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 2ivq_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 5.104 125.678 120.570 0.007 0.000 2.989 2 I HA -0.040 4.132 4.170 0.003 0.000 0.311 2 I C -0.521 175.601 176.117 0.007 0.000 1.221 2 I CA 1.218 62.524 61.300 0.009 0.000 1.449 2 I CB 0.239 38.245 38.000 0.009 0.000 1.325 2 I HN 0.581 nan 8.210 nan 0.000 0.557 3 Q N 6.483 126.288 119.800 0.009 0.000 2.353 3 Q HA 0.509 4.850 4.340 0.003 0.000 0.268 3 Q C -0.810 175.194 176.000 0.006 0.000 1.045 3 Q CA -0.710 55.097 55.803 0.006 0.000 0.811 3 Q CB 2.080 30.822 28.738 0.006 0.000 1.305 3 Q HN 0.729 nan 8.270 nan 0.000 0.447 4 S N 1.218 116.920 115.700 0.004 0.000 2.599 4 S HA 0.657 5.129 4.470 0.003 0.000 0.287 4 S C -0.522 174.078 174.600 -0.001 0.000 1.105 4 S CA -0.833 57.368 58.200 0.002 0.000 0.899 4 S CB 2.432 65.633 63.200 0.001 0.000 1.100 4 S HN 0.385 nan 8.310 nan 0.000 0.482 5 Q N 0.655 120.453 119.800 -0.003 0.000 2.257 5 Q HA 0.497 4.839 4.340 0.003 0.000 0.262 5 Q C 0.499 176.496 176.000 -0.006 0.000 0.997 5 Q CA -0.565 55.236 55.803 -0.004 0.000 0.873 5 Q CB 1.893 30.627 28.738 -0.006 0.000 1.312 5 Q HN 0.921 nan 8.270 nan 0.000 0.450 6 I N -2.191 118.376 120.570 -0.006 0.000 4.227 6 I HA 0.348 4.519 4.170 0.003 0.000 0.334 6 I C 0.156 176.269 176.117 -0.007 0.000 1.341 6 I CA -0.116 61.180 61.300 -0.006 0.000 1.123 6 I CB 0.629 38.625 38.000 -0.005 0.000 1.097 6 I HN 0.225 nan 8.210 nan 0.000 0.399 7 N N 2.194 120.890 118.700 -0.007 0.000 2.531 7 N HA 0.252 4.994 4.740 0.003 0.000 0.268 7 N C 0.919 176.424 175.510 -0.009 0.000 1.023 7 N CA -0.798 52.247 53.050 -0.007 0.000 0.896 7 N CB 1.282 39.766 38.487 -0.006 0.000 1.233 7 N HN 0.289 nan 8.380 nan 0.000 0.512 8 R N 2.524 123.017 120.500 -0.011 0.000 2.211 8 R HA -0.082 4.259 4.340 0.003 0.000 0.240 8 R C 0.219 176.513 176.300 -0.010 0.000 1.144 8 R CA 1.084 57.176 56.100 -0.013 0.000 0.992 8 R CB -0.284 30.007 30.300 -0.016 0.000 0.869 8 R HN 0.346 nan 8.270 nan 0.000 0.462 9 N N 0.952 119.647 118.700 -0.008 0.000 2.331 9 N HA -0.063 4.679 4.740 0.003 0.000 0.180 9 N C 1.562 177.069 175.510 -0.004 0.000 1.019 9 N CA 0.853 53.900 53.050 -0.006 0.000 0.881 9 N CB -0.055 38.430 38.487 -0.004 0.000 0.972 9 N HN 0.207 nan 8.380 nan 0.000 0.435 10 I N 1.341 121.908 120.570 -0.005 0.000 2.113 10 I HA -0.173 3.998 4.170 0.003 0.000 0.238 10 I C 2.179 178.294 176.117 -0.003 0.000 1.070 10 I CA 1.174 62.472 61.300 -0.003 0.000 1.332 10 I CB -0.888 37.110 38.000 -0.003 0.000 1.044 10 I HN 0.074 nan 8.210 nan 0.000 0.402 11 R N 0.373 120.869 120.500 -0.006 0.000 2.148 11 R HA 0.016 4.357 4.340 0.003 0.000 0.223 11 R C 2.269 178.565 176.300 -0.006 0.000 1.088 11 R CA 0.686 56.782 56.100 -0.007 0.000 0.985 11 R CB -0.504 29.788 30.300 -0.013 0.000 0.880 11 R HN 0.405 nan 8.270 nan 0.000 0.451 12 L N 0.497 121.716 121.223 -0.007 0.000 2.109 12 L HA -0.147 4.195 4.340 0.003 0.000 0.207 12 L C 1.665 178.536 176.870 0.002 0.000 1.086 12 L CA 1.057 55.894 54.840 -0.005 0.000 0.760 12 L CB -0.401 41.654 42.059 -0.007 0.000 0.910 12 L HN 0.027 nan 8.230 nan 0.000 0.437 13 D N 0.194 120.595 120.400 0.001 0.000 2.117 13 D HA -0.183 4.459 4.640 0.003 0.000 0.197 13 D C 2.049 178.353 176.300 0.006 0.000 0.987 13 D CA 0.996 54.998 54.000 0.004 0.000 0.829 13 D CB -0.136 40.665 40.800 0.002 0.000 0.961 13 D HN 0.114 nan 8.370 nan 0.000 0.460 14 L N 1.030 122.256 121.223 0.006 0.000 2.046 14 L HA -0.081 4.261 4.340 0.003 0.000 0.208 14 L C 2.089 178.968 176.870 0.015 0.000 1.077 14 L CA 1.733 56.578 54.840 0.009 0.000 0.747 14 L CB -0.907 41.156 42.059 0.007 0.000 0.896 14 L HN -0.020 nan 8.230 nan 0.000 0.432 15 A N -0.733 122.097 122.820 0.015 0.000 1.908 15 A HA -0.245 4.077 4.320 0.003 0.000 0.218 15 A C 2.012 179.617 177.584 0.035 0.000 1.181 15 A CA 2.014 54.068 52.037 0.028 0.000 0.627 15 A CB -0.860 18.151 19.000 0.020 0.000 0.818 15 A HN 0.555 nan 8.150 nan 0.000 0.445 16 D N -0.088 120.327 120.400 0.024 0.000 2.117 16 D HA -0.026 4.615 4.640 0.003 0.000 0.198 16 D C 2.236 178.547 176.300 0.019 0.000 0.982 16 D CA 1.468 55.482 54.000 0.023 0.000 0.828 16 D CB -0.432 40.377 40.800 0.016 0.000 0.967 16 D HN 0.436 nan 8.370 nan 0.000 0.464 17 A N 0.675 123.504 122.820 0.015 0.000 1.930 17 A HA -0.112 4.209 4.320 0.003 0.000 0.217 17 A C 2.367 179.957 177.584 0.010 0.000 1.175 17 A CA 0.742 52.785 52.037 0.010 0.000 0.627 17 A CB -0.643 18.361 19.000 0.008 0.000 0.815 17 A HN 0.169 nan 8.150 nan 0.000 0.443 18 I N -0.340 120.241 120.570 0.018 0.000 2.179 18 I HA -0.265 3.906 4.170 0.003 0.000 0.242 18 I C 2.361 178.484 176.117 0.010 0.000 1.088 18 I CA 1.208 62.520 61.300 0.019 0.000 1.357 18 I CB -0.266 37.759 38.000 0.042 0.000 1.051 18 I HN 0.296 nan 8.210 nan 0.000 0.409 19 L N -0.336 120.904 121.223 0.027 0.000 2.093 19 L HA -0.213 4.129 4.340 0.003 0.000 0.208 19 L C 2.509 179.372 176.870 -0.010 0.000 1.085 19 L CA 0.748 55.600 54.840 0.019 0.000 0.755 19 L CB -0.489 41.607 42.059 0.062 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 L N -0.373 120.849 121.223 -0.002 0.000 1.976 20 L HA -0.230 4.112 4.340 0.003 0.000 0.209 20 L C 2.822 179.680 176.870 -0.020 0.000 1.071 20 L CA 2.192 57.027 54.840 -0.009 0.000 0.746 20 L CB -0.809 41.249 42.059 -0.002 0.000 0.890 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 S N -0.604 115.085 115.700 -0.018 0.000 2.372 21 S HA -0.369 4.103 4.470 0.003 0.000 0.227 21 S C 2.276 176.849 174.600 -0.044 0.000 1.044 21 S CA 2.197 60.382 58.200 -0.025 0.000 1.050 21 S CB -0.570 62.618 63.200 -0.019 0.000 0.901 21 S HN 0.552 nan 8.310 nan 0.000 0.447 22 K N 0.373 120.735 120.400 -0.064 0.000 2.097 22 K HA -0.059 4.263 4.320 0.003 0.000 0.206 22 K C 2.184 178.720 176.600 -0.107 0.000 1.049 22 K CA 1.202 57.421 56.287 -0.114 0.000 0.933 22 K CB -0.541 31.843 32.500 -0.194 0.000 0.717 22 K HN 0.466 nan 8.250 nan 0.000 0.442 23 A N 1.555 124.330 122.820 -0.076 0.000 1.855 23 A HA -0.142 4.180 4.320 0.003 0.000 0.215 23 A C 1.908 179.466 177.584 -0.044 0.000 1.191 23 A CA 1.526 53.528 52.037 -0.057 0.000 0.613 23 A CB -0.393 18.587 19.000 -0.033 0.000 0.829 23 A HN 0.277 nan 8.150 nan 0.000 0.442 24 K N -0.214 120.165 120.400 -0.035 0.000 2.113 24 K HA -0.182 4.140 4.320 0.003 0.000 0.208 24 K C 1.556 178.138 176.600 -0.030 0.000 1.047 24 K CA 1.914 58.184 56.287 -0.027 0.000 0.928 24 K CB -0.173 32.315 32.500 -0.022 0.000 0.716 24 K HN 0.414 nan 8.250 nan 0.000 0.446 25 K N 0.323 120.699 120.400 -0.040 0.000 2.374 25 K HA -0.020 4.302 4.320 0.003 0.000 0.196 25 K C -0.238 176.334 176.600 -0.048 0.000 1.023 25 K CA 0.178 56.441 56.287 -0.040 0.000 1.103 25 K CB 0.390 32.865 32.500 -0.041 0.000 0.848 25 K HN 0.033 nan 8.250 nan 0.000 0.528 26 D N 0.845 121.212 120.400 -0.057 0.000 2.723 26 D HA -0.156 4.486 4.640 0.003 0.000 0.236 26 D C -1.166 175.091 176.300 -0.072 0.000 1.138 26 D CA 0.407 54.372 54.000 -0.058 0.000 0.676 26 D CB -0.728 40.050 40.800 -0.038 0.000 1.069 26 D HN -0.063 nan 8.370 nan 0.000 0.430 27 L N 0.241 121.401 121.223 -0.105 0.000 2.416 27 L HA 0.597 4.938 4.340 0.003 0.000 0.262 27 L C 1.297 178.054 176.870 -0.188 0.000 1.093 27 L CA -0.472 54.292 54.840 -0.126 0.000 0.801 27 L CB 1.309 43.290 42.059 -0.130 0.000 1.191 27 L HN 0.261 nan 8.230 nan 0.000 0.459 28 S N -0.502 115.104 115.700 -0.157 0.000 2.745 28 S HA 0.504 4.976 4.470 0.003 0.000 0.292 28 S C 0.802 175.278 174.600 -0.206 0.000 1.133 28 S CA -0.431 57.667 58.200 -0.170 0.000 0.998 28 S CB 0.561 63.739 63.200 -0.037 0.000 1.087 28 S HN 0.356 nan 8.310 nan 0.000 0.551 29 F N 0.164 120.119 119.950 0.008 0.000 2.335 29 F HA 0.197 4.726 4.527 0.003 0.000 0.296 29 F C 2.744 178.551 175.800 0.011 0.000 1.091 29 F CA 0.715 58.719 58.000 0.008 0.000 1.399 29 F CB -0.492 38.511 39.000 0.006 0.000 1.067 29 F HN 0.750 nan 8.300 nan 0.000 0.520 30 A N 0.179 123.103 122.820 0.173 0.000 1.933 30 A HA -0.182 4.140 4.320 0.003 0.000 0.218 30 A C 2.043 179.667 177.584 0.067 0.000 1.175 30 A CA 1.763 53.863 52.037 0.105 0.000 0.628 30 A CB -0.580 18.466 19.000 0.078 0.000 0.814 30 A HN 0.403 nan 8.150 nan 0.000 0.444 31 E N -0.335 119.889 120.200 0.040 0.000 2.046 31 E HA -0.072 4.280 4.350 0.003 0.000 0.190 31 E C 1.884 178.498 176.600 0.023 0.000 0.982 31 E CA 0.987 57.398 56.400 0.019 0.000 0.800 31 E CB -0.272 29.423 29.700 -0.008 0.000 0.756 31 E HN 0.662 nan 8.360 nan 0.000 0.449 32 I N 1.317 121.901 120.570 0.023 0.000 2.248 32 I HA -0.279 3.893 4.170 0.003 0.000 0.248 32 I C 2.312 178.469 176.117 0.066 0.000 1.107 32 I CA 1.142 62.464 61.300 0.036 0.000 1.373 32 I CB -0.214 37.809 38.000 0.039 0.000 1.055 32 I HN 0.076 nan 8.210 nan 0.000 0.418 33 A N -0.581 122.292 122.820 0.088 0.000 2.218 33 A HA -0.064 4.258 4.320 0.003 0.000 0.209 33 A C 0.703 178.324 177.584 0.061 0.000 1.168 33 A CA 0.069 52.158 52.037 0.087 0.000 0.804 33 A CB -0.508 18.555 19.000 0.106 0.000 0.834 33 A HN 0.363 nan 8.150 nan 0.000 0.482 34 D N -0.837 119.592 120.400 0.048 0.000 2.348 34 D HA 0.414 5.055 4.640 0.003 0.000 0.253 34 D C 1.093 177.410 176.300 0.028 0.000 1.161 34 D CA 1.328 55.348 54.000 0.033 0.000 0.876 34 D CB 0.312 41.128 40.800 0.026 0.000 1.160 34 D HN 0.440 nan 8.370 nan 0.000 0.459 35 G N 2.589 111.403 108.800 0.023 0.000 2.131 35 G HA2 -0.253 3.708 3.960 0.003 0.000 0.223 35 G HA3 -0.253 3.708 3.960 0.003 0.000 0.223 35 G C 0.992 175.905 174.900 0.020 0.000 0.990 35 G CA 0.351 45.462 45.100 0.018 0.000 0.671 35 G HN 0.580 nan 8.290 nan 0.000 0.521 36 T N -0.931 113.639 114.554 0.027 0.000 2.990 36 T HA 0.437 4.788 4.350 0.003 0.000 0.250 36 T C 2.203 176.915 174.700 0.020 0.000 1.041 36 T CA 2.144 64.264 62.100 0.034 0.000 1.010 36 T CB -0.277 68.625 68.868 0.057 0.000 1.003 36 T HN 1.990 nan 8.240 nan 0.000 0.499 37 G N 1.218 110.023 108.800 0.009 0.000 2.234 37 G HA2 -0.218 3.744 3.960 0.003 0.000 0.260 37 G HA3 -0.218 3.744 3.960 0.003 0.000 0.260 37 G C 0.041 174.929 174.900 -0.021 0.000 0.987 37 G CA 0.435 45.529 45.100 -0.009 0.000 0.625 37 G HN 0.528 nan 8.290 nan 0.000 0.532 38 L N 0.615 121.840 121.223 0.003 0.000 2.334 38 L HA 0.802 5.143 4.340 0.003 0.000 0.273 38 L C 1.008 177.908 176.870 0.050 0.000 1.013 38 L CA -0.727 54.113 54.840 0.000 0.000 0.816 38 L CB 1.837 43.926 42.059 0.050 0.000 1.278 38 L HN 0.299 nan 8.230 nan 0.000 0.431 39 A N 1.168 124.017 122.820 0.049 0.000 2.448 39 A HA 0.052 4.373 4.320 0.003 0.000 0.239 39 A C 1.097 178.747 177.584 0.110 0.000 1.080 39 A CA 0.048 52.125 52.037 0.067 0.000 0.779 39 A CB 0.260 19.287 19.000 0.045 0.000 1.026 39 A HN 0.950 nan 8.150 nan 0.000 0.499 40 E N 0.822 121.064 120.200 0.070 0.000 2.077 40 E HA -0.173 4.179 4.350 0.003 0.000 0.193 40 E C 2.167 178.785 176.600 0.029 0.000 0.989 40 E CA 1.273 57.712 56.400 0.064 0.000 0.800 40 E CB -0.140 29.589 29.700 0.049 0.000 0.746 40 E HN 0.800 nan 8.360 nan 0.000 0.452 41 A N 0.438 123.267 122.820 0.015 0.000 1.933 41 A HA -0.181 4.141 4.320 0.003 0.000 0.218 41 A C 1.920 179.495 177.584 -0.016 0.000 1.175 41 A CA 1.058 53.078 52.037 -0.030 0.000 0.628 41 A CB -0.696 18.288 19.000 -0.026 0.000 0.814 41 A HN 0.411 nan 8.150 nan 0.000 0.444 42 F N 0.440 120.365 119.950 -0.042 0.000 2.084 42 F HA -0.115 4.414 4.527 0.004 0.000 0.296 42 F C 2.288 178.077 175.800 -0.017 0.000 1.111 42 F CA 1.964 59.950 58.000 -0.024 0.000 1.224 42 F CB -0.188 38.802 39.000 -0.016 0.000 0.991 42 F HN 0.026 nan 8.300 nan 0.000 0.471 43 V N -0.372 119.619 119.914 0.129 0.000 2.358 43 V HA -0.287 3.835 4.120 0.003 0.000 0.246 43 V C 2.273 178.351 176.094 -0.027 0.000 1.047 43 V CA 2.314 64.657 62.300 0.072 0.000 1.035 43 V CB -1.166 30.742 31.823 0.141 0.000 0.658 43 V HN 0.408 nan 8.190 nan 0.000 0.452 44 T N 0.622 115.139 114.554 -0.062 0.000 2.708 44 T HA -0.184 4.167 4.350 0.003 0.000 0.266 44 T C 2.112 176.687 174.700 -0.209 0.000 1.037 44 T CA 1.665 63.656 62.100 -0.182 0.000 1.146 44 T CB -0.484 68.115 68.868 -0.448 0.000 0.865 44 T HN 0.572 nan 8.240 nan 0.000 0.435 45 A N 1.563 124.240 122.820 -0.238 0.000 1.908 45 A HA 0.038 4.360 4.320 0.003 0.000 0.218 45 A C 2.655 180.099 177.584 -0.235 0.000 1.181 45 A CA 2.048 53.936 52.037 -0.247 0.000 0.627 45 A CB -1.172 17.651 19.000 -0.295 0.000 0.818 45 A HN 0.529 nan 8.150 nan 0.000 0.445 46 A N -0.280 122.373 122.820 -0.280 0.000 1.877 46 A HA -0.037 4.284 4.320 0.003 0.000 0.216 46 A C 2.160 179.691 177.584 -0.089 0.000 1.186 46 A CA 1.521 53.436 52.037 -0.203 0.000 0.620 46 A CB -0.632 18.254 19.000 -0.190 0.000 0.822 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 L N -0.612 120.585 121.223 -0.043 0.000 2.083 47 L HA -0.099 4.243 4.340 0.003 0.000 0.209 47 L C 1.855 178.730 176.870 0.008 0.000 1.083 47 L CA 0.730 55.583 54.840 0.021 0.000 0.752 47 L CB -0.466 41.662 42.059 0.115 0.000 0.899 47 L HN 0.327 nan 8.230 nan 0.000 0.433 48 L N 0.070 121.273 121.223 -0.033 0.000 2.627 48 L HA 0.144 4.486 4.340 0.003 0.000 0.233 48 L C 1.256 178.095 176.870 -0.051 0.000 1.144 48 L CA 0.443 55.259 54.840 -0.041 0.000 0.892 48 L CB -0.678 41.330 42.059 -0.085 0.000 1.039 48 L HN 0.515 nan 8.230 nan 0.000 0.442 49 G N 0.147 108.914 108.800 -0.056 0.000 2.137 49 G HA2 -0.237 3.724 3.960 0.003 0.000 0.237 49 G HA3 -0.237 3.724 3.960 0.003 0.000 0.237 49 G C 0.611 175.469 174.900 -0.069 0.000 1.002 49 G CA 0.009 45.078 45.100 -0.052 0.000 0.702 49 G HN 0.386 nan 8.290 nan 0.000 0.515 50 Q N -1.038 118.699 119.800 -0.105 0.000 2.189 50 Q HA 0.265 4.606 4.340 0.003 0.000 0.223 50 Q C 0.698 176.605 176.000 -0.155 0.000 0.828 50 Q CA 0.582 56.317 55.803 -0.113 0.000 0.967 50 Q CB 0.940 29.608 28.738 -0.117 0.000 1.139 50 Q HN 0.654 nan 8.270 nan 0.000 0.497 51 Q N -0.539 119.142 119.800 -0.198 0.000 2.534 51 Q HA 0.699 5.041 4.340 0.003 0.000 0.290 51 Q C -1.346 174.569 176.000 -0.141 0.000 0.991 51 Q CA -0.565 55.082 55.803 -0.259 0.000 0.783 51 Q CB 2.091 30.392 28.738 -0.729 0.000 1.470 51 Q HN 0.075 nan 8.270 nan 0.000 0.406 52 A N 1.470 124.273 122.820 -0.028 0.000 2.306 52 A HA 0.718 5.039 4.320 0.003 0.000 0.314 52 A C -0.549 177.105 177.584 0.117 0.000 1.164 52 A CA -0.467 51.593 52.037 0.039 0.000 0.822 52 A CB 0.440 19.478 19.000 0.063 0.000 1.130 52 A HN 0.567 nan 8.150 nan 0.000 0.496 53 L N 3.257 124.536 121.223 0.093 0.000 2.312 53 L HA 0.345 4.687 4.340 0.003 0.000 0.281 53 L C -2.021 174.913 176.870 0.107 0.000 1.070 53 L CA -1.931 52.995 54.840 0.142 0.000 0.805 53 L CB 1.494 43.611 42.059 0.097 0.000 1.174 53 L HN 0.480 nan 8.230 nan 0.000 0.434 54 P HA 0.002 nan 4.420 nan 0.000 0.269 54 P C 0.152 177.480 177.300 0.047 0.000 1.217 54 P CA -0.096 63.039 63.100 0.060 0.000 0.783 54 P CB 0.739 32.463 31.700 0.039 0.000 0.898 55 A N 1.898 124.738 122.820 0.032 0.000 1.908 55 A HA -0.228 4.093 4.320 0.003 0.000 0.218 55 A C 1.776 179.375 177.584 0.025 0.000 1.181 55 A CA 1.980 54.033 52.037 0.026 0.000 0.627 55 A CB -1.253 17.758 19.000 0.019 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.445 56 D N -0.043 120.371 120.400 0.023 0.000 2.097 56 D HA -0.057 4.584 4.640 0.003 0.000 0.195 56 D C 2.296 178.612 176.300 0.027 0.000 0.989 56 D CA 1.609 55.621 54.000 0.020 0.000 0.827 56 D CB -0.499 40.309 40.800 0.014 0.000 0.966 56 D HN 0.414 nan 8.370 nan 0.000 0.456 57 A N 1.116 123.958 122.820 0.036 0.000 1.902 57 A HA -0.070 4.252 4.320 0.003 0.000 0.217 57 A C 2.322 179.935 177.584 0.048 0.000 1.181 57 A CA 2.268 54.335 52.037 0.049 0.000 0.623 57 A CB -0.697 18.346 19.000 0.071 0.000 0.818 57 A HN 0.238 nan 8.150 nan 0.000 0.443 58 A N -0.404 122.443 122.820 0.046 0.000 1.902 58 A HA -0.176 4.146 4.320 0.003 0.000 0.217 58 A C 2.269 179.871 177.584 0.029 0.000 1.181 58 A CA 1.614 53.674 52.037 0.039 0.000 0.623 58 A CB -0.449 18.572 19.000 0.035 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.443 59 R N -1.394 119.121 120.500 0.025 0.000 2.075 59 R HA -0.064 4.278 4.340 0.003 0.000 0.232 59 R C 2.123 178.435 176.300 0.019 0.000 1.126 59 R CA 1.282 57.394 56.100 0.019 0.000 0.963 59 R CB -0.498 29.812 30.300 0.016 0.000 0.858 59 R HN 0.486 nan 8.270 nan 0.000 0.435 60 L N 0.908 122.144 121.223 0.022 0.000 1.943 60 L HA -0.188 4.153 4.340 0.003 0.000 0.215 60 L C 2.385 179.268 176.870 0.021 0.000 1.074 60 L CA 1.895 56.747 54.840 0.021 0.000 0.759 60 L CB -0.839 41.234 42.059 0.025 0.000 0.888 60 L HN 0.110 nan 8.230 nan 0.000 0.433 61 V N -1.644 118.288 119.914 0.029 0.000 2.380 61 V HA -0.190 3.932 4.120 0.003 0.000 0.251 61 V C 2.288 178.394 176.094 0.020 0.000 1.063 61 V CA 2.003 64.320 62.300 0.029 0.000 1.055 61 V CB -2.142 29.708 31.823 0.044 0.000 0.657 61 V HN 0.511 nan 8.190 nan 0.000 0.455 62 G N -0.544 108.267 108.800 0.019 0.000 2.448 62 G HA2 -0.024 3.938 3.960 0.003 0.000 0.219 62 G HA3 -0.024 3.938 3.960 0.003 0.000 0.219 62 G C 1.635 176.540 174.900 0.008 0.000 1.127 62 G CA 1.155 46.263 45.100 0.013 0.000 0.766 62 G HN 0.944 nan 8.290 nan 0.000 0.552 63 A N 1.133 123.958 122.820 0.008 0.000 1.843 63 A HA 0.132 4.454 4.320 0.003 0.000 0.213 63 A C 2.240 179.825 177.584 0.001 0.000 1.202 63 A CA 1.650 53.690 52.037 0.005 0.000 0.607 63 A CB -0.356 18.648 19.000 0.006 0.000 0.847 63 A HN 0.294 nan 8.150 nan 0.000 0.445 64 K N -0.561 119.840 120.400 0.001 0.000 2.144 64 K HA -0.150 4.171 4.320 0.003 0.000 0.209 64 K C 1.261 177.854 176.600 -0.011 0.000 1.047 64 K CA 1.618 57.902 56.287 -0.005 0.000 0.927 64 K CB -0.347 32.151 32.500 -0.003 0.000 0.716 64 K HN 0.435 nan 8.250 nan 0.000 0.454 65 L N 0.104 121.323 121.223 -0.008 0.000 2.693 65 L HA 0.070 4.412 4.340 0.003 0.000 0.235 65 L C -0.656 176.210 176.870 -0.008 0.000 1.127 65 L CA -0.156 54.677 54.840 -0.012 0.000 0.914 65 L CB 0.280 42.334 42.059 -0.009 0.000 1.193 65 L HN 0.092 nan 8.230 nan 0.000 0.502 66 D N 0.960 121.357 120.400 -0.004 0.000 2.699 66 D HA -0.167 4.475 4.640 0.003 0.000 0.239 66 D C -0.421 175.879 176.300 -0.001 0.000 1.136 66 D CA 0.872 54.871 54.000 -0.003 0.000 0.668 66 D CB -1.251 39.545 40.800 -0.005 0.000 1.060 66 D HN 0.159 nan 8.370 nan 0.000 0.429 67 L N 0.574 121.799 121.223 0.002 0.000 2.334 67 L HA 0.352 4.694 4.340 0.003 0.000 0.277 67 L C 1.215 178.087 176.870 0.004 0.000 1.075 67 L CA -1.057 53.786 54.840 0.004 0.000 0.804 67 L CB 0.763 42.826 42.059 0.007 0.000 1.174 67 L HN 0.021 nan 8.230 nan 0.000 0.438 68 D N 0.681 121.084 120.400 0.004 0.000 2.369 68 D HA -0.017 4.624 4.640 0.003 0.000 0.241 68 D C 0.653 176.956 176.300 0.005 0.000 1.271 68 D CA -0.361 53.641 54.000 0.004 0.000 0.942 68 D CB 0.696 41.498 40.800 0.003 0.000 1.129 68 D HN 0.350 nan 8.370 nan 0.000 0.476 69 E N -0.375 119.828 120.200 0.005 0.000 2.107 69 E HA -0.124 4.227 4.350 0.003 0.000 0.191 69 E C 1.396 178.000 176.600 0.006 0.000 0.982 69 E CA 0.891 57.295 56.400 0.006 0.000 0.809 69 E CB -0.300 29.403 29.700 0.005 0.000 0.756 69 E HN 0.491 nan 8.360 nan 0.000 0.459 70 D N 0.207 120.610 120.400 0.005 0.000 2.149 70 D HA -0.085 4.557 4.640 0.003 0.000 0.198 70 D C 1.983 178.286 176.300 0.006 0.000 0.990 70 D CA 1.037 55.039 54.000 0.005 0.000 0.839 70 D CB -0.121 40.681 40.800 0.004 0.000 0.948 70 D HN -0.024 nan 8.370 nan 0.000 0.460 71 S N -0.294 115.409 115.700 0.006 0.000 2.368 71 S HA -0.034 4.438 4.470 0.003 0.000 0.224 71 S C 2.126 176.732 174.600 0.010 0.000 1.029 71 S CA 0.375 58.580 58.200 0.007 0.000 0.988 71 S CB -0.076 63.128 63.200 0.008 0.000 0.838 71 S HN 0.266 nan 8.310 nan 0.000 0.462 72 I N 1.105 121.682 120.570 0.010 0.000 2.286 72 I HA -0.182 3.990 4.170 0.003 0.000 0.248 72 I C 2.288 178.413 176.117 0.014 0.000 1.115 72 I CA 0.773 62.081 61.300 0.013 0.000 1.392 72 I CB -0.286 37.722 38.000 0.013 0.000 1.065 72 I HN 0.240 nan 8.210 nan 0.000 0.418 73 L N 0.815 122.045 121.223 0.011 0.000 2.017 73 L HA -0.193 4.148 4.340 0.003 0.000 0.208 73 L C 2.319 179.195 176.870 0.010 0.000 1.073 73 L CA 1.824 56.670 54.840 0.011 0.000 0.745 73 L CB -0.547 41.517 42.059 0.008 0.000 0.894 73 L HN 0.129 nan 8.230 nan 0.000 0.432 74 L N -1.192 120.036 121.223 0.008 0.000 2.079 74 L HA -0.268 4.074 4.340 0.003 0.000 0.210 74 L C 2.443 179.317 176.870 0.007 0.000 1.081 74 L CA 1.256 56.100 54.840 0.006 0.000 0.752 74 L CB -0.516 41.546 42.059 0.004 0.000 0.896 74 L HN 0.311 nan 8.230 nan 0.000 0.433 75 L N -0.969 120.260 121.223 0.010 0.000 2.376 75 L HA -0.173 4.168 4.340 0.003 0.000 0.219 75 L C 2.242 179.123 176.870 0.018 0.000 1.133 75 L CA 0.792 55.639 54.840 0.011 0.000 0.816 75 L CB -0.159 41.910 42.059 0.018 0.000 0.933 75 L HN 0.359 nan 8.230 nan 0.000 0.449 76 Q N -1.094 118.719 119.800 0.021 0.000 2.402 76 Q HA 0.138 4.480 4.340 0.003 0.000 0.206 76 Q C 0.488 176.501 176.000 0.022 0.000 0.919 76 Q CA -0.023 55.796 55.803 0.027 0.000 0.923 76 Q CB 0.367 29.120 28.738 0.025 0.000 1.048 76 Q HN 0.428 nan 8.270 nan 0.000 0.515 77 M N 1.144 120.753 119.600 0.014 0.000 2.248 77 M HA 0.118 4.600 4.480 0.003 0.000 0.337 77 M C 0.029 176.334 176.300 0.009 0.000 1.121 77 M CA 0.174 55.480 55.300 0.010 0.000 1.155 77 M CB 0.590 33.193 32.600 0.005 0.000 1.514 77 M HN 0.059 nan 8.290 nan 0.000 0.452 78 I N 5.290 125.866 120.570 0.010 0.000 2.517 78 I HA 0.098 4.270 4.170 0.003 0.000 0.285 78 I C -1.750 174.366 176.117 -0.003 0.000 1.106 78 I CA -1.576 59.729 61.300 0.008 0.000 1.402 78 I CB 0.152 38.159 38.000 0.012 0.000 1.399 78 I HN 0.335 nan 8.210 nan 0.000 0.535 79 P HA 0.063 nan 4.420 nan 0.000 0.278 79 P C -0.743 176.546 177.300 -0.017 0.000 1.258 79 P CA -0.619 62.470 63.100 -0.018 0.000 0.811 79 P CB 1.337 33.018 31.700 -0.032 0.000 1.063 80 L N 3.028 124.241 121.223 -0.017 0.000 2.401 80 L HA 0.186 4.528 4.340 0.003 0.000 0.283 80 L C 0.623 177.479 176.870 -0.024 0.000 1.151 80 L CA -0.049 54.780 54.840 -0.018 0.000 0.942 80 L CB -1.083 40.967 42.059 -0.014 0.000 1.283 80 L HN 0.407 nan 8.230 nan 0.000 0.442 81 R N 3.039 123.523 120.500 -0.028 0.000 2.679 81 R HA 0.527 4.868 4.340 0.003 0.000 0.269 81 R C 0.214 176.494 176.300 -0.034 0.000 1.076 81 R CA 0.277 56.356 56.100 -0.036 0.000 1.160 81 R CB 0.631 30.907 30.300 -0.040 0.000 1.054 81 R HN 0.842 nan 8.270 nan 0.000 0.507 82 G N 0.371 109.148 108.800 -0.038 0.000 2.492 82 G HA2 -0.124 3.838 3.960 0.003 0.000 0.283 82 G HA3 -0.124 3.838 3.960 0.003 0.000 0.283 82 G C 0.252 175.133 174.900 -0.033 0.000 1.274 82 G CA -0.413 44.666 45.100 -0.034 0.000 1.215 82 G HN 0.842 nan 8.290 nan 0.000 0.598 83 C N 1.039 120.317 119.300 -0.037 0.000 2.495 83 C HA 0.514 4.976 4.460 0.003 0.000 0.275 83 C C 1.447 176.422 174.990 -0.025 0.000 1.392 83 C CA -0.305 58.692 59.018 -0.035 0.000 1.766 83 C CB -1.104 26.609 27.740 -0.045 0.000 1.933 83 C HN 0.606 nan 8.230 nan 0.000 0.519 84 I N 2.919 123.475 120.570 -0.025 0.000 2.416 84 I HA 0.133 4.305 4.170 0.003 0.000 0.288 84 I C 1.411 177.515 176.117 -0.022 0.000 1.051 84 I CA 0.341 61.628 61.300 -0.022 0.000 1.375 84 I CB 0.646 38.628 38.000 -0.030 0.000 1.407 84 I HN 0.195 nan 8.210 nan 0.000 0.516 85 D N 4.039 124.429 120.400 -0.017 0.000 2.104 85 D HA -0.233 4.409 4.640 0.003 0.000 0.194 85 D C 0.630 176.918 176.300 -0.019 0.000 0.994 85 D CA 1.692 55.683 54.000 -0.015 0.000 0.830 85 D CB 0.234 41.028 40.800 -0.010 0.000 0.959 85 D HN 0.604 nan 8.370 nan 0.000 0.452 86 D N -1.748 118.637 120.400 -0.026 0.000 3.118 86 D HA 0.238 4.880 4.640 0.003 0.000 0.286 86 D C 0.086 176.359 176.300 -0.045 0.000 1.255 86 D CA -0.290 53.693 54.000 -0.029 0.000 0.748 86 D CB -0.193 40.593 40.800 -0.023 0.000 1.332 86 D HN 0.172 nan 8.370 nan 0.000 0.575 87 R N -0.328 120.142 120.500 -0.050 0.000 2.299 87 R HA -0.197 4.145 4.340 0.003 0.000 0.153 87 R C 0.054 176.268 176.300 -0.145 0.000 0.885 87 R CA 1.594 57.651 56.100 -0.070 0.000 1.883 87 R CB -1.174 29.094 30.300 -0.052 0.000 0.864 87 R HN 0.304 nan 8.270 nan 0.000 0.666 88 I N 2.371 122.835 120.570 -0.177 0.000 2.378 88 I HA 0.325 4.496 4.170 0.003 0.000 0.291 88 I C -2.211 173.818 176.117 -0.146 0.000 0.992 88 I CA -2.789 58.317 61.300 -0.324 0.000 1.154 88 I CB 1.084 38.899 38.000 -0.308 0.000 1.315 88 I HN -0.090 nan 8.210 nan 0.000 0.448 89 P HA 0.133 nan 4.420 nan 0.000 0.268 89 P C 1.016 178.385 177.300 0.116 0.000 1.204 89 P CA 0.021 63.144 63.100 0.038 0.000 0.768 89 P CB 0.564 32.320 31.700 0.094 0.000 0.842 90 T N -1.501 113.090 114.554 0.061 0.000 3.009 90 T HA -0.019 4.333 4.350 0.003 0.000 0.258 90 T C 0.526 175.254 174.700 0.047 0.000 1.063 90 T CA 0.247 62.366 62.100 0.032 0.000 1.139 90 T CB -0.577 68.293 68.868 0.004 0.000 0.890 90 T HN 0.319 nan 8.240 nan 0.000 0.471 91 D N 2.875 123.323 120.400 0.080 0.000 2.383 91 D HA 0.229 4.871 4.640 0.003 0.000 0.252 91 D C -1.622 174.757 176.300 0.133 0.000 1.166 91 D CA -2.082 51.968 54.000 0.084 0.000 0.879 91 D CB 1.450 42.299 40.800 0.082 0.000 1.164 91 D HN -0.021 nan 8.370 nan 0.000 0.462 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 0.987 178.379 177.300 0.153 0.000 1.150 92 P CA 1.247 64.418 63.100 0.118 0.000 0.843 92 P CB 0.178 31.911 31.700 0.055 0.000 0.787 93 T N -1.212 113.424 114.554 0.136 0.000 2.737 93 T HA -0.096 4.256 4.350 0.003 0.000 0.265 93 T C 1.815 176.671 174.700 0.260 0.000 1.038 93 T CA 1.341 63.537 62.100 0.160 0.000 1.144 93 T CB -0.743 68.214 68.868 0.148 0.000 0.866 93 T HN 0.096 nan 8.240 nan 0.000 0.434 94 M N -0.168 119.583 119.600 0.251 0.000 2.132 94 M HA -0.037 4.445 4.480 0.003 0.000 0.263 94 M C 2.221 178.699 176.300 0.296 0.000 1.065 94 M CA 1.550 57.026 55.300 0.293 0.000 1.122 94 M CB -0.505 32.196 32.600 0.169 0.000 1.365 94 M HN 0.215 nan 8.290 nan 0.000 0.411 95 Y N 1.567 121.958 120.300 0.151 0.000 2.207 95 Y HA -0.267 4.281 4.550 -0.004 0.000 0.287 95 Y C 2.168 178.151 175.900 0.139 0.000 1.156 95 Y CA 1.580 59.765 58.100 0.142 0.000 1.182 95 Y CB 0.001 38.510 38.460 0.083 0.000 0.979 95 Y HN -0.003 nan 8.280 nan 0.000 0.521 96 K N -0.073 120.373 120.400 0.075 0.000 2.148 96 K HA -0.135 4.187 4.320 0.003 0.000 0.204 96 K C 1.805 178.243 176.600 -0.269 0.000 1.050 96 K CA 1.384 57.599 56.287 -0.119 0.000 0.942 96 K CB -0.947 31.411 32.500 -0.236 0.000 0.724 96 K HN 0.406 nan 8.250 nan 0.000 0.446 97 F N -0.654 119.287 119.950 -0.015 0.000 2.186 97 F HA -0.165 4.362 4.527 0.000 0.000 0.299 97 F C 2.375 178.134 175.800 -0.067 0.000 1.090 97 F CA 0.869 58.855 58.000 -0.023 0.000 1.307 97 F CB -0.748 38.256 39.000 0.005 0.000 1.019 97 F HN 0.023 nan 8.300 nan 0.000 0.489 98 Y N 1.153 121.392 120.300 -0.101 0.000 2.224 98 Y HA -0.250 4.304 4.550 0.007 0.000 0.289 98 Y C 2.439 178.157 175.900 -0.304 0.000 1.146 98 Y CA 1.962 59.912 58.100 -0.249 0.000 1.182 98 Y CB -0.430 37.793 38.460 -0.394 0.000 0.983 98 Y HN 0.199 nan 8.280 nan 0.000 0.524 99 E N -0.307 119.642 120.200 -0.419 0.000 2.107 99 E HA -0.196 4.156 4.350 0.003 0.000 0.191 99 E C 2.102 178.596 176.600 -0.176 0.000 0.982 99 E CA 1.170 57.401 56.400 -0.281 0.000 0.809 99 E CB -0.187 29.475 29.700 -0.063 0.000 0.756 99 E HN 0.550 nan 8.360 nan 0.000 0.459 100 M N 0.502 120.042 119.600 -0.100 0.000 2.144 100 M HA -0.228 4.254 4.480 0.003 0.000 0.260 100 M C 2.239 178.546 176.300 0.013 0.000 1.067 100 M CA 1.435 56.754 55.300 0.031 0.000 1.095 100 M CB -0.229 32.400 32.600 0.048 0.000 1.365 100 M HN 0.228 nan 8.290 nan 0.000 0.406 101 L N -0.746 120.399 121.223 -0.130 0.000 2.109 101 L HA -0.187 4.154 4.340 0.003 0.000 0.207 101 L C 2.709 179.431 176.870 -0.246 0.000 1.086 101 L CA 0.930 55.663 54.840 -0.177 0.000 0.760 101 L CB -0.792 41.110 42.059 -0.261 0.000 0.910 101 L HN 0.360 nan 8.230 nan 0.000 0.437 102 Q N -0.266 119.304 119.800 -0.383 0.000 2.170 102 Q HA -0.129 4.213 4.340 0.003 0.000 0.203 102 Q C 2.304 178.187 176.000 -0.195 0.000 0.976 102 Q CA 1.303 56.934 55.803 -0.286 0.000 0.858 102 Q CB -0.106 28.464 28.738 -0.279 0.000 0.907 102 Q HN 0.418 nan 8.270 nan 0.000 0.433 103 V N -1.230 118.560 119.914 -0.206 0.000 2.500 103 V HA -0.139 3.982 4.120 0.003 0.000 0.243 103 V C 1.218 177.036 176.094 -0.459 0.000 1.039 103 V CA 1.299 63.395 62.300 -0.340 0.000 1.053 103 V CB -0.361 31.209 31.823 -0.422 0.000 0.695 103 V HN 0.257 nan 8.190 nan 0.000 0.463 104 Y N 0.411 120.668 120.300 -0.071 0.000 2.481 104 Y HA 0.371 4.923 4.550 0.003 0.000 0.247 104 Y C 2.285 178.153 175.900 -0.054 0.000 1.151 104 Y CA 0.299 58.368 58.100 -0.051 0.000 1.238 104 Y CB -0.040 38.396 38.460 -0.040 0.000 1.179 104 Y HN 0.210 nan 8.280 nan 0.000 0.524 105 G N 0.693 109.507 108.800 0.024 0.000 2.513 105 G HA2 -0.382 3.580 3.960 0.003 0.000 0.219 105 G HA3 -0.382 3.580 3.960 0.003 0.000 0.219 105 G C 1.771 176.674 174.900 0.004 0.000 1.160 105 G CA 2.127 47.223 45.100 -0.006 0.000 0.767 105 G HN 0.429 nan 8.290 nan 0.000 0.571 106 T N -2.252 112.302 114.554 -0.000 0.000 2.951 106 T HA -0.015 4.337 4.350 0.003 0.000 0.268 106 T C 2.282 176.998 174.700 0.026 0.000 1.073 106 T CA 1.836 63.942 62.100 0.010 0.000 1.134 106 T CB -0.410 68.459 68.868 0.002 0.000 0.884 106 T HN 0.183 nan 8.240 nan 0.000 0.479 107 T N 2.205 116.790 114.554 0.052 0.000 2.857 107 T HA 0.211 4.562 4.350 0.003 0.000 0.266 107 T C 1.852 176.586 174.700 0.056 0.000 1.048 107 T CA 0.718 62.866 62.100 0.080 0.000 1.139 107 T CB -0.387 68.588 68.868 0.178 0.000 0.874 107 T HN 0.276 nan 8.240 nan 0.000 0.455 108 L N 0.754 122.005 121.223 0.048 0.000 2.056 108 L HA -0.059 4.282 4.340 0.003 0.000 0.207 108 L C 2.682 179.515 176.870 -0.061 0.000 1.078 108 L CA 1.278 56.119 54.840 0.003 0.000 0.749 108 L CB -0.452 41.610 42.059 0.005 0.000 0.901 108 L HN 0.194 nan 8.230 nan 0.000 0.433 109 K N 0.482 120.837 120.400 -0.075 0.000 2.001 109 K HA -0.276 4.045 4.320 0.003 0.000 0.214 109 K C 2.144 178.616 176.600 -0.214 0.000 1.050 109 K CA 1.837 58.017 56.287 -0.178 0.000 0.934 109 K CB -0.229 32.245 32.500 -0.044 0.000 0.718 109 K HN 0.266 nan 8.250 nan 0.000 0.443 110 A N 1.267 124.070 122.820 -0.029 0.000 1.892 110 A HA -0.185 4.136 4.320 0.003 0.000 0.218 110 A C 2.203 179.805 177.584 0.030 0.000 1.188 110 A CA 1.825 53.889 52.037 0.045 0.000 0.631 110 A CB -0.726 18.306 19.000 0.053 0.000 0.822 110 A HN 0.385 nan 8.150 nan 0.000 0.447 111 L N -0.871 120.358 121.223 0.010 0.000 2.131 111 L HA -0.091 4.250 4.340 0.003 0.000 0.206 111 L C 2.505 179.404 176.870 0.048 0.000 1.087 111 L CA 0.620 55.476 54.840 0.027 0.000 0.767 111 L CB -0.563 41.514 42.059 0.030 0.000 0.917 111 L HN 0.235 nan 8.230 nan 0.000 0.441 112 V N -0.298 119.614 119.914 -0.003 0.000 2.287 112 V HA -0.328 3.794 4.120 0.003 0.000 0.248 112 V C 2.583 178.710 176.094 0.054 0.000 1.053 112 V CA 1.822 64.136 62.300 0.023 0.000 1.027 112 V CB -0.746 30.974 31.823 -0.172 0.000 0.646 112 V HN 0.462 nan 8.190 nan 0.000 0.447 113 H N -0.450 118.676 119.070 0.093 0.000 2.389 113 H HA -0.113 4.444 4.556 0.002 0.000 0.299 113 H C 2.317 177.670 175.328 0.042 0.000 1.081 113 H CA 1.736 57.830 56.048 0.076 0.000 1.345 113 H CB -0.117 29.684 29.762 0.065 0.000 1.393 113 H HN 0.593 nan 8.280 nan 0.000 0.520 114 E N 1.202 121.479 120.200 0.128 0.000 2.047 114 E HA -0.129 4.222 4.350 0.003 0.000 0.191 114 E C 1.815 178.396 176.600 -0.032 0.000 0.987 114 E CA 1.031 57.459 56.400 0.046 0.000 0.799 114 E CB 0.220 29.937 29.700 0.027 0.000 0.752 114 E HN 0.300 nan 8.360 nan 0.000 0.449 115 K N -1.263 119.093 120.400 -0.074 0.000 2.186 115 K HA -0.003 4.319 4.320 0.003 0.000 0.202 115 K C 1.348 177.595 176.600 -0.589 0.000 1.052 115 K CA 0.915 57.010 56.287 -0.319 0.000 0.965 115 K CB 0.194 32.455 32.500 -0.398 0.000 0.746 115 K HN 0.148 nan 8.250 nan 0.000 0.457 116 F N -0.989 118.799 119.950 -0.271 0.000 2.577 116 F HA 0.285 4.814 4.527 0.004 0.000 0.276 116 F C 1.096 176.653 175.800 -0.405 0.000 1.032 116 F CA 0.278 57.931 58.000 -0.580 0.000 1.297 116 F CB 1.023 39.302 39.000 -1.203 0.000 1.061 116 F HN 0.078 nan 8.300 nan 0.000 0.680 117 G N 0.017 108.852 108.800 0.059 0.000 2.316 117 G HA2 -0.050 3.911 3.960 0.003 0.000 0.349 117 G HA3 -0.050 3.911 3.960 0.003 0.000 0.349 117 G C -1.839 173.302 174.900 0.403 0.000 1.274 117 G CA -0.952 44.279 45.100 0.218 0.000 1.018 117 G HN -0.038 nan 8.290 nan 0.000 0.486 118 D N 0.864 121.434 120.400 0.284 0.000 2.425 118 D HA 0.572 5.214 4.640 0.003 0.000 0.247 118 D C 0.834 177.346 176.300 0.353 0.000 1.147 118 D CA 2.270 56.391 54.000 0.201 0.000 0.879 118 D CB 0.675 41.496 40.800 0.036 0.000 1.179 118 D HN 1.747 nan 8.370 nan 0.000 0.456 119 G N 1.809 110.837 108.800 0.380 0.000 2.339 119 G HA2 0.257 4.219 3.960 0.003 0.000 0.275 119 G HA3 0.257 4.219 3.960 0.003 0.000 0.275 119 G C -1.120 173.945 174.900 0.275 0.000 1.323 119 G CA -0.233 45.026 45.100 0.265 0.000 0.927 119 G HN 0.781 nan 8.290 nan 0.000 0.486 120 I N -2.490 118.165 120.570 0.142 0.000 3.074 120 I HA 0.820 4.992 4.170 0.003 0.000 0.310 120 I C -1.018 175.127 176.117 0.047 0.000 1.153 120 I CA -1.567 59.774 61.300 0.068 0.000 0.993 120 I CB 2.181 40.188 38.000 0.011 0.000 1.237 120 I HN 0.428 nan 8.210 nan 0.000 0.443 121 I N 2.834 123.390 120.570 -0.023 0.000 2.315 121 I HA 0.258 4.430 4.170 0.003 0.000 0.291 121 I C 0.685 176.770 176.117 -0.054 0.000 1.006 121 I CA -0.042 61.224 61.300 -0.056 0.000 1.265 121 I CB 1.130 39.070 38.000 -0.101 0.000 1.387 121 I HN 0.723 nan 8.210 nan 0.000 0.475 122 S N 4.467 120.151 115.700 -0.027 0.000 2.549 122 S HA 0.319 4.791 4.470 0.003 0.000 0.283 122 S C 0.946 175.480 174.600 -0.110 0.000 1.320 122 S CA -0.089 58.088 58.200 -0.040 0.000 1.058 122 S CB 0.675 63.879 63.200 0.007 0.000 0.882 122 S HN 0.737 nan 8.310 nan 0.000 0.498 123 A N 5.196 127.867 122.820 -0.249 0.000 2.423 123 A HA 0.326 4.648 4.320 0.003 0.000 0.246 123 A C 1.140 178.577 177.584 -0.244 0.000 1.278 123 A CA -0.189 51.493 52.037 -0.591 0.000 0.903 123 A CB -0.141 18.535 19.000 -0.540 0.000 0.997 123 A HN 0.763 nan 8.150 nan 0.000 0.510 124 I N -1.091 119.463 120.570 -0.025 0.000 3.518 124 I HA 0.090 4.262 4.170 0.003 0.000 0.260 124 I C 0.348 176.537 176.117 0.120 0.000 1.148 124 I CA 0.509 61.838 61.300 0.047 0.000 1.440 124 I CB -0.824 37.180 38.000 0.007 0.000 1.485 124 I HN 0.308 nan 8.210 nan 0.000 0.456 125 N N 2.163 120.925 118.700 0.104 0.000 2.807 125 N HA 0.100 4.841 4.740 0.003 0.000 0.259 125 N C -1.515 174.118 175.510 0.204 0.000 1.149 125 N CA 0.116 53.233 53.050 0.112 0.000 1.042 125 N CB -0.486 38.036 38.487 0.059 0.000 1.367 125 N HN 0.011 nan 8.380 nan 0.000 0.516 126 F N 1.989 121.943 119.950 0.007 0.000 2.635 126 F HA 0.437 4.967 4.527 0.005 0.000 0.314 126 F C -1.281 174.531 175.800 0.020 0.000 1.119 126 F CA -0.776 57.228 58.000 0.007 0.000 1.000 126 F CB 1.281 40.283 39.000 0.004 0.000 1.278 126 F HN 0.043 nan 8.300 nan 0.000 0.446 127 K N 6.165 126.209 120.400 -0.593 0.000 2.318 127 K HA 0.756 5.077 4.320 0.003 0.000 0.249 127 K C -1.885 174.201 176.600 -0.857 0.000 0.942 127 K CA -1.125 54.857 56.287 -0.508 0.000 0.808 127 K CB 3.200 35.547 32.500 -0.255 0.000 1.189 127 K HN 0.728 nan 8.250 nan 0.000 0.428 128 L N 1.674 122.602 121.223 -0.491 0.000 2.436 128 L HA 0.426 4.768 4.340 0.003 0.000 0.268 128 L C -1.937 174.838 176.870 -0.159 0.000 0.974 128 L CA -0.270 54.360 54.840 -0.349 0.000 0.826 128 L CB 1.911 43.849 42.059 -0.201 0.000 1.291 128 L HN 0.869 nan 8.230 nan 0.000 0.406 129 D N 3.205 123.534 120.400 -0.118 0.000 2.645 129 D HA 0.614 5.256 4.640 0.003 0.000 0.228 129 D C -1.675 174.602 176.300 -0.037 0.000 1.148 129 D CA -0.637 53.324 54.000 -0.066 0.000 0.860 129 D CB 2.514 43.279 40.800 -0.057 0.000 1.548 129 D HN 0.265 nan 8.370 nan 0.000 0.460 130 V N 1.568 121.470 119.914 -0.020 0.000 2.444 130 V HA 0.512 4.633 4.120 0.003 0.000 0.294 130 V C -0.317 175.784 176.094 0.012 0.000 1.022 130 V CA -0.680 61.622 62.300 0.004 0.000 0.850 130 V CB 1.373 33.198 31.823 0.004 0.000 0.992 130 V HN 0.527 nan 8.190 nan 0.000 0.426 131 K N 3.067 123.479 120.400 0.020 0.000 2.426 131 K HA 0.532 4.854 4.320 0.003 0.000 0.251 131 K C -0.966 175.649 176.600 0.024 0.000 0.941 131 K CA -1.043 55.254 56.287 0.018 0.000 0.808 131 K CB 3.256 35.762 32.500 0.010 0.000 1.265 131 K HN 0.634 nan 8.250 nan 0.000 0.432 132 K N 2.001 122.415 120.400 0.023 0.000 2.234 132 K HA 0.332 4.654 4.320 0.003 0.000 0.277 132 K C -1.129 175.482 176.600 0.018 0.000 1.038 132 K CA -0.470 55.831 56.287 0.024 0.000 0.888 132 K CB 1.014 33.529 32.500 0.026 0.000 1.091 132 K HN 0.244 nan 8.250 nan 0.000 0.467 133 V N 3.593 123.516 119.914 0.016 0.000 2.540 133 V HA 0.483 4.605 4.120 0.003 0.000 0.302 133 V C -0.023 176.078 176.094 0.012 0.000 1.035 133 V CA -1.231 61.076 62.300 0.012 0.000 0.873 133 V CB 1.335 33.164 31.823 0.010 0.000 0.992 133 V HN 1.019 nan 8.190 nan 0.000 0.428 134 A N 2.884 125.710 122.820 0.010 0.000 2.584 134 A HA 0.088 4.410 4.320 0.003 0.000 0.239 134 A C 0.326 177.914 177.584 0.008 0.000 1.043 134 A CA 0.289 52.332 52.037 0.009 0.000 0.756 134 A CB -0.113 18.891 19.000 0.008 0.000 0.963 134 A HN 0.857 nan 8.150 nan 0.000 0.511 135 D N 3.763 124.168 120.400 0.008 0.000 2.339 135 D HA 0.218 4.860 4.640 0.003 0.000 0.256 135 D C -1.150 175.153 176.300 0.005 0.000 1.214 135 D CA -1.703 52.301 54.000 0.006 0.000 0.877 135 D CB 1.055 41.859 40.800 0.007 0.000 1.111 135 D HN 0.225 nan 8.370 nan 0.000 0.478 136 P HA -0.194 nan 4.420 nan 0.000 0.218 136 P C 0.723 178.026 177.300 0.004 0.000 1.152 136 P CA 1.253 64.355 63.100 0.004 0.000 0.857 136 P CB 0.329 32.031 31.700 0.003 0.000 0.787 137 E N -0.958 119.245 120.200 0.004 0.000 2.347 137 E HA 0.212 4.564 4.350 0.003 0.000 0.196 137 E C 0.769 177.372 176.600 0.005 0.000 1.008 137 E CA 0.510 56.913 56.400 0.004 0.000 0.852 137 E CB -0.157 29.546 29.700 0.004 0.000 0.783 137 E HN 0.256 nan 8.360 nan 0.000 0.505 138 G N -0.237 108.566 108.800 0.005 0.000 2.801 138 G HA2 0.311 4.272 3.960 0.003 0.000 0.648 138 G HA3 0.311 4.272 3.960 0.003 0.000 0.648 138 G C 0.030 174.934 174.900 0.007 0.000 1.415 138 G CA -0.572 44.532 45.100 0.006 0.000 0.887 138 G HN 0.475 nan 8.290 nan 0.000 0.627 139 G N 0.877 109.682 108.800 0.008 0.000 2.545 139 G HA2 0.296 4.258 3.960 0.003 0.000 0.216 139 G HA3 0.296 4.258 3.960 0.003 0.000 0.216 139 G C -0.382 174.525 174.900 0.011 0.000 1.314 139 G CA 0.376 45.482 45.100 0.010 0.000 0.906 139 G HN 1.486 nan 8.290 nan 0.000 0.563 140 E N 0.114 120.322 120.200 0.013 0.000 2.248 140 E HA 0.581 4.932 4.350 0.003 0.000 0.267 140 E C -0.093 176.516 176.600 0.016 0.000 0.877 140 E CA -0.783 55.626 56.400 0.015 0.000 0.759 140 E CB 1.842 31.553 29.700 0.019 0.000 1.182 140 E HN 0.562 nan 8.360 nan 0.000 0.418 141 R N 1.217 121.727 120.500 0.015 0.000 2.407 141 R HA 0.623 4.964 4.340 0.003 0.000 0.303 141 R C -0.691 175.624 176.300 0.024 0.000 0.981 141 R CA -0.870 55.240 56.100 0.016 0.000 0.905 141 R CB 1.573 31.880 30.300 0.011 0.000 1.099 141 R HN 0.462 nan 8.270 nan 0.000 0.459 142 A N 2.986 125.825 122.820 0.032 0.000 2.276 142 A HA 0.372 4.694 4.320 0.003 0.000 0.300 142 A C -0.135 177.478 177.584 0.047 0.000 1.235 142 A CA -0.571 51.495 52.037 0.049 0.000 0.867 142 A CB 0.681 19.727 19.000 0.076 0.000 1.137 142 A HN 0.460 nan 8.150 nan 0.000 0.527 143 V N 4.868 124.806 119.914 0.040 0.000 2.311 143 V HA 0.270 4.392 4.120 0.003 0.000 0.275 143 V C -0.440 175.678 176.094 0.041 0.000 1.022 143 V CA -0.084 62.237 62.300 0.034 0.000 0.830 143 V CB 0.529 32.362 31.823 0.017 0.000 1.012 143 V HN 0.706 nan 8.190 nan 0.000 0.452 144 I N 4.196 124.804 120.570 0.063 0.000 2.321 144 I HA 0.378 4.550 4.170 0.003 0.000 0.291 144 I C 0.555 176.692 176.117 0.033 0.000 0.998 144 I CA 0.401 61.736 61.300 0.059 0.000 1.227 144 I CB 1.738 39.813 38.000 0.126 0.000 1.368 144 I HN 0.504 nan 8.210 nan 0.000 0.466 145 T N 7.447 121.998 114.554 -0.005 0.000 2.758 145 T HA 0.558 4.909 4.350 0.003 0.000 0.285 145 T C -0.114 174.548 174.700 -0.064 0.000 0.981 145 T CA -0.521 61.565 62.100 -0.024 0.000 0.965 145 T CB 0.430 69.274 68.868 -0.039 0.000 0.927 145 T HN 0.247 nan 8.240 nan 0.000 0.448 146 L N 3.560 124.776 121.223 -0.012 0.000 2.257 146 L HA 0.529 4.871 4.340 0.003 0.000 0.290 146 L C -0.050 176.805 176.870 -0.025 0.000 1.044 146 L CA -0.771 54.076 54.840 0.011 0.000 0.810 146 L CB 0.677 42.904 42.059 0.280 0.000 1.193 146 L HN 0.520 nan 8.230 nan 0.000 0.425 147 D N 3.108 123.355 120.400 -0.255 0.000 2.454 147 D HA 0.548 5.190 4.640 0.003 0.000 0.247 147 D C -0.317 175.951 176.300 -0.053 0.000 1.129 147 D CA -0.127 53.793 54.000 -0.133 0.000 0.877 147 D CB 1.662 42.361 40.800 -0.168 0.000 1.082 147 D HN 0.609 nan 8.370 nan 0.000 0.537 148 G N 2.014 110.899 108.800 0.141 0.000 2.571 148 G HA2 0.441 4.403 3.960 0.003 0.000 0.304 148 G HA3 0.441 4.403 3.960 0.003 0.000 0.304 148 G C -0.730 174.230 174.900 0.100 0.000 1.314 148 G CA -0.891 44.353 45.100 0.241 0.000 0.975 148 G HN 0.298 nan 8.290 nan 0.000 0.485 149 K N 0.507 120.960 120.400 0.088 0.000 2.401 149 K HA 0.214 4.536 4.320 0.003 0.000 0.278 149 K C -0.587 176.037 176.600 0.040 0.000 1.018 149 K CA -0.496 55.827 56.287 0.060 0.000 0.981 149 K CB 0.228 32.754 32.500 0.043 0.000 0.933 149 K HN 0.442 nan 8.250 nan 0.000 0.477 150 Y N 5.522 125.763 120.300 -0.098 0.000 2.402 150 Y HA 0.286 4.837 4.550 0.002 0.000 0.333 150 Y C -1.031 174.848 175.900 -0.036 0.000 1.076 150 Y CA -0.428 57.582 58.100 -0.149 0.000 1.299 150 Y CB 0.302 38.644 38.460 -0.195 0.000 1.197 150 Y HN 0.451 nan 8.280 nan 0.000 0.517 151 L N 10.160 131.061 121.223 -0.538 0.000 2.295 151 L HA 0.440 4.782 4.340 0.003 0.000 0.281 151 L C -2.262 174.166 176.870 -0.736 0.000 1.018 151 L CA -2.149 52.377 54.840 -0.523 0.000 0.841 151 L CB 1.233 43.159 42.059 -0.221 0.000 1.218 151 L HN 0.546 nan 8.230 nan 0.000 0.424 152 P HA 0.159 nan 4.420 nan 0.000 0.274 152 P C -0.582 176.645 177.300 -0.122 0.000 1.237 152 P CA -0.304 62.539 63.100 -0.429 0.000 0.793 152 P CB 1.067 32.639 31.700 -0.214 0.000 0.977 153 T N 2.749 117.307 114.554 0.007 0.000 2.758 153 T HA 0.345 4.697 4.350 0.003 0.000 0.285 153 T C -0.018 174.720 174.700 0.063 0.000 0.981 153 T CA -0.542 61.585 62.100 0.044 0.000 0.965 153 T CB 0.432 69.338 68.868 0.064 0.000 0.927 153 T HN 0.277 nan 8.240 nan 0.000 0.448 154 K N 3.005 123.448 120.400 0.071 0.000 2.328 154 K HA 0.601 4.923 4.320 0.003 0.000 0.246 154 K C -2.648 174.015 176.600 0.104 0.000 0.955 154 K CA -2.114 54.218 56.287 0.074 0.000 0.817 154 K CB 0.925 33.464 32.500 0.065 0.000 1.208 154 K HN 0.292 nan 8.250 nan 0.000 0.432 155 P HA 0.025 nan 4.420 nan 0.000 0.267 155 P C -0.902 176.456 177.300 0.096 0.000 1.200 155 P CA -0.029 63.064 63.100 -0.011 0.000 0.772 155 P CB 0.189 31.850 31.700 -0.066 0.000 0.855 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574