0.209 nan 8.230 nan 0.000 0.436 41 I N -0.660 119.783 120.570 -0.212 0.000 2.584 41 I HA 0.112 4.305 4.170 0.038 0.000 0.255 41 I C 1.430 177.539 176.117 -0.014 0.000 1.145 41 I CA 0.806 61.946 61.300 -0.268 0.000 1.462 41 I CB -0.414 37.428 38.000 -0.263 0.000 1.102 41 I HN 0.465 nan 8.210 nan 0.000 0.433 42 G N 2.027 110.810 108.800 -0.029 0.000 2.207 42 G HA2 -0.139 3.844 3.960 0.038 0.000 0.216 42 G HA3 -0.139 3.844 3.960 0.038 0.000 0.216 42 G C -0.022 174.869 174.900 -0.015 0.000 1.053 42 G CA 0.060 45.144 45.100 -0.027 0.000 0.764 42 G HN 0.349 nan 8.290 nan 0.000 0.495 43 V N -2.752 117.162 119.914 0.001 0.000 3.074 43 V HA 0.962 5.105 4.120 0.038 0.000 0.314 43 V C 0.723 176.817 176.094 0.000 0.000 1.117 43 V CA -0.115 62.191 62.300 0.010 0.000 1.014 43 V CB 1.471 33.319 31.823 0.040 0.000 1.057 43 V HN 1.299 nan 8.190 nan 0.000 0.438 44 T N 0.121 114.676 114.554 0.001 0.000 2.813 44 T HA 0.310 4.682 4.350 0.038 0.000 0.297 44 T C 1.062 175.763 174.700 0.002 0.000 1.036 44 T CA -0.263 61.836 62.100 -0.001 0.000 1.044 44 T CB 0.654 69.522 68.868 0.000 0.000 0.993 44 T HN 0.746 nan 8.240 nan 0.000 0.535 45 R N 0.769 121.269 120.500 -0.001 0.000 2.096 45 R HA -0.064 4.298 4.340 0.038 0.000 0.235 45 R C 2.788 179.091 176.300 0.004 0.000 1.127 45 R CA 1.869 57.969 56.100 -0.001 0.000 0.968 45 R CB -1.697 28.602 30.300 -0.003 0.000 0.861 45 R HN 0.990 nan 8.270 nan 0.000 0.440 46 T N -1.998 112.559 114.554 0.006 0.000 2.821 46 T HA -0.074 4.299 4.350 0.038 0.000 0.267 46 T C 1.984 176.692 174.700 0.012 0.000 1.046 46 T CA 1.689 63.794 62.100 0.009 0.000 1.139 46 T CB -0.497 68.376 68.868 0.009 0.000 0.871 46 T HN 0.075 nan 8.240 nan 0.000 0.454 47 T N 2.221 116.783 114.554 0.013 0.000 2.746 47 T HA 0.039 4.412 4.350 0.038 0.000 0.267 47 T C 1.794 176.505 174.700 0.019 0.000 1.039 47 T CA 1.223 63.334 62.100 0.018 0.000 1.142 47 T CB -0.543 68.338 68.868 0.022 0.000 0.866 47 T HN 0.232 nan 8.240 nan 0.000 0.444 48 L N 1.428 122.660 121.223 0.015 0.000 2.017 48 L HA -0.041 4.322 4.340 0.038 0.000 0.208 48 L C 2.447 179.325 176.870 0.013 0.000 1.073 48 L CA 1.726 56.574 54.840 0.012 0.000 0.745 48 L CB -0.458 41.602 42.059 0.003 0.000 0.894 48 L HN 0.082 nan 8.230 nan 0.000 0.432 49 R N -0.415 120.092 120.500 0.012 0.000 2.091 49 R HA -0.178 4.184 4.340 0.038 0.000 0.238 49 R C 2.167 178.480 176.300 0.022 0.000 1.136 49 R CA 1.810 57.920 56.100 0.016 0.000 0.959 49 R CB -0.459 29.851 30.300 0.016 0.000 0.856 49 R HN 0.553 nan 8.270 nan 0.000 0.437 50 E N 0.149 120.362 120.200 0.021 0.000 2.077 50 E HA -0.156 4.217 4.350 0.038 0.000 0.193 50 E C 2.070 178.686 176.600 0.026 0.000 0.989 50 E CA 1.311 57.725 56.400 0.024 0.000 0.800 50 E CB 0.021 29.734 29.700 0.022 0.000 0.746 50 E HN 0.097 nan 8.360 nan 0.000 0.452 51 V N 1.485 121.413 119.914 0.023 0.000 2.343 51 V HA -0.249 3.893 4.120 0.038 0.000 0.247 51 V C 2.292 178.402 176.094 0.027 0.000 1.051 51 V CA 1.411 63.723 62.300 0.021 0.000 1.036 51 V CB -0.401 31.431 31.823 0.015 0.000 0.654 51 V HN 0.275 nan 8.190 nan 0.000 0.451 52 L N -0.566 120.674 121.223 0.027 0.000 2.046 52 L HA -0.202 4.160 4.340 0.038 0.000 0.208 52 L C 2.783 179.683 176.870 0.051 0.000 1.077 52 L CA 1.349 56.211 54.840 0.036 0.000 0.747 52 L CB -0.698 41.375 42.059 0.024 0.000 0.896 52 L HN 0.333 nan 8.230 nan 0.000 0.432 53 Q N 0.136 119.963 119.800 0.044 0.000 2.084 53 Q HA -0.165 4.198 4.340 0.038 0.000 0.202 53 Q C 2.342 178.377 176.000 0.059 0.000 0.978 53 Q CA 1.433 57.266 55.803 0.049 0.000 0.844 53 Q CB -0.228 28.534 28.738 0.040 0.000 0.898 53 Q HN 0.531 nan 8.270 nan 0.000 0.426 54 R N 0.167 120.701 120.500 0.056 0.000 2.073 54 R HA -0.042 4.321 4.340 0.038 0.000 0.234 54 R C 2.526 178.891 176.300 0.108 0.000 1.134 54 R CA 0.901 57.041 56.100 0.067 0.000 0.952 54 R CB -0.439 29.891 30.300 0.050 0.000 0.850 54 R HN 0.214 nan 8.270 nan 0.000 0.433 55 L N 0.360 121.654 121.223 0.117 0.000 2.083 55 L HA -0.152 4.211 4.340 0.038 0.000 0.209 55 L C 2.704 179.723 176.870 0.249 0.000 1.083 55 L CA 1.137 56.108 54.840 0.218 0.000 0.752 55 L CB -0.563 41.574 42.059 0.131 0.000 0.899 55 L HN 0.251 nan 8.230 nan 0.000 0.433 56 A N -0.334 122.576 122.820 0.149 0.000 1.898 56 A HA -0.167 4.176 4.320 0.038 0.000 0.216 56 A C 2.333 179.971 177.584 0.090 0.000 1.181 56 A CA 1.174 53.281 52.037 0.116 0.000 0.620 56 A CB -0.352 18.696 19.000 0.081 0.000 0.819 56 A HN 0.207 nan 8.150 nan 0.000 0.442 57 R N 0.280 120.829 120.500 0.082 0.000 2.148 57 R HA -0.067 4.296 4.340 0.038 0.000 0.227 57 R C 0.630 176.959 176.300 0.049 0.000 1.103 57 R CA 1.189 57.324 56.100 0.057 0.000 0.983 57 R CB -0.629 29.703 30.300 0.052 0.000 0.874 57 R HN 0.522 nan 8.270 nan 0.000 0.451 58 D N -0.958 119.494 120.400 0.086 0.000 2.349 58 D HA 0.070 4.732 4.640 0.038 0.000 0.215 58 D C 1.049 177.271 176.300 -0.130 0.000 1.016 58 D CA 0.916 54.940 54.000 0.039 0.000 0.870 58 D CB 0.473 41.395 40.800 0.204 0.000 0.917 58 D HN 0.399 nan 8.370 nan 0.000 0.524 59 G N 0.372 109.137 108.800 -0.059 0.000 2.175 59 G HA2 -0.278 3.705 3.960 0.038 0.000 0.244 59 G HA3 -0.278 3.705 3.960 0.038 0.000 0.244 59 G C 0.928 175.768 174.900 -0.099 0.000 0.982 59 G CA 0.166 45.198 45.100 -0.113 0.000 0.641 59 G HN 0.296 nan 8.290 nan 0.000 0.527 60 W N 0.423 121.755 121.300 0.054 0.000 2.436 60 W HA 0.514 5.206 4.660 0.053 0.000 0.284 60 W C 1.431 178.002 176.519 0.086 0.000 1.225 60 W CA 0.615 58.005 57.345 0.075 0.000 1.271 60 W CB 0.048 29.520 29.460 0.019 0.000 1.114 60 W HN 0.234 nan 8.180 nan 0.000 0.559 61 L N -0.813 120.570 121.223 0.265 0.000 2.350 61 L HA 0.571 4.934 4.340 0.038 0.000 0.260 61 L C -0.294 176.640 176.870 0.107 0.000 1.015 61 L CA -0.867 54.075 54.840 0.169 0.000 0.821 61 L CB 2.000 44.145 42.059 0.143 0.000 1.370 61 L HN -0.523 nan 8.230 nan 0.000 0.416 62 T N 2.325 116.927 114.554 0.079 0.000 2.833 62 T HA 0.604 4.977 4.350 0.038 0.000 0.297 62 T C -0.414 174.314 174.700 0.047 0.000 1.015 62 T CA -0.210 61.924 62.100 0.057 0.000 0.963 62 T CB 0.705 69.602 68.868 0.047 0.000 0.955 62 T HN 0.240 nan 8.240 nan 0.000 0.449 63 I N 3.449 124.047 120.570 0.046 0.000 2.377 63 I HA 0.455 4.647 4.170 0.038 0.000 0.293 63 I C 0.009 176.153 176.117 0.046 0.000 0.987 63 I CA -0.670 60.655 61.300 0.041 0.000 1.185 63 I CB 1.555 39.582 38.000 0.045 0.000 1.341 63 I HN 0.399 nan 8.210 nan 0.000 0.455 64 Q N 3.805 123.631 119.800 0.043 0.000 2.289 64 Q HA 0.312 4.674 4.340 0.038 0.000 0.270 64 Q C -1.102 174.940 176.000 0.071 0.000 1.038 64 Q CA -0.998 54.842 55.803 0.061 0.000 0.812 64 Q CB 2.750 31.515 28.738 0.046 0.000 1.300 64 Q HN 0.514 nan 8.270 nan 0.000 0.427 65 H N 0.309 119.383 119.070 0.007 0.000 3.034 65 H HA 0.170 4.748 4.556 0.037 0.000 0.324 65 H C 1.232 176.563 175.328 0.004 0.000 1.015 65 H CA 2.608 58.659 56.048 0.005 0.000 1.429 65 H CB 0.553 30.318 29.762 0.005 0.000 1.429 65 H HN 0.904 nan 8.280 nan 0.000 0.585 66 G N 3.288 111.974 108.800 -0.190 0.000 2.179 66 G HA2 -0.271 3.711 3.960 0.038 0.000 0.257 66 G HA3 -0.271 3.711 3.960 0.038 0.000 0.257 66 G C -0.227 174.648 174.900 -0.041 0.000 1.010 66 G CA 0.565 45.612 45.100 -0.088 0.000 0.736 66 G HN 0.668 nan 8.290 nan 0.000 0.513 67 K N -0.378 119.996 120.400 -0.044 0.000 2.527 67 K HA 0.463 4.805 4.320 0.038 0.000 0.260 67 K C -2.874 173.709 176.600 -0.027 0.000 0.937 67 K CA -2.040 54.235 56.287 -0.021 0.000 0.826 67 K CB 2.372 34.874 32.500 0.002 0.000 1.359 67 K HN -0.059 nan 8.250 nan 0.000 0.434 68 P HA 0.019 nan 4.420 nan 0.000 0.267 68 P C -0.796 176.494 177.300 -0.016 0.000 1.200 68 P CA -0.041 63.044 63.100 -0.025 0.000 0.772 68 P CB 0.427 32.115 31.700 -0.020 0.000 0.855 69 T N 3.534 118.074 114.554 -0.023 0.000 2.814 69 T HA 0.167 4.540 4.350 0.038 0.000 0.297 69 T C 0.236 174.935 174.700 -0.002 0.000 0.956 69 T CA -0.271 61.823 62.100 -0.009 0.000 1.123 69 T CB 0.143 69.001 68.868 -0.017 0.000 0.902 69 T HN 0.230 nan 8.240 nan 0.000 0.528 70 K N 2.077 122.490 120.400 0.021 0.000 2.130 70 K HA 0.514 4.857 4.320 0.038 0.000 0.268 70 K C -0.671 175.970 176.600 0.068 0.000 0.983 70 K CA -0.826 55.483 56.287 0.036 0.000 0.893 70 K CB 1.651 34.174 32.500 0.039 0.000 1.066 70 K HN 0.268 nan 8.250 nan 0.000 0.450 71 V N 4.064 124.030 119.914 0.087 0.000 2.385 71 V HA 0.074 4.217 4.120 0.038 0.000 0.269 71 V C 0.117 176.305 176.094 0.158 0.000 1.043 71 V CA -0.793 61.598 62.300 0.152 0.000 0.906 71 V CB 0.468 32.397 31.823 0.178 0.000 0.995 71 V HN 0.689 nan 8.190 nan 0.000 0.467 72 N N 3.224 122.034 118.700 0.183 0.000 2.408 72 N HA 0.134 4.897 4.740 0.038 0.000 0.260 72 N C 0.063 175.661 175.510 0.148 0.000 1.242 72 N CA -0.449 52.683 53.050 0.136 0.000 0.959 72 N CB 0.370 38.919 38.487 0.103 0.000 1.201 72 N HN 0.620 nan 8.380 nan 0.000 0.511 73 N N 1.234 119.956 118.700 0.036 0.000 2.521 73 N HA 0.037 4.800 4.740 0.038 0.000 0.236 73 N C 0.569 175.980 175.510 -0.165 0.000 1.067 73 N CA -0.466 52.524 53.050 -0.100 0.000 0.939 73 N CB -0.447 37.992 38.487 -0.079 0.000 1.201 73 N HN 0.460 nan 8.380 nan 0.000 0.511 74 F N 0.782 120.679 119.950 -0.090 0.000 2.287 74 F HA 0.011 4.556 4.527 0.029 0.000 0.301 74 F C 1.174 176.805 175.800 -0.281 0.000 1.069 74 F CA 0.242 58.041 58.000 -0.334 0.000 1.372 74 F CB -0.677 37.887 39.000 -0.727 0.000 1.056 74 F HN 0.356 nan 8.300 nan 0.000 0.523 75 W N 1.336 122.360 121.300 -0.459 0.000 2.699 75 W HA 0.036 4.704 4.660 0.013 0.000 0.249 75 W C 1.811 178.249 176.519 -0.136 0.000 1.280 75 W CA 0.693 57.904 57.345 -0.225 0.000 1.345 75 W CB -0.062 29.230 29.460 -0.281 0.000 1.128 75 W HN 0.142 nan 8.180 nan 0.000 0.642 76 E N -1.658 118.575 120.200 0.055 0.000 2.413 76 E HA -0.034 4.338 4.350 0.038 0.000 0.203 76 E C 1.916 178.522 176.600 0.011 0.000 0.957 76 E CA 1.319 57.741 56.400 0.036 0.000 0.950 76 E CB 0.179 29.885 29.700 0.011 0.000 0.957 76 E HN 0.184 nan 8.360 nan 0.000 0.497 77 T N -2.203 112.340 114.554 -0.018 0.000 2.985 77 T HA 0.213 4.585 4.350 0.038 0.000 0.254 77 T C 0.955 175.612 174.700 -0.071 0.000 1.021 77 T CA -0.363 61.718 62.100 -0.032 0.000 0.957 77 T CB 0.525 69.379 68.868 -0.023 0.000 1.047 77 T HN -0.199 nan 8.240 nan 0.000 0.511 78 S N 0.744 116.373 115.700 -0.118 0.000 2.617 78 S HA 0.743 5.236 4.470 0.038 0.000 0.283 78 S C 0.668 175.209 174.600 -0.097 0.000 1.189 78 S CA -0.590 57.500 58.200 -0.183 0.000 1.036 78 S CB 1.444 64.412 63.200 -0.386 0.000 1.014 78 S HN 0.644 nan 8.310 nan 0.000 0.522 79 G N 0.141 108.890 108.800 -0.085 0.000 2.828 79 G HA2 0.481 4.463 3.960 0.038 0.000 0.244 79 G HA3 0.481 4.463 3.960 0.038 0.000 0.244 79 G C 0.599 175.482 174.900 -0.028 0.000 1.365 79 G CA -0.823 44.258 45.100 -0.032 0.000 1.041 79 G HN 0.628 nan 8.290 nan 0.000 0.560 80 L N 1.194 122.420 121.223 0.004 0.000 2.349 80 L HA -0.124 4.238 4.340 0.038 0.000 0.220 80 L C 2.705 179.578 176.870 0.005 0.000 1.130 80 L CA 1.052 55.903 54.840 0.017 0.000 0.791 80 L CB -0.401 41.679 42.059 0.036 0.000 0.918 80 L HN 0.640 nan 8.230 nan 0.000 0.444 81 N N 1.773 120.468 118.700 -0.007 0.000 2.348 81 N HA -0.207 4.556 4.740 0.038 0.000 0.185 81 N C 1.540 177.047 175.510 -0.005 0.000 1.019 81 N CA 1.644 54.694 53.050 0.000 0.000 0.880 81 N CB -0.438 38.051 38.487 0.004 0.000 0.965 81 N HN 0.518 nan 8.380 nan 0.000 0.437 82 I N -2.265 118.275 120.570 -0.051 0.000 3.793 82 I HA 0.159 4.352 4.170 0.038 0.000 0.315 82 I C 1.962 178.053 176.117 -0.044 0.000 1.275 82 I CA -0.149 61.117 61.300 -0.056 0.000 1.214 82 I CB -0.577 37.281 38.000 -0.236 0.000 1.018 82 I HN -0.107 nan 8.210 nan 0.000 0.439 83 L N 0.671 121.882 121.223 -0.021 0.000 2.013 83 L HA -0.213 4.150 4.340 0.038 0.000 0.212 83 L C 2.584 179.449 176.870 -0.008 0.000 1.073 83 L CA 1.849 56.689 54.840 0.000 0.000 0.753 83 L CB -0.651 41.424 42.059 0.028 0.000 0.890 83 L HN 0.341 nan 8.230 nan 0.000 0.432 84 E N -0.819 119.377 120.200 -0.006 0.000 2.110 84 E HA -0.172 4.200 4.350 0.038 0.000 0.193 84 E C 2.090 178.668 176.600 -0.037 0.000 0.988 84 E CA 1.644 58.035 56.400 -0.016 0.000 0.804 84 E CB -0.061 29.634 29.700 -0.008 0.000 0.745 84 E HN 0.469 nan 8.360 nan 0.000 0.458 85 T N 1.414 115.949 114.554 -0.033 0.000 2.821 85 T HA -0.071 4.301 4.350 0.038 0.000 0.267 85 T C 1.931 176.534 174.700 -0.163 0.000 1.046 85 T CA 0.626 62.683 62.100 -0.071 0.000 1.139 85 T CB -0.103 68.785 68.868 0.033 0.000 0.871 85 T HN 0.086 nan 8.240 nan 0.000 0.454 86 L N 0.803 121.941 121.223 -0.141 0.000 2.083 86 L HA -0.099 4.263 4.340 0.038 0.000 0.209 86 L C 3.020 179.794 176.870 -0.159 0.000 1.083 86 L CA 1.203 55.917 54.840 -0.209 0.000 0.752 86 L CB -0.647 41.366 42.059 -0.076 0.000 0.899 86 L HN 0.250 nan 8.230 nan 0.000 0.433 87 A N 0.190 122.968 122.820 -0.071 0.000 1.972 87 A HA -0.180 4.162 4.320 0.038 0.000 0.219 87 A C 2.347 179.934 177.584 0.004 0.000 1.169 87 A CA 1.360 53.384 52.037 -0.023 0.000 0.635 87 A CB -0.374 18.612 19.000 -0.024 0.000 0.810 87 A HN 0.367 nan 8.150 nan 0.000 0.446 88 R N -0.747 119.725 120.500 -0.047 0.000 2.153 88 R HA 0.179 4.542 4.340 0.038 0.000 0.218 88 R C 1.796 178.032 176.300 -0.106 0.000 1.072 88 R CA 0.874 56.982 56.100 0.013 0.000 0.990 88 R CB -0.304 29.965 30.300 -0.052 0.000 0.889 88 R HN 0.453 nan 8.270 nan 0.000 0.452 89 L N 0.078 121.086 121.223 -0.360 0.000 2.179 89 L HA -0.009 4.353 4.340 0.038 0.000 0.208 89 L C 0.518 177.052 176.870 -0.560 0.000 1.096 89 L CA 0.726 55.143 54.840 -0.706 0.000 0.779 89 L CB 0.117 41.331 42.059 -1.408 0.000 0.922 89 L HN 0.059 nan 8.230 nan 0.000 0.443 90 D N -1.432 118.801 120.400 -0.279 0.000 2.400 90 D HA 0.109 4.771 4.640 0.038 0.000 0.272 90 D C 0.972 177.353 176.300 0.135 0.000 1.220 90 D CA -0.261 53.750 54.000 0.018 0.000 0.897 90 D CB 0.366 41.301 40.800 0.225 0.000 1.134 90 D HN 0.190 nan 8.370 nan 0.000 0.507 91 H N 0.942 120.011 119.070 -0.002 0.000 2.352 91 H HA -0.089 4.489 4.556 0.036 0.000 0.299 91 H C 1.084 176.430 175.328 0.029 0.000 1.097 91 H CA 1.065 57.114 56.048 0.002 0.000 1.311 91 H CB 0.731 30.489 29.762 -0.007 0.000 1.377 91 H HN 0.433 nan 8.280 nan 0.000 0.504 92 E N 0.441 120.747 120.200 0.177 0.000 2.204 92 E HA -0.090 4.283 4.350 0.038 0.000 0.195 92 E C 1.710 178.379 176.600 0.114 0.000 0.990 92 E CA 0.965 57.438 56.400 0.122 0.000 0.821 92 E CB 0.121 29.884 29.700 0.105 0.000 0.750 92 E HN 0.277 nan 8.360 nan 0.000 0.477 93 S N 0.015 115.800 115.700 0.142 0.000 2.556 93 S HA 0.037 4.530 4.470 0.038 0.000 0.216 93 S C 1.816 176.490 174.600 0.125 0.000 0.970 93 S CA -0.189 58.096 58.200 0.142 0.000 0.912 93 S CB 0.541 63.860 63.200 0.197 0.000 0.790 93 S HN 0.025 nan 8.310 nan 0.000 0.504 94 V N 3.085 123.064 119.914 0.107 0.000 2.332 94 V HA -0.125 4.018 4.120 0.038 0.000 0.248 94 V C -0.681 175.466 176.094 0.090 0.000 1.055 94 V CA 1.843 64.192 62.300 0.082 0.000 1.038 94 V CB -1.445 30.404 31.823 0.044 0.000 0.651 94 V HN 0.320 nan 8.190 nan 0.000 0.450 95 P HA -0.203 nan 4.420 nan 0.000 0.216 95 P C 1.719 179.090 177.300 0.119 0.000 1.153 95 P CA 1.425 64.591 63.100 0.109 0.000 0.858 95 P CB 0.009 31.741 31.700 0.053 0.000 0.789 96 Q N -0.659 119.199 119.800 0.098 0.000 2.119 96 Q HA -0.124 4.239 4.340 0.038 0.000 0.201 96 Q C 1.930 177.984 176.000 0.091 0.000 0.972 96 Q CA 1.185 57.044 55.803 0.092 0.000 0.847 96 Q CB -1.299 27.490 28.738 0.086 0.000 0.903 96 Q HN 0.081 nan 8.270 nan 0.000 0.433 97 L N -0.192 121.091 121.223 0.100 0.000 2.046 97 L HA -0.083 4.280 4.340 0.038 0.000 0.208 97 L C 1.986 178.890 176.870 0.057 0.000 1.077 97 L CA 1.648 56.547 54.840 0.098 0.000 0.747 97 L CB -0.465 41.658 42.059 0.108 0.000 0.896 97 L HN 0.350 nan 8.230 nan 0.000 0.432 98 I N -0.517 120.079 120.570 0.042 0.000 2.179 98 I HA -0.287 3.906 4.170 0.038 0.000 0.242 98 I C 2.063 178.153 176.117 -0.046 0.000 1.088 98 I CA 1.395 62.674 61.300 -0.035 0.000 1.357 98 I CB -0.580 37.407 38.000 -0.023 0.000 1.051 98 I HN 0.284 nan 8.210 nan 0.000 0.409 99 D N 0.882 121.306 120.400 0.039 0.000 2.123 99 D HA -0.167 4.496 4.640 0.038 0.000 0.196 99 D C 1.900 178.204 176.300 0.007 0.000 0.992 99 D CA 1.158 55.179 54.000 0.035 0.000 0.833 99 D CB -0.449 40.401 40.800 0.085 0.000 0.954 99 D HN 0.302 nan 8.370 nan 0.000 0.455 100 N N 0.473 119.190 118.700 0.027 0.000 2.120 100 N HA -0.117 4.646 4.740 0.038 0.000 0.188 100 N C 1.878 177.399 175.510 0.018 0.000 1.024 100 N CA 0.295 53.362 53.050 0.029 0.000 0.852 100 N CB -0.413 38.106 38.487 0.054 0.000 1.003 100 N HN 0.169 nan 8.380 nan 0.000 0.424 101 L N 1.181 122.413 121.223 0.016 0.000 2.056 101 L HA 0.020 4.383 4.340 0.038 0.000 0.207 101 L C 1.978 178.849 176.870 0.002 0.000 1.078 101 L CA 1.196 56.050 54.840 0.024 0.000 0.749 101 L CB -0.552 41.531 42.059 0.040 0.000 0.901 101 L HN 0.101 nan 8.230 nan 0.000 0.433 102 L N -1.431 119.763 121.223 -0.048 0.000 2.083 102 L HA -0.180 4.183 4.340 0.038 0.000 0.209 102 L C 2.675 179.495 176.870 -0.082 0.000 1.083 102 L CA 1.409 56.200 54.840 -0.083 0.000 0.752 102 L CB -0.785 41.158 42.059 -0.195 0.000 0.899 102 L HN 0.339 nan 8.230 nan 0.000 0.433 103 S N -0.388 115.277 115.700 -0.057 0.000 2.368 103 S HA -0.136 4.357 4.470 0.038 0.000 0.225 103 S C 1.980 176.554 174.600 -0.044 0.000 1.030 103 S CA 1.123 59.295 58.200 -0.047 0.000 0.999 103 S CB -0.078 63.110 63.200 -0.020 0.000 0.844 103 S HN 0.174 nan 8.310 nan 0.000 0.459 104 V N 3.029 122.927 119.914 -0.027 0.000 2.295 104 V HA -0.126 4.016 4.120 0.038 0.000 0.246 104 V C 2.838 178.899 176.094 -0.056 0.000 1.049 104 V CA 2.039 64.329 62.300 -0.016 0.000 1.024 104 V CB -0.814 31.017 31.823 0.013 0.000 0.648 104 V HN 0.472 nan 8.190 nan 0.000 0.447 105 R N 0.178 120.613 120.500 -0.108 0.000 2.083 105 R HA -0.183 4.180 4.340 0.038 0.000 0.237 105 R C 2.247 178.400 176.300 -0.245 0.000 1.137 105 R CA 2.521 58.481 56.100 -0.233 0.000 0.951 105 R CB -0.934 29.139 30.300 -0.379 0.000 0.851 105 R HN 0.535 nan 8.270 nan 0.000 0.434 106 T N 1.881 116.327 114.554 -0.181 0.000 2.622 106 T HA -0.092 4.281 4.350 0.038 0.000 0.266 106 T C 1.694 176.312 174.700 -0.137 0.000 1.047 106 T CA 1.597 63.614 62.100 -0.137 0.000 1.159 106 T CB -0.300 68.503 68.868 -0.109 0.000 0.863 106 T HN 0.380 nan 8.240 nan 0.000 0.422 107 N N 0.957 119.596 118.700 -0.102 0.000 2.142 107 N HA 0.057 4.819 4.740 0.038 0.000 0.186 107 N C 1.969 177.424 175.510 -0.091 0.000 1.023 107 N CA 0.914 53.922 53.050 -0.070 0.000 0.852 107 N CB -0.249 38.230 38.487 -0.014 0.000 0.998 107 N HN 0.383 nan 8.380 nan 0.000 0.424 108 I N 1.141 121.655 120.570 -0.094 0.000 2.439 108 I HA -0.187 4.005 4.170 0.038 0.000 0.251 108 I C 2.370 178.197 176.117 -0.484 0.000 1.139 108 I CA 0.766 62.011 61.300 -0.092 0.000 1.438 108 I CB -0.279 37.788 38.000 0.112 0.000 1.085 108 I HN 0.137 nan 8.210 nan 0.000 0.427 109 S N 0.291 115.590 115.700 -0.668 0.000 2.423 109 S HA -0.170 4.323 4.470 0.038 0.000 0.231 109 S C 2.115 176.212 174.600 -0.837 0.000 1.014 109 S CA 1.391 58.762 58.200 -1.383 0.000 0.965 109 S CB -1.039 61.851 63.200 -0.517 0.000 0.785 109 S HN 0.583 nan 8.310 nan 0.000 0.495 110 T N 0.907 115.221 114.554 -0.401 0.000 2.833 110 T HA 0.013 4.385 4.350 0.038 0.000 0.269 110 T C 1.761 176.329 174.700 -0.221 0.000 1.054 110 T CA 1.271 63.249 62.100 -0.203 0.000 1.135 110 T CB -0.797 68.073 68.868 0.003 0.000 0.869 110 T HN 0.494 nan 8.240 nan 0.000 0.466 111 I N 1.196 121.585 120.570 -0.302 0.000 2.162 111 I HA 0.023 4.216 4.170 0.038 0.000 0.238 111 I C 2.409 178.334 176.117 -0.319 0.000 1.076 111 I CA 1.519 62.667 61.300 -0.254 0.000 1.353 111 I CB -0.484 37.380 38.000 -0.228 0.000 1.063 111 I HN 0.304 nan 8.210 nan 0.000 0.408 112 F N 0.582 120.245 119.950 -0.479 0.000 2.407 112 F HA 0.064 4.599 4.527 0.014 0.000 0.299 112 F C 2.050 177.681 175.800 -0.281 0.000 1.097 112 F CA 0.735 58.457 58.000 -0.464 0.000 1.422 112 F CB -1.236 37.390 39.000 -0.623 0.000 1.067 112 F HN -0.060 nan 8.300 nan 0.000 0.539 113 I N 0.608 121.015 120.570 -0.272 0.000 2.286 113 I HA -0.172 4.020 4.170 0.038 0.000 0.245 113 I C 2.860 178.620 176.117 -0.595 0.000 1.104 113 I CA 1.192 62.247 61.300 -0.409 0.000 1.397 113 I CB -0.462 37.227 38.000 -0.518 0.000 1.072 113 I HN 0.151 nan 8.210 nan 0.000 0.417 114 R N 0.776 121.054 120.500 -0.370 0.000 2.073 114 R HA -0.171 4.192 4.340 0.038 0.000 0.234 114 R C 2.212 178.461 176.300 -0.084 0.000 1.134 114 R CA 2.221 58.193 56.100 -0.213 0.000 0.952 114 R CB -0.343 29.901 30.300 -0.094 0.000 0.850 114 R HN 0.224 nan 8.270 nan 0.000 0.433 115 T N 0.694 115.215 114.554 -0.055 0.000 2.746 115 T HA -0.086 4.287 4.350 0.038 0.000 0.267 115 T C 1.845 176.588 174.700 0.072 0.000 1.039 115 T CA 1.313 63.426 62.100 0.022 0.000 1.142 115 T CB -0.309 68.586 68.868 0.045 0.000 0.866 115 T HN 0.480 nan 8.240 nan 0.000 0.444 116 A N 1.419 124.291 122.820 0.086 0.000 1.902 116 A HA -0.044 4.299 4.320 0.038 0.000 0.217 116 A C 1.939 179.709 177.584 0.311 0.000 1.181 116 A CA 1.321 53.476 52.037 0.197 0.000 0.623 116 A CB -0.919 18.200 19.000 0.198 0.000 0.818 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 F N 0.009 119.982 119.950 0.038 0.000 2.216 117 F HA -0.070 4.484 4.527 0.044 0.000 0.300 117 F C 2.513 178.312 175.800 -0.002 0.000 1.085 117 F CA 1.078 59.087 58.000 0.015 0.000 1.326 117 F CB -0.695 38.309 39.000 0.008 0.000 1.027 117 F HN 0.226 nan 8.300 nan 0.000 0.497 118 R N -0.630 119.980 120.500 0.182 0.000 2.080 118 R HA -0.045 4.318 4.340 0.038 0.000 0.222 118 R C 2.093 178.386 176.300 -0.012 0.000 1.107 118 R CA 0.789 56.932 56.100 0.072 0.000 0.980 118 R CB -0.164 30.165 30.300 0.048 0.000 0.879 118 R HN 0.193 nan 8.270 nan 0.000 0.439 119 Q N -0.457 119.306 119.800 -0.062 0.000 2.204 119 Q HA 0.050 4.412 4.340 0.038 0.000 0.198 119 Q C 0.280 175.924 176.000 -0.595 0.000 0.946 119 Q CA 1.109 56.722 55.803 -0.315 0.000 0.859 119 Q CB 0.587 29.124 28.738 -0.335 0.000 0.946 119 Q HN 0.455 nan 8.270 nan 0.000 0.474 120 H N -0.229 118.892 119.070 0.086 0.000 2.597 120 H HA 0.186 4.764 4.556 0.036 0.000 0.225 120 H C -1.796 173.577 175.328 0.076 0.000 1.422 120 H CA -1.434 54.656 56.048 0.070 0.000 1.335 120 H CB 1.179 30.983 29.762 0.069 0.000 1.783 120 H HN 0.053 nan 8.280 nan 0.000 0.513 121 P HA -0.179 nan 4.420 nan 0.000 0.218 121 P C 1.210 178.525 177.300 0.024 0.000 1.148 121 P CA 1.278 64.408 63.100 0.050 0.000 0.822 121 P CB 0.460 32.146 31.700 -0.023 0.000 0.784 122 D N 0.960 121.387 120.400 0.045 0.000 2.117 122 D HA -0.188 4.475 4.640 0.038 0.000 0.197 122 D C 1.597 177.913 176.300 0.027 0.000 0.987 122 D CA 1.437 55.451 54.000 0.022 0.000 0.829 122 D CB -0.765 40.053 40.800 0.029 0.000 0.961 122 D HN 0.079 nan 8.370 nan 0.000 0.460 123 K N 1.013 121.452 120.400 0.065 0.000 2.097 123 K HA 0.143 4.486 4.320 0.038 0.000 0.205 123 K C 2.272 178.902 176.600 0.050 0.000 1.050 123 K CA 1.424 57.737 56.287 0.043 0.000 0.938 123 K CB -0.720 31.806 32.500 0.044 0.000 0.718 123 K HN 0.262 nan 8.250 nan 0.000 0.442 124 A N 0.965 123.844 122.820 0.099 0.000 1.902 124 A HA -0.207 4.136 4.320 0.038 0.000 0.217 124 A C 2.022 179.623 177.584 0.029 0.000 1.181 124 A CA 1.363 53.476 52.037 0.127 0.000 0.623 124 A CB -0.380 18.791 19.000 0.285 0.000 0.818 124 A HN 0.216 nan 8.150 nan 0.000 0.443 125 Q N -0.593 119.191 119.800 -0.027 0.000 2.119 125 Q HA -0.196 4.167 4.340 0.038 0.000 0.201 125 Q C 1.994 177.963 176.000 -0.052 0.000 0.972 125 Q CA 1.631 57.394 55.803 -0.066 0.000 0.847 125 Q CB -0.368 28.321 28.738 -0.081 0.000 0.903 125 Q HN 0.907 nan 8.270 nan 0.000 0.433 126 E N 0.293 120.470 120.200 -0.038 0.000 2.077 126 E HA -0.146 4.226 4.350 0.038 0.000 0.193 126 E C 2.055 178.620 176.600 -0.059 0.000 0.989 126 E CA 1.164 57.537 56.400 -0.044 0.000 0.800 126 E CB 0.220 29.898 29.700 -0.037 0.000 0.746 126 E HN 0.085 nan 8.360 nan 0.000 0.452 127 V N 1.278 121.158 119.914 -0.056 0.000 2.295 127 V HA -0.274 3.868 4.120 0.038 0.000 0.246 127 V C 2.484 178.498 176.094 -0.133 0.000 1.049 127 V CA 1.649 63.896 62.300 -0.088 0.000 1.024 127 V CB -0.455 31.326 31.823 -0.069 0.000 0.648 127 V HN 0.344 nan 8.190 nan 0.000 0.447 128 L N 0.196 121.352 121.223 -0.112 0.000 2.131 128 L HA -0.128 4.234 4.340 0.038 0.000 0.210 128 L C 2.563 179.377 176.870 -0.094 0.000 1.092 128 L CA 1.372 56.133 54.840 -0.132 0.000 0.759 128 L CB -0.702 41.314 42.059 -0.072 0.000 0.903 128 L HN 0.360 nan 8.230 nan 0.000 0.435 129 A N -0.156 122.620 122.820 -0.072 0.000 2.172 129 A HA -0.149 4.194 4.320 0.038 0.000 0.216 129 A C 2.309 179.855 177.584 -0.063 0.000 1.154 129 A CA 1.614 53.620 52.037 -0.051 0.000 0.701 129 A CB -0.819 18.150 19.000 -0.051 0.000 0.789 129 A HN 0.526 nan 8.150 nan 0.000 0.465 130 T N -3.004 111.489 114.554 -0.102 0.000 3.051 130 T HA 0.190 4.562 4.350 0.038 0.000 0.269 130 T C 1.605 176.224 174.700 -0.134 0.000 1.127 130 T CA 1.089 63.120 62.100 -0.114 0.000 1.107 130 T CB -0.286 68.501 68.868 -0.136 0.000 0.898 130 T HN 0.481 nan 8.240 nan 0.000 0.517 131 A N 1.888 124.628 122.820 -0.132 0.000 2.119 131 A HA 0.108 4.451 4.320 0.038 0.000 0.217 131 A C 1.108 178.681 177.584 -0.019 0.000 1.153 131 A CA -0.042 51.928 52.037 -0.112 0.000 0.692 131 A CB -0.459 18.540 19.000 -0.002 0.000 0.799 131 A HN 0.523 nan 8.150 nan 0.000 0.458 132 N N 1.480 120.184 118.700 0.007 0.000 2.483 132 N HA 0.112 4.875 4.740 0.038 0.000 0.264 132 N C 0.002 175.514 175.510 0.002 0.000 1.197 132 N CA 0.364 53.431 53.050 0.030 0.000 0.927 132 N CB 0.466 38.959 38.487 0.010 0.000 1.065 132 N HN 0.282 nan 8.380 nan 0.000 0.461 133 E N -2.113 118.102 120.200 0.025 0.000 3.673 133 E HA -0.189 4.183 4.350 0.038 0.000 0.309 133 E C -0.053 176.551 176.600 0.007 0.000 0.819 133 E CA 0.358 56.771 56.400 0.020 0.000 1.111 133 E CB -1.784 27.921 29.700 0.008 0.000 1.561 133 E HN 0.437 nan 8.360 nan 0.000 0.450 134 V N 0.775 120.670 119.914 -0.032 0.000 2.694 134 V HA 0.274 4.416 4.120 0.038 0.000 0.306 134 V C 0.833 176.941 176.094 0.024 0.000 1.054 134 V CA 0.672 62.914 62.300 -0.097 0.000 1.161 134 V CB 0.903 32.516 31.823 -0.350 0.000 0.916 134 V HN 0.336 nan 8.190 nan 0.000 0.490 135 A N 4.474 127.335 122.820 0.068 0.000 2.462 135 A HA 0.207 4.550 4.320 0.038 0.000 0.243 135 A C 0.524 178.316 177.584 0.347 0.000 1.076 135 A CA 0.058 52.223 52.037 0.213 0.000 0.773 135 A CB 0.015 19.154 19.000 0.232 0.000 1.010 135 A HN 0.997 nan 8.150 nan 0.000 0.493 136 D N 0.926 121.492 120.400 0.276 0.000 2.934 136 D HA 0.305 4.967 4.640 0.038 0.000 0.237 136 D C -0.369 175.817 176.300 -0.189 0.000 1.158 136 D CA 0.549 54.623 54.000 0.122 0.000 0.971 136 D CB -0.680 40.101 40.800 -0.031 0.000 1.123 136 D HN 0.595 nan 8.370 nan 0.000 0.467 137 H N -1.095 118.108 119.070 0.221 0.000 2.928 137 H HA 0.560 5.139 4.556 0.037 0.000 0.371 137 H C 0.829 176.277 175.328 0.199 0.000 1.186 137 H CA -0.421 55.714 56.048 0.145 0.000 1.134 137 H CB 1.876 31.702 29.762 0.106 0.000 1.824 137 H HN -0.023 nan 8.280 nan 0.000 0.554 138 A N 0.893 123.868 122.820 0.259 0.000 1.865 138 A HA -0.225 4.117 4.320 0.038 0.000 0.217 138 A C 1.520 179.270 177.584 0.277 0.000 1.191 138 A CA 2.232 54.426 52.037 0.261 0.000 0.623 138 A CB -0.443 18.661 19.000 0.174 0.000 0.826 138 A HN 0.798 nan 8.150 nan 0.000 0.444 139 D N -0.000 120.522 120.400 0.204 0.000 2.117 139 D HA -0.066 4.597 4.640 0.038 0.000 0.197 139 D C 2.220 178.613 176.300 0.154 0.000 0.987 139 D CA 1.553 55.646 54.000 0.156 0.000 0.829 139 D CB -0.515 40.341 40.800 0.092 0.000 0.961 139 D HN 0.446 nan 8.370 nan 0.000 0.460 140 A N 0.191 123.112 122.820 0.168 0.000 1.877 140 A HA -0.153 4.190 4.320 0.038 0.000 0.216 140 A C 2.089 179.691 177.584 0.030 0.000 1.186 140 A CA 0.983 53.079 52.037 0.099 0.000 0.620 140 A CB -0.951 18.124 19.000 0.124 0.000 0.822 140 A HN 0.137 nan 8.150 nan 0.000 0.443 141 F N 0.080 119.998 119.950 -0.054 0.000 2.186 141 F HA -0.017 4.531 4.527 0.036 0.000 0.299 141 F C 2.753 178.385 175.800 -0.280 0.000 1.090 141 F CA 0.901 58.725 58.000 -0.294 0.000 1.307 141 F CB -0.357 38.270 39.000 -0.621 0.000 1.019 141 F HN 0.259 nan 8.300 nan 0.000 0.489 142 A N -0.188 122.755 122.820 0.206 0.000 1.908 142 A HA -0.178 4.165 4.320 0.038 0.000 0.218 142 A C 2.215 179.981 177.584 0.302 0.000 1.181 142 A CA 1.783 54.050 52.037 0.384 0.000 0.627 142 A CB -0.516 18.699 19.000 0.359 0.000 0.818 142 A HN 0.276 nan 8.150 nan 0.000 0.445 143 E N -0.549 119.768 120.200 0.196 0.000 2.072 143 E HA -0.138 4.235 4.350 0.038 0.000 0.190 143 E C 2.048 178.748 176.600 0.167 0.000 0.982 143 E CA 1.149 57.667 56.400 0.196 0.000 0.803 143 E CB -0.603 29.166 29.700 0.115 0.000 0.755 143 E HN 0.535 nan 8.360 nan 0.000 0.453 144 L N 1.977 123.210 121.223 0.016 0.000 2.012 144 L HA -0.217 4.146 4.340 0.038 0.000 0.210 144 L C 2.009 178.851 176.870 -0.046 0.000 1.073 144 L CA 2.367 57.142 54.840 -0.108 0.000 0.748 144 L CB -0.658 41.203 42.059 -0.330 0.000 0.891 144 L HN 0.005 nan 8.230 nan 0.000 0.431 145 D N -2.030 118.440 120.400 0.117 0.000 2.104 145 D HA -0.331 4.332 4.640 0.038 0.000 0.194 145 D C 2.155 178.791 176.300 0.560 0.000 0.994 145 D CA 1.760 56.007 54.000 0.412 0.000 0.830 145 D CB -0.376 40.856 40.800 0.720 0.000 0.959 145 D HN 0.531 nan 8.370 nan 0.000 0.452 146 Y N 0.967 121.566 120.300 0.498 0.000 2.181 146 Y HA -0.159 4.406 4.550 0.025 0.000 0.288 146 Y C 1.856 177.921 175.900 0.275 0.000 1.146 146 Y CA 1.723 60.114 58.100 0.486 0.000 1.164 146 Y CB -0.490 38.223 38.460 0.423 0.000 0.982 146 Y HN -0.012 nan 8.280 nan 0.000 0.515 147 N N 0.631 119.357 118.700 0.044 0.000 2.223 147 N HA -0.170 4.593 4.740 0.038 0.000 0.185 147 N C 1.940 177.349 175.510 -0.169 0.000 1.016 147 N CA 1.755 54.738 53.050 -0.111 0.000 0.863 147 N CB -0.316 38.165 38.487 -0.010 0.000 0.983 147 N HN 0.478 nan 8.380 nan 0.000 0.429 148 I N -0.342 120.120 120.570 -0.179 0.000 2.233 148 I HA -0.206 3.986 4.170 0.038 0.000 0.243 148 I C 1.645 177.625 176.117 -0.227 0.000 1.093 148 I CA 0.918 62.042 61.300 -0.293 0.000 1.380 148 I CB -0.231 37.420 38.000 -0.582 0.000 1.067 148 I HN -0.034 nan 8.210 nan 0.000 0.413 149 F N 0.702 120.638 119.950 -0.023 0.000 2.146 149 F HA -0.181 4.373 4.527 0.044 0.000 0.298 149 F C 2.776 178.497 175.800 -0.131 0.000 1.096 149 F CA 1.350 59.386 58.000 0.060 0.000 1.275 149 F CB -0.330 38.724 39.000 0.092 0.000 1.008 149 F HN -0.072 nan 8.300 nan 0.000 0.480 150 R N 0.546 120.938 120.500 -0.179 0.000 2.075 150 R HA -0.091 4.272 4.340 0.038 0.000 0.232 150 R C 2.438 178.705 176.300 -0.054 0.000 1.126 150 R CA 1.434 57.389 56.100 -0.241 0.000 0.963 150 R CB -0.874 29.159 30.300 -0.444 0.000 0.858 150 R HN 0.342 nan 8.270 nan 0.000 0.435 151 G N 1.104 109.865 108.800 -0.066 0.000 2.418 151 G HA2 -0.218 3.765 3.960 0.038 0.000 0.217 151 G HA3 -0.218 3.765 3.960 0.038 0.000 0.217 151 G C 1.454 176.360 174.900 0.011 0.000 1.158 151 G CA 0.616 45.710 45.100 -0.009 0.000 0.771 151 G HN 0.247 nan 8.290 nan 0.000 0.545 152 L N 0.558 121.773 121.223 -0.013 0.000 2.141 152 L HA 0.023 4.385 4.340 0.038 0.000 0.209 152 L C 3.370 180.198 176.870 -0.069 0.000 1.094 152 L CA 0.728 55.605 54.840 0.060 0.000 0.763 152 L CB -0.333 41.829 42.059 0.171 0.000 0.908 152 L HN 0.307 nan 8.230 nan 0.000 0.437 153 A N 0.093 122.598 122.820 -0.526 0.000 1.877 153 A HA -0.207 4.135 4.320 0.038 0.000 0.216 153 A C 2.032 179.352 177.584 -0.440 0.000 1.186 153 A CA 1.530 52.907 52.037 -1.099 0.000 0.620 153 A CB -0.801 17.402 19.000 -1.328 0.000 0.822 153 A HN 0.310 nan 8.150 nan 0.000 0.443 154 F N 0.004 119.824 119.950 -0.216 0.000 2.259 154 F HA -0.002 4.560 4.527 0.058 0.000 0.298 154 F C 2.672 178.439 175.800 -0.055 0.000 1.088 154 F CA 0.848 58.786 58.000 -0.104 0.000 1.358 154 F CB -0.134 38.805 39.000 -0.102 0.000 1.040 154 F HN 0.253 nan 8.300 nan 0.000 0.505 155 A N -0.287 122.612 122.820 0.131 0.000 2.125 155 A HA -0.165 4.178 4.320 0.038 0.000 0.219 155 A C 2.250 179.962 177.584 0.213 0.000 1.156 155 A CA 1.531 53.645 52.037 0.129 0.000 0.671 155 A CB -1.020 18.061 19.000 0.135 0.000 0.794 155 A HN 0.396 nan 8.150 nan 0.000 0.459 156 S N -1.709 114.091 115.700 0.167 0.000 2.447 156 S HA 0.247 4.740 4.470 0.038 0.000 0.233 156 S C 1.646 176.411 174.600 0.275 0.000 1.006 156 S CA 1.379 59.700 58.200 0.202 0.000 0.957 156 S CB -0.472 62.818 63.200 0.150 0.000 0.773 156 S HN 1.884 nan 8.310 nan 0.000 0.507 157 G N 1.155 110.100 108.800 0.242 0.000 2.194 157 G HA2 -0.240 3.742 3.960 0.038 0.000 0.236 157 G HA3 -0.240 3.742 3.960 0.038 0.000 0.236 157 G C -0.054 174.938 174.900 0.153 0.000 0.987 157 G CA 0.081 45.319 45.100 0.231 0.000 0.635 157 G HN 0.667 nan 8.290 nan 0.000 0.520 158 N N 1.167 119.953 118.700 0.143 0.000 2.621 158 N HA 0.408 5.170 4.740 0.038 0.000 0.237 158 N C -0.833 174.661 175.510 -0.027 0.000 0.997 158 N CA -1.738 51.364 53.050 0.088 0.000 0.918 158 N CB 1.917 40.512 38.487 0.180 0.000 1.122 158 N HN 0.125 nan 8.380 nan 0.000 0.510 159 P HA -0.072 nan 4.420 nan 0.000 0.228 159 P C 1.407 178.495 177.300 -0.353 0.000 1.151 159 P CA 0.681 63.655 63.100 -0.211 0.000 0.770 159 P CB 0.538 32.293 31.700 0.091 0.000 0.786 160 I N -1.782 118.625 120.570 -0.271 0.000 2.394 160 I HA -0.229 3.963 4.170 0.038 0.000 0.251 160 I C 2.354 178.239 176.117 -0.387 0.000 1.136 160 I CA 1.394 62.510 61.300 -0.306 0.000 1.425 160 I CB -0.767 37.046 38.000 -0.310 0.000 1.079 160 I HN -0.097 nan 8.210 nan 0.000 0.425 161 Y N 0.879 121.005 120.300 -0.290 0.000 2.293 161 Y HA -0.124 4.443 4.550 0.028 0.000 0.291 161 Y C 2.661 178.240 175.900 -0.534 0.000 1.137 161 Y CA 1.062 58.967 58.100 -0.325 0.000 1.202 161 Y CB -0.605 37.651 38.460 -0.340 0.000 0.990 161 Y HN 0.142 nan 8.280 nan 0.000 0.537 162 G N -0.070 108.279 108.800 -0.751 0.000 2.408 162 G HA2 -0.197 3.786 3.960 0.038 0.000 0.217 162 G HA3 -0.197 3.786 3.960 0.038 0.000 0.217 162 G C 1.573 176.239 174.900 -0.389 0.000 1.150 162 G CA 0.760 45.193 45.100 -1.112 0.000 0.776 162 G HN 0.324 nan 8.290 nan 0.000 0.542 163 L N 0.052 121.112 121.223 -0.271 0.000 2.131 163 L HA 0.009 4.371 4.340 0.038 0.000 0.210 163 L C 2.801 179.656 176.870 -0.026 0.000 1.092 163 L CA 0.550 55.356 54.840 -0.056 0.000 0.759 163 L CB -0.320 41.707 42.059 -0.053 0.000 0.903 163 L HN 0.206 nan 8.230 nan 0.000 0.435 164 I N -0.697 119.836 120.570 -0.061 0.000 2.202 164 I HA -0.288 3.905 4.170 0.038 0.000 0.242 164 I C 2.411 178.552 176.117 0.039 0.000 1.091 164 I CA 0.932 62.233 61.300 0.002 0.000 1.368 164 I CB -0.175 37.844 38.000 0.033 0.000 1.058 164 I HN 0.223 nan 8.210 nan 0.000 0.410 165 L N 0.718 121.949 121.223 0.013 0.000 2.083 165 L HA -0.207 4.156 4.340 0.038 0.000 0.209 165 L C 2.247 179.265 176.870 0.246 0.000 1.083 165 L CA 1.782 56.674 54.840 0.085 0.000 0.752 165 L CB -1.507 40.529 42.059 -0.040 0.000 0.899 165 L HN 0.352 nan 8.230 nan 0.000 0.433 166 N N 0.360 119.182 118.700 0.204 0.000 2.104 166 N HA -0.143 4.619 4.740 0.038 0.000 0.190 166 N C 1.841 177.440 175.510 0.148 0.000 1.024 166 N CA 1.531 54.724 53.050 0.239 0.000 0.853 166 N CB -0.549 38.049 38.487 0.186 0.000 1.008 166 N HN 0.354 nan 8.380 nan 0.000 0.424 167 G N 0.166 109.027 108.800 0.102 0.000 2.443 167 G HA2 -0.149 3.834 3.960 0.038 0.000 0.219 167 G HA3 -0.149 3.834 3.960 0.038 0.000 0.219 167 G C 1.482 176.425 174.900 0.072 0.000 1.131 167 G CA 0.308 45.449 45.100 0.069 0.000 0.775 167 G HN 0.249 nan 8.290 nan 0.000 0.547 168 M N -0.189 119.472 119.600 0.101 0.000 2.447 168 M HA 0.154 4.657 4.480 0.038 0.000 0.264 168 M C 2.308 178.682 176.300 0.123 0.000 1.095 168 M CA 0.548 55.913 55.300 0.108 0.000 1.125 168 M CB 0.013 32.664 32.600 0.086 0.000 1.389 168 M HN 0.138 nan 8.290 nan 0.000 0.459 169 K N 0.940 121.379 120.400 0.066 0.000 2.052 169 K HA -0.212 4.131 4.320 0.038 0.000 0.215 169 K C 1.911 178.437 176.600 -0.124 0.000 1.053 169 K CA 2.000 58.149 56.287 -0.229 0.000 0.934 169 K CB -0.537 31.676 32.500 -0.478 0.000 0.717 169 K HN 0.409 nan 8.250 nan 0.000 0.450 170 G N 1.486 110.253 108.800 -0.056 0.000 2.586 170 G HA2 -0.309 3.674 3.960 0.038 0.000 0.218 170 G HA3 -0.309 3.674 3.960 0.038 0.000 0.218 170 G C 1.385 176.284 174.900 -0.002 0.000 1.216 170 G CA 1.194 46.277 45.100 -0.028 0.000 0.786 170 G HN 0.349 nan 8.290 nan 0.000 0.583 171 L N -1.019 120.217 121.223 0.022 0.000 2.109 171 L HA 0.149 4.512 4.340 0.038 0.000 0.207 171 L C 2.489 179.369 176.870 0.018 0.000 1.086 171 L CA 1.370 56.218 54.840 0.013 0.000 0.760 171 L CB -0.742 41.327 42.059 0.017 0.000 0.910 171 L HN 0.349 nan 8.230 nan 0.000 0.437 172 Y N 0.401 120.678 120.300 -0.039 0.000 2.145 172 Y HA -0.276 4.304 4.550 0.050 0.000 0.286 172 Y C 2.666 178.578 175.900 0.020 0.000 1.145 172 Y CA 2.450 60.540 58.100 -0.016 0.000 1.148 172 Y CB -0.617 37.886 38.460 0.071 0.000 0.981 172 Y HN 0.421 nan 8.280 nan 0.000 0.507 173 T N -1.960 112.619 114.554 0.042 0.000 2.951 173 T HA -0.119 4.254 4.350 0.038 0.000 0.268 173 T C 2.012 176.723 174.700 0.019 0.000 1.073 173 T CA 1.164 63.281 62.100 0.028 0.000 1.134 173 T CB -0.389 68.492 68.868 0.022 0.000 0.884 173 T HN 0.324 nan 8.240 nan 0.000 0.479 174 R N 0.725 121.225 120.500 0.001 0.000 2.081 174 R HA 0.088 4.451 4.340 0.038 0.000 0.235 174 R C 2.402 178.735 176.300 0.055 0.000 1.131 174 R CA 1.385 57.516 56.100 0.052 0.000 0.960 174 R CB -0.496 29.811 30.300 0.012 0.000 0.856 174 R HN 0.460 nan 8.270 nan 0.000 0.436 175 I N -0.203 120.281 120.570 -0.144 0.000 2.179 175 I HA -0.200 3.992 4.170 0.038 0.000 0.242 175 I C 2.456 178.446 176.117 -0.211 0.000 1.088 175 I CA 1.526 62.618 61.300 -0.345 0.000 1.357 175 I CB -0.658 36.949 38.000 -0.654 0.000 1.051 175 I HN 0.406 nan 8.210 nan 0.000 0.409 176 G N 0.712 109.406 108.800 -0.177 0.000 2.440 176 G HA2 -0.248 3.735 3.960 0.038 0.000 0.218 176 G HA3 -0.248 3.735 3.960 0.038 0.000 0.218 176 G C 1.785 176.872 174.900 0.313 0.000 1.154 176 G CA 0.522 45.677 45.100 0.092 0.000 0.767 176 G HN 0.318 nan 8.290 nan 0.000 0.552 177 R N -0.797 119.849 120.500 0.244 0.000 2.193 177 R HA -0.043 4.319 4.340 0.038 0.000 0.229 177 R C 2.194 178.550 176.300 0.092 0.000 1.110 177 R CA 1.294 57.507 56.100 0.188 0.000 0.988 177 R CB -0.232 30.128 30.300 0.100 0.000 0.871 177 R HN 0.497 nan 8.270 nan 0.000 0.458 178 H N -1.881 117.282 119.070 0.155 0.000 2.388 178 H HA -0.040 4.538 4.556 0.038 0.000 0.304 178 H C 1.470 176.947 175.328 0.249 0.000 1.049 178 H CA 0.997 57.165 56.048 0.199 0.000 1.371 178 H CB -0.315 29.606 29.762 0.265 0.000 1.436 178 H HN 0.111 nan 8.280 nan 0.000 0.544 179 Y N 0.765 121.197 120.300 0.220 0.000 2.128 179 Y HA -0.232 4.344 4.550 0.042 0.000 0.284 179 Y C 1.203 177.037 175.900 -0.110 0.000 1.154 179 Y CA 1.467 59.599 58.100 0.053 0.000 1.149 179 Y CB -0.757 37.491 38.460 -0.353 0.000 0.976 179 Y HN 0.137 nan 8.280 nan 0.000 0.505 180 F N -0.204 119.745 119.950 -0.002 0.000 2.816 180 F HA 0.118 4.666 4.527 0.035 0.000 0.302 180 F C 2.148 177.865 175.800 -0.138 0.000 1.178 180 F CA 0.239 58.146 58.000 -0.156 0.000 1.421 180 F CB -0.302 38.733 39.000 0.057 0.000 1.114 180 F HN 0.176 nan 8.300 nan 0.000 0.573 181 A N -0.564 122.280 122.820 0.039 0.000 2.119 181 A HA -0.093 4.250 4.320 0.038 0.000 0.216 181 A C 1.132 178.682 177.584 -0.057 0.000 1.152 181 A CA 0.318 52.361 52.037 0.009 0.000 0.708 181 A CB -0.362 18.647 19.000 0.015 0.000 0.805 181 A HN 0.234 nan 8.150 nan 0.000 0.460 182 N N 0.309 118.934 118.700 -0.124 0.000 2.408 182 N HA 0.213 4.976 4.740 0.038 0.000 0.257 182 N C -2.179 173.223 175.510 -0.180 0.000 1.064 182 N CA -2.087 50.869 53.050 -0.157 0.000 0.952 182 N CB 1.365 39.723 38.487 -0.215 0.000 1.093 182 N HN -0.100 nan 8.380 nan 0.000 0.490 183 P HA -0.140 nan 4.420 nan 0.000 0.216 183 P C 0.894 178.104 177.300 -0.150 0.000 1.150 183 P CA 1.114 64.123 63.100 -0.153 0.000 0.843 183 P CB 0.376 32.010 31.700 -0.110 0.000 0.787 184 E N -0.542 119.585 120.200 -0.122 0.000 2.150 184 E HA -0.164 4.208 4.350 0.038 0.000 0.193 184 E C 1.915 178.457 176.600 -0.097 0.000 0.985 184 E CA 0.936 57.283 56.400 -0.088 0.000 0.814 184 E CB -0.377 29.286 29.700 -0.061 0.000 0.752 184 E HN 0.076 nan 8.360 nan 0.000 0.466 185 A N 1.386 124.079 122.820 -0.212 0.000 1.902 185 A HA -0.186 4.157 4.320 0.038 0.000 0.217 185 A C 2.111 179.715 177.584 0.034 0.000 1.181 185 A CA 1.304 53.157 52.037 -0.307 0.000 0.623 185 A CB -0.384 17.918 19.000 -1.164 0.000 0.818 185 A HN 0.162 nan 8.150 nan 0.000 0.443 186 R N -0.721 119.702 120.500 -0.129 0.000 2.075 186 R HA -0.092 4.271 4.340 0.038 0.000 0.232 186 R C 2.649 178.829 176.300 -0.201 0.000 1.126 186 R CA 1.443 57.235 56.100 -0.514 0.000 0.963 186 R CB -0.528 29.087 30.300 -1.141 0.000 0.858 186 R HN 0.563 nan 8.270 nan 0.000 0.435 187 S N 1.182 116.816 115.700 -0.111 0.000 2.356 187 S HA -0.137 4.356 4.470 0.038 0.000 0.223 187 S C 1.961 176.588 174.600 0.045 0.000 1.032 187 S CA 1.050 59.241 58.200 -0.016 0.000 1.005 187 S CB -0.173 63.017 63.200 -0.016 0.000 0.867 187 S HN 0.224 nan 8.310 nan 0.000 0.449 188 L N 1.711 122.990 121.223 0.093 0.000 2.079 188 L HA 0.067 4.430 4.340 0.038 0.000 0.210 188 L C 2.526 179.533 176.870 0.229 0.000 1.081 188 L CA 2.018 56.966 54.840 0.180 0.000 0.752 188 L CB -1.072 41.118 42.059 0.219 0.000 0.896 188 L HN 0.372 nan 8.230 nan 0.000 0.433 189 A N -0.615 122.353 122.820 0.247 0.000 1.877 189 A HA -0.168 4.175 4.320 0.038 0.000 0.216 189 A C 2.248 179.483 177.584 -0.581 0.000 1.186 189 A CA 1.918 53.936 52.037 -0.033 0.000 0.620 189 A CB -0.887 18.315 19.000 0.338 0.000 0.822 189 A HN 0.475 nan 8.150 nan 0.000 0.443 190 L N -0.694 120.416 121.223 -0.189 0.000 2.046 190 L HA -0.157 4.206 4.340 0.038 0.000 0.208 190 L C 2.824 179.414 176.870 -0.467 0.000 1.077 190 L CA 1.157 55.828 54.840 -0.282 0.000 0.747 190 L CB -0.882 41.128 42.059 -0.081 0.000 0.896 190 L HN 0.516 nan 8.230 nan 0.000 0.432 191 G N -0.396 108.292 108.800 -0.186 0.000 2.422 191 G HA2 -0.328 3.655 3.960 0.038 0.000 0.218 191 G HA3 -0.328 3.655 3.960 0.038 0.000 0.218 191 G C 1.453 176.359 174.900 0.009 0.000 1.146 191 G CA 0.524 45.599 45.100 -0.041 0.000 0.769 191 G HN 0.291 nan 8.290 nan 0.000 0.547 192 F N 0.898 120.700 119.950 -0.248 0.000 2.113 192 F HA 0.021 4.569 4.527 0.034 0.000 0.297 192 F C 2.514 178.215 175.800 -0.165 0.000 1.103 192 F CA 0.915 58.751 58.000 -0.273 0.000 1.248 192 F CB -0.476 38.126 39.000 -0.663 0.000 0.999 192 F HN 0.293 nan 8.300 nan 0.000 0.475 193 Y N -0.754 119.392 120.300 -0.257 0.000 2.224 193 Y HA -0.266 4.306 4.550 0.036 0.000 0.289 193 Y C 2.682 178.518 175.900 -0.108 0.000 1.146 193 Y CA 1.524 59.437 58.100 -0.310 0.000 1.182 193 Y CB -0.927 37.426 38.460 -0.179 0.000 0.983 193 Y HN 0.211 nan 8.280 nan 0.000 0.524 194 H N -0.432 118.657 119.070 0.032 0.000 2.357 194 H HA -0.144 4.434 4.556 0.038 0.000 0.301 194 H C 2.156 177.468 175.328 -0.028 0.000 1.082 194 H CA 1.026 57.079 56.048 0.008 0.000 1.342 194 H CB 0.072 29.853 29.762 0.032 0.000 1.389 194 H HN 0.048 nan 8.280 nan 0.000 0.511 195 K N 1.569 122.026 120.400 0.094 0.000 2.057 195 K HA -0.080 4.263 4.320 0.038 0.000 0.206 195 K C 2.028 178.627 176.600 -0.002 0.000 1.050 195 K CA 0.915 57.234 56.287 0.052 0.000 0.935 195 K CB -0.451 32.102 32.500 0.088 0.000 0.715 195 K HN 0.226 nan 8.250 nan 0.000 0.439 196 L N 0.231 121.396 121.223 -0.096 0.000 2.042 196 L HA -0.187 4.176 4.340 0.038 0.000 0.210 196 L C 2.517 179.351 176.870 -0.060 0.000 1.076 196 L CA 1.662 56.491 54.840 -0.019 0.000 0.749 196 L CB -0.707 41.261 42.059 -0.151 0.000 0.893 196 L HN 0.321 nan 8.230 nan 0.000 0.432 197 S N -0.317 115.332 115.700 -0.086 0.000 2.368 197 S HA -0.200 4.293 4.470 0.038 0.000 0.225 197 S C 2.115 176.607 174.600 -0.180 0.000 1.030 197 S CA 1.308 59.414 58.200 -0.156 0.000 0.999 197 S CB -0.072 63.083 63.200 -0.075 0.000 0.844 197 S HN 0.447 nan 8.310 nan 0.000 0.459 198 A N 1.403 124.166 122.820 -0.095 0.000 1.902 198 A HA 0.068 4.411 4.320 0.038 0.000 0.217 198 A C 2.228 179.757 177.584 -0.092 0.000 1.181 198 A CA 1.428 53.419 52.037 -0.076 0.000 0.623 198 A CB -0.787 18.199 19.000 -0.023 0.000 0.818 198 A HN 0.583 nan 8.150 nan 0.000 0.443 199 L N -1.043 120.139 121.223 -0.070 0.000 2.093 199 L HA -0.216 4.146 4.340 0.038 0.000 0.208 199 L C 2.816 179.582 176.870 -0.174 0.000 1.085 199 L CA 1.277 56.103 54.840 -0.024 0.000 0.755 199 L CB -0.747 41.396 42.059 0.141 0.000 0.904 199 L HN 0.658 nan 8.230 nan 0.000 0.435 200 C N -0.498 118.459 119.300 -0.572 0.000 2.432 200 C HA -0.152 4.331 4.460 0.038 0.000 0.277 200 C C 3.192 177.944 174.990 -0.395 0.000 1.249 200 C CA 1.429 59.882 59.018 -0.941 0.000 1.725 200 C CB -0.519 26.314 27.740 -1.512 0.000 2.028 200 C HN 0.511 nan 8.230 nan 0.000 0.477 201 S N 0.434 115.964 115.700 -0.283 0.000 2.370 201 S HA -0.181 4.312 4.470 0.038 0.000 0.226 201 S C 1.539 176.076 174.600 -0.105 0.000 1.033 201 S CA 1.836 59.938 58.200 -0.162 0.000 1.011 201 S CB -0.449 62.676 63.200 -0.125 0.000 0.852 201 S HN 0.755 nan 8.310 nan 0.000 0.457 202 E N 0.168 120.316 120.200 -0.087 0.000 2.482 202 E HA 0.183 4.556 4.350 0.038 0.000 0.196 202 E C 1.155 177.741 176.600 -0.025 0.000 1.047 202 E CA 0.247 56.622 56.400 -0.042 0.000 0.869 202 E CB -0.109 29.578 29.700 -0.022 0.000 0.836 202 E HN 0.519 nan 8.360 nan 0.000 0.520 203 G N 1.557 110.335 108.800 -0.036 0.000 2.221 203 G HA2 -0.321 3.662 3.960 0.038 0.000 0.265 203 G HA3 -0.321 3.662 3.960 0.038 0.000 0.265 203 G C 0.344 175.270 174.900 0.045 0.000 1.041 203 G CA 0.090 45.193 45.100 0.005 0.000 0.807 203 G HN 0.472 nan 8.290 nan 0.000 0.502 204 A N -1.574 121.282 122.820 0.061 0.000 2.448 204 A HA 0.736 5.079 4.320 0.038 0.000 0.239 204 A C 0.922 178.574 177.584 0.114 0.000 1.080 204 A CA 1.636 53.724 52.037 0.085 0.000 0.779 204 A CB 0.234 19.291 19.000 0.095 0.000 1.026 204 A HN 2.079 nan 8.150 nan 0.000 0.499 205 H N -1.505 117.620 119.070 0.092 0.000 4.577 205 H HA 0.432 5.011 4.556 0.038 0.000 0.128 205 H C 1.940 177.324 175.328 0.093 0.000 1.298 205 H CA 1.593 57.691 56.048 0.084 0.000 1.079 205 H CB -0.896 28.898 29.762 0.054 0.000 1.566 205 H HN 0.911 nan 8.280 nan 0.000 0.316 206 D N 0.750 121.195 120.400 0.075 0.000 2.239 206 D HA -0.240 4.422 4.640 0.038 0.000 0.202 206 D C 1.950 178.330 176.300 0.133 0.000 0.993 206 D CA 1.716 55.771 54.000 0.093 0.000 0.874 206 D CB -0.858 39.980 40.800 0.063 0.000 0.922 206 D HN 0.749 nan 8.370 nan 0.000 0.464 207 Q N -0.532 119.337 119.800 0.115 0.000 2.170 207 Q HA -0.040 4.323 4.340 0.038 0.000 0.203 207 Q C 2.696 178.782 176.000 0.144 0.000 0.976 207 Q CA 1.202 57.078 55.803 0.122 0.000 0.858 207 Q CB 0.008 28.809 28.738 0.105 0.000 0.907 207 Q HN 0.596 nan 8.270 nan 0.000 0.433 208 V N 0.127 120.132 119.914 0.152 0.000 2.261 208 V HA -0.294 3.849 4.120 0.038 0.000 0.246 208 V C 1.915 178.082 176.094 0.123 0.000 1.047 208 V CA 2.026 64.407 62.300 0.135 0.000 1.015 208 V CB -0.755 31.119 31.823 0.085 0.000 0.642 208 V HN 0.366 nan 8.190 nan 0.000 0.446 209 Y N 1.380 121.695 120.300 0.025 0.000 2.128 209 Y HA -0.271 4.299 4.550 0.033 0.000 0.284 209 Y C 2.582 178.511 175.900 0.049 0.000 1.154 209 Y CA 2.254 60.364 58.100 0.016 0.000 1.149 209 Y CB -0.259 38.201 38.460 -0.000 0.000 0.976 209 Y HN 0.392 nan 8.280 nan 0.000 0.505 210 E N -1.218 119.060 120.200 0.131 0.000 2.077 210 E HA -0.180 4.193 4.350 0.038 0.000 0.193 210 E C 2.085 178.707 176.600 0.037 0.000 0.989 210 E CA 1.731 58.167 56.400 0.060 0.000 0.800 210 E CB -0.305 29.468 29.700 0.121 0.000 0.746 210 E HN 0.419 nan 8.360 nan 0.000 0.452 211 T N 0.844 115.461 114.554 0.105 0.000 2.777 211 T HA -0.097 4.276 4.350 0.038 0.000 0.266 211 T C 2.120 176.973 174.700 0.255 0.000 1.040 211 T CA 0.898 63.112 62.100 0.190 0.000 1.141 211 T CB -0.090 68.916 68.868 0.231 0.000 0.868 211 T HN -0.027 nan 8.240 nan 0.000 0.444 212 V N 1.571 121.603 119.914 0.197 0.000 2.358 212 V HA -0.112 4.031 4.120 0.038 0.000 0.246 212 V C 2.740 178.835 176.094 0.002 0.000 1.047 212 V CA 1.373 63.796 62.300 0.205 0.000 1.035 212 V CB -0.455 31.434 31.823 0.111 0.000 0.658 212 V HN 0.305 nan 8.190 nan 0.000 0.452 213 R N 0.028 120.426 120.500 -0.170 0.000 2.081 213 R HA -0.137 4.226 4.340 0.038 0.000 0.235 213 R C 2.383 178.642 176.300 -0.069 0.000 1.131 213 R CA 1.577 57.556 56.100 -0.202 0.000 0.960 213 R CB -0.683 29.403 30.300 -0.357 0.000 0.856 213 R HN 0.466 nan 8.270 nan 0.000 0.436 214 R N -0.200 120.291 120.500 -0.015 0.000 2.081 214 R HA -0.196 4.167 4.340 0.038 0.000 0.235 214 R C 2.204 178.527 176.300 0.038 0.000 1.131 214 R CA 1.506 57.628 56.100 0.036 0.000 0.960 214 R CB -0.419 29.924 30.300 0.071 0.000 0.856 214 R HN 0.189 nan 8.270 nan 0.000 0.436 215 Y N 0.407 120.638 120.300 -0.115 0.000 2.224 215 Y HA -0.046 4.525 4.550 0.034 0.000 0.289 215 Y C 2.044 177.818 175.900 -0.210 0.000 1.146 215 Y CA 1.768 59.705 58.100 -0.272 0.000 1.182 215 Y CB -0.726 37.215 38.460 -0.865 0.000 0.983 215 Y HN 0.161 nan 8.280 nan 0.000 0.524 216 G N -1.483 107.173 108.800 -0.240 0.000 2.418 216 G HA2 -0.356 3.627 3.960 0.038 0.000 0.217 216 G HA3 -0.356 3.627 3.960 0.038 0.000 0.217 216 G C 1.454 176.221 174.900 -0.222 0.000 1.158 216 G CA 1.208 46.153 45.100 -0.259 0.000 0.771 216 G HN 0.570 nan 8.290 nan 0.000 0.545 217 H N 0.469 119.420 119.070 -0.197 0.000 2.326 217 H HA 0.033 4.610 4.556 0.036 0.000 0.301 217 H C 2.521 177.759 175.328 -0.151 0.000 1.081 217 H CA 1.751 57.713 56.048 -0.143 0.000 1.334 217 H CB 0.189 29.893 29.762 -0.096 0.000 1.385 217 H HN 0.216 nan 8.280 nan 0.000 0.504 218 E N -0.013 120.110 120.200 -0.129 0.000 2.072 218 E HA -0.128 4.244 4.350 0.038 0.000 0.191 218 E C 2.501 178.973 176.600 -0.214 0.000 0.985 218 E CA 1.244 57.557 56.400 -0.145 0.000 0.801 218 E CB -0.405 29.270 29.700 -0.042 0.000 0.750 218 E HN 0.646 nan 8.360 nan 0.000 0.452 219 S N 0.228 115.688 115.700 -0.399 0.000 2.402 219 S HA -0.048 4.444 4.470 0.038 0.000 0.229 219 S C 2.231 176.682 174.600 -0.249 0.000 1.021 219 S CA 1.078 59.068 58.200 -0.350 0.000 0.974 219 S CB -0.692 62.031 63.200 -0.795 0.000 0.800 219 S HN 0.267 nan 8.310 nan 0.000 0.484 220 G N 1.465 110.094 108.800 -0.285 0.000 2.422 220 G HA2 -0.188 3.795 3.960 0.038 0.000 0.218 220 G HA3 -0.188 3.795 3.960 0.038 0.000 0.218 220 G C 1.348 176.202 174.900 -0.077 0.000 1.146 220 G CA 0.823 45.823 45.100 -0.167 0.000 0.769 220 G HN 0.672 nan 8.290 nan 0.000 0.547 221 E N 0.136 120.228 120.200 -0.180 0.000 2.072 221 E HA -0.086 4.286 4.350 0.038 0.000 0.191 221 E C 2.472 179.072 176.600 -0.000 0.000 0.985 221 E CA 0.649 56.969 56.400 -0.133 0.000 0.801 221 E CB -0.193 29.389 29.700 -0.197 0.000 0.750 221 E HN 0.504 nan 8.360 nan 0.000 0.452 222 I N 0.704 121.300 120.570 0.044 0.000 2.179 222 I HA -0.265 3.927 4.170 0.038 0.000 0.242 222 I C 2.491 178.722 176.117 0.190 0.000 1.088 222 I CA 1.225 62.597 61.300 0.121 0.000 1.357 222 I CB -0.582 37.537 38.000 0.199 0.000 1.051 222 I HN 0.466 nan 8.210 nan 0.000 0.409 223 W N 1.954 123.307 121.300 0.088 0.000 2.358 223 W HA -0.261 4.427 4.660 0.047 0.000 0.303 223 W C 2.619 179.134 176.519 -0.008 0.000 1.208 223 W CA 1.878 59.240 57.345 0.029 0.000 1.274 223 W CB -0.604 28.728 29.460 -0.213 0.000 1.138 223 W HN 0.305 nan 8.180 nan 0.000 0.515 224 H N 1.255 120.211 119.070 -0.190 0.000 2.352 224 H HA -0.131 4.447 4.556 0.036 0.000 0.299 224 H C 2.178 177.331 175.328 -0.293 0.000 1.097 224 H CA 2.134 58.020 56.048 -0.271 0.000 1.311 224 H CB -0.116 29.574 29.762 -0.119 0.000 1.377 224 H HN 0.184 nan 8.280 nan 0.000 0.504 225 R N -0.577 119.885 120.500 -0.064 0.000 2.189 225 R HA -0.060 4.303 4.340 0.038 0.000 0.223 225 R C 2.574 178.740 176.300 -0.223 0.000 1.092 225 R CA 1.206 57.253 56.100 -0.089 0.000 0.989 225 R CB 0.048 30.334 30.300 -0.023 0.000 0.876 225 R HN 0.392 nan 8.270 nan 0.000 0.457 226 M N -0.375 119.025 119.600 -0.333 0.000 2.216 226 M HA -0.098 4.405 4.480 0.038 0.000 0.264 226 M C 2.325 178.301 176.300 -0.541 0.000 1.080 226 M CA 1.248 56.319 55.300 -0.382 0.000 1.153 226 M CB -0.082 32.292 32.600 -0.377 0.000 1.356 226 M HN -0.064 nan 8.290 nan 0.000 0.432 227 Q N 1.731 121.015 119.800 -0.859 0.000 2.084 227 Q HA -0.166 4.197 4.340 0.038 0.000 0.202 227 Q C 2.096 177.800 176.000 -0.493 0.000 0.978 227 Q CA 3.099 58.428 55.803 -0.791 0.000 0.844 227 Q CB -0.511 27.651 28.738 -0.960 0.000 0.898 227 Q HN 0.379 nan 8.270 nan 0.000 0.426 228 K N 0.593 120.687 120.400 -0.510 0.000 2.218 228 K HA -0.138 4.204 4.320 0.038 0.000 0.205 228 K C 1.523 177.990 176.600 -0.221 0.000 1.046 228 K CA 1.698 57.772 56.287 -0.355 0.000 0.933 228 K CB -1.039 31.274 32.500 -0.311 0.000 0.728 228 K HN 0.528 nan 8.250 nan 0.000 0.454 229 N N -0.306 118.264 118.700 -0.216 0.000 2.461 229 N HA 0.161 4.923 4.740 0.038 0.000 0.188 229 N C 0.179 175.610 175.510 -0.132 0.000 1.134 229 N CA 0.371 53.333 53.050 -0.147 0.000 0.878 229 N CB 0.059 38.467 38.487 -0.131 0.000 0.972 229 N HN 0.459 nan 8.380 nan 0.000 0.456 230 L N 0.000 121.125 121.223 -0.164 0.000 2.949 230 L HA 0.000 4.363 4.340 0.038 0.000 0.249 230 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 230 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502