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 1gh0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.025 176.300 -0.458 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.339 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.114 0.000 1.302 2 F N 0.504 120.471 119.950 0.029 0.000 2.579 2 F HA 0.774 5.301 4.527 0.000 0.000 0.324 2 F C -0.312 175.512 175.800 0.040 0.000 1.058 2 F CA -0.236 57.786 58.000 0.036 0.000 0.944 2 F CB 1.624 40.642 39.000 0.029 0.000 1.245 2 F HN 0.834 nan 8.300 nan 0.000 0.477 3 D N -0.008 120.559 120.400 0.277 0.000 2.494 3 D HA 0.551 5.191 4.640 0.000 0.000 0.259 3 D C 0.793 177.150 176.300 0.096 0.000 1.109 3 D CA -0.584 53.515 54.000 0.165 0.000 1.040 3 D CB 0.537 41.447 40.800 0.183 0.000 1.175 3 D HN 0.531 nan 8.370 nan 0.000 0.584 4 A N -0.775 122.010 122.820 -0.058 0.000 1.986 4 A HA -0.131 4.189 4.320 0.000 0.000 0.220 4 A C 1.742 179.156 177.584 -0.283 0.000 1.171 4 A CA 1.256 53.153 52.037 -0.233 0.000 0.640 4 A CB -1.058 17.678 19.000 -0.440 0.000 0.811 4 A HN 0.519 nan 8.150 nan 0.000 0.451 5 F N 0.407 120.364 119.950 0.011 0.000 2.094 5 F HA -0.066 4.461 4.527 0.000 0.000 0.291 5 F C 2.946 178.746 175.800 -0.001 0.000 1.109 5 F CA 1.735 59.735 58.000 0.001 0.000 1.221 5 F CB -1.181 37.820 39.000 0.003 0.000 1.014 5 F HN 0.282 nan 8.300 nan 0.000 0.473 6 T N -1.498 113.208 114.554 0.254 0.000 2.929 6 T HA -0.205 4.145 4.350 0.000 0.000 0.271 6 T C 1.827 176.491 174.700 -0.060 0.000 1.085 6 T CA 1.386 63.595 62.100 0.182 0.000 1.125 6 T CB -0.329 68.749 68.868 0.350 0.000 0.874 6 T HN 0.014 nan 8.240 nan 0.000 0.494 7 K N 1.434 121.758 120.400 -0.126 0.000 2.026 7 K HA 0.019 4.339 4.320 0.000 0.000 0.208 7 K C 2.112 178.521 176.600 -0.320 0.000 1.048 7 K CA 1.420 57.451 56.287 -0.428 0.000 0.929 7 K CB -0.985 31.406 32.500 -0.181 0.000 0.713 7 K HN 0.305 nan 8.250 nan 0.000 0.439 8 V N 0.084 119.908 119.914 -0.150 0.000 2.358 8 V HA -0.198 3.922 4.120 0.000 0.000 0.246 8 V C 2.308 178.351 176.094 -0.086 0.000 1.047 8 V CA 1.626 63.867 62.300 -0.099 0.000 1.035 8 V CB -0.311 31.486 31.823 -0.044 0.000 0.658 8 V HN 0.145 nan 8.190 nan 0.000 0.452 9 V N 1.071 120.953 119.914 -0.055 0.000 2.295 9 V HA -0.255 3.865 4.120 0.000 0.000 0.246 9 V C 2.779 178.832 176.094 -0.067 0.000 1.049 9 V CA 2.414 64.697 62.300 -0.029 0.000 1.024 9 V CB -0.864 30.972 31.823 0.021 0.000 0.648 9 V HN 0.783 nan 8.190 nan 0.000 0.447 10 S N -0.598 115.012 115.700 -0.150 0.000 2.399 10 S HA -0.327 4.143 4.470 0.000 0.000 0.231 10 S C 1.929 176.450 174.600 -0.131 0.000 1.022 10 S CA 1.936 60.044 58.200 -0.154 0.000 0.983 10 S CB -0.439 62.548 63.200 -0.354 0.000 0.803 10 S HN 0.645 nan 8.310 nan 0.000 0.480 11 Q N 0.692 120.397 119.800 -0.157 0.000 2.172 11 Q HA 0.242 4.582 4.340 0.000 0.000 0.200 11 Q C 2.413 178.378 176.000 -0.058 0.000 0.964 11 Q CA 1.177 56.918 55.803 -0.103 0.000 0.855 11 Q CB -0.454 28.219 28.738 -0.108 0.000 0.918 11 Q HN 0.778 nan 8.270 nan 0.000 0.444 12 A N 0.427 123.217 122.820 -0.051 0.000 1.929 12 A HA -0.203 4.117 4.320 0.000 0.000 0.216 12 A C 1.658 179.231 177.584 -0.019 0.000 1.176 12 A CA 1.708 53.728 52.037 -0.028 0.000 0.628 12 A CB -0.509 18.479 19.000 -0.020 0.000 0.816 12 A HN 0.418 nan 8.150 nan 0.000 0.444 13 D N -0.245 120.145 120.400 -0.018 0.000 2.117 13 D HA -0.161 4.479 4.640 0.000 0.000 0.197 13 D C 2.159 178.456 176.300 -0.004 0.000 0.987 13 D CA 2.277 56.274 54.000 -0.006 0.000 0.829 13 D CB -0.188 40.614 40.800 0.003 0.000 0.961 13 D HN 0.471 nan 8.370 nan 0.000 0.460 14 T N -2.477 112.072 114.554 -0.009 0.000 2.929 14 T HA -0.097 4.253 4.350 0.000 0.000 0.271 14 T C 1.992 176.689 174.700 -0.005 0.000 1.085 14 T CA 0.800 62.897 62.100 -0.005 0.000 1.125 14 T CB -0.209 68.654 68.868 -0.008 0.000 0.874 14 T HN 0.079 nan 8.240 nan 0.000 0.494 15 R N -0.008 120.487 120.500 -0.009 0.000 2.308 15 R HA 0.345 4.685 4.340 0.000 0.000 0.202 15 R C 1.560 177.857 176.300 -0.005 0.000 0.898 15 R CA 0.424 56.520 56.100 -0.007 0.000 1.046 15 R CB 0.196 30.489 30.300 -0.011 0.000 1.026 15 R HN 0.537 nan 8.270 nan 0.000 0.512 16 G N 1.998 110.795 108.800 -0.003 0.000 2.246 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 16 G C -0.421 174.478 174.900 -0.002 0.000 1.055 16 G CA 0.382 45.482 45.100 -0.001 0.000 0.851 16 G HN 0.359 nan 8.290 nan 0.000 0.500 17 E N -0.723 119.475 120.200 -0.004 0.000 2.359 17 E HA 0.654 5.004 4.350 0.000 0.000 0.266 17 E C 0.407 177.005 176.600 -0.002 0.000 0.920 17 E CA -1.153 55.245 56.400 -0.003 0.000 0.788 17 E CB 1.216 30.913 29.700 -0.005 0.000 1.279 17 E HN 0.293 nan 8.360 nan 0.000 0.438 18 M N 1.102 120.701 119.600 -0.001 0.000 2.342 18 M HA 0.269 4.749 4.480 0.000 0.000 0.332 18 M C -0.210 176.090 176.300 0.001 0.000 1.166 18 M CA -1.027 54.273 55.300 0.001 0.000 1.086 18 M CB 0.529 33.130 32.600 0.002 0.000 1.541 18 M HN 0.241 nan 8.290 nan 0.000 0.462 19 L N 1.696 122.921 121.223 0.004 0.000 2.485 19 L HA 0.036 4.376 4.340 0.000 0.000 0.275 19 L C 0.783 177.655 176.870 0.004 0.000 1.207 19 L CA 0.579 55.422 54.840 0.005 0.000 0.855 19 L CB 0.553 42.620 42.059 0.014 0.000 1.114 19 L HN 0.850 nan 8.230 nan 0.000 0.485 20 S N 1.188 116.889 115.700 0.001 0.000 2.600 20 S HA 0.113 4.583 4.470 0.000 0.000 0.265 20 S C 1.155 175.758 174.600 0.004 0.000 1.325 20 S CA -0.068 58.133 58.200 0.001 0.000 1.002 20 S CB 0.857 64.056 63.200 -0.002 0.000 0.921 20 S HN 0.674 nan 8.310 nan 0.000 0.554 21 T N 1.706 116.262 114.554 0.003 0.000 2.777 21 T HA -0.019 4.332 4.350 0.000 0.000 0.266 21 T C 2.169 176.872 174.700 0.005 0.000 1.040 21 T CA 1.542 63.645 62.100 0.005 0.000 1.141 21 T CB -0.939 67.931 68.868 0.004 0.000 0.868 21 T HN 0.819 nan 8.240 nan 0.000 0.444 22 A N 1.097 123.918 122.820 0.002 0.000 1.933 22 A HA -0.167 4.153 4.320 0.000 0.000 0.218 22 A C 2.231 179.815 177.584 -0.000 0.000 1.175 22 A CA 2.008 54.045 52.037 0.000 0.000 0.628 22 A CB -0.686 18.312 19.000 -0.003 0.000 0.814 22 A HN 0.450 nan 8.150 nan 0.000 0.444 23 Q N 0.250 120.049 119.800 -0.000 0.000 2.046 23 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 23 Q C 1.769 177.774 176.000 0.008 0.000 0.975 23 Q CA 1.909 57.711 55.803 -0.002 0.000 0.836 23 Q CB -0.473 28.263 28.738 -0.003 0.000 0.896 23 Q HN 0.668 nan 8.270 nan 0.000 0.428 24 I N 0.733 121.313 120.570 0.017 0.000 2.208 24 I HA -0.279 3.891 4.170 0.000 0.000 0.245 24 I C 1.480 177.616 176.117 0.032 0.000 1.097 24 I CA 1.417 62.737 61.300 0.034 0.000 1.363 24 I CB -0.429 37.589 38.000 0.030 0.000 1.051 24 I HN 0.265 nan 8.210 nan 0.000 0.413 25 D N 1.054 121.464 120.400 0.018 0.000 2.144 25 D HA -0.130 4.510 4.640 0.000 0.000 0.199 25 D C 2.242 178.548 176.300 0.011 0.000 0.984 25 D CA 1.436 55.445 54.000 0.015 0.000 0.834 25 D CB -0.074 40.731 40.800 0.008 0.000 0.955 25 D HN 0.343 nan 8.370 nan 0.000 0.465 26 A N 0.717 123.538 122.820 0.002 0.000 1.902 26 A HA -0.114 4.206 4.320 0.000 0.000 0.217 26 A C 2.331 179.905 177.584 -0.017 0.000 1.181 26 A CA 0.828 52.858 52.037 -0.011 0.000 0.623 26 A CB -0.773 18.215 19.000 -0.021 0.000 0.818 26 A HN 0.229 nan 8.150 nan 0.000 0.443 27 L N -0.324 120.897 121.223 -0.004 0.000 2.353 27 L HA -0.126 4.214 4.340 0.000 0.000 0.220 27 L C 2.648 179.550 176.870 0.053 0.000 1.133 27 L CA 0.983 55.822 54.840 -0.001 0.000 0.798 27 L CB -0.324 41.789 42.059 0.089 0.000 0.922 27 L HN 0.327 nan 8.230 nan 0.000 0.445 28 S N -0.575 115.154 115.700 0.048 0.000 2.357 28 S HA -0.202 4.268 4.470 0.000 0.000 0.221 28 S C 1.887 176.504 174.600 0.030 0.000 1.031 28 S CA 0.938 59.168 58.200 0.050 0.000 0.982 28 S CB -0.075 63.147 63.200 0.036 0.000 0.853 28 S HN 0.329 nan 8.310 nan 0.000 0.458 29 Q N 0.890 120.697 119.800 0.011 0.000 2.226 29 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 29 Q C 1.986 177.985 176.000 -0.002 0.000 0.975 29 Q CA 1.163 56.968 55.803 0.004 0.000 0.866 29 Q CB -0.297 28.439 28.738 -0.004 0.000 0.915 29 Q HN 0.387 nan 8.270 nan 0.000 0.440 30 M N -0.909 118.682 119.600 -0.014 0.000 2.132 30 M HA -0.126 4.355 4.480 0.000 0.000 0.263 30 M C 1.597 177.894 176.300 -0.005 0.000 1.065 30 M CA 1.243 56.521 55.300 -0.038 0.000 1.122 30 M CB -0.133 32.402 32.600 -0.107 0.000 1.365 30 M HN 0.166 nan 8.290 nan 0.000 0.411 31 V N 0.674 120.614 119.914 0.042 0.000 2.626 31 V HA -0.171 3.949 4.120 0.000 0.000 0.252 31 V C 2.590 178.710 176.094 0.044 0.000 1.067 31 V CA 1.467 63.816 62.300 0.082 0.000 1.081 31 V CB -1.238 30.661 31.823 0.127 0.000 0.686 31 V HN 0.571 nan 8.190 nan 0.000 0.468 32 A N -0.392 122.445 122.820 0.029 0.000 2.014 32 A HA -0.095 4.225 4.320 0.000 0.000 0.218 32 A C 1.947 179.539 177.584 0.015 0.000 1.163 32 A CA 1.092 53.141 52.037 0.020 0.000 0.652 32 A CB -0.156 18.853 19.000 0.015 0.000 0.808 32 A HN 0.527 nan 8.150 nan 0.000 0.449 33 E N 0.452 120.658 120.200 0.010 0.000 2.463 33 E HA 0.001 4.351 4.350 0.000 0.000 0.193 33 E C 1.761 178.367 176.600 0.010 0.000 1.041 33 E CA 0.695 57.100 56.400 0.008 0.000 0.879 33 E CB -0.112 29.589 29.700 0.002 0.000 0.997 33 E HN 0.750 nan 8.360 nan 0.000 0.478 34 S N 1.151 116.858 115.700 0.011 0.000 2.387 34 S HA -0.246 4.224 4.470 0.000 0.000 0.230 34 S C 1.715 176.323 174.600 0.014 0.000 1.035 34 S CA 1.438 59.642 58.200 0.007 0.000 1.014 34 S CB -0.553 62.654 63.200 0.012 0.000 0.836 34 S HN 0.313 nan 8.310 nan 0.000 0.466 35 N N 1.544 120.256 118.700 0.020 0.000 2.149 35 N HA -0.084 4.656 4.740 0.000 0.000 0.188 35 N C 1.819 177.348 175.510 0.032 0.000 1.019 35 N CA 1.377 54.443 53.050 0.027 0.000 0.857 35 N CB -0.166 38.335 38.487 0.024 0.000 0.997 35 N HN 0.448 nan 8.380 nan 0.000 0.426 36 K N 0.737 121.154 120.400 0.028 0.000 2.097 36 K HA -0.063 4.257 4.320 0.000 0.000 0.205 36 K C 2.045 178.672 176.600 0.045 0.000 1.050 36 K CA 0.675 56.982 56.287 0.033 0.000 0.938 36 K CB 0.026 32.541 32.500 0.026 0.000 0.718 36 K HN 0.094 nan 8.250 nan 0.000 0.442 37 R N 0.776 121.300 120.500 0.041 0.000 2.075 37 R HA -0.072 4.268 4.340 0.000 0.000 0.232 37 R C 1.955 178.304 176.300 0.083 0.000 1.126 37 R CA 1.217 57.351 56.100 0.056 0.000 0.963 37 R CB -0.177 30.140 30.300 0.027 0.000 0.858 37 R HN 0.126 nan 8.270 nan 0.000 0.435 38 L N 0.497 121.764 121.223 0.074 0.000 2.141 38 L HA -0.157 4.184 4.340 0.000 0.000 0.209 38 L C 1.895 178.825 176.870 0.101 0.000 1.094 38 L CA 0.983 55.888 54.840 0.109 0.000 0.763 38 L CB -0.435 41.679 42.059 0.092 0.000 0.908 38 L HN 0.236 nan 8.230 nan 0.000 0.437 39 D N -0.226 120.219 120.400 0.075 0.000 2.117 39 D HA -0.135 4.505 4.640 0.000 0.000 0.198 39 D C 2.361 178.705 176.300 0.074 0.000 0.982 39 D CA 0.995 55.035 54.000 0.065 0.000 0.828 39 D CB 0.038 40.868 40.800 0.050 0.000 0.967 39 D HN 0.064 nan 8.370 nan 0.000 0.464 40 V N 0.888 120.852 119.914 0.083 0.000 2.252 40 V HA -0.244 3.876 4.120 0.000 0.000 0.249 40 V C 2.670 178.831 176.094 0.112 0.000 1.056 40 V CA 1.252 63.609 62.300 0.096 0.000 1.022 40 V CB -0.312 31.574 31.823 0.105 0.000 0.641 40 V HN 0.041 nan 8.190 nan 0.000 0.445 41 V N 0.333 120.326 119.914 0.132 0.000 2.295 41 V HA -0.271 3.849 4.120 0.000 0.000 0.246 41 V C 2.296 178.450 176.094 0.100 0.000 1.049 41 V CA 2.464 64.849 62.300 0.141 0.000 1.024 41 V CB -1.035 30.917 31.823 0.215 0.000 0.648 41 V HN 0.698 nan 8.190 nan 0.000 0.447 42 N N 0.240 118.995 118.700 0.093 0.000 2.149 42 N HA -0.184 4.556 4.740 0.000 0.000 0.188 42 N C 1.964 177.506 175.510 0.053 0.000 1.019 42 N CA 1.631 54.720 53.050 0.066 0.000 0.857 42 N CB -0.170 38.354 38.487 0.063 0.000 0.997 42 N HN 0.386 nan 8.380 nan 0.000 0.426 43 R N -0.224 120.311 120.500 0.058 0.000 2.075 43 R HA 0.058 4.398 4.340 0.000 0.000 0.232 43 R C 2.215 178.546 176.300 0.052 0.000 1.126 43 R CA 1.289 57.419 56.100 0.050 0.000 0.963 43 R CB -0.273 30.057 30.300 0.050 0.000 0.858 43 R HN 0.338 nan 8.270 nan 0.000 0.435 44 I N 0.064 120.675 120.570 0.069 0.000 2.202 44 I HA -0.243 3.927 4.170 0.000 0.000 0.242 44 I C 2.061 178.210 176.117 0.052 0.000 1.091 44 I CA 1.341 62.688 61.300 0.078 0.000 1.368 44 I CB -0.498 37.572 38.000 0.117 0.000 1.058 44 I HN 0.179 nan 8.210 nan 0.000 0.410 45 T N 0.200 114.779 114.554 0.041 0.000 2.720 45 T HA -0.153 4.197 4.350 0.000 0.000 0.268 45 T C 2.016 176.725 174.700 0.015 0.000 1.037 45 T CA 1.774 63.885 62.100 0.017 0.000 1.144 45 T CB -0.165 68.710 68.868 0.012 0.000 0.864 45 T HN 0.257 nan 8.240 nan 0.000 0.444 46 S N 1.323 117.036 115.700 0.021 0.000 2.474 46 S HA 0.026 4.496 4.470 0.000 0.000 0.235 46 S C 1.408 176.017 174.600 0.015 0.000 0.997 46 S CA 0.546 58.756 58.200 0.017 0.000 0.949 46 S CB -0.116 63.096 63.200 0.020 0.000 0.766 46 S HN 0.501 nan 8.310 nan 0.000 0.517 47 N N 0.283 118.994 118.700 0.019 0.000 2.238 47 N HA 0.303 5.043 4.740 0.000 0.000 0.235 47 N C 1.215 176.735 175.510 0.017 0.000 1.209 47 N CA 0.339 53.399 53.050 0.016 0.000 0.879 47 N CB 0.602 39.099 38.487 0.017 0.000 1.136 47 N HN 0.267 nan 8.380 nan 0.000 0.517 48 A N 0.926 123.756 122.820 0.016 0.000 1.903 48 A HA -0.191 4.129 4.320 0.000 0.000 0.219 48 A C 2.412 180.003 177.584 0.012 0.000 1.191 48 A CA 1.836 53.881 52.037 0.015 0.000 0.638 48 A CB -0.523 18.477 19.000 0.000 0.000 0.823 48 A HN 0.211 nan 8.150 nan 0.000 0.451 49 S N -0.957 114.747 115.700 0.008 0.000 2.356 49 S HA -0.127 4.343 4.470 0.000 0.000 0.223 49 S C 2.095 176.699 174.600 0.006 0.000 1.032 49 S CA 1.827 60.032 58.200 0.007 0.000 1.005 49 S CB -0.503 62.701 63.200 0.007 0.000 0.867 49 S HN 0.730 nan 8.310 nan 0.000 0.449 50 T N 2.413 116.970 114.554 0.005 0.000 2.777 50 T HA 0.058 4.408 4.350 0.000 0.000 0.266 50 T C 1.750 176.447 174.700 -0.005 0.000 1.040 50 T CA 1.006 63.106 62.100 0.001 0.000 1.141 50 T CB -0.363 68.505 68.868 0.001 0.000 0.868 50 T HN 0.290 nan 8.240 nan 0.000 0.444 51 I N 0.811 121.381 120.570 -0.000 0.000 2.127 51 I HA -0.184 3.986 4.170 0.000 0.000 0.241 51 I C 2.472 178.583 176.117 -0.009 0.000 1.075 51 I CA 1.090 62.388 61.300 -0.004 0.000 1.334 51 I CB -0.493 37.517 38.000 0.017 0.000 1.040 51 I HN 0.093 nan 8.210 nan 0.000 0.405 52 V N 0.887 120.802 119.914 0.002 0.000 2.270 52 V HA -0.270 3.850 4.120 0.000 0.000 0.245 52 V C 2.644 178.726 176.094 -0.021 0.000 1.043 52 V CA 2.264 64.562 62.300 -0.003 0.000 1.014 52 V CB -0.890 30.940 31.823 0.011 0.000 0.645 52 V HN 0.593 nan 8.190 nan 0.000 0.447 53 S N 0.888 116.583 115.700 -0.008 0.000 2.356 53 S HA -0.238 4.232 4.470 0.000 0.000 0.223 53 S C 1.819 176.402 174.600 -0.029 0.000 1.032 53 S CA 1.738 59.935 58.200 -0.006 0.000 1.005 53 S CB -0.719 62.487 63.200 0.010 0.000 0.867 53 S HN 0.578 nan 8.310 nan 0.000 0.449 54 N N 2.773 121.454 118.700 -0.031 0.000 2.120 54 N HA 0.087 4.827 4.740 0.000 0.000 0.188 54 N C 2.012 177.476 175.510 -0.077 0.000 1.024 54 N CA 1.554 54.579 53.050 -0.042 0.000 0.852 54 N CB -1.070 37.397 38.487 -0.033 0.000 1.003 54 N HN 0.601 nan 8.380 nan 0.000 0.424 55 A N 0.889 123.657 122.820 -0.086 0.000 1.902 55 A HA 0.002 4.322 4.320 0.000 0.000 0.217 55 A C 2.349 179.804 177.584 -0.215 0.000 1.181 55 A CA 2.034 53.999 52.037 -0.120 0.000 0.623 55 A CB -0.903 18.041 19.000 -0.092 0.000 0.818 55 A HN 0.324 nan 8.150 nan 0.000 0.443 56 A N -0.291 122.378 122.820 -0.250 0.000 1.877 56 A HA -0.162 4.158 4.320 0.000 0.000 0.216 56 A C 2.243 179.440 177.584 -0.646 0.000 1.186 56 A CA 1.820 53.541 52.037 -0.527 0.000 0.620 56 A CB -0.523 18.305 19.000 -0.286 0.000 0.822 56 A HN 0.557 nan 8.150 nan 0.000 0.443 57 R N -0.442 119.926 120.500 -0.221 0.000 2.105 57 R HA -0.133 4.207 4.340 0.000 0.000 0.239 57 R C 2.427 178.681 176.300 -0.076 0.000 1.135 57 R CA 1.865 57.936 56.100 -0.047 0.000 0.967 57 R CB -0.310 29.995 30.300 0.009 0.000 0.861 57 R HN 0.505 nan 8.270 nan 0.000 0.442 58 S N -0.019 115.604 115.700 -0.128 0.000 2.387 58 S HA -0.090 4.380 4.470 0.000 0.000 0.226 58 S C 1.837 176.367 174.600 -0.116 0.000 1.026 58 S CA 0.905 59.050 58.200 -0.092 0.000 0.972 58 S CB -0.233 62.916 63.200 -0.084 0.000 0.814 58 S HN 0.381 nan 8.310 nan 0.000 0.477 59 L N 0.938 122.014 121.223 -0.246 0.000 2.017 59 L HA 0.063 4.403 4.340 0.000 0.000 0.208 59 L C 1.809 178.628 176.870 -0.085 0.000 1.073 59 L CA 2.034 56.734 54.840 -0.234 0.000 0.745 59 L CB -1.049 40.765 42.059 -0.408 0.000 0.894 59 L HN 0.307 nan 8.230 nan 0.000 0.432 60 F N 0.252 120.201 119.950 -0.001 0.000 2.234 60 F HA -0.011 4.516 4.527 0.000 0.000 0.299 60 F C 2.573 178.374 175.800 0.002 0.000 1.087 60 F CA 0.665 58.666 58.000 0.002 0.000 1.340 60 F CB -1.720 37.283 39.000 0.006 0.000 1.031 60 F HN 0.231 nan 8.300 nan 0.000 0.500 61 A N -0.307 122.606 122.820 0.156 0.000 1.968 61 A HA -0.122 4.198 4.320 0.000 0.000 0.217 61 A C 2.128 179.748 177.584 0.060 0.000 1.169 61 A CA 1.324 53.414 52.037 0.089 0.000 0.638 61 A CB -0.561 18.470 19.000 0.052 0.000 0.812 61 A HN 0.400 nan 8.150 nan 0.000 0.446 62 E N -0.731 119.497 120.200 0.047 0.000 2.230 62 E HA -0.026 4.324 4.350 0.000 0.000 0.192 62 E C 0.198 176.823 176.600 0.042 0.000 0.987 62 E CA 0.505 56.922 56.400 0.029 0.000 0.841 62 E CB 0.116 29.820 29.700 0.006 0.000 0.783 62 E HN 0.651 nan 8.360 nan 0.000 0.481 63 Q N 0.444 120.289 119.800 0.075 0.000 3.122 63 Q HA 0.134 4.474 4.340 0.000 0.000 0.282 63 Q C -2.163 173.897 176.000 0.100 0.000 0.947 63 Q CA -1.416 54.433 55.803 0.077 0.000 0.812 63 Q CB 1.392 30.178 28.738 0.079 0.000 1.333 63 Q HN 0.054 nan 8.270 nan 0.000 0.430 64 P HA -0.188 nan 4.420 nan 0.000 0.228 64 P C 0.513 177.823 177.300 0.017 0.000 1.151 64 P CA 1.090 64.220 63.100 0.049 0.000 0.770 64 P CB 0.487 32.206 31.700 0.031 0.000 0.786 65 Q N -0.222 119.589 119.800 0.018 0.000 2.224 65 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 65 Q C 2.236 178.233 176.000 -0.005 0.000 0.970 65 Q CA 1.038 56.840 55.803 -0.002 0.000 0.865 65 Q CB -1.140 27.598 28.738 0.001 0.000 0.922 65 Q HN 0.300 nan 8.270 nan 0.000 0.445 66 L N 0.094 121.328 121.223 0.019 0.000 2.141 66 L HA -0.053 4.287 4.340 0.000 0.000 0.209 66 L C 1.858 178.691 176.870 -0.062 0.000 1.094 66 L CA 0.976 55.822 54.840 0.010 0.000 0.763 66 L CB -0.437 41.681 42.059 0.098 0.000 0.908 66 L HN 0.346 nan 8.230 nan 0.000 0.437 67 I N -3.353 117.157 120.570 -0.100 0.000 4.018 67 I HA 0.366 4.536 4.170 0.000 0.000 0.337 67 I C 0.988 177.096 176.117 -0.015 0.000 1.327 67 I CA -0.465 60.764 61.300 -0.119 0.000 1.100 67 I CB -0.118 37.730 38.000 -0.254 0.000 1.025 67 I HN -0.054 nan 8.210 nan 0.000 0.396 68 A N 2.065 124.851 122.820 -0.056 0.000 2.322 68 A HA 0.597 4.917 4.320 0.000 0.000 0.269 68 A C -2.370 175.027 177.584 -0.312 0.000 1.094 68 A CA -1.372 50.590 52.037 -0.125 0.000 0.807 68 A CB -0.423 18.516 19.000 -0.102 0.000 1.047 68 A HN 0.067 nan 8.150 nan 0.000 0.487 69 P HA 0.164 nan 4.420 nan 0.000 0.261 69 P C 1.046 178.009 177.300 -0.563 0.000 1.173 69 P CA 2.202 64.623 63.100 -1.131 0.000 0.760 69 P CB 0.429 31.685 31.700 -0.740 0.000 0.783 70 G N 1.845 110.377 108.800 -0.448 0.000 2.217 70 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 70 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 70 G C 0.683 175.557 174.900 -0.042 0.000 0.990 70 G CA -0.102 44.919 45.100 -0.131 0.000 0.627 70 G HN 0.884 nan 8.290 nan 0.000 0.522 74 Y N 2.731 122.959 120.300 -0.119 0.000 2.309 74 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 74 Y C 0.775 176.632 175.900 -0.072 0.000 1.172 74 Y CA 1.290 59.328 58.100 -0.103 0.000 1.280 74 Y CB 0.624 39.038 38.460 -0.076 0.000 1.234 74 Y HN 1.357 nan 8.280 nan 0.000 0.512 75 T N 0.943 114.962 114.554 -0.892 0.000 0.541 75 T HA -0.171 4.179 4.350 0.000 0.000 0.774 75 T C 0.421 174.930 174.700 -0.318 0.000 0.992 75 T CA -0.012 61.681 62.100 -0.678 0.000 4.077 75 T CB -1.655 66.939 68.868 -0.457 0.000 2.303 75 T HN 0.752 nan 8.240 nan 0.000 0.398 76 S N 0.861 116.421 115.700 -0.233 0.000 2.382 76 S HA -0.112 4.358 4.470 0.000 0.000 0.228 76 S C 2.008 176.553 174.600 -0.092 0.000 1.027 76 S CA 1.391 59.510 58.200 -0.135 0.000 0.991 76 S CB -0.403 62.736 63.200 -0.101 0.000 0.823 76 S HN 0.771 nan 8.310 nan 0.000 0.469 77 R N 1.182 121.629 120.500 -0.088 0.000 2.073 77 R HA -0.034 4.306 4.340 0.000 0.000 0.234 77 R C 2.441 178.720 176.300 -0.036 0.000 1.134 77 R CA 1.249 57.319 56.100 -0.050 0.000 0.952 77 R CB -0.096 30.178 30.300 -0.043 0.000 0.850 77 R HN 0.301 nan 8.270 nan 0.000 0.433 78 R N -0.230 120.239 120.500 -0.052 0.000 2.092 78 R HA -0.123 4.217 4.340 0.000 0.000 0.231 78 R C 2.277 178.566 176.300 -0.018 0.000 1.119 78 R CA 1.399 57.484 56.100 -0.025 0.000 0.970 78 R CB -0.380 29.904 30.300 -0.027 0.000 0.864 78 R HN 0.239 nan 8.270 nan 0.000 0.440 79 M N 1.248 120.816 119.600 -0.054 0.000 2.067 79 M HA -0.083 4.397 4.480 0.000 0.000 0.260 79 M C 2.181 178.497 176.300 0.025 0.000 1.069 79 M CA 1.881 57.158 55.300 -0.038 0.000 1.117 79 M CB -0.567 31.980 32.600 -0.089 0.000 1.334 79 M HN 0.093 nan 8.290 nan 0.000 0.407 80 A N -0.085 122.739 122.820 0.007 0.000 1.908 80 A HA -0.006 4.314 4.320 0.000 0.000 0.218 80 A C 2.415 180.023 177.584 0.039 0.000 1.181 80 A CA 2.434 54.485 52.037 0.023 0.000 0.627 80 A CB -1.581 17.423 19.000 0.006 0.000 0.818 80 A HN 0.721 nan 8.150 nan 0.000 0.445 81 A N -1.373 121.469 122.820 0.036 0.000 1.972 81 A HA -0.182 4.138 4.320 0.000 0.000 0.219 81 A C 2.374 180.004 177.584 0.076 0.000 1.169 81 A CA 1.681 53.749 52.037 0.053 0.000 0.635 81 A CB -1.301 17.729 19.000 0.050 0.000 0.810 81 A HN 0.795 nan 8.150 nan 0.000 0.446 82 C N -0.624 118.726 119.300 0.083 0.000 2.476 82 C HA 0.049 4.509 4.460 0.000 0.000 0.278 82 C C 2.604 177.663 174.990 0.115 0.000 1.274 82 C CA 1.033 60.117 59.018 0.111 0.000 1.713 82 C CB -1.493 26.342 27.740 0.159 0.000 2.039 82 C HN 0.587 nan 8.230 nan 0.000 0.484 83 L N 0.747 122.039 121.223 0.115 0.000 2.046 83 L HA -0.119 4.221 4.340 0.000 0.000 0.208 83 L C 3.018 179.929 176.870 0.067 0.000 1.077 83 L CA 1.816 56.712 54.840 0.093 0.000 0.747 83 L CB -0.898 41.214 42.059 0.088 0.000 0.896 83 L HN 0.396 nan 8.230 nan 0.000 0.432 84 R N 0.460 120.999 120.500 0.065 0.000 2.091 84 R HA -0.205 4.135 4.340 0.000 0.000 0.238 84 R C 1.734 178.075 176.300 0.069 0.000 1.136 84 R CA 2.124 58.258 56.100 0.056 0.000 0.959 84 R CB -0.247 30.085 30.300 0.053 0.000 0.856 84 R HN 0.303 nan 8.270 nan 0.000 0.437 85 D N 0.202 120.657 120.400 0.091 0.000 2.144 85 D HA -0.150 4.490 4.640 0.000 0.000 0.199 85 D C 1.937 178.298 176.300 0.102 0.000 0.984 85 D CA 1.320 55.390 54.000 0.117 0.000 0.834 85 D CB -0.075 40.829 40.800 0.172 0.000 0.955 85 D HN 0.288 nan 8.370 nan 0.000 0.465 86 M N -0.070 119.579 119.600 0.081 0.000 2.200 86 M HA -0.105 4.375 4.480 0.000 0.000 0.265 86 M C 2.139 178.474 176.300 0.058 0.000 1.066 86 M CA 1.028 56.369 55.300 0.068 0.000 1.127 86 M CB -0.049 32.576 32.600 0.041 0.000 1.379 86 M HN 0.011 nan 8.290 nan 0.000 0.420 87 E N 0.958 121.184 120.200 0.044 0.000 2.051 87 E HA -0.200 4.150 4.350 0.000 0.000 0.192 87 E C 1.877 178.479 176.600 0.004 0.000 0.991 87 E CA 1.232 57.644 56.400 0.020 0.000 0.799 87 E CB -0.032 29.676 29.700 0.014 0.000 0.748 87 E HN 0.460 nan 8.360 nan 0.000 0.449 88 I N 0.898 121.490 120.570 0.036 0.000 2.163 88 I HA -0.319 3.851 4.170 0.000 0.000 0.243 88 I C 2.401 178.583 176.117 0.108 0.000 1.085 88 I CA 1.104 62.445 61.300 0.069 0.000 1.347 88 I CB -0.167 37.907 38.000 0.123 0.000 1.044 88 I HN 0.205 nan 8.210 nan 0.000 0.408 89 I N -0.118 120.507 120.570 0.091 0.000 2.208 89 I HA -0.312 3.859 4.170 0.000 0.000 0.245 89 I C 2.482 178.601 176.117 0.003 0.000 1.097 89 I CA 1.176 62.519 61.300 0.072 0.000 1.363 89 I CB -0.323 37.723 38.000 0.076 0.000 1.051 89 I HN 0.258 nan 8.210 nan 0.000 0.413 90 L N 1.144 122.370 121.223 0.006 0.000 2.046 90 L HA -0.211 4.129 4.340 0.000 0.000 0.208 90 L C 2.633 179.415 176.870 -0.147 0.000 1.077 90 L CA 1.770 56.598 54.840 -0.019 0.000 0.747 90 L CB -0.669 41.421 42.059 0.052 0.000 0.896 90 L HN 0.094 nan 8.230 nan 0.000 0.432 91 R N -1.883 118.487 120.500 -0.218 0.000 2.083 91 R HA -0.241 4.099 4.340 0.000 0.000 0.237 91 R C 2.251 178.047 176.300 -0.840 0.000 1.137 91 R CA 2.136 57.937 56.100 -0.499 0.000 0.951 91 R CB -0.582 29.386 30.300 -0.553 0.000 0.851 91 R HN 0.430 nan 8.270 nan 0.000 0.434 92 Y N -0.419 119.550 120.300 -0.552 0.000 2.352 92 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 92 Y C 2.187 177.891 175.900 -0.328 0.000 1.136 92 Y CA 1.006 58.823 58.100 -0.472 0.000 1.227 92 Y CB 0.014 38.331 38.460 -0.238 0.000 0.991 92 Y HN -0.084 nan 8.280 nan 0.000 0.545 93 V N -0.314 119.472 119.914 -0.213 0.000 2.358 93 V HA -0.300 3.820 4.120 0.000 0.000 0.246 93 V C 2.466 178.439 176.094 -0.201 0.000 1.047 93 V CA 2.402 64.523 62.300 -0.299 0.000 1.035 93 V CB -1.152 30.309 31.823 -0.604 0.000 0.658 93 V HN 0.620 nan 8.190 nan 0.000 0.452 94 T N -2.701 111.750 114.554 -0.171 0.000 2.915 94 T HA -0.209 4.141 4.350 0.000 0.000 0.269 94 T C 1.846 176.600 174.700 0.089 0.000 1.071 94 T CA 1.323 63.401 62.100 -0.036 0.000 1.132 94 T CB -0.450 68.387 68.868 -0.050 0.000 0.878 94 T HN 0.391 nan 8.240 nan 0.000 0.479 95 Y N 2.037 122.276 120.300 -0.101 0.000 2.200 95 Y HA 0.327 4.877 4.550 0.000 0.000 0.290 95 Y C 3.088 178.979 175.900 -0.015 0.000 1.137 95 Y CA -0.145 57.912 58.100 -0.071 0.000 1.163 95 Y CB -1.420 36.973 38.460 -0.112 0.000 0.988 95 Y HN 0.364 nan 8.280 nan 0.000 0.518 96 A N -0.382 122.436 122.820 -0.003 0.000 1.902 96 A HA -0.121 4.199 4.320 0.000 0.000 0.217 96 A C 2.519 179.972 177.584 -0.219 0.000 1.181 96 A CA 1.900 53.753 52.037 -0.307 0.000 0.623 96 A CB -1.124 17.338 19.000 -0.897 0.000 0.818 96 A HN 0.221 nan 8.150 nan 0.000 0.443 97 V N -1.272 118.628 119.914 -0.024 0.000 2.343 97 V HA -0.232 3.888 4.120 0.000 0.000 0.247 97 V C 2.272 178.488 176.094 0.204 0.000 1.051 97 V CA 2.079 64.514 62.300 0.225 0.000 1.036 97 V CB -0.940 31.031 31.823 0.246 0.000 0.654 97 V HN 0.646 nan 8.190 nan 0.000 0.451 98 F N 1.517 121.504 119.950 0.061 0.000 2.102 98 F HA -0.139 4.388 4.527 0.000 0.000 0.298 98 F C 2.221 178.051 175.800 0.050 0.000 1.105 98 F CA 1.675 59.711 58.000 0.060 0.000 1.239 98 F CB -0.326 38.711 39.000 0.061 0.000 0.991 98 F HN 0.073 nan 8.300 nan 0.000 0.474 99 A N -0.298 122.641 122.820 0.199 0.000 2.067 99 A HA 0.270 4.590 4.320 0.000 0.000 0.217 99 A C 1.913 179.502 177.584 0.009 0.000 1.156 99 A CA 0.923 53.009 52.037 0.081 0.000 0.683 99 A CB -1.361 17.727 19.000 0.147 0.000 0.808 99 A HN 1.057 nan 8.150 nan 0.000 0.455 100 G N -1.053 107.768 108.800 0.035 0.000 2.143 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 100 G C -0.205 174.746 174.900 0.084 0.000 0.991 100 G CA 0.621 45.751 45.100 0.050 0.000 0.689 100 G HN 0.789 nan 8.290 nan 0.000 0.522 101 D N -1.913 118.531 120.400 0.074 0.000 2.859 101 D HA 0.707 5.348 4.640 0.000 0.000 0.223 101 D C 0.838 177.134 176.300 -0.008 0.000 1.218 101 D CA 0.398 54.451 54.000 0.087 0.000 0.850 101 D CB 0.936 41.798 40.800 0.105 0.000 1.656 101 D HN 0.459 nan 8.370 nan 0.000 0.484 102 A N 1.804 124.655 122.820 0.052 0.000 2.167 102 A HA 0.020 4.340 4.320 0.000 0.000 0.214 102 A C 2.001 179.583 177.584 -0.003 0.000 1.151 102 A CA 1.289 53.303 52.037 -0.040 0.000 0.735 102 A CB -0.669 18.425 19.000 0.155 0.000 0.802 102 A HN 0.589 nan 8.150 nan 0.000 0.467 103 S N -0.045 115.689 115.700 0.057 0.000 2.380 103 S HA -0.220 4.250 4.470 0.000 0.000 0.229 103 S C 1.838 176.447 174.600 0.015 0.000 1.043 103 S CA 1.705 59.940 58.200 0.058 0.000 1.038 103 S CB -1.186 62.086 63.200 0.121 0.000 0.872 103 S HN 0.652 nan 8.310 nan 0.000 0.456 104 V N 1.247 121.178 119.914 0.029 0.000 2.407 104 V HA -0.070 4.051 4.120 0.000 0.000 0.248 104 V C 2.372 178.514 176.094 0.080 0.000 1.055 104 V CA 2.021 64.367 62.300 0.076 0.000 1.049 104 V CB -0.546 31.367 31.823 0.150 0.000 0.662 104 V HN 0.604 nan 8.190 nan 0.000 0.455 105 L N 0.281 121.522 121.223 0.031 0.000 2.027 105 L HA -0.086 4.254 4.340 0.000 0.000 0.206 105 L C 2.517 179.317 176.870 -0.115 0.000 1.074 105 L CA 2.178 56.995 54.840 -0.039 0.000 0.745 105 L CB -0.892 41.118 42.059 -0.081 0.000 0.898 105 L HN 0.355 nan 8.230 nan 0.000 0.433 106 E N -0.050 120.112 120.200 -0.063 0.000 2.051 106 E HA -0.201 4.149 4.350 0.000 0.000 0.192 106 E C 1.830 178.380 176.600 -0.082 0.000 0.991 106 E CA 1.593 57.959 56.400 -0.057 0.000 0.799 106 E CB -0.287 29.406 29.700 -0.011 0.000 0.748 106 E HN 0.612 nan 8.360 nan 0.000 0.449 107 D N 0.413 120.770 120.400 -0.072 0.000 2.084 107 D HA -0.081 4.559 4.640 0.000 0.000 0.196 107 D C 1.970 178.198 176.300 -0.119 0.000 0.985 107 D CA 1.007 54.961 54.000 -0.077 0.000 0.826 107 D CB -0.204 40.560 40.800 -0.059 0.000 0.978 107 D HN 0.099 nan 8.370 nan 0.000 0.456 108 R N -0.647 119.759 120.500 -0.157 0.000 2.276 108 R HA 0.163 4.503 4.340 0.000 0.000 0.196 108 R C 1.647 177.651 176.300 -0.494 0.000 0.961 108 R CA 0.163 56.125 56.100 -0.229 0.000 1.024 108 R CB 0.133 30.389 30.300 -0.073 0.000 0.940 108 R HN 0.241 nan 8.270 nan 0.000 0.480 109 C N -0.475 118.489 119.300 -0.561 0.000 2.605 109 C HA 0.260 4.720 4.460 0.000 0.000 0.364 109 C C 2.138 176.946 174.990 -0.304 0.000 1.656 109 C CA -0.229 58.432 59.018 -0.594 0.000 2.400 109 C CB -0.412 26.811 27.740 -0.861 0.000 2.132 109 C HN 0.327 nan 8.230 nan 0.000 0.668 110 L N 1.864 122.953 121.223 -0.222 0.000 2.275 110 L HA 0.013 4.353 4.340 0.000 0.000 0.215 110 L C 1.066 177.864 176.870 -0.119 0.000 1.119 110 L CA 0.684 55.443 54.840 -0.136 0.000 0.790 110 L CB -0.914 41.096 42.059 -0.082 0.000 0.919 110 L HN 0.545 nan 8.230 nan 0.000 0.443 111 N N 1.188 119.812 118.700 -0.126 0.000 2.417 111 N HA -0.047 4.693 4.740 0.000 0.000 0.272 111 N C 1.040 176.487 175.510 -0.104 0.000 1.304 111 N CA 0.878 53.870 53.050 -0.097 0.000 0.906 111 N CB 0.501 38.934 38.487 -0.090 0.000 1.135 111 N HN 0.346 nan 8.380 nan 0.000 0.483 112 G N 3.137 111.885 108.800 -0.086 0.000 2.155 112 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 112 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 112 G C 0.770 175.588 174.900 -0.136 0.000 0.983 112 G CA 0.331 45.377 45.100 -0.090 0.000 0.676 112 G HN 0.567 nan 8.290 nan 0.000 0.528 113 L N 0.720 121.839 121.223 -0.173 0.000 2.005 113 L HA 0.172 4.512 4.340 0.000 0.000 0.207 113 L C 2.767 179.458 176.870 -0.297 0.000 1.072 113 L CA 2.879 57.535 54.840 -0.307 0.000 0.744 113 L CB -0.788 41.095 42.059 -0.292 0.000 0.895 113 L HN 0.425 nan 8.230 nan 0.000 0.433 114 R N -0.546 119.883 120.500 -0.117 0.000 2.119 114 R HA -0.259 4.081 4.340 0.000 0.000 0.246 114 R C 2.042 178.340 176.300 -0.002 0.000 1.146 114 R CA 2.158 58.255 56.100 -0.005 0.000 0.962 114 R CB -0.112 30.199 30.300 0.018 0.000 0.863 114 R HN 0.421 nan 8.270 nan 0.000 0.442 115 E N -0.783 119.393 120.200 -0.039 0.000 2.072 115 E HA -0.104 4.246 4.350 0.000 0.000 0.191 115 E C 1.966 178.549 176.600 -0.028 0.000 0.985 115 E CA 1.886 58.273 56.400 -0.022 0.000 0.801 115 E CB -0.227 29.454 29.700 -0.031 0.000 0.750 115 E HN 0.323 nan 8.360 nan 0.000 0.452 116 T N 0.213 114.708 114.554 -0.098 0.000 2.708 116 T HA -0.161 4.189 4.350 0.000 0.000 0.266 116 T C 1.298 175.999 174.700 0.001 0.000 1.037 116 T CA 1.250 63.289 62.100 -0.103 0.000 1.146 116 T CB -0.395 68.337 68.868 -0.227 0.000 0.865 116 T HN 0.145 nan 8.240 nan 0.000 0.435 117 Y N 0.699 121.003 120.300 0.007 0.000 2.200 117 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 117 Y C 2.180 178.088 175.900 0.013 0.000 1.137 117 Y CA -0.265 57.842 58.100 0.012 0.000 1.163 117 Y CB -1.012 37.457 38.460 0.015 0.000 0.988 117 Y HN 0.092 nan 8.280 nan 0.000 0.518 118 L N -0.289 121.035 121.223 0.169 0.000 2.042 118 L HA -0.188 4.152 4.340 0.000 0.000 0.210 118 L C 2.458 179.372 176.870 0.073 0.000 1.076 118 L CA 1.925 56.824 54.840 0.098 0.000 0.749 118 L CB -1.355 40.743 42.059 0.065 0.000 0.893 118 L HN 0.174 nan 8.230 nan 0.000 0.432 119 A N -1.160 121.698 122.820 0.064 0.000 1.898 119 A HA -0.129 4.191 4.320 0.000 0.000 0.216 119 A C 2.243 179.861 177.584 0.057 0.000 1.181 119 A CA 1.454 53.519 52.037 0.046 0.000 0.620 119 A CB -0.673 18.345 19.000 0.030 0.000 0.819 119 A HN 0.405 nan 8.150 nan 0.000 0.442 120 L N -1.483 119.790 121.223 0.084 0.000 2.291 120 L HA 0.064 4.404 4.340 0.000 0.000 0.214 120 L C 1.846 178.759 176.870 0.072 0.000 1.120 120 L CA 0.801 55.693 54.840 0.087 0.000 0.799 120 L CB -0.332 41.807 42.059 0.135 0.000 0.925 120 L HN 0.630 nan 8.230 nan 0.000 0.446 121 G N -0.499 108.345 108.800 0.074 0.000 2.157 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 121 G C 0.286 175.206 174.900 0.033 0.000 0.982 121 G CA 0.125 45.254 45.100 0.048 0.000 0.650 121 G HN 0.244 nan 8.290 nan 0.000 0.527 122 T N 3.405 117.985 114.554 0.043 0.000 2.851 122 T HA 0.494 4.844 4.350 0.000 0.000 0.298 122 T C -1.996 172.651 174.700 -0.089 0.000 0.977 122 T CA -0.370 61.694 62.100 -0.061 0.000 1.126 122 T CB 1.767 70.526 68.868 -0.182 0.000 0.916 122 T HN 0.193 nan 8.240 nan 0.000 0.529 123 P HA 0.215 nan 4.420 nan 0.000 0.277 123 P C 1.097 178.331 177.300 -0.110 0.000 1.354 123 P CA -0.279 62.780 63.100 -0.067 0.000 0.891 123 P CB 0.615 32.292 31.700 -0.038 0.000 1.058 124 G N 3.506 112.276 108.800 -0.049 0.000 2.450 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 124 G C 1.410 176.309 174.900 -0.001 0.000 1.130 124 G CA 0.841 45.937 45.100 -0.007 0.000 0.760 124 G HN 0.505 nan 8.290 nan 0.000 0.557 125 S N 0.642 116.343 115.700 0.002 0.000 2.419 125 S HA -0.064 4.406 4.470 0.000 0.000 0.233 125 S C 2.396 176.993 174.600 -0.006 0.000 1.016 125 S CA 1.408 59.612 58.200 0.006 0.000 0.974 125 S CB -0.161 63.044 63.200 0.008 0.000 0.786 125 S HN 0.262 nan 8.310 nan 0.000 0.492 126 S N 1.165 116.851 115.700 -0.025 0.000 2.395 126 S HA 0.068 4.538 4.470 0.000 0.000 0.225 126 S C 1.951 176.527 174.600 -0.039 0.000 1.027 126 S CA 0.800 58.985 58.200 -0.025 0.000 0.965 126 S CB -0.343 62.846 63.200 -0.018 0.000 0.812 126 S HN 0.400 nan 8.310 nan 0.000 0.482 127 V N 2.136 122.011 119.914 -0.066 0.000 2.358 127 V HA -0.161 3.959 4.120 0.000 0.000 0.246 127 V C 2.655 178.756 176.094 0.012 0.000 1.047 127 V CA 1.649 63.918 62.300 -0.050 0.000 1.035 127 V CB -1.166 30.603 31.823 -0.090 0.000 0.658 127 V HN 0.518 nan 8.190 nan 0.000 0.452 128 A N -0.127 122.708 122.820 0.025 0.000 1.908 128 A HA -0.184 4.136 4.320 0.000 0.000 0.218 128 A C 2.392 179.991 177.584 0.024 0.000 1.181 128 A CA 2.159 54.222 52.037 0.043 0.000 0.627 128 A CB -0.764 18.261 19.000 0.041 0.000 0.818 128 A HN 0.336 nan 8.150 nan 0.000 0.445 129 V N -0.183 119.732 119.914 0.002 0.000 2.407 129 V HA -0.190 3.930 4.120 0.000 0.000 0.248 129 V C 2.715 178.791 176.094 -0.029 0.000 1.055 129 V CA 1.959 64.251 62.300 -0.014 0.000 1.049 129 V CB -1.239 30.571 31.823 -0.021 0.000 0.662 129 V HN 0.641 nan 8.190 nan 0.000 0.455 130 G N -0.730 108.051 108.800 -0.033 0.000 2.403 130 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 130 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 130 G C 1.644 176.541 174.900 -0.006 0.000 1.154 130 G CA 0.973 46.043 45.100 -0.050 0.000 0.784 130 G HN 0.376 nan 8.290 nan 0.000 0.538 131 V N 1.505 121.445 119.914 0.043 0.000 2.427 131 V HA -0.051 4.069 4.120 0.000 0.000 0.248 131 V C 3.092 179.229 176.094 0.072 0.000 1.051 131 V CA 1.973 64.342 62.300 0.115 0.000 1.048 131 V CB -0.787 31.128 31.823 0.154 0.000 0.666 131 V HN 0.424 nan 8.190 nan 0.000 0.456 132 G N -0.564 108.248 108.800 0.020 0.000 2.408 132 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 132 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 132 G C 1.666 176.511 174.900 -0.091 0.000 1.150 132 G CA 0.447 45.528 45.100 -0.032 0.000 0.776 132 G HN 0.366 nan 8.290 nan 0.000 0.542 133 K N -0.157 120.198 120.400 -0.076 0.000 2.097 133 K HA 0.073 4.393 4.320 0.000 0.000 0.206 133 K C 2.557 179.083 176.600 -0.124 0.000 1.049 133 K CA 0.797 57.028 56.287 -0.094 0.000 0.933 133 K CB -0.285 32.162 32.500 -0.087 0.000 0.717 133 K HN 0.356 nan 8.250 nan 0.000 0.442 134 M N 0.518 120.049 119.600 -0.116 0.000 2.200 134 M HA -0.144 4.336 4.480 0.000 0.000 0.265 134 M C 2.325 178.372 176.300 -0.422 0.000 1.066 134 M CA 1.324 56.543 55.300 -0.135 0.000 1.127 134 M CB -0.243 32.382 32.600 0.041 0.000 1.379 134 M HN 0.049 nan 8.290 nan 0.000 0.420 135 K N 0.956 120.954 120.400 -0.670 0.000 2.009 135 K HA -0.205 4.115 4.320 0.000 0.000 0.210 135 K C 1.668 177.934 176.600 -0.556 0.000 1.049 135 K CA 1.738 57.336 56.287 -1.149 0.000 0.929 135 K CB -0.073 31.996 32.500 -0.719 0.000 0.714 135 K HN 0.302 nan 8.250 nan 0.000 0.440 136 E N -0.203 119.811 120.200 -0.309 0.000 2.070 136 E HA -0.236 4.114 4.350 0.000 0.000 0.197 136 E C 1.963 178.467 176.600 -0.160 0.000 1.004 136 E CA 1.338 57.627 56.400 -0.185 0.000 0.805 136 E CB -0.162 29.463 29.700 -0.125 0.000 0.744 136 E HN 0.503 nan 8.360 nan 0.000 0.451 137 A N 1.119 123.843 122.820 -0.161 0.000 1.898 137 A HA -0.043 4.277 4.320 0.000 0.000 0.216 137 A C 2.340 179.867 177.584 -0.096 0.000 1.181 137 A CA 1.523 53.496 52.037 -0.107 0.000 0.620 137 A CB -0.494 18.455 19.000 -0.085 0.000 0.819 137 A HN 0.301 nan 8.150 nan 0.000 0.442 138 A N -0.650 122.081 122.820 -0.148 0.000 1.902 138 A HA 0.008 4.328 4.320 0.000 0.000 0.217 138 A C 1.983 179.543 177.584 -0.040 0.000 1.181 138 A CA 1.634 53.631 52.037 -0.066 0.000 0.623 138 A CB -0.491 18.482 19.000 -0.045 0.000 0.818 138 A HN 0.379 nan 8.150 nan 0.000 0.443 139 L N -0.438 120.726 121.223 -0.097 0.000 2.093 139 L HA -0.067 4.273 4.340 0.000 0.000 0.208 139 L C 2.924 179.776 176.870 -0.029 0.000 1.085 139 L CA 1.736 56.549 54.840 -0.046 0.000 0.755 139 L CB -1.183 40.832 42.059 -0.073 0.000 0.904 139 L HN 0.407 nan 8.230 nan 0.000 0.435 140 A N -0.865 121.929 122.820 -0.043 0.000 1.933 140 A HA -0.164 4.156 4.320 0.000 0.000 0.218 140 A C 2.354 179.931 177.584 -0.012 0.000 1.175 140 A CA 1.594 53.614 52.037 -0.028 0.000 0.628 140 A CB -0.572 18.407 19.000 -0.035 0.000 0.814 140 A HN 0.375 nan 8.150 nan 0.000 0.444 141 I N -0.883 119.683 120.570 -0.008 0.000 2.286 141 I HA -0.155 4.015 4.170 0.000 0.000 0.245 141 I C 2.292 178.420 176.117 0.018 0.000 1.104 141 I CA 0.726 62.030 61.300 0.007 0.000 1.397 141 I CB -0.050 37.958 38.000 0.013 0.000 1.072 141 I HN 0.143 nan 8.210 nan 0.000 0.417 142 V N 1.082 121.012 119.914 0.026 0.000 2.407 142 V HA -0.251 3.869 4.120 0.000 0.000 0.248 142 V C 1.811 177.921 176.094 0.026 0.000 1.055 142 V CA 1.707 64.030 62.300 0.038 0.000 1.049 142 V CB -0.672 31.184 31.823 0.055 0.000 0.662 142 V HN 0.466 nan 8.190 nan 0.000 0.455 143 N N -0.263 118.447 118.700 0.015 0.000 2.412 143 N HA -0.021 4.719 4.740 0.000 0.000 0.184 143 N C 0.527 176.042 175.510 0.007 0.000 1.101 143 N CA 0.186 53.242 53.050 0.010 0.000 0.881 143 N CB -0.236 38.252 38.487 0.003 0.000 0.969 143 N HN 0.479 nan 8.380 nan 0.000 0.459 144 D N 2.134 122.539 120.400 0.008 0.000 2.451 144 D HA -0.005 4.635 4.640 0.000 0.000 0.254 144 D C -1.317 174.988 176.300 0.008 0.000 1.204 144 D CA -1.324 52.680 54.000 0.006 0.000 0.896 144 D CB 1.058 41.862 40.800 0.006 0.000 1.136 144 D HN 0.140 nan 8.370 nan 0.000 0.499 145 P HA 0.034 nan 4.420 nan 0.000 0.242 145 P C -0.142 177.163 177.300 0.008 0.000 1.197 145 P CA -0.008 63.096 63.100 0.007 0.000 0.765 145 P CB 0.073 31.776 31.700 0.005 0.000 0.936 146 A N 0.605 123.429 122.820 0.007 0.000 2.440 146 A HA 0.477 4.797 4.320 0.000 0.000 0.251 146 A C 1.362 178.952 177.584 0.010 0.000 1.089 146 A CA 0.372 52.414 52.037 0.008 0.000 0.779 146 A CB -0.952 18.051 19.000 0.006 0.000 1.022 146 A HN 0.273 nan 8.150 nan 0.000 0.492 147 G N 0.662 109.467 108.800 0.009 0.000 2.366 147 G HA2 -0.162 3.798 3.960 0.000 0.000 0.299 147 G HA3 -0.162 3.798 3.960 0.000 0.000 0.299 147 G C -0.187 174.721 174.900 0.013 0.000 1.020 147 G CA 0.995 46.101 45.100 0.011 0.000 1.026 147 G HN 1.473 nan 8.290 nan 0.000 0.512 148 I N -1.141 119.437 120.570 0.013 0.000 2.908 148 I HA 0.407 4.577 4.170 0.000 0.000 0.300 148 I C 0.269 176.394 176.117 0.013 0.000 1.385 148 I CA -0.799 60.510 61.300 0.015 0.000 1.004 148 I CB 1.668 39.678 38.000 0.017 0.000 1.309 148 I HN 0.028 nan 8.210 nan 0.000 0.449 149 T N 6.747 121.309 114.554 0.014 0.000 2.867 149 T HA 0.224 4.574 4.350 0.000 0.000 0.297 149 T C -2.384 172.323 174.700 0.011 0.000 0.989 149 T CA -0.330 61.777 62.100 0.012 0.000 1.159 149 T CB -0.039 68.836 68.868 0.013 0.000 0.928 149 T HN 0.294 nan 8.240 nan 0.000 0.538 150 P HA 0.517 nan 4.420 nan 0.000 0.271 150 P C 0.131 177.436 177.300 0.008 0.000 1.216 150 P CA -0.093 63.012 63.100 0.008 0.000 0.776 150 P CB 0.722 32.426 31.700 0.007 0.000 0.881 151 G N 0.689 109.494 108.800 0.008 0.000 2.349 151 G HA2 0.346 4.306 3.960 0.000 0.000 0.294 151 G HA3 0.346 4.306 3.960 0.000 0.000 0.294 151 G C -2.043 172.862 174.900 0.007 0.000 1.380 151 G CA -0.583 44.522 45.100 0.008 0.000 0.811 151 G HN 0.446 nan 8.290 nan 0.000 0.519 152 D N -0.990 119.414 120.400 0.006 0.000 2.249 152 D HA 0.540 5.180 4.640 0.000 0.000 0.246 152 D C 0.520 176.824 176.300 0.007 0.000 1.114 152 D CA -0.319 53.684 54.000 0.005 0.000 0.854 152 D CB 1.134 41.935 40.800 0.003 0.000 1.132 152 D HN 0.352 nan 8.370 nan 0.000 0.461 153 C N 2.564 121.869 119.300 0.008 0.000 3.115 153 C HA 0.100 4.560 4.460 0.000 0.000 0.277 153 C C 2.105 177.100 174.990 0.008 0.000 1.460 153 C CA 0.002 59.027 59.018 0.012 0.000 1.789 153 C CB -1.258 26.492 27.740 0.018 0.000 2.674 153 C HN 0.720 nan 8.230 nan 0.000 0.582 154 S N 1.959 117.661 115.700 0.003 0.000 2.370 154 S HA -0.165 4.305 4.470 0.000 0.000 0.226 154 S C 2.047 176.643 174.600 -0.006 0.000 1.033 154 S CA 1.509 59.708 58.200 -0.002 0.000 1.011 154 S CB -0.401 62.797 63.200 -0.004 0.000 0.852 154 S HN 0.673 nan 8.310 nan 0.000 0.457 155 A N 1.371 124.187 122.820 -0.007 0.000 1.969 155 A HA 0.128 4.448 4.320 0.000 0.000 0.218 155 A C 2.173 179.748 177.584 -0.016 0.000 1.169 155 A CA 1.264 53.292 52.037 -0.015 0.000 0.635 155 A CB -0.668 18.323 19.000 -0.014 0.000 0.810 155 A HN 0.427 nan 8.150 nan 0.000 0.445 156 L N -0.332 120.890 121.223 -0.002 0.000 2.023 156 L HA 0.043 4.383 4.340 0.000 0.000 0.205 156 L C 2.763 179.641 176.870 0.013 0.000 1.073 156 L CA 2.014 56.861 54.840 0.011 0.000 0.745 156 L CB -0.970 41.106 42.059 0.029 0.000 0.900 156 L HN 0.334 nan 8.230 nan 0.000 0.435 157 A N -1.797 121.033 122.820 0.016 0.000 1.978 157 A HA -0.256 4.064 4.320 0.000 0.000 0.220 157 A C 2.545 180.132 177.584 0.004 0.000 1.170 157 A CA 2.050 54.101 52.037 0.022 0.000 0.636 157 A CB -1.024 17.983 19.000 0.013 0.000 0.810 157 A HN 0.511 nan 8.150 nan 0.000 0.448 158 S N -0.945 114.744 115.700 -0.019 0.000 2.368 158 S HA -0.190 4.280 4.470 0.000 0.000 0.224 158 S C 2.066 176.611 174.600 -0.090 0.000 1.029 158 S CA 1.565 59.740 58.200 -0.041 0.000 0.988 158 S CB -0.302 62.875 63.200 -0.040 0.000 0.838 158 S HN 0.717 nan 8.310 nan 0.000 0.462 159 E N 0.200 120.327 120.200 -0.122 0.000 2.106 159 E HA -0.099 4.251 4.350 0.000 0.000 0.192 159 E C 2.029 178.372 176.600 -0.429 0.000 0.984 159 E CA 1.162 57.394 56.400 -0.280 0.000 0.806 159 E CB -0.202 29.382 29.700 -0.194 0.000 0.750 159 E HN 0.603 nan 8.360 nan 0.000 0.458 160 I N 1.088 121.587 120.570 -0.119 0.000 2.179 160 I HA -0.255 3.915 4.170 0.000 0.000 0.242 160 I C 2.637 178.860 176.117 0.178 0.000 1.088 160 I CA 1.065 62.416 61.300 0.086 0.000 1.357 160 I CB -0.386 37.737 38.000 0.205 0.000 1.051 160 I HN 0.173 nan 8.210 nan 0.000 0.409 161 A N 0.929 123.822 122.820 0.122 0.000 1.940 161 A HA -0.157 4.163 4.320 0.000 0.000 0.219 161 A C 2.412 180.063 177.584 0.112 0.000 1.176 161 A CA 1.927 54.058 52.037 0.156 0.000 0.631 161 A CB -1.409 17.618 19.000 0.046 0.000 0.814 161 A HN 0.491 nan 8.150 nan 0.000 0.446 162 G N -1.670 107.093 108.800 -0.061 0.000 2.422 162 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 162 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 162 G C 1.396 176.283 174.900 -0.021 0.000 1.146 162 G CA 1.179 46.217 45.100 -0.103 0.000 0.769 162 G HN 0.532 nan 8.290 nan 0.000 0.547 163 Y N -0.194 120.138 120.300 0.053 0.000 2.220 163 Y HA 0.147 4.697 4.550 0.000 0.000 0.291 163 Y C 2.442 178.311 175.900 -0.051 0.000 1.129 163 Y CA -0.113 57.968 58.100 -0.031 0.000 1.161 163 Y CB -0.880 37.514 38.460 -0.111 0.000 0.997 163 Y HN 0.171 nan 8.280 nan 0.000 0.522 164 F N 0.584 120.636 119.950 0.169 0.000 2.171 164 F HA -0.190 4.337 4.527 0.000 0.000 0.300 164 F C 1.975 177.818 175.800 0.072 0.000 1.090 164 F CA 1.570 59.631 58.000 0.101 0.000 1.293 164 F CB -0.444 38.595 39.000 0.066 0.000 1.013 164 F HN 0.018 nan 8.300 nan 0.000 0.486 165 D N -0.511 120.031 120.400 0.236 0.000 2.144 165 D HA -0.093 4.547 4.640 0.000 0.000 0.200 165 D C 2.364 178.729 176.300 0.109 0.000 0.978 165 D CA 0.847 54.930 54.000 0.139 0.000 0.833 165 D CB -0.254 40.600 40.800 0.091 0.000 0.961 165 D HN 0.186 nan 8.370 nan 0.000 0.470 166 R N 0.504 121.072 120.500 0.112 0.000 2.081 166 R HA -0.036 4.304 4.340 0.000 0.000 0.235 166 R C 2.198 178.543 176.300 0.075 0.000 1.131 166 R CA 1.184 57.338 56.100 0.090 0.000 0.960 166 R CB -0.257 30.109 30.300 0.111 0.000 0.856 166 R HN 0.110 nan 8.270 nan 0.000 0.436 167 A N 1.369 124.238 122.820 0.082 0.000 1.858 167 A HA -0.125 4.195 4.320 0.000 0.000 0.216 167 A C 2.416 180.053 177.584 0.089 0.000 1.190 167 A CA 1.743 53.822 52.037 0.069 0.000 0.617 167 A CB -0.782 18.257 19.000 0.065 0.000 0.827 167 A HN 0.389 nan 8.150 nan 0.000 0.443 168 A N -0.165 122.721 122.820 0.111 0.000 1.917 168 A HA 0.061 4.381 4.320 0.000 0.000 0.219 168 A C 2.480 180.110 177.584 0.076 0.000 1.182 168 A CA 2.460 54.555 52.037 0.097 0.000 0.633 168 A CB -1.057 18.000 19.000 0.095 0.000 0.819 168 A HN 1.185 nan 8.150 nan 0.000 0.448 169 A N -0.681 122.180 122.820 0.068 0.000 2.015 169 A HA 0.286 4.606 4.320 0.000 0.000 0.219 169 A C 2.343 179.957 177.584 0.049 0.000 1.163 169 A CA 1.668 53.737 52.037 0.054 0.000 0.646 169 A CB -0.699 18.330 19.000 0.048 0.000 0.806 169 A HN 1.038 nan 8.150 nan 0.000 0.448 170 A N -0.221 122.629 122.820 0.050 0.000 2.016 170 A HA 0.137 4.457 4.320 0.000 0.000 0.217 170 A C 2.048 179.662 177.584 0.049 0.000 1.162 170 A CA 1.636 53.695 52.037 0.036 0.000 0.662 170 A CB -0.626 18.384 19.000 0.017 0.000 0.812 170 A HN 1.073 nan 8.150 nan 0.000 0.450 171 V N -3.760 116.205 119.914 0.086 0.000 3.471 171 V HA 0.179 4.299 4.120 0.000 0.000 0.258 171 V C 1.063 177.229 176.094 0.120 0.000 1.192 171 V CA 0.464 62.852 62.300 0.146 0.000 1.116 171 V CB -0.542 31.430 31.823 0.249 0.000 0.792 171 V HN 0.213 nan 8.190 nan 0.000 0.459 172 S N 0.000 115.748 115.700 0.080 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.236 58.200 0.059 0.000 1.107 172 S CB 0.000 63.228 63.200 0.047 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517