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 3gkt_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPESELIRQS WRVVSRSPLE HGTVLFARLF ALEPSLLPLF QYNGRQFSSP DATA SEQUENCE EDSLSSPEFL DHIRKVMLVI DAAVTNVEDL SSLEEYLTSL GRKHRAVGVR DATA SEQUENCE LSSFSTVGES LLYMLEKSLG PDFTPATRTA WSRLYGAVVQ AMSRGWDG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.280 176.300 -0.034 0.000 0.893 3 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 3 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 4 P HA 0.004 nan 4.420 nan 0.000 0.215 4 P C 0.520 177.794 177.300 -0.043 0.000 1.160 4 P CA 1.093 64.174 63.100 -0.032 0.000 0.869 4 P CB 0.401 32.084 31.700 -0.028 0.000 0.782 5 E N 0.151 120.317 120.200 -0.057 0.000 2.150 5 E HA -0.068 4.282 4.350 0.001 0.000 0.193 5 E C 2.177 178.708 176.600 -0.115 0.000 0.985 5 E CA 0.894 57.245 56.400 -0.082 0.000 0.814 5 E CB -0.163 29.485 29.700 -0.088 0.000 0.752 5 E HN 0.198 nan 8.360 nan 0.000 0.466 6 S N 0.967 116.606 115.700 -0.102 0.000 2.370 6 S HA -0.195 4.275 4.470 0.001 0.000 0.226 6 S C 1.864 176.410 174.600 -0.090 0.000 1.033 6 S CA 1.208 59.340 58.200 -0.115 0.000 1.011 6 S CB -0.127 63.022 63.200 -0.085 0.000 0.852 6 S HN 0.174 nan 8.310 nan 0.000 0.457 7 E N 1.409 121.577 120.200 -0.054 0.000 2.106 7 E HA 0.016 4.366 4.350 0.001 0.000 0.192 7 E C 1.886 178.481 176.600 -0.009 0.000 0.984 7 E CA 0.786 57.172 56.400 -0.023 0.000 0.806 7 E CB -0.404 29.289 29.700 -0.012 0.000 0.750 7 E HN 0.445 nan 8.360 nan 0.000 0.458 8 L N 0.111 121.319 121.223 -0.026 0.000 2.042 8 L HA -0.195 4.146 4.340 0.001 0.000 0.210 8 L C 2.168 179.051 176.870 0.021 0.000 1.076 8 L CA 0.724 55.566 54.840 0.003 0.000 0.749 8 L CB -0.409 41.638 42.059 -0.019 0.000 0.893 8 L HN 0.237 nan 8.230 nan 0.000 0.432 9 I N -0.436 120.056 120.570 -0.130 0.000 2.233 9 I HA -0.225 3.946 4.170 0.001 0.000 0.243 9 I C 2.678 178.805 176.117 0.017 0.000 1.093 9 I CA 1.376 62.504 61.300 -0.288 0.000 1.380 9 I CB -1.069 36.550 38.000 -0.636 0.000 1.067 9 I HN 0.275 nan 8.210 nan 0.000 0.413 10 R N 0.506 121.010 120.500 0.007 0.000 2.083 10 R HA -0.201 4.139 4.340 0.001 0.000 0.237 10 R C 2.310 178.716 176.300 0.177 0.000 1.137 10 R CA 1.533 57.695 56.100 0.102 0.000 0.951 10 R CB -0.302 30.025 30.300 0.045 0.000 0.851 10 R HN 0.505 nan 8.270 nan 0.000 0.434 11 Q N -0.186 119.695 119.800 0.135 0.000 2.119 11 Q HA -0.122 4.218 4.340 0.001 0.000 0.201 11 Q C 2.203 178.314 176.000 0.185 0.000 0.972 11 Q CA 1.911 57.793 55.803 0.131 0.000 0.847 11 Q CB 0.044 28.836 28.738 0.091 0.000 0.903 11 Q HN 0.390 nan 8.270 nan 0.000 0.433 12 S N -0.521 115.350 115.700 0.285 0.000 2.436 12 S HA -0.109 4.362 4.470 0.001 0.000 0.228 12 S C 1.474 176.322 174.600 0.414 0.000 1.014 12 S CA -0.000 58.413 58.200 0.356 0.000 0.950 12 S CB -0.562 62.949 63.200 0.518 0.000 0.784 12 S HN 0.548 nan 8.310 nan 0.000 0.504 13 W N 2.879 124.365 121.300 0.311 0.000 2.467 13 W HA -0.117 4.544 4.660 0.001 0.000 0.275 13 W C 2.851 179.421 176.519 0.086 0.000 1.239 13 W CA 1.145 58.642 57.345 0.254 0.000 1.266 13 W CB -0.206 29.455 29.460 0.334 0.000 1.112 13 W HN 0.535 nan 8.180 nan 0.000 0.576 14 R N 0.487 121.033 120.500 0.078 0.000 2.083 14 R HA -0.184 4.156 4.340 0.001 0.000 0.237 14 R C 1.926 178.124 176.300 -0.170 0.000 1.137 14 R CA 2.237 58.308 56.100 -0.049 0.000 0.951 14 R CB -1.540 28.777 30.300 0.028 0.000 0.851 14 R HN 0.227 nan 8.270 nan 0.000 0.434 15 V N 0.419 120.248 119.914 -0.142 0.000 2.358 15 V HA -0.201 3.919 4.120 0.001 0.000 0.246 15 V C 2.590 178.454 176.094 -0.384 0.000 1.047 15 V CA 1.816 64.008 62.300 -0.180 0.000 1.035 15 V CB -0.145 31.621 31.823 -0.094 0.000 0.658 15 V HN 0.431 nan 8.190 nan 0.000 0.452 16 V N 0.881 120.433 119.914 -0.602 0.000 2.358 16 V HA -0.202 3.918 4.120 0.001 0.000 0.246 16 V C 2.638 178.140 176.094 -0.986 0.000 1.047 16 V CA 2.221 63.858 62.300 -1.105 0.000 1.035 16 V CB -0.679 30.556 31.823 -0.980 0.000 0.658 16 V HN 0.769 nan 8.190 nan 0.000 0.452 17 S N 0.230 115.317 115.700 -1.021 0.000 2.507 17 S HA -0.136 4.334 4.470 0.001 0.000 0.235 17 S C 1.917 176.297 174.600 -0.368 0.000 0.988 17 S CA 0.786 58.495 58.200 -0.819 0.000 0.944 17 S CB -0.466 62.222 63.200 -0.853 0.000 0.762 17 S HN 0.613 nan 8.310 nan 0.000 0.526 18 R N 1.691 122.014 120.500 -0.295 0.000 2.115 18 R HA 0.036 4.376 4.340 0.001 0.000 0.230 18 R C 0.491 176.741 176.300 -0.082 0.000 1.111 18 R CA 1.292 57.307 56.100 -0.142 0.000 0.976 18 R CB -0.266 29.973 30.300 -0.102 0.000 0.870 18 R HN 0.609 nan 8.270 nan 0.000 0.445 19 S N -0.366 115.296 115.700 -0.063 0.000 2.216 19 S HA 0.261 4.731 4.470 0.001 0.000 0.156 19 S C -2.198 172.452 174.600 0.084 0.000 1.665 19 S CA -1.288 56.935 58.200 0.038 0.000 1.262 19 S CB 1.728 64.980 63.200 0.086 0.000 1.207 19 S HN -0.102 nan 8.310 nan 0.000 0.427 20 P HA -0.094 nan 4.420 nan 0.000 0.217 20 P C 1.546 178.890 177.300 0.073 0.000 1.150 20 P CA 0.367 63.474 63.100 0.011 0.000 0.832 20 P CB 0.171 31.882 31.700 0.019 0.000 0.787 21 L N 0.653 121.907 121.223 0.050 0.000 2.027 21 L HA -0.080 4.260 4.340 0.001 0.000 0.206 21 L C 2.356 179.250 176.870 0.040 0.000 1.074 21 L CA 1.893 56.758 54.840 0.041 0.000 0.745 21 L CB -1.460 40.610 42.059 0.017 0.000 0.898 21 L HN -0.145 nan 8.230 nan 0.000 0.433 22 E N -1.270 118.939 120.200 0.015 0.000 2.085 22 E HA -0.271 4.080 4.350 0.001 0.000 0.194 22 E C 2.066 178.604 176.600 -0.103 0.000 0.994 22 E CA 1.777 58.142 56.400 -0.059 0.000 0.801 22 E CB -0.214 29.412 29.700 -0.123 0.000 0.743 22 E HN 0.644 nan 8.360 nan 0.000 0.453 23 H N -0.815 118.233 119.070 -0.036 0.000 2.363 23 H HA -0.001 4.556 4.556 0.001 0.000 0.301 23 H C 2.182 177.518 175.328 0.013 0.000 1.074 23 H CA 1.301 57.322 56.048 -0.045 0.000 1.354 23 H CB -0.396 29.301 29.762 -0.108 0.000 1.397 23 H HN 0.229 nan 8.280 nan 0.000 0.516 24 G N -0.611 108.292 108.800 0.171 0.000 2.442 24 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 24 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 24 G C 1.693 176.743 174.900 0.250 0.000 1.141 24 G CA 1.511 46.740 45.100 0.215 0.000 0.763 24 G HN 0.355 nan 8.290 nan 0.000 0.554 25 T N 0.754 115.401 114.554 0.155 0.000 2.746 25 T HA -0.100 4.251 4.350 0.001 0.000 0.267 25 T C 2.580 177.364 174.700 0.140 0.000 1.039 25 T CA 1.147 63.340 62.100 0.156 0.000 1.142 25 T CB -0.212 68.703 68.868 0.079 0.000 0.866 25 T HN 0.085 nan 8.240 nan 0.000 0.444 26 V N 1.706 121.667 119.914 0.079 0.000 2.255 26 V HA -0.164 3.957 4.120 0.001 0.000 0.247 26 V C 2.387 178.538 176.094 0.095 0.000 1.051 26 V CA 1.613 63.961 62.300 0.081 0.000 1.018 26 V CB -0.747 31.094 31.823 0.029 0.000 0.641 26 V HN 0.420 nan 8.190 nan 0.000 0.445 27 L N -1.116 120.144 121.223 0.061 0.000 1.989 27 L HA -0.227 4.114 4.340 0.001 0.000 0.211 27 L C 2.369 179.091 176.870 -0.246 0.000 1.071 27 L CA 2.116 56.909 54.840 -0.078 0.000 0.749 27 L CB -0.306 41.680 42.059 -0.121 0.000 0.890 27 L HN 0.248 nan 8.230 nan 0.000 0.431 28 F N -0.309 119.603 119.950 -0.063 0.000 2.206 28 F HA -0.110 4.418 4.527 0.001 0.000 0.298 28 F C 2.561 178.237 175.800 -0.207 0.000 1.090 28 F CA 1.029 58.919 58.000 -0.183 0.000 1.323 28 F CB -0.758 38.199 39.000 -0.072 0.000 1.028 28 F HN 0.156 nan 8.300 nan 0.000 0.492 29 A N 0.209 123.096 122.820 0.111 0.000 1.908 29 A HA -0.273 4.048 4.320 0.001 0.000 0.218 29 A C 2.178 179.754 177.584 -0.013 0.000 1.181 29 A CA 2.117 54.209 52.037 0.092 0.000 0.627 29 A CB -0.709 18.343 19.000 0.087 0.000 0.818 29 A HN 0.280 nan 8.150 nan 0.000 0.445 30 R N -0.502 119.934 120.500 -0.106 0.000 2.081 30 R HA -0.082 4.259 4.340 0.001 0.000 0.235 30 R C 1.881 178.042 176.300 -0.231 0.000 1.131 30 R CA 1.659 57.603 56.100 -0.260 0.000 0.960 30 R CB -0.904 29.147 30.300 -0.414 0.000 0.856 30 R HN 0.416 nan 8.270 nan 0.000 0.436 31 L N -0.310 120.746 121.223 -0.277 0.000 2.012 31 L HA -0.076 4.265 4.340 0.001 0.000 0.210 31 L C 1.721 178.519 176.870 -0.119 0.000 1.073 31 L CA 1.834 56.495 54.840 -0.299 0.000 0.748 31 L CB -0.643 41.097 42.059 -0.532 0.000 0.891 31 L HN 0.168 nan 8.230 nan 0.000 0.431 32 F N -0.335 119.631 119.950 0.027 0.000 2.325 32 F HA 0.075 4.603 4.527 0.001 0.000 0.299 32 F C 2.469 178.260 175.800 -0.014 0.000 1.090 32 F CA 0.607 58.628 58.000 0.035 0.000 1.392 32 F CB -1.460 37.570 39.000 0.050 0.000 1.053 32 F HN 0.180 nan 8.300 nan 0.000 0.521 33 A N -0.071 122.820 122.820 0.117 0.000 1.969 33 A HA -0.058 4.263 4.320 0.001 0.000 0.218 33 A C 2.209 179.788 177.584 -0.008 0.000 1.169 33 A CA 1.208 53.260 52.037 0.025 0.000 0.635 33 A CB -0.839 18.133 19.000 -0.047 0.000 0.810 33 A HN 0.383 nan 8.150 nan 0.000 0.445 34 L N -1.762 119.441 121.223 -0.034 0.000 2.209 34 L HA 0.111 4.451 4.340 0.001 0.000 0.207 34 L C 1.262 178.134 176.870 0.003 0.000 1.094 34 L CA 0.827 55.642 54.840 -0.042 0.000 0.790 34 L CB 0.128 42.134 42.059 -0.087 0.000 0.932 34 L HN 0.434 nan 8.230 nan 0.000 0.447 35 E N 0.010 120.239 120.200 0.049 0.000 3.132 35 E HA 0.151 4.502 4.350 0.001 0.000 0.241 35 E C -1.961 174.741 176.600 0.169 0.000 1.196 35 E CA -1.493 54.954 56.400 0.079 0.000 0.869 35 E CB 1.109 30.842 29.700 0.054 0.000 1.387 35 E HN -0.046 nan 8.360 nan 0.000 0.393 36 P HA -0.169 nan 4.420 nan 0.000 0.223 36 P C 1.196 178.552 177.300 0.094 0.000 1.144 36 P CA 0.973 64.145 63.100 0.120 0.000 0.783 36 P CB 0.116 31.843 31.700 0.044 0.000 0.771 37 S N -0.850 114.905 115.700 0.092 0.000 2.507 37 S HA -0.038 4.433 4.470 0.001 0.000 0.235 37 S C 1.843 176.512 174.600 0.114 0.000 0.988 37 S CA 0.510 58.754 58.200 0.074 0.000 0.944 37 S CB -1.471 61.761 63.200 0.053 0.000 0.762 37 S HN 0.125 nan 8.310 nan 0.000 0.526 38 L N 0.127 121.476 121.223 0.211 0.000 2.291 38 L HA 0.082 4.423 4.340 0.001 0.000 0.214 38 L C 2.381 179.487 176.870 0.394 0.000 1.120 38 L CA 0.343 55.371 54.840 0.313 0.000 0.799 38 L CB -0.550 41.770 42.059 0.434 0.000 0.925 38 L HN 0.298 nan 8.230 nan 0.000 0.446 39 L N 1.338 122.672 121.223 0.185 0.000 2.043 39 L HA -0.136 4.204 4.340 0.001 0.000 0.212 39 L C -0.512 176.442 176.870 0.140 0.000 1.075 39 L CA 2.173 56.962 54.840 -0.084 0.000 0.752 39 L CB -1.363 40.430 42.059 -0.445 0.000 0.891 39 L HN 0.133 nan 8.230 nan 0.000 0.432 40 P HA -0.094 nan 4.420 nan 0.000 0.230 40 P C 1.860 179.153 177.300 -0.012 0.000 1.158 40 P CA 1.063 64.169 63.100 0.012 0.000 0.769 40 P CB -0.086 31.608 31.700 -0.011 0.000 0.807 41 L N -2.500 118.726 121.223 0.005 0.000 2.465 41 L HA -0.009 4.331 4.340 0.001 0.000 0.224 41 L C 0.562 177.238 176.870 -0.323 0.000 1.145 41 L CA 0.497 55.246 54.840 -0.151 0.000 0.834 41 L CB -0.628 41.324 42.059 -0.178 0.000 0.944 41 L HN -0.090 nan 8.230 nan 0.000 0.451 42 F N 1.007 120.924 119.950 -0.055 0.000 2.351 42 F HA 0.227 4.755 4.527 0.001 0.000 0.362 42 F C 0.413 175.865 175.800 -0.579 0.000 1.131 42 F CA -0.471 57.383 58.000 -0.243 0.000 1.187 42 F CB 0.231 39.354 39.000 0.203 0.000 1.434 42 F HN 0.010 nan 8.300 nan 0.000 0.553 43 Q N 3.686 123.185 119.800 -0.500 0.000 2.398 43 Q HA 0.383 4.723 4.340 0.001 0.000 0.251 43 Q C -1.438 174.268 176.000 -0.490 0.000 0.999 43 Q CA -0.610 54.932 55.803 -0.435 0.000 0.874 43 Q CB 1.211 29.799 28.738 -0.249 0.000 1.215 43 Q HN 0.463 nan 8.270 nan 0.000 0.470 44 Y N 0.735 120.961 120.300 -0.124 0.000 2.393 44 Y HA 0.213 4.763 4.550 0.001 0.000 0.341 44 Y C 0.238 176.101 175.900 -0.061 0.000 0.988 44 Y CA -1.587 56.490 58.100 -0.038 0.000 1.078 44 Y CB 1.571 40.050 38.460 0.033 0.000 1.203 44 Y HN 0.684 nan 8.280 nan 0.000 0.453 45 N N 1.044 119.825 118.700 0.136 0.000 2.721 45 N HA -0.207 4.533 4.740 0.001 0.000 0.249 45 N C 0.883 176.399 175.510 0.010 0.000 1.072 45 N CA 0.864 53.951 53.050 0.063 0.000 0.710 45 N CB -0.961 37.565 38.487 0.065 0.000 0.993 45 N HN 1.221 nan 8.380 nan 0.000 0.547 46 G N -1.100 107.691 108.800 -0.015 0.000 2.168 46 G HA2 -0.390 3.570 3.960 0.001 0.000 0.257 46 G HA3 -0.390 3.570 3.960 0.001 0.000 0.257 46 G C 0.086 174.945 174.900 -0.068 0.000 0.997 46 G CA 0.882 45.957 45.100 -0.041 0.000 0.708 46 G HN 0.571 nan 8.290 nan 0.000 0.520 47 R N -0.647 119.792 120.500 -0.102 0.000 2.803 47 R HA 0.637 4.977 4.340 0.001 0.000 0.276 47 R C -0.115 176.042 176.300 -0.239 0.000 0.978 47 R CA -0.781 55.240 56.100 -0.131 0.000 0.939 47 R CB 1.371 31.611 30.300 -0.100 0.000 1.179 47 R HN 0.280 nan 8.270 nan 0.000 0.472 48 Q N 1.984 121.665 119.800 -0.198 0.000 2.271 48 Q HA 0.282 4.622 4.340 0.001 0.000 0.258 48 Q C -1.128 174.757 176.000 -0.193 0.000 0.936 48 Q CA -0.657 55.012 55.803 -0.223 0.000 0.909 48 Q CB 0.785 29.456 28.738 -0.112 0.000 1.253 48 Q HN 0.348 nan 8.270 nan 0.000 0.440 49 F N 1.864 121.776 119.950 -0.064 0.000 2.538 49 F HA 0.001 4.528 4.527 0.001 0.000 0.371 49 F C 1.561 177.284 175.800 -0.129 0.000 1.087 49 F CA 0.180 58.111 58.000 -0.116 0.000 1.250 49 F CB 1.008 39.880 39.000 -0.213 0.000 1.110 49 F HN 0.645 nan 8.300 nan 0.000 0.570 50 S N 1.481 117.234 115.700 0.088 0.000 2.362 50 S HA -0.027 4.443 4.470 0.001 0.000 0.221 50 S C 0.731 175.306 174.600 -0.042 0.000 1.032 50 S CA 0.924 59.127 58.200 0.007 0.000 0.973 50 S CB -0.125 63.077 63.200 0.002 0.000 0.849 50 S HN 0.710 nan 8.310 nan 0.000 0.465 51 S N -0.463 115.193 115.700 -0.072 0.000 2.634 51 S HA 0.619 5.090 4.470 0.001 0.000 0.296 51 S C -2.562 171.894 174.600 -0.239 0.000 1.104 51 S CA -1.303 56.820 58.200 -0.129 0.000 0.920 51 S CB 1.391 64.537 63.200 -0.090 0.000 1.111 51 S HN -0.015 nan 8.310 nan 0.000 0.493 52 P HA -0.140 nan 4.420 nan 0.000 0.216 52 P C 1.533 178.673 177.300 -0.267 0.000 1.150 52 P CA 1.301 64.218 63.100 -0.304 0.000 0.837 52 P CB -0.035 31.625 31.700 -0.067 0.000 0.786 53 E N -0.056 120.037 120.200 -0.178 0.000 2.204 53 E HA -0.218 4.133 4.350 0.001 0.000 0.195 53 E C 1.088 177.538 176.600 -0.251 0.000 0.990 53 E CA 1.262 57.565 56.400 -0.162 0.000 0.821 53 E CB -1.218 28.427 29.700 -0.093 0.000 0.750 53 E HN 0.251 nan 8.360 nan 0.000 0.477 54 D N 1.835 122.058 120.400 -0.295 0.000 2.123 54 D HA -0.158 4.482 4.640 0.001 0.000 0.196 54 D C 2.225 178.054 176.300 -0.786 0.000 0.992 54 D CA 2.293 56.090 54.000 -0.339 0.000 0.833 54 D CB -0.285 40.430 40.800 -0.141 0.000 0.954 54 D HN 0.413 nan 8.370 nan 0.000 0.455 55 S N 0.524 115.443 115.700 -1.301 0.000 2.399 55 S HA -0.101 4.369 4.470 0.001 0.000 0.231 55 S C 2.199 176.221 174.600 -0.964 0.000 1.022 55 S CA 0.529 57.506 58.200 -2.038 0.000 0.983 55 S CB -0.708 61.100 63.200 -2.320 0.000 0.803 55 S HN 0.263 nan 8.310 nan 0.000 0.480 56 L N 2.315 123.235 121.223 -0.504 0.000 2.456 56 L HA 0.027 4.367 4.340 0.001 0.000 0.224 56 L C 2.559 179.371 176.870 -0.096 0.000 1.148 56 L CA 1.057 55.810 54.840 -0.145 0.000 0.825 56 L CB -0.642 41.375 42.059 -0.070 0.000 0.937 56 L HN 0.574 nan 8.230 nan 0.000 0.450 57 S N -2.632 112.976 115.700 -0.153 0.000 2.575 57 S HA 0.022 4.492 4.470 0.001 0.000 0.215 57 S C 0.936 175.525 174.600 -0.017 0.000 0.966 57 S CA -0.358 57.803 58.200 -0.067 0.000 0.911 57 S CB 0.103 63.268 63.200 -0.058 0.000 0.780 57 S HN 0.219 nan 8.310 nan 0.000 0.514 58 S N 3.013 118.704 115.700 -0.015 0.000 2.430 58 S HA 0.427 4.897 4.470 0.001 0.000 0.289 58 S C -1.582 173.052 174.600 0.056 0.000 1.143 58 S CA -1.693 56.564 58.200 0.095 0.000 1.067 58 S CB 1.101 64.490 63.200 0.315 0.000 0.964 58 S HN 0.114 nan 8.310 nan 0.000 0.485 59 P HA -0.077 nan 4.420 nan 0.000 0.218 59 P C 0.760 178.010 177.300 -0.083 0.000 1.149 59 P CA 1.125 64.212 63.100 -0.022 0.000 0.817 59 P CB 0.158 31.846 31.700 -0.020 0.000 0.785 60 E N -1.023 119.059 120.200 -0.198 0.000 2.072 60 E HA -0.144 4.206 4.350 0.001 0.000 0.191 60 E C 1.796 178.156 176.600 -0.400 0.000 0.985 60 E CA 0.832 56.961 56.400 -0.453 0.000 0.801 60 E CB -0.977 28.081 29.700 -1.070 0.000 0.750 60 E HN 0.196 nan 8.360 nan 0.000 0.452 61 F N 0.877 120.612 119.950 -0.359 0.000 2.134 61 F HA -0.116 4.411 4.527 0.001 0.000 0.299 61 F C 1.684 177.408 175.800 -0.126 0.000 1.097 61 F CA 1.219 59.152 58.000 -0.111 0.000 1.264 61 F CB 0.005 38.969 39.000 -0.059 0.000 1.001 61 F HN -0.055 nan 8.300 nan 0.000 0.479 62 L N -0.256 120.943 121.223 -0.038 0.000 2.093 62 L HA -0.210 4.130 4.340 0.001 0.000 0.208 62 L C 2.123 178.921 176.870 -0.120 0.000 1.085 62 L CA 1.263 56.045 54.840 -0.096 0.000 0.755 62 L CB -0.892 41.163 42.059 -0.007 0.000 0.904 62 L HN 0.069 nan 8.230 nan 0.000 0.435 63 D N -0.921 119.430 120.400 -0.082 0.000 2.123 63 D HA -0.245 4.395 4.640 0.001 0.000 0.196 63 D C 2.024 178.304 176.300 -0.034 0.000 0.992 63 D CA 1.254 55.227 54.000 -0.045 0.000 0.833 63 D CB -0.300 40.482 40.800 -0.030 0.000 0.954 63 D HN 0.391 nan 8.370 nan 0.000 0.455 64 H N 1.070 120.048 119.070 -0.153 0.000 2.353 64 H HA -0.073 4.484 4.556 0.001 0.000 0.300 64 H C 2.341 177.540 175.328 -0.214 0.000 1.090 64 H CA 0.985 56.959 56.048 -0.124 0.000 1.327 64 H CB -0.255 29.451 29.762 -0.093 0.000 1.383 64 H HN 0.135 nan 8.280 nan 0.000 0.508 65 I N 0.733 121.088 120.570 -0.358 0.000 2.151 65 I HA -0.340 3.830 4.170 0.001 0.000 0.243 65 I C 2.911 178.988 176.117 -0.067 0.000 1.080 65 I CA 1.566 62.710 61.300 -0.260 0.000 1.339 65 I CB -0.354 37.510 38.000 -0.227 0.000 1.039 65 I HN 0.245 nan 8.210 nan 0.000 0.409 66 R N 0.885 121.352 120.500 -0.055 0.000 2.096 66 R HA -0.166 4.174 4.340 0.001 0.000 0.235 66 R C 2.305 178.620 176.300 0.025 0.000 1.127 66 R CA 1.290 57.396 56.100 0.010 0.000 0.968 66 R CB -0.290 30.015 30.300 0.009 0.000 0.861 66 R HN 0.414 nan 8.270 nan 0.000 0.440 67 K N 0.264 120.651 120.400 -0.023 0.000 2.026 67 K HA -0.110 4.210 4.320 0.001 0.000 0.208 67 K C 2.104 178.725 176.600 0.035 0.000 1.048 67 K CA 1.462 57.751 56.287 0.003 0.000 0.929 67 K CB -0.218 32.268 32.500 -0.023 0.000 0.713 67 K HN -0.022 nan 8.250 nan 0.000 0.439 68 V N 1.524 121.420 119.914 -0.029 0.000 2.287 68 V HA -0.277 3.843 4.120 0.001 0.000 0.248 68 V C 2.336 178.549 176.094 0.199 0.000 1.053 68 V CA 1.589 63.957 62.300 0.113 0.000 1.027 68 V CB -0.371 31.581 31.823 0.216 0.000 0.646 68 V HN 0.358 nan 8.190 nan 0.000 0.447 69 M N -0.997 118.729 119.600 0.209 0.000 2.175 69 M HA -0.094 4.386 4.480 0.001 0.000 0.264 69 M C 2.193 178.680 176.300 0.312 0.000 1.063 69 M CA 1.712 57.200 55.300 0.314 0.000 1.119 69 M CB -1.105 31.660 32.600 0.274 0.000 1.377 69 M HN 0.286 nan 8.290 nan 0.000 0.415 70 L N -0.656 120.689 121.223 0.204 0.000 2.141 70 L HA -0.151 4.190 4.340 0.001 0.000 0.209 70 L C 2.412 179.364 176.870 0.137 0.000 1.094 70 L CA 0.475 55.416 54.840 0.169 0.000 0.763 70 L CB -0.417 41.709 42.059 0.112 0.000 0.908 70 L HN 0.051 nan 8.230 nan 0.000 0.437 71 V N 0.078 120.083 119.914 0.152 0.000 2.358 71 V HA -0.284 3.837 4.120 0.001 0.000 0.246 71 V C 2.266 178.416 176.094 0.094 0.000 1.047 71 V CA 1.744 64.135 62.300 0.151 0.000 1.035 71 V CB -0.300 31.668 31.823 0.243 0.000 0.658 71 V HN 0.318 nan 8.190 nan 0.000 0.452 72 I N 0.461 121.088 120.570 0.095 0.000 2.226 72 I HA -0.272 3.899 4.170 0.001 0.000 0.245 72 I C 2.350 178.305 176.117 -0.270 0.000 1.100 72 I CA 2.088 63.346 61.300 -0.070 0.000 1.374 72 I CB -0.522 37.419 38.000 -0.097 0.000 1.057 72 I HN 0.358 nan 8.210 nan 0.000 0.413 73 D N 1.014 121.393 120.400 -0.035 0.000 2.158 73 D HA -0.208 4.432 4.640 0.001 0.000 0.197 73 D C 2.134 178.419 176.300 -0.026 0.000 0.995 73 D CA 1.576 55.618 54.000 0.071 0.000 0.846 73 D CB 0.080 41.097 40.800 0.362 0.000 0.941 73 D HN 0.344 nan 8.370 nan 0.000 0.456 74 A N 0.029 122.836 122.820 -0.021 0.000 1.968 74 A HA 0.152 4.472 4.320 0.001 0.000 0.217 74 A C 2.292 179.829 177.584 -0.078 0.000 1.169 74 A CA 1.682 53.689 52.037 -0.050 0.000 0.638 74 A CB -0.751 18.205 19.000 -0.073 0.000 0.812 74 A HN 0.298 nan 8.150 nan 0.000 0.446 75 A N -0.375 122.387 122.820 -0.097 0.000 1.898 75 A HA 0.013 4.334 4.320 0.001 0.000 0.216 75 A C 2.208 179.679 177.584 -0.187 0.000 1.181 75 A CA 1.731 53.696 52.037 -0.119 0.000 0.620 75 A CB -0.897 18.043 19.000 -0.099 0.000 0.819 75 A HN 0.350 nan 8.150 nan 0.000 0.442 76 V N -0.157 119.589 119.914 -0.280 0.000 2.261 76 V HA -0.251 3.869 4.120 0.001 0.000 0.246 76 V C 2.743 178.749 176.094 -0.146 0.000 1.047 76 V CA 2.527 64.651 62.300 -0.293 0.000 1.015 76 V CB -1.424 30.136 31.823 -0.439 0.000 0.642 76 V HN 0.602 nan 8.190 nan 0.000 0.446 77 T N 0.592 115.093 114.554 -0.089 0.000 2.699 77 T HA -0.215 4.136 4.350 0.001 0.000 0.268 77 T C 1.233 175.899 174.700 -0.057 0.000 1.036 77 T CA 2.050 64.124 62.100 -0.043 0.000 1.147 77 T CB -0.429 68.428 68.868 -0.019 0.000 0.862 77 T HN 0.550 nan 8.240 nan 0.000 0.446 78 N N 0.416 119.072 118.700 -0.073 0.000 2.320 78 N HA 0.242 4.982 4.740 0.001 0.000 0.237 78 N C 1.096 176.556 175.510 -0.082 0.000 1.129 78 N CA -0.120 52.890 53.050 -0.067 0.000 0.854 78 N CB 0.506 38.959 38.487 -0.056 0.000 1.083 78 N HN 0.055 nan 8.380 nan 0.000 0.504 79 V N 0.493 120.343 119.914 -0.107 0.000 2.594 79 V HA -0.181 3.939 4.120 0.001 0.000 0.253 79 V C 1.566 177.599 176.094 -0.102 0.000 1.069 79 V CA 1.762 63.981 62.300 -0.134 0.000 1.082 79 V CB -0.063 31.650 31.823 -0.184 0.000 0.680 79 V HN 0.378 nan 8.190 nan 0.000 0.469 80 E N -0.528 119.625 120.200 -0.078 0.000 2.435 80 E HA 0.048 4.398 4.350 0.001 0.000 0.195 80 E C -0.174 176.395 176.600 -0.051 0.000 1.029 80 E CA 0.400 56.764 56.400 -0.061 0.000 0.865 80 E CB 0.218 29.888 29.700 -0.049 0.000 0.833 80 E HN 0.579 nan 8.360 nan 0.000 0.510 81 D N -0.108 120.261 120.400 -0.050 0.000 2.362 81 D HA 0.134 4.774 4.640 0.001 0.000 0.232 81 D C 0.378 176.654 176.300 -0.039 0.000 1.329 81 D CA -0.090 53.886 54.000 -0.040 0.000 0.944 81 D CB 0.612 41.394 40.800 -0.031 0.000 1.471 81 D HN -0.057 nan 8.370 nan 0.000 0.533 82 L N 0.684 121.882 121.223 -0.041 0.000 2.599 82 L HA -0.026 4.314 4.340 0.001 0.000 0.230 82 L C 1.906 178.763 176.870 -0.021 0.000 1.141 82 L CA 0.387 55.205 54.840 -0.036 0.000 0.877 82 L CB 0.019 42.051 42.059 -0.045 0.000 1.009 82 L HN 0.162 nan 8.230 nan 0.000 0.447 83 S N 0.131 115.819 115.700 -0.020 0.000 2.374 83 S HA -0.213 4.258 4.470 0.001 0.000 0.227 83 S C 2.085 176.683 174.600 -0.003 0.000 1.037 83 S CA 1.783 59.976 58.200 -0.011 0.000 1.024 83 S CB -0.374 62.819 63.200 -0.013 0.000 0.861 83 S HN 0.637 nan 8.310 nan 0.000 0.456 84 S N 1.417 117.113 115.700 -0.007 0.000 2.507 84 S HA 0.135 4.606 4.470 0.001 0.000 0.235 84 S C 1.390 175.995 174.600 0.008 0.000 0.988 84 S CA 0.546 58.744 58.200 -0.003 0.000 0.944 84 S CB -0.458 62.734 63.200 -0.014 0.000 0.762 84 S HN 0.438 nan 8.310 nan 0.000 0.526 85 L N 0.675 121.907 121.223 0.016 0.000 2.640 85 L HA 0.287 4.627 4.340 0.001 0.000 0.230 85 L C 2.421 179.346 176.870 0.091 0.000 1.123 85 L CA 0.283 55.157 54.840 0.056 0.000 0.900 85 L CB -0.181 41.906 42.059 0.046 0.000 1.146 85 L HN 0.341 nan 8.230 nan 0.000 0.484 86 E N 0.923 121.152 120.200 0.047 0.000 2.058 86 E HA -0.254 4.097 4.350 0.001 0.000 0.194 86 E C 1.818 178.442 176.600 0.040 0.000 0.997 86 E CA 1.514 57.934 56.400 0.032 0.000 0.801 86 E CB 0.269 29.976 29.700 0.012 0.000 0.746 86 E HN 0.321 nan 8.360 nan 0.000 0.450 87 E N -0.229 120.002 120.200 0.053 0.000 2.072 87 E HA -0.197 4.154 4.350 0.001 0.000 0.191 87 E C 1.920 178.555 176.600 0.058 0.000 0.985 87 E CA 1.048 57.474 56.400 0.044 0.000 0.801 87 E CB -0.540 29.187 29.700 0.045 0.000 0.750 87 E HN 0.483 nan 8.360 nan 0.000 0.452 88 Y N 1.346 121.640 120.300 -0.009 0.000 2.181 88 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 88 Y C 2.155 178.054 175.900 -0.002 0.000 1.146 88 Y CA 1.271 59.368 58.100 -0.005 0.000 1.164 88 Y CB -0.254 38.207 38.460 0.001 0.000 0.982 88 Y HN -0.074 nan 8.280 nan 0.000 0.515 89 L N -0.988 120.240 121.223 0.008 0.000 2.109 89 L HA -0.182 4.159 4.340 0.001 0.000 0.207 89 L C 2.333 179.136 176.870 -0.112 0.000 1.086 89 L CA 1.579 56.379 54.840 -0.066 0.000 0.760 89 L CB -0.814 41.263 42.059 0.031 0.000 0.910 89 L HN 0.175 nan 8.230 nan 0.000 0.437 90 T N -0.934 113.576 114.554 -0.073 0.000 2.684 90 T HA -0.187 4.163 4.350 0.001 0.000 0.267 90 T C 2.119 176.739 174.700 -0.132 0.000 1.036 90 T CA 1.851 63.908 62.100 -0.070 0.000 1.148 90 T CB -0.127 68.717 68.868 -0.040 0.000 0.863 90 T HN 0.249 nan 8.240 nan 0.000 0.436 91 S N 0.961 116.561 115.700 -0.167 0.000 2.406 91 S HA 0.048 4.519 4.470 0.001 0.000 0.228 91 S C 1.872 176.316 174.600 -0.261 0.000 1.020 91 S CA 0.338 58.419 58.200 -0.198 0.000 0.965 91 S CB -0.366 62.733 63.200 -0.168 0.000 0.798 91 S HN 0.216 nan 8.310 nan 0.000 0.488 92 L N 2.069 123.095 121.223 -0.328 0.000 2.131 92 L HA 0.028 4.369 4.340 0.001 0.000 0.210 92 L C 2.176 178.988 176.870 -0.098 0.000 1.092 92 L CA 1.639 56.326 54.840 -0.254 0.000 0.759 92 L CB -1.165 40.728 42.059 -0.276 0.000 0.903 92 L HN 0.314 nan 8.230 nan 0.000 0.435 93 G N -1.015 107.688 108.800 -0.161 0.000 2.404 93 G HA2 -0.213 3.748 3.960 0.001 0.000 0.215 93 G HA3 -0.213 3.748 3.960 0.001 0.000 0.215 93 G C 1.700 176.132 174.900 -0.780 0.000 1.174 93 G CA 0.549 45.441 45.100 -0.347 0.000 0.780 93 G HN 0.349 nan 8.290 nan 0.000 0.537 94 R N 0.357 120.560 120.500 -0.495 0.000 2.096 94 R HA -0.107 4.233 4.340 0.001 0.000 0.240 94 R C 2.489 178.557 176.300 -0.388 0.000 1.139 94 R CA 1.580 57.414 56.100 -0.445 0.000 0.952 94 R CB -0.301 29.842 30.300 -0.262 0.000 0.854 94 R HN 0.290 nan 8.270 nan 0.000 0.436 95 K N 0.583 120.792 120.400 -0.317 0.000 2.063 95 K HA -0.185 4.136 4.320 0.001 0.000 0.208 95 K C 1.739 178.168 176.600 -0.285 0.000 1.048 95 K CA 1.830 57.944 56.287 -0.288 0.000 0.928 95 K CB -0.285 32.021 32.500 -0.323 0.000 0.713 95 K HN 0.362 nan 8.250 nan 0.000 0.442 96 H N -0.943 118.016 119.070 -0.185 0.000 2.395 96 H HA 0.084 4.640 4.556 0.001 0.000 0.299 96 H C 2.094 177.376 175.328 -0.077 0.000 1.070 96 H CA 1.531 57.568 56.048 -0.019 0.000 1.356 96 H CB 0.060 29.979 29.762 0.262 0.000 1.401 96 H HN 0.149 nan 8.280 nan 0.000 0.524 97 R N 0.894 121.170 120.500 -0.374 0.000 2.096 97 R HA -0.178 4.162 4.340 0.001 0.000 0.240 97 R C 2.308 178.523 176.300 -0.141 0.000 1.139 97 R CA 1.361 57.230 56.100 -0.386 0.000 0.952 97 R CB -0.344 29.330 30.300 -1.043 0.000 0.854 97 R HN 0.350 nan 8.270 nan 0.000 0.436 98 A N 0.599 123.312 122.820 -0.179 0.000 1.933 98 A HA -0.127 4.194 4.320 0.001 0.000 0.218 98 A C 2.162 179.706 177.584 -0.066 0.000 1.175 98 A CA 1.751 53.721 52.037 -0.111 0.000 0.628 98 A CB -0.548 18.375 19.000 -0.128 0.000 0.814 98 A HN 0.385 nan 8.150 nan 0.000 0.444 99 V N -3.944 115.937 119.914 -0.054 0.000 3.461 99 V HA 0.479 4.600 4.120 0.001 0.000 0.267 99 V C 1.406 177.491 176.094 -0.014 0.000 1.186 99 V CA 1.011 63.283 62.300 -0.047 0.000 1.154 99 V CB -0.686 31.094 31.823 -0.071 0.000 0.802 99 V HN 1.495 nan 8.190 nan 0.000 0.474 100 G N -0.273 108.552 108.800 0.042 0.000 2.154 100 G HA2 -0.167 3.793 3.960 0.001 0.000 0.186 100 G HA3 -0.167 3.793 3.960 0.001 0.000 0.186 100 G C -0.060 174.927 174.900 0.144 0.000 1.000 100 G CA -0.179 44.966 45.100 0.074 0.000 0.664 100 G HN 0.732 nan 8.290 nan 0.000 0.513 101 V N 2.123 122.178 119.914 0.236 0.000 2.555 101 V HA 0.396 4.517 4.120 0.001 0.000 0.286 101 V C 1.154 177.527 176.094 0.464 0.000 1.044 101 V CA -0.392 62.092 62.300 0.307 0.000 1.026 101 V CB 0.938 32.996 31.823 0.392 0.000 0.981 101 V HN 0.387 nan 8.190 nan 0.000 0.480 102 R N 3.133 123.798 120.500 0.275 0.000 2.441 102 R HA 0.222 4.563 4.340 0.001 0.000 0.284 102 R C 1.000 177.328 176.300 0.048 0.000 1.070 102 R CA -0.765 55.451 56.100 0.194 0.000 1.047 102 R CB 0.679 31.029 30.300 0.084 0.000 1.016 102 R HN 0.601 nan 8.270 nan 0.000 0.477 103 L N 3.028 124.026 121.223 -0.374 0.000 2.079 103 L HA -0.243 4.098 4.340 0.001 0.000 0.210 103 L C 2.191 178.933 176.870 -0.213 0.000 1.081 103 L CA 2.340 56.731 54.840 -0.748 0.000 0.752 103 L CB -0.634 40.716 42.059 -1.183 0.000 0.896 103 L HN 0.836 nan 8.230 nan 0.000 0.433 104 S N -2.135 113.481 115.700 -0.139 0.000 2.419 104 S HA -0.177 4.293 4.470 0.001 0.000 0.233 104 S C 1.976 176.573 174.600 -0.006 0.000 1.016 104 S CA 1.264 59.433 58.200 -0.052 0.000 0.974 104 S CB -0.939 62.236 63.200 -0.043 0.000 0.786 104 S HN 0.520 nan 8.310 nan 0.000 0.492 105 S N 1.235 116.927 115.700 -0.012 0.000 2.440 105 S HA 0.045 4.515 4.470 0.001 0.000 0.238 105 S C 1.140 175.662 174.600 -0.130 0.000 1.010 105 S CA 1.109 59.269 58.200 -0.068 0.000 0.972 105 S CB -0.616 62.523 63.200 -0.101 0.000 0.774 105 S HN 0.619 nan 8.310 nan 0.000 0.501 106 F N 1.876 121.818 119.950 -0.014 0.000 2.365 106 F HA -0.048 4.480 4.527 0.001 0.000 0.300 106 F C 2.526 178.422 175.800 0.161 0.000 1.090 106 F CA 0.589 58.630 58.000 0.070 0.000 1.408 106 F CB -0.412 38.594 39.000 0.009 0.000 1.060 106 F HN 0.106 nan 8.300 nan 0.000 0.534 107 S N -0.751 115.063 115.700 0.189 0.000 2.383 107 S HA -0.154 4.316 4.470 0.001 0.000 0.227 107 S C 2.107 176.735 174.600 0.046 0.000 1.026 107 S CA 1.747 60.036 58.200 0.148 0.000 0.981 107 S CB -0.549 62.699 63.200 0.079 0.000 0.818 107 S HN 0.365 nan 8.310 nan 0.000 0.472 108 T N 2.137 116.682 114.554 -0.014 0.000 2.821 108 T HA -0.029 4.321 4.350 0.001 0.000 0.267 108 T C 1.939 176.552 174.700 -0.145 0.000 1.046 108 T CA 1.001 63.054 62.100 -0.077 0.000 1.139 108 T CB -0.431 68.389 68.868 -0.080 0.000 0.871 108 T HN 0.191 nan 8.240 nan 0.000 0.454 109 V N 1.641 121.462 119.914 -0.155 0.000 2.392 109 V HA -0.125 3.995 4.120 0.001 0.000 0.249 109 V C 2.864 178.734 176.094 -0.374 0.000 1.059 109 V CA 1.952 64.110 62.300 -0.236 0.000 1.051 109 V CB -1.383 30.359 31.823 -0.136 0.000 0.658 109 V HN 0.604 nan 8.190 nan 0.000 0.455 110 G N -0.421 108.120 108.800 -0.432 0.000 2.418 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 110 G C 1.462 176.146 174.900 -0.361 0.000 1.158 110 G CA 0.600 45.212 45.100 -0.813 0.000 0.771 110 G HN 0.484 nan 8.290 nan 0.000 0.545 111 E N 1.074 121.164 120.200 -0.184 0.000 2.153 111 E HA -0.064 4.286 4.350 0.001 0.000 0.194 111 E C 2.875 179.407 176.600 -0.114 0.000 0.988 111 E CA 0.984 57.322 56.400 -0.103 0.000 0.811 111 E CB -0.333 29.326 29.700 -0.068 0.000 0.746 111 E HN 0.368 nan 8.360 nan 0.000 0.466 112 S N 1.179 116.767 115.700 -0.186 0.000 2.368 112 S HA -0.111 4.360 4.470 0.001 0.000 0.224 112 S C 1.953 176.471 174.600 -0.135 0.000 1.029 112 S CA 0.618 58.713 58.200 -0.174 0.000 0.988 112 S CB -0.196 62.833 63.200 -0.285 0.000 0.838 112 S HN 0.146 nan 8.310 nan 0.000 0.462 113 L N 2.085 123.166 121.223 -0.237 0.000 2.017 113 L HA 0.009 4.350 4.340 0.001 0.000 0.208 113 L C 1.938 178.673 176.870 -0.226 0.000 1.073 113 L CA 1.661 56.360 54.840 -0.235 0.000 0.745 113 L CB -0.665 41.203 42.059 -0.319 0.000 0.894 113 L HN 0.262 nan 8.230 nan 0.000 0.432 114 L N -1.614 119.504 121.223 -0.175 0.000 2.083 114 L HA -0.244 4.096 4.340 0.001 0.000 0.209 114 L C 2.539 179.272 176.870 -0.228 0.000 1.083 114 L CA 1.606 56.375 54.840 -0.119 0.000 0.752 114 L CB -0.838 41.247 42.059 0.042 0.000 0.899 114 L HN 0.418 nan 8.230 nan 0.000 0.433 115 Y N 0.083 120.234 120.300 -0.248 0.000 2.163 115 Y HA -0.297 4.254 4.550 0.001 0.000 0.288 115 Y C 2.699 178.426 175.900 -0.288 0.000 1.136 115 Y CA 1.670 59.622 58.100 -0.246 0.000 1.147 115 Y CB -0.115 38.241 38.460 -0.174 0.000 0.987 115 Y HN 0.039 nan 8.280 nan 0.000 0.509 116 M N -0.056 119.395 119.600 -0.247 0.000 2.117 116 M HA -0.193 4.287 4.480 0.001 0.000 0.262 116 M C 1.985 178.064 176.300 -0.368 0.000 1.065 116 M CA 1.776 56.907 55.300 -0.282 0.000 1.114 116 M CB -0.731 31.816 32.600 -0.088 0.000 1.361 116 M HN 0.514 nan 8.290 nan 0.000 0.408 117 L N -0.033 120.924 121.223 -0.443 0.000 2.017 117 L HA -0.237 4.103 4.340 0.001 0.000 0.208 117 L C 2.528 178.920 176.870 -0.796 0.000 1.073 117 L CA 1.843 56.368 54.840 -0.525 0.000 0.745 117 L CB -0.913 40.814 42.059 -0.554 0.000 0.894 117 L HN 0.415 nan 8.230 nan 0.000 0.432 118 E N 0.363 119.790 120.200 -1.289 0.000 2.070 118 E HA -0.263 4.087 4.350 0.001 0.000 0.197 118 E C 2.116 178.355 176.600 -0.601 0.000 1.004 118 E CA 1.346 56.990 56.400 -1.261 0.000 0.805 118 E CB 0.187 29.305 29.700 -0.969 0.000 0.744 118 E HN 0.244 nan 8.360 nan 0.000 0.451 119 K N 0.344 120.385 120.400 -0.598 0.000 2.097 119 K HA -0.080 4.240 4.320 0.001 0.000 0.206 119 K C 2.293 178.737 176.600 -0.260 0.000 1.049 119 K CA 1.158 57.182 56.287 -0.438 0.000 0.933 119 K CB -0.691 31.466 32.500 -0.571 0.000 0.717 119 K HN 0.066 nan 8.250 nan 0.000 0.442 120 S N 0.628 116.194 115.700 -0.223 0.000 2.357 120 S HA 0.010 4.480 4.470 0.001 0.000 0.221 120 S C 1.946 176.509 174.600 -0.062 0.000 1.031 120 S CA 0.592 58.745 58.200 -0.079 0.000 0.982 120 S CB -0.018 63.197 63.200 0.025 0.000 0.853 120 S HN 0.208 nan 8.310 nan 0.000 0.458 121 L N 0.786 121.958 121.223 -0.084 0.000 2.341 121 L HA 0.239 4.579 4.340 0.001 0.000 0.214 121 L C 1.986 178.873 176.870 0.029 0.000 1.115 121 L CA 0.351 55.198 54.840 0.013 0.000 0.820 121 L CB -1.040 41.090 42.059 0.120 0.000 0.944 121 L HN 0.596 nan 8.230 nan 0.000 0.452 122 G N 1.287 110.075 108.800 -0.019 0.000 2.660 122 G HA2 -0.353 3.608 3.960 0.001 0.000 0.321 122 G HA3 -0.353 3.608 3.960 0.001 0.000 0.321 122 G C -1.229 173.712 174.900 0.068 0.000 1.246 122 G CA 0.431 45.531 45.100 0.001 0.000 1.000 122 G HN 0.258 nan 8.290 nan 0.000 0.550 123 P HA 0.070 nan 4.420 nan 0.000 0.225 123 P C 0.705 178.053 177.300 0.081 0.000 1.148 123 P CA 1.723 64.860 63.100 0.061 0.000 0.779 123 P CB -0.102 31.620 31.700 0.037 0.000 0.780 124 D N -1.186 119.271 120.400 0.095 0.000 2.349 124 D HA -0.018 4.622 4.640 0.001 0.000 0.224 124 D C 0.210 176.609 176.300 0.165 0.000 1.029 124 D CA 0.196 54.260 54.000 0.106 0.000 0.879 124 D CB -0.606 40.249 40.800 0.093 0.000 0.906 124 D HN 0.161 nan 8.370 nan 0.000 0.528 125 F N 2.757 122.718 119.950 0.018 0.000 2.626 125 F HA 0.102 4.629 4.527 0.000 0.000 0.353 125 F C 0.765 176.586 175.800 0.035 0.000 1.230 125 F CA -0.785 57.231 58.000 0.026 0.000 1.298 125 F CB -0.572 38.422 39.000 -0.009 0.000 1.670 125 F HN -0.281 nan 8.300 nan 0.000 0.633 126 T N 1.911 116.383 114.554 -0.137 0.000 2.860 126 T HA 0.216 4.567 4.350 0.001 0.000 0.299 126 T C -1.637 172.913 174.700 -0.250 0.000 1.045 126 T CA -1.515 60.508 62.100 -0.128 0.000 1.071 126 T CB 1.178 70.008 68.868 -0.064 0.000 0.985 126 T HN 0.191 nan 8.240 nan 0.000 0.537 127 P HA -0.014 nan 4.420 nan 0.000 0.218 127 P C 1.546 178.762 177.300 -0.141 0.000 1.148 127 P CA 1.238 64.251 63.100 -0.144 0.000 0.822 127 P CB -0.273 31.389 31.700 -0.063 0.000 0.784 128 A N -1.105 121.650 122.820 -0.108 0.000 2.015 128 A HA -0.135 4.186 4.320 0.001 0.000 0.219 128 A C 2.147 179.676 177.584 -0.092 0.000 1.163 128 A CA 2.036 54.025 52.037 -0.079 0.000 0.646 128 A CB -1.681 17.288 19.000 -0.052 0.000 0.806 128 A HN 0.156 nan 8.150 nan 0.000 0.448 129 T N -0.948 113.513 114.554 -0.155 0.000 2.812 129 T HA -0.078 4.272 4.350 0.001 0.000 0.264 129 T C 2.057 176.678 174.700 -0.131 0.000 1.042 129 T CA 1.208 63.245 62.100 -0.104 0.000 1.140 129 T CB -0.190 68.607 68.868 -0.118 0.000 0.870 129 T HN 0.552 nan 8.240 nan 0.000 0.445 130 R N 0.690 120.887 120.500 -0.505 0.000 2.094 130 R HA -0.148 4.193 4.340 0.001 0.000 0.239 130 R C 2.413 178.734 176.300 0.035 0.000 1.137 130 R CA 1.984 57.920 56.100 -0.274 0.000 0.943 130 R CB -0.614 29.521 30.300 -0.274 0.000 0.850 130 R HN 0.276 nan 8.270 nan 0.000 0.433 131 T N 0.519 115.063 114.554 -0.016 0.000 2.746 131 T HA -0.133 4.217 4.350 0.001 0.000 0.267 131 T C 1.779 176.500 174.700 0.035 0.000 1.039 131 T CA 1.367 63.478 62.100 0.018 0.000 1.142 131 T CB -0.317 68.544 68.868 -0.013 0.000 0.866 131 T HN 0.487 nan 8.240 nan 0.000 0.444 132 A N 0.350 123.175 122.820 0.008 0.000 1.877 132 A HA -0.100 4.220 4.320 0.001 0.000 0.216 132 A C 2.079 179.632 177.584 -0.052 0.000 1.186 132 A CA 1.371 53.373 52.037 -0.059 0.000 0.620 132 A CB -1.122 17.803 19.000 -0.126 0.000 0.822 132 A HN 0.671 nan 8.150 nan 0.000 0.443 133 W N 0.305 121.625 121.300 0.032 0.000 2.388 133 W HA -0.066 4.594 4.660 0.001 0.000 0.294 133 W C 2.824 179.408 176.519 0.108 0.000 1.212 133 W CA 1.362 58.755 57.345 0.081 0.000 1.271 133 W CB -0.187 29.354 29.460 0.136 0.000 1.126 133 W HN 0.271 nan 8.180 nan 0.000 0.535 134 S N -0.069 115.818 115.700 0.311 0.000 2.368 134 S HA -0.182 4.289 4.470 0.001 0.000 0.225 134 S C 1.741 176.452 174.600 0.185 0.000 1.030 134 S CA 1.192 59.536 58.200 0.241 0.000 0.999 134 S CB -0.338 62.961 63.200 0.165 0.000 0.844 134 S HN 0.244 nan 8.310 nan 0.000 0.459 135 R N 0.261 120.824 120.500 0.105 0.000 2.073 135 R HA -0.073 4.268 4.340 0.001 0.000 0.234 135 R C 2.358 178.674 176.300 0.027 0.000 1.134 135 R CA 1.322 57.448 56.100 0.044 0.000 0.952 135 R CB -0.578 29.720 30.300 -0.003 0.000 0.850 135 R HN 0.283 nan 8.270 nan 0.000 0.433 136 L N -0.157 121.073 121.223 0.011 0.000 2.027 136 L HA -0.196 4.144 4.340 0.001 0.000 0.206 136 L C 2.077 178.986 176.870 0.065 0.000 1.074 136 L CA 1.725 56.547 54.840 -0.030 0.000 0.745 136 L CB -0.779 41.173 42.059 -0.178 0.000 0.898 136 L HN 0.128 nan 8.230 nan 0.000 0.433 137 Y N 0.310 120.663 120.300 0.089 0.000 2.224 137 Y HA -0.079 4.472 4.550 0.001 0.000 0.289 137 Y C 2.282 178.222 175.900 0.067 0.000 1.146 137 Y CA 1.673 59.842 58.100 0.114 0.000 1.182 137 Y CB -0.815 37.749 38.460 0.173 0.000 0.983 137 Y HN 0.224 nan 8.280 nan 0.000 0.524 138 G N -0.211 108.625 108.800 0.060 0.000 2.469 138 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 138 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 138 G C 1.780 176.615 174.900 -0.109 0.000 1.150 138 G CA 1.074 46.157 45.100 -0.028 0.000 0.763 138 G HN 0.592 nan 8.290 nan 0.000 0.561 139 A N -0.191 122.578 122.820 -0.085 0.000 1.970 139 A HA 0.247 4.568 4.320 0.001 0.000 0.216 139 A C 2.569 180.082 177.584 -0.118 0.000 1.170 139 A CA 1.415 53.400 52.037 -0.086 0.000 0.645 139 A CB -0.383 18.580 19.000 -0.062 0.000 0.816 139 A HN 0.225 nan 8.150 nan 0.000 0.447 140 V N -0.332 119.486 119.914 -0.159 0.000 2.287 140 V HA -0.237 3.884 4.120 0.001 0.000 0.248 140 V C 2.553 178.497 176.094 -0.250 0.000 1.053 140 V CA 2.148 64.341 62.300 -0.177 0.000 1.027 140 V CB -0.674 31.044 31.823 -0.174 0.000 0.646 140 V HN 0.365 nan 8.190 nan 0.000 0.447 141 V N -0.451 119.227 119.914 -0.393 0.000 2.427 141 V HA -0.280 3.840 4.120 0.001 0.000 0.248 141 V C 2.403 178.363 176.094 -0.224 0.000 1.051 141 V CA 2.104 64.176 62.300 -0.380 0.000 1.048 141 V CB -0.565 30.991 31.823 -0.444 0.000 0.666 141 V HN 0.622 nan 8.190 nan 0.000 0.456 142 Q N 0.124 119.826 119.800 -0.163 0.000 2.061 142 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 142 Q C 2.293 178.251 176.000 -0.069 0.000 0.984 142 Q CA 2.268 58.013 55.803 -0.098 0.000 0.846 142 Q CB -0.251 28.443 28.738 -0.073 0.000 0.902 142 Q HN 0.623 nan 8.270 nan 0.000 0.421 143 A N 0.785 123.563 122.820 -0.071 0.000 1.877 143 A HA -0.201 4.119 4.320 0.001 0.000 0.216 143 A C 2.098 179.666 177.584 -0.027 0.000 1.186 143 A CA 1.794 53.807 52.037 -0.040 0.000 0.620 143 A CB -0.610 18.370 19.000 -0.034 0.000 0.822 143 A HN 0.488 nan 8.150 nan 0.000 0.443 144 M N 0.484 120.052 119.600 -0.054 0.000 2.213 144 M HA -0.144 4.336 4.480 0.001 0.000 0.263 144 M C 2.398 178.816 176.300 0.196 0.000 1.062 144 M CA 1.671 56.974 55.300 0.005 0.000 1.105 144 M CB -0.449 32.079 32.600 -0.120 0.000 1.385 144 M HN 0.662 nan 8.290 nan 0.000 0.417 145 S N 0.598 116.348 115.700 0.084 0.000 2.442 145 S HA -0.117 4.353 4.470 0.001 0.000 0.236 145 S C 1.789 176.528 174.600 0.231 0.000 1.007 145 S CA 0.775 59.053 58.200 0.130 0.000 0.965 145 S CB -0.478 62.681 63.200 -0.069 0.000 0.773 145 S HN 0.479 nan 8.310 nan 0.000 0.504 146 R N 0.874 121.449 120.500 0.125 0.000 2.127 146 R HA -0.027 4.313 4.340 0.001 0.000 0.238 146 R C 2.547 178.903 176.300 0.093 0.000 1.134 146 R CA 1.207 57.358 56.100 0.085 0.000 0.975 146 R CB -0.992 29.326 30.300 0.031 0.000 0.865 146 R HN 0.608 nan 8.270 nan 0.000 0.447 147 G N -0.075 108.782 108.800 0.095 0.000 2.509 147 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 147 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 147 G C 0.179 175.010 174.900 -0.116 0.000 1.124 147 G CA -0.215 44.839 45.100 -0.076 0.000 0.776 147 G HN 0.282 nan 8.290 nan 0.000 0.547 148 W N 1.713 122.995 121.300 -0.031 0.000 2.085 148 W HA 0.269 4.929 4.660 0.001 0.000 0.392 148 W C -0.097 176.415 176.519 -0.011 0.000 0.862 148 W CA -0.936 56.402 57.345 -0.012 0.000 1.542 148 W CB 0.096 29.554 29.460 -0.004 0.000 1.672 148 W HN 0.201 nan 8.180 nan 0.000 0.309 149 D N 1.134 121.596 120.400 0.104 0.000 2.913 149 D HA -0.182 4.458 4.640 0.001 0.000 0.228 149 D C 0.840 177.178 176.300 0.065 0.000 1.180 149 D CA 2.451 56.490 54.000 0.065 0.000 0.761 149 D CB -0.826 40.014 40.800 0.066 0.000 1.085 149 D HN 0.632 nan 8.370 nan 0.000 0.420 150 G N 0.000 108.846 108.800 0.077 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.135 45.100 0.059 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925