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 3bj8_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPXX XXXPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKMAA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.705 176.600 0.175 0.000 0.988 3 K CA 0.000 56.314 56.287 0.044 0.000 0.838 3 K CB 0.000 32.556 32.500 0.094 0.000 1.064 4 F N -0.208 119.734 119.950 -0.013 0.000 2.693 4 F HA 0.681 5.208 4.527 0.000 0.000 0.309 4 F C -1.869 173.939 175.800 0.014 0.000 1.129 4 F CA -0.932 57.069 58.000 0.002 0.000 0.948 4 F CB 1.394 40.403 39.000 0.015 0.000 1.315 4 F HN -0.215 nan 8.300 nan 0.000 0.447 5 K N 2.582 123.076 120.400 0.156 0.000 2.443 5 K HA 0.652 4.972 4.320 0.001 0.000 0.252 5 K C -1.562 175.151 176.600 0.189 0.000 0.933 5 K CA -0.668 55.661 56.287 0.071 0.000 0.792 5 K CB 2.929 35.445 32.500 0.028 0.000 1.185 5 K HN 0.671 nan 8.250 nan 0.000 0.425 6 I N 4.672 125.342 120.570 0.166 0.000 2.328 6 I HA 0.331 4.501 4.170 0.001 0.000 0.287 6 I C 0.085 176.270 176.117 0.113 0.000 1.012 6 I CA -0.490 60.914 61.300 0.173 0.000 1.195 6 I CB 0.772 38.893 38.000 0.202 0.000 1.350 6 I HN 0.567 nan 8.210 nan 0.000 0.464 7 R N 5.726 126.296 120.500 0.117 0.000 2.905 7 R HA 0.769 5.109 4.340 0.001 0.000 0.260 7 R C -3.124 173.256 176.300 0.135 0.000 1.086 7 R CA -2.089 54.074 56.100 0.105 0.000 0.978 7 R CB 0.746 31.099 30.300 0.088 0.000 1.215 7 R HN 0.061 nan 8.270 nan 0.000 0.480 8 P HA 0.140 nan 4.420 nan 0.000 0.274 8 P C -0.874 176.545 177.300 0.198 0.000 1.237 8 P CA -0.185 63.025 63.100 0.183 0.000 0.793 8 P CB 0.881 32.684 31.700 0.171 0.000 0.977 9 A N 1.366 124.345 122.820 0.266 0.000 2.272 9 A HA 0.643 4.963 4.320 0.001 0.000 0.275 9 A C 0.315 178.076 177.584 0.295 0.000 1.096 9 A CA 0.135 52.340 52.037 0.279 0.000 0.822 9 A CB -0.170 19.057 19.000 0.378 0.000 1.088 9 A HN 0.612 nan 8.150 nan 0.000 0.495 10 T N -3.535 111.032 114.554 0.022 0.000 2.888 10 T HA 0.614 4.965 4.350 0.001 0.000 0.288 10 T C 0.946 175.089 174.700 -0.929 0.000 1.063 10 T CA 0.025 61.927 62.100 -0.330 0.000 1.010 10 T CB 1.246 70.018 68.868 -0.160 0.000 1.214 10 T HN 1.386 nan 8.240 nan 0.000 0.533 11 A N 1.005 123.097 122.820 -1.213 0.000 1.972 11 A HA -0.011 4.309 4.320 0.001 0.000 0.219 11 A C 2.466 179.809 177.584 -0.402 0.000 1.169 11 A CA 2.224 53.688 52.037 -0.955 0.000 0.635 11 A CB -1.469 17.196 19.000 -0.559 0.000 0.810 11 A HN 1.318 nan 8.150 nan 0.000 0.446 12 S N -0.327 115.205 115.700 -0.281 0.000 2.474 12 S HA -0.118 4.352 4.470 0.001 0.000 0.235 12 S C 1.018 175.553 174.600 -0.107 0.000 0.997 12 S CA 1.260 59.373 58.200 -0.144 0.000 0.949 12 S CB -0.314 62.827 63.200 -0.098 0.000 0.766 12 S HN 0.490 nan 8.310 nan 0.000 0.517 13 D N 0.786 121.111 120.400 -0.126 0.000 2.347 13 D HA 0.156 4.796 4.640 0.001 0.000 0.213 13 D C 1.627 177.901 176.300 -0.044 0.000 0.985 13 D CA 0.172 54.139 54.000 -0.056 0.000 0.879 13 D CB -0.497 40.300 40.800 -0.006 0.000 0.919 13 D HN 0.424 nan 8.370 nan 0.000 0.526 14 C N 1.040 120.310 119.300 -0.049 0.000 2.403 14 C HA -0.168 4.293 4.460 0.001 0.000 0.277 14 C C 2.923 177.884 174.990 -0.047 0.000 1.248 14 C CA 1.418 60.435 59.018 -0.003 0.000 1.762 14 C CB -1.045 26.716 27.740 0.036 0.000 2.014 14 C HN 0.421 nan 8.230 nan 0.000 0.486 15 S N 1.203 116.870 115.700 -0.055 0.000 2.370 15 S HA -0.206 4.264 4.470 0.001 0.000 0.226 15 S C 1.323 175.851 174.600 -0.119 0.000 1.033 15 S CA 1.907 60.068 58.200 -0.066 0.000 1.011 15 S CB -0.550 62.626 63.200 -0.041 0.000 0.852 15 S HN 0.654 nan 8.310 nan 0.000 0.457 16 D N 1.651 121.971 120.400 -0.132 0.000 2.123 16 D HA 0.037 4.677 4.640 0.001 0.000 0.200 16 D C 2.070 178.236 176.300 -0.225 0.000 0.976 16 D CA 1.209 55.093 54.000 -0.194 0.000 0.831 16 D CB -0.227 40.489 40.800 -0.141 0.000 0.974 16 D HN 0.414 nan 8.370 nan 0.000 0.469 17 I N 0.994 121.430 120.570 -0.223 0.000 2.127 17 I HA -0.273 3.897 4.170 0.001 0.000 0.241 17 I C 2.556 178.437 176.117 -0.393 0.000 1.075 17 I CA 0.692 61.754 61.300 -0.397 0.000 1.334 17 I CB -0.198 37.654 38.000 -0.247 0.000 1.040 17 I HN 0.000 nan 8.210 nan 0.000 0.405 18 L N 1.070 122.158 121.223 -0.225 0.000 2.079 18 L HA -0.221 4.120 4.340 0.001 0.000 0.210 18 L C 2.620 179.390 176.870 -0.167 0.000 1.081 18 L CA 1.744 56.481 54.840 -0.172 0.000 0.752 18 L CB -0.673 41.324 42.059 -0.103 0.000 0.896 18 L HN 0.104 nan 8.230 nan 0.000 0.433 19 R N -0.689 119.706 120.500 -0.174 0.000 2.073 19 R HA -0.151 4.189 4.340 0.001 0.000 0.234 19 R C 2.258 178.483 176.300 -0.125 0.000 1.134 19 R CA 1.990 58.003 56.100 -0.145 0.000 0.952 19 R CB -0.387 29.792 30.300 -0.202 0.000 0.850 19 R HN 0.458 nan 8.270 nan 0.000 0.433 20 L N 0.631 121.752 121.223 -0.170 0.000 2.141 20 L HA -0.161 4.180 4.340 0.001 0.000 0.209 20 L C 2.386 179.194 176.870 -0.103 0.000 1.094 20 L CA 0.570 55.375 54.840 -0.057 0.000 0.763 20 L CB -0.391 41.663 42.059 -0.009 0.000 0.908 20 L HN 0.267 nan 8.230 nan 0.000 0.437 21 I N 0.406 120.857 120.570 -0.198 0.000 2.163 21 I HA -0.299 3.872 4.170 0.001 0.000 0.243 21 I C 2.445 178.507 176.117 -0.090 0.000 1.085 21 I CA 1.724 62.973 61.300 -0.085 0.000 1.347 21 I CB -0.914 37.024 38.000 -0.104 0.000 1.044 21 I HN 0.317 nan 8.210 nan 0.000 0.408 22 K N 0.319 120.663 120.400 -0.095 0.000 2.097 22 K HA -0.155 4.165 4.320 0.001 0.000 0.205 22 K C 1.999 178.545 176.600 -0.091 0.000 1.050 22 K CA 0.881 57.125 56.287 -0.071 0.000 0.938 22 K CB -0.032 32.439 32.500 -0.049 0.000 0.718 22 K HN 0.223 nan 8.250 nan 0.000 0.442 23 E N 1.069 121.195 120.200 -0.122 0.000 2.110 23 E HA -0.151 4.200 4.350 0.001 0.000 0.193 23 E C 2.013 178.405 176.600 -0.348 0.000 0.988 23 E CA 0.848 57.152 56.400 -0.161 0.000 0.804 23 E CB -0.121 29.528 29.700 -0.085 0.000 0.745 23 E HN 0.307 nan 8.360 nan 0.000 0.458 24 L N 0.148 121.081 121.223 -0.485 0.000 2.141 24 L HA -0.134 4.206 4.340 0.001 0.000 0.209 24 L C 2.308 179.060 176.870 -0.196 0.000 1.094 24 L CA 0.931 55.468 54.840 -0.504 0.000 0.763 24 L CB -0.249 41.601 42.059 -0.348 0.000 0.908 24 L HN 0.065 nan 8.230 nan 0.000 0.437 25 A N -0.146 122.603 122.820 -0.118 0.000 1.897 25 A HA -0.189 4.132 4.320 0.001 0.000 0.215 25 A C 2.227 179.797 177.584 -0.024 0.000 1.181 25 A CA 1.280 53.292 52.037 -0.041 0.000 0.620 25 A CB -0.230 18.755 19.000 -0.025 0.000 0.821 25 A HN 0.281 nan 8.150 nan 0.000 0.443 26 K N -1.569 118.809 120.400 -0.037 0.000 2.103 26 K HA -0.191 4.129 4.320 0.001 0.000 0.207 26 K C 1.823 178.332 176.600 -0.152 0.000 1.048 26 K CA 1.608 57.872 56.287 -0.039 0.000 0.930 26 K CB -0.419 32.074 32.500 -0.011 0.000 0.716 26 K HN 0.589 nan 8.250 nan 0.000 0.444 27 Y N 2.201 122.352 120.300 -0.250 0.000 2.069 27 Y HA -0.284 4.266 4.550 0.001 0.000 0.278 27 Y C 1.614 177.197 175.900 -0.527 0.000 1.175 27 Y CA 1.712 59.631 58.100 -0.301 0.000 1.134 27 Y CB 0.185 38.548 38.460 -0.163 0.000 0.965 27 Y HN 0.032 nan 8.280 nan 0.000 0.498 28 E N -0.578 119.553 120.200 -0.116 0.000 2.437 28 E HA -0.042 4.308 4.350 0.001 0.000 0.189 28 E C -0.588 175.955 176.600 -0.095 0.000 1.054 28 E CA 0.186 56.507 56.400 -0.131 0.000 0.874 28 E CB -0.515 29.255 29.700 0.117 0.000 1.011 28 E HN 0.751 nan 8.360 nan 0.000 0.474 29 Y N -0.336 119.985 120.300 0.035 0.000 3.389 29 Y HA -0.253 4.297 4.550 0.001 0.000 0.213 29 Y C 0.684 176.595 175.900 0.018 0.000 1.272 29 Y CA 0.432 58.538 58.100 0.010 0.000 1.444 29 Y CB -2.554 35.898 38.460 -0.014 0.000 1.445 29 Y HN 0.139 nan 8.280 nan 0.000 0.583 30 M N -0.563 119.101 119.600 0.107 0.000 3.075 30 M HA 0.173 4.654 4.480 0.001 0.000 0.340 30 M C 0.679 177.007 176.300 0.047 0.000 1.329 30 M CA -0.138 55.209 55.300 0.080 0.000 0.778 30 M CB 0.652 33.296 32.600 0.073 0.000 1.389 30 M HN 0.141 nan 8.290 nan 0.000 0.499 31 E N 0.942 121.170 120.200 0.045 0.000 2.077 31 E HA -0.202 4.149 4.350 0.001 0.000 0.193 31 E C 1.420 178.031 176.600 0.019 0.000 0.989 31 E CA 1.607 58.022 56.400 0.024 0.000 0.800 31 E CB -0.118 29.598 29.700 0.027 0.000 0.746 31 E HN 0.560 nan 8.360 nan 0.000 0.452 32 D N 0.504 120.920 120.400 0.026 0.000 2.378 32 D HA -0.149 4.491 4.640 0.001 0.000 0.222 32 D C 1.159 177.469 176.300 0.016 0.000 0.980 32 D CA 0.513 54.525 54.000 0.019 0.000 0.907 32 D CB -0.114 40.698 40.800 0.021 0.000 0.899 32 D HN 0.088 nan 8.370 nan 0.000 0.527 33 Q N 0.166 119.978 119.800 0.020 0.000 2.432 33 Q HA 0.108 4.449 4.340 0.001 0.000 0.205 33 Q C 0.378 176.384 176.000 0.009 0.000 0.945 33 Q CA 0.097 55.911 55.803 0.018 0.000 0.924 33 Q CB 0.660 29.414 28.738 0.027 0.000 1.016 33 Q HN 0.234 nan 8.270 nan 0.000 0.503 34 V N 3.737 123.653 119.914 0.004 0.000 2.338 34 V HA 0.070 4.190 4.120 0.001 0.000 0.255 34 V C 1.384 177.472 176.094 -0.010 0.000 1.082 34 V CA 0.113 62.409 62.300 -0.007 0.000 0.951 34 V CB -0.100 31.714 31.823 -0.015 0.000 1.102 34 V HN 0.260 nan 8.190 nan 0.000 0.489 35 I N 2.124 122.687 120.570 -0.012 0.000 3.968 35 I HA 0.302 4.472 4.170 0.001 0.000 0.328 35 I C 0.732 176.837 176.117 -0.020 0.000 1.290 35 I CA 0.032 61.324 61.300 -0.014 0.000 1.163 35 I CB 0.206 38.200 38.000 -0.011 0.000 1.024 35 I HN 0.283 nan 8.210 nan 0.000 0.413 36 L N 2.705 123.912 121.223 -0.026 0.000 2.483 36 L HA 0.186 4.526 4.340 0.001 0.000 0.275 36 L C 0.855 177.709 176.870 -0.027 0.000 1.220 36 L CA 0.399 55.220 54.840 -0.031 0.000 0.833 36 L CB 0.790 42.822 42.059 -0.044 0.000 1.102 36 L HN 0.428 nan 8.230 nan 0.000 0.490 37 T N -2.581 111.962 114.554 -0.019 0.000 2.905 37 T HA 0.196 4.547 4.350 0.001 0.000 0.283 37 T C 0.651 175.346 174.700 -0.007 0.000 1.031 37 T CA -0.741 61.351 62.100 -0.014 0.000 1.002 37 T CB 1.712 70.575 68.868 -0.008 0.000 1.200 37 T HN 0.696 nan 8.240 nan 0.000 0.560 38 E N 0.145 120.342 120.200 -0.006 0.000 2.106 38 E HA -0.143 4.207 4.350 0.001 0.000 0.192 38 E C 1.721 178.336 176.600 0.025 0.000 0.984 38 E CA 0.843 57.244 56.400 0.002 0.000 0.806 38 E CB 0.011 29.707 29.700 -0.007 0.000 0.750 38 E HN 0.440 nan 8.360 nan 0.000 0.458 39 K N 0.965 121.376 120.400 0.019 0.000 2.002 39 K HA -0.156 4.165 4.320 0.001 0.000 0.209 39 K C 1.829 178.457 176.600 0.046 0.000 1.048 39 K CA 1.431 57.736 56.287 0.029 0.000 0.930 39 K CB -0.523 31.987 32.500 0.017 0.000 0.714 39 K HN 0.232 nan 8.250 nan 0.000 0.438 40 D N 1.153 121.572 120.400 0.031 0.000 2.127 40 D HA -0.182 4.458 4.640 0.001 0.000 0.190 40 D C 2.104 178.455 176.300 0.085 0.000 1.000 40 D CA 1.088 55.106 54.000 0.031 0.000 0.839 40 D CB -0.377 40.424 40.800 0.001 0.000 0.955 40 D HN 0.118 nan 8.370 nan 0.000 0.446 41 L N 0.484 121.768 121.223 0.101 0.000 2.079 41 L HA -0.210 4.130 4.340 0.001 0.000 0.210 41 L C 2.596 179.669 176.870 0.337 0.000 1.081 41 L CA 1.120 56.087 54.840 0.213 0.000 0.752 41 L CB -0.403 41.736 42.059 0.133 0.000 0.896 41 L HN 0.101 nan 8.230 nan 0.000 0.433 42 Q N -0.205 119.731 119.800 0.226 0.000 2.046 42 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 42 Q C 2.122 178.275 176.000 0.256 0.000 0.975 42 Q CA 1.464 57.418 55.803 0.251 0.000 0.836 42 Q CB -0.042 28.759 28.738 0.104 0.000 0.896 42 Q HN 0.566 nan 8.270 nan 0.000 0.428 43 E N 0.769 121.065 120.200 0.159 0.000 2.028 43 E HA -0.172 4.178 4.350 0.001 0.000 0.191 43 E C 1.684 178.364 176.600 0.134 0.000 0.988 43 E CA 1.124 57.600 56.400 0.126 0.000 0.799 43 E CB 0.005 29.752 29.700 0.078 0.000 0.755 43 E HN 0.305 nan 8.360 nan 0.000 0.447 44 D N -0.220 120.263 120.400 0.139 0.000 2.182 44 D HA -0.108 4.532 4.640 0.001 0.000 0.201 44 D C 1.804 178.144 176.300 0.067 0.000 0.986 44 D CA 1.347 55.449 54.000 0.169 0.000 0.847 44 D CB -0.293 40.602 40.800 0.158 0.000 0.942 44 D HN 0.296 nan 8.370 nan 0.000 0.467 45 G N -1.696 107.031 108.800 -0.122 0.000 2.762 45 G HA2 0.043 4.003 3.960 0.001 0.000 0.209 45 G HA3 0.043 4.003 3.960 0.001 0.000 0.209 45 G C 0.766 175.004 174.900 -1.105 0.000 1.134 45 G CA -0.190 44.309 45.100 -1.001 0.000 0.781 45 G HN 0.166 nan 8.290 nan 0.000 0.528 46 F N 0.657 120.514 119.950 -0.155 0.000 2.781 46 F HA 0.376 4.903 4.527 0.000 0.000 0.322 46 F C 1.766 177.537 175.800 -0.048 0.000 1.108 46 F CA -0.872 57.066 58.000 -0.104 0.000 1.179 46 F CB 0.503 39.466 39.000 -0.060 0.000 1.072 46 F HN 0.130 nan 8.300 nan 0.000 0.545 47 G N 0.070 108.919 108.800 0.082 0.000 2.447 47 G HA2 -0.006 3.955 3.960 0.001 0.000 0.269 47 G HA3 -0.006 3.955 3.960 0.001 0.000 0.269 47 G C 0.948 175.875 174.900 0.045 0.000 1.455 47 G CA 0.109 45.260 45.100 0.084 0.000 1.061 47 G HN 0.144 nan 8.290 nan 0.000 0.545 48 E N -1.002 119.235 120.200 0.062 0.000 2.106 48 E HA -0.093 4.257 4.350 0.001 0.000 0.192 48 E C 0.564 177.184 176.600 0.033 0.000 0.984 48 E CA 0.949 57.377 56.400 0.047 0.000 0.806 48 E CB -0.181 29.554 29.700 0.057 0.000 0.750 48 E HN 0.487 nan 8.360 nan 0.000 0.458 49 H N 0.336 119.361 119.070 -0.074 0.000 2.638 49 H HA 0.334 4.890 4.556 0.000 0.000 0.317 49 H C -2.438 172.703 175.328 -0.312 0.000 1.006 49 H CA -2.809 53.110 56.048 -0.215 0.000 1.222 49 H CB 1.210 30.787 29.762 -0.309 0.000 1.419 49 H HN -0.082 nan 8.280 nan 0.000 0.489 50 P HA 0.025 nan 4.420 nan 0.000 0.281 50 P C -0.208 176.506 177.300 -0.977 0.000 1.286 50 P CA 0.021 62.624 63.100 -0.829 0.000 0.772 50 P CB 0.422 31.643 31.700 -0.800 0.000 0.862 51 F N 3.187 122.806 119.950 -0.553 0.000 2.789 51 F HA 0.080 4.607 4.527 0.000 0.000 0.300 51 F C 0.972 176.647 175.800 -0.208 0.000 1.132 51 F CA 0.584 58.420 58.000 -0.272 0.000 1.404 51 F CB -0.062 38.901 39.000 -0.063 0.000 1.114 51 F HN 0.347 nan 8.300 nan 0.000 0.584 52 Y N -3.396 116.687 120.300 -0.362 0.000 2.713 52 Y HA 0.575 5.126 4.550 0.001 0.000 0.335 52 Y C -1.423 173.979 175.900 -0.831 0.000 1.222 52 Y CA -2.021 55.860 58.100 -0.366 0.000 1.061 52 Y CB 0.817 39.222 38.460 -0.092 0.000 1.314 52 Y HN -0.206 nan 8.280 nan 0.000 0.453 53 H N 0.303 119.195 119.070 -0.295 0.000 2.771 53 H HA 0.686 5.242 4.556 0.001 0.000 0.361 53 H C -1.352 173.849 175.328 -0.211 0.000 1.108 53 H CA -0.787 54.928 56.048 -0.554 0.000 1.201 53 H CB 2.141 31.199 29.762 -1.173 0.000 1.681 53 H HN 0.941 nan 8.280 nan 0.000 0.534 54 C N 2.698 122.106 119.300 0.180 0.000 2.634 54 C HA 0.516 4.976 4.460 0.001 0.000 0.313 54 C C -0.735 174.462 174.990 0.344 0.000 1.198 54 C CA -0.576 58.656 59.018 0.356 0.000 1.605 54 C CB 1.712 29.724 27.740 0.453 0.000 2.196 54 C HN 0.508 nan 8.230 nan 0.000 0.486 55 L N 3.200 124.626 121.223 0.339 0.000 2.362 55 L HA 0.796 5.136 4.340 0.001 0.000 0.275 55 L C -0.216 176.809 176.870 0.259 0.000 0.998 55 L CA -0.102 54.890 54.840 0.254 0.000 0.820 55 L CB 1.908 44.071 42.059 0.174 0.000 1.270 55 L HN 0.630 nan 8.230 nan 0.000 0.415 56 V N 0.501 120.546 119.914 0.219 0.000 2.864 56 V HA 1.002 5.122 4.120 0.001 0.000 0.314 56 V C -0.163 176.032 176.094 0.168 0.000 1.073 56 V CA -1.013 61.413 62.300 0.211 0.000 0.956 56 V CB 1.598 33.525 31.823 0.173 0.000 1.023 56 V HN 0.872 nan 8.190 nan 0.000 0.435 57 A N 2.287 125.195 122.820 0.147 0.000 2.260 57 A HA 0.725 5.045 4.320 0.001 0.000 0.314 57 A C -0.203 177.429 177.584 0.080 0.000 1.257 57 A CA -0.433 51.681 52.037 0.128 0.000 0.871 57 A CB 0.519 19.543 19.000 0.039 0.000 1.166 57 A HN 1.008 nan 8.150 nan 0.000 0.522 58 E N 1.891 122.168 120.200 0.128 0.000 2.199 58 E HA 0.573 4.923 4.350 0.001 0.000 0.269 58 E C -0.925 175.742 176.600 0.111 0.000 0.899 58 E CA -0.659 55.788 56.400 0.078 0.000 0.772 58 E CB 1.804 31.547 29.700 0.073 0.000 1.155 58 E HN 0.690 nan 8.360 nan 0.000 0.408 59 V N 1.791 121.732 119.914 0.045 0.000 2.864 59 V HA 0.712 4.833 4.120 0.001 0.000 0.314 59 V C -2.420 173.703 176.094 0.047 0.000 1.073 59 V CA -1.718 60.625 62.300 0.070 0.000 0.956 59 V CB 1.255 33.099 31.823 0.034 0.000 1.023 59 V HN 0.667 nan 8.190 nan 0.000 0.435 67 E N -0.752 119.478 120.200 0.049 0.000 1.337 67 E HA 0.117 4.468 4.350 0.001 0.000 0.210 67 E C 0.494 177.032 176.600 -0.103 0.000 1.024 67 E CA 1.338 57.732 56.400 -0.011 0.000 1.046 67 E CB -0.109 29.597 29.700 0.011 0.000 4.653 67 E HN 0.245 nan 8.360 nan 0.000 0.704 68 G N 1.252 109.940 108.800 -0.186 0.000 4.681 68 G HA2 0.091 4.051 3.960 0.001 0.000 0.220 68 G HA3 0.091 4.051 3.960 0.001 0.000 0.220 68 G C -0.480 174.216 174.900 -0.340 0.000 0.713 68 G CA -0.387 44.558 45.100 -0.259 0.000 1.021 68 G HN 0.127 nan 8.290 nan 0.000 0.751 69 H N 0.560 119.645 119.070 0.025 0.000 2.569 69 H HA 0.585 5.141 4.556 0.001 0.000 0.357 69 H C 0.936 176.258 175.328 -0.011 0.000 1.153 69 H CA 0.130 56.183 56.048 0.007 0.000 1.193 69 H CB 2.233 32.000 29.762 0.008 0.000 1.602 69 H HN 0.153 nan 8.280 nan 0.000 0.523 70 S N 1.243 117.014 115.700 0.118 0.000 2.497 70 S HA 0.117 4.587 4.470 0.001 0.000 0.221 70 S C 0.765 175.353 174.600 -0.019 0.000 1.037 70 S CA -0.095 58.126 58.200 0.035 0.000 0.920 70 S CB 0.542 63.764 63.200 0.037 0.000 0.800 70 S HN 0.304 nan 8.310 nan 0.000 0.505 71 I N 4.258 124.822 120.570 -0.010 0.000 2.301 71 I HA 0.217 4.387 4.170 0.001 0.000 0.292 71 I C 1.076 177.137 176.117 -0.093 0.000 1.046 71 I CA -0.562 60.717 61.300 -0.036 0.000 1.282 71 I CB 0.953 38.948 38.000 -0.009 0.000 1.409 71 I HN 0.237 nan 8.210 nan 0.000 0.484 72 V N 3.417 123.221 119.914 -0.183 0.000 3.578 72 V HA 0.665 4.785 4.120 0.001 0.000 0.290 72 V C 0.591 176.615 176.094 -0.118 0.000 1.376 72 V CA 0.305 62.431 62.300 -0.289 0.000 1.083 72 V CB 0.282 31.585 31.823 -0.866 0.000 0.911 72 V HN 0.743 nan 8.190 nan 0.000 0.433 73 G N 0.462 109.273 108.800 0.018 0.000 2.673 73 G HA2 0.649 4.610 3.960 0.001 0.000 0.292 73 G HA3 0.649 4.610 3.960 0.001 0.000 0.292 73 G C -1.579 173.532 174.900 0.352 0.000 1.450 73 G CA -0.223 44.960 45.100 0.137 0.000 0.837 73 G HN 0.854 nan 8.290 nan 0.000 0.505 74 F N -0.919 119.142 119.950 0.185 0.000 2.741 74 F HA 0.924 5.451 4.527 0.001 0.000 0.313 74 F C -0.902 175.055 175.800 0.261 0.000 1.153 74 F CA -1.521 56.597 58.000 0.196 0.000 0.931 74 F CB 1.490 40.590 39.000 0.166 0.000 1.335 74 F HN 1.223 nan 8.300 nan 0.000 0.460 75 A N 3.142 125.940 122.820 -0.037 0.000 2.408 75 A HA 0.701 5.022 4.320 0.001 0.000 0.295 75 A C -1.570 176.091 177.584 0.129 0.000 1.040 75 A CA -0.545 51.366 52.037 -0.210 0.000 0.707 75 A CB 1.460 20.258 19.000 -0.337 0.000 1.235 75 A HN 1.139 nan 8.150 nan 0.000 0.418 76 M N 3.627 123.293 119.600 0.109 0.000 2.364 76 M HA 0.792 5.273 4.480 0.001 0.000 0.334 76 M C -1.457 174.985 176.300 0.235 0.000 1.107 76 M CA -0.584 54.878 55.300 0.270 0.000 0.988 76 M CB 1.309 34.084 32.600 0.292 0.000 1.673 76 M HN 0.913 nan 8.290 nan 0.000 0.441 77 Y N 2.832 123.187 120.300 0.092 0.000 2.670 77 Y HA 0.802 5.352 4.550 0.001 0.000 0.334 77 Y C -2.216 173.721 175.900 0.062 0.000 1.185 77 Y CA -1.306 56.739 58.100 -0.093 0.000 1.053 77 Y CB 1.003 39.330 38.460 -0.222 0.000 1.298 77 Y HN 0.750 nan 8.280 nan 0.000 0.459 78 Y N -1.285 119.059 120.300 0.073 0.000 2.656 78 Y HA 0.747 5.298 4.550 0.001 0.000 0.334 78 Y C -2.103 173.745 175.900 -0.086 0.000 1.179 78 Y CA -2.416 55.650 58.100 -0.057 0.000 1.050 78 Y CB 0.939 39.439 38.460 0.067 0.000 1.308 78 Y HN 0.529 nan 8.280 nan 0.000 0.456 79 F N 1.315 121.521 119.950 0.426 0.000 2.399 79 F HA 0.706 5.233 4.527 0.000 0.000 0.334 79 F C 0.726 176.697 175.800 0.284 0.000 1.097 79 F CA -0.265 57.906 58.000 0.286 0.000 1.076 79 F CB 1.973 41.093 39.000 0.200 0.000 1.162 79 F HN 0.731 nan 8.300 nan 0.000 0.495 80 T N -0.909 113.882 114.554 0.394 0.000 2.773 80 T HA 0.640 4.990 4.350 0.001 0.000 0.278 80 T C -1.801 173.070 174.700 0.286 0.000 1.011 80 T CA -0.819 61.449 62.100 0.279 0.000 1.014 80 T CB 1.799 70.764 68.868 0.162 0.000 1.293 80 T HN 0.440 nan 8.240 nan 0.000 0.554 81 Y N -0.189 120.131 120.300 0.033 0.000 2.457 81 Y HA 0.567 5.118 4.550 0.001 0.000 0.343 81 Y C -1.518 174.353 175.900 -0.049 0.000 0.994 81 Y CA -1.064 57.035 58.100 -0.001 0.000 1.031 81 Y CB 2.282 40.746 38.460 0.007 0.000 1.246 81 Y HN 1.000 nan 8.280 nan 0.000 0.449 82 D N 6.528 126.671 120.400 -0.429 0.000 2.492 82 D HA 0.398 5.038 4.640 0.001 0.000 0.248 82 D C -1.972 174.095 176.300 -0.390 0.000 1.101 82 D CA -2.292 51.504 54.000 -0.340 0.000 0.840 82 D CB 2.122 42.752 40.800 -0.283 0.000 1.209 82 D HN 0.229 nan 8.370 nan 0.000 0.524 83 P HA -0.090 nan 4.420 nan 0.000 0.229 83 P C 0.280 177.720 177.300 0.233 0.000 1.150 83 P CA 0.777 63.891 63.100 0.024 0.000 0.765 83 P CB 0.170 31.905 31.700 0.058 0.000 0.783 84 W N 0.363 121.600 121.300 -0.106 0.000 2.699 84 W HA 0.279 4.940 4.660 0.001 0.000 0.265 84 W C 2.311 178.771 176.519 -0.098 0.000 1.210 84 W CA 0.117 57.417 57.345 -0.076 0.000 1.414 84 W CB -0.816 28.612 29.460 -0.054 0.000 1.043 84 W HN -0.071 nan 8.180 nan 0.000 0.599 85 I N -2.911 117.698 120.570 0.065 0.000 4.139 85 I HA 0.597 4.767 4.170 0.001 0.000 0.320 85 I C 1.082 177.102 176.117 -0.162 0.000 1.290 85 I CA 0.869 62.156 61.300 -0.022 0.000 1.253 85 I CB 0.062 38.064 38.000 0.004 0.000 1.122 85 I HN 0.038 nan 8.210 nan 0.000 0.421 86 G N 2.254 110.809 108.800 -0.408 0.000 2.445 86 G HA2 -0.174 3.786 3.960 0.001 0.000 0.212 86 G HA3 -0.174 3.786 3.960 0.001 0.000 0.212 86 G C -0.739 173.771 174.900 -0.651 0.000 1.217 86 G CA -0.440 44.209 45.100 -0.752 0.000 1.002 86 G HN 0.356 nan 8.290 nan 0.000 0.574 87 K N 0.160 120.430 120.400 -0.216 0.000 2.511 87 K HA 0.365 4.685 4.320 0.001 0.000 0.280 87 K C 0.020 176.613 176.600 -0.012 0.000 1.008 87 K CA 0.649 56.967 56.287 0.052 0.000 1.050 87 K CB 0.054 32.619 32.500 0.107 0.000 0.889 87 K HN 0.437 nan 8.250 nan 0.000 0.484 88 L N 3.243 124.499 121.223 0.054 0.000 2.393 88 L HA 0.461 4.801 4.340 0.001 0.000 0.260 88 L C -0.866 176.100 176.870 0.161 0.000 1.002 88 L CA -0.993 53.836 54.840 -0.018 0.000 0.818 88 L CB 1.703 43.608 42.059 -0.256 0.000 1.369 88 L HN 0.497 nan 8.230 nan 0.000 0.412 89 L N 1.928 123.214 121.223 0.105 0.000 2.264 89 L HA 0.430 4.770 4.340 0.001 0.000 0.289 89 L C -1.478 175.400 176.870 0.014 0.000 1.044 89 L CA -0.443 54.461 54.840 0.107 0.000 0.807 89 L CB 1.037 43.114 42.059 0.029 0.000 1.192 89 L HN 0.540 nan 8.230 nan 0.000 0.425 90 Y N 5.671 125.876 120.300 -0.159 0.000 2.334 90 Y HA 0.367 4.917 4.550 0.001 0.000 0.336 90 Y C -0.692 175.019 175.900 -0.315 0.000 0.960 90 Y CA -0.718 57.246 58.100 -0.227 0.000 1.164 90 Y CB 1.560 39.826 38.460 -0.324 0.000 1.155 90 Y HN 0.549 nan 8.280 nan 0.000 0.478 91 L N 6.313 127.219 121.223 -0.528 0.000 2.295 91 L HA 0.280 4.621 4.340 0.001 0.000 0.288 91 L C 0.913 177.546 176.870 -0.395 0.000 1.079 91 L CA 0.318 54.942 54.840 -0.360 0.000 0.830 91 L CB 0.714 42.583 42.059 -0.316 0.000 1.200 91 L HN 0.806 nan 8.230 nan 0.000 0.438 92 E N 2.619 122.731 120.200 -0.147 0.000 2.051 92 E HA 0.001 4.351 4.350 0.001 0.000 0.189 92 E C -0.301 176.337 176.600 0.062 0.000 0.979 92 E CA 1.165 57.622 56.400 0.096 0.000 0.803 92 E CB 0.320 30.209 29.700 0.316 0.000 0.761 92 E HN 0.705 nan 8.360 nan 0.000 0.451 93 D N -1.591 118.817 120.400 0.013 0.000 2.717 93 D HA 0.235 4.875 4.640 0.001 0.000 0.223 93 D C -1.693 174.511 176.300 -0.162 0.000 1.240 93 D CA -0.510 53.468 54.000 -0.036 0.000 0.801 93 D CB 0.983 41.801 40.800 0.030 0.000 1.556 93 D HN 0.089 nan 8.370 nan 0.000 0.462 94 F N 3.219 122.961 119.950 -0.346 0.000 2.573 94 F HA 0.600 5.128 4.527 0.001 0.000 0.316 94 F C -2.012 173.648 175.800 -0.232 0.000 1.148 94 F CA -0.877 56.894 58.000 -0.382 0.000 0.940 94 F CB 1.360 40.228 39.000 -0.221 0.000 1.214 94 F HN 0.255 nan 8.300 nan 0.000 0.448 95 F N 6.028 125.807 119.950 -0.285 0.000 2.631 95 F HA 0.756 5.283 4.527 0.001 0.000 0.308 95 F C -2.147 173.565 175.800 -0.147 0.000 1.097 95 F CA -0.773 57.052 58.000 -0.291 0.000 0.952 95 F CB 2.029 40.991 39.000 -0.062 0.000 1.307 95 F HN 0.140 nan 8.300 nan 0.000 0.450 96 V N 5.819 125.009 119.914 -1.206 0.000 2.612 96 V HA 0.319 4.440 4.120 0.001 0.000 0.301 96 V C -0.152 175.243 176.094 -1.165 0.000 1.059 96 V CA -0.887 60.900 62.300 -0.854 0.000 0.886 96 V CB 1.897 33.404 31.823 -0.526 0.000 1.007 96 V HN 0.822 nan 8.190 nan 0.000 0.426 97 M N 2.269 121.467 119.600 -0.670 0.000 2.248 97 M HA 0.007 4.487 4.480 0.001 0.000 0.343 97 M C 1.809 178.036 176.300 -0.123 0.000 1.243 97 M CA 0.611 55.752 55.300 -0.266 0.000 1.025 97 M CB 0.503 33.188 32.600 0.142 0.000 1.759 97 M HN 0.882 nan 8.290 nan 0.000 0.452 98 S N 1.719 117.389 115.700 -0.050 0.000 2.378 98 S HA -0.206 4.265 4.470 0.001 0.000 0.229 98 S C 1.095 175.644 174.600 -0.086 0.000 1.052 98 S CA 2.164 60.335 58.200 -0.048 0.000 1.084 98 S CB -0.174 63.041 63.200 0.026 0.000 0.950 98 S HN 0.782 nan 8.310 nan 0.000 0.440 99 D N -0.777 119.578 120.400 -0.074 0.000 2.378 99 D HA 0.018 4.659 4.640 0.001 0.000 0.227 99 D C 0.247 176.298 176.300 -0.415 0.000 1.012 99 D CA 0.583 54.437 54.000 -0.244 0.000 0.905 99 D CB -0.104 40.515 40.800 -0.302 0.000 0.895 99 D HN 0.606 nan 8.370 nan 0.000 0.532 100 Y N 0.055 120.345 120.300 -0.017 0.000 2.612 100 Y HA 0.252 4.803 4.550 0.001 0.000 0.250 100 Y C 0.810 176.653 175.900 -0.095 0.000 1.175 100 Y CA -0.496 57.656 58.100 0.085 0.000 1.205 100 Y CB 0.423 38.897 38.460 0.024 0.000 1.201 100 Y HN -0.304 nan 8.280 nan 0.000 0.532 101 R N -0.430 119.946 120.500 -0.205 0.000 2.577 101 R HA 0.471 4.812 4.340 0.001 0.000 0.269 101 R C 1.218 177.201 176.300 -0.529 0.000 1.084 101 R CA 0.426 56.340 56.100 -0.311 0.000 1.163 101 R CB 0.377 30.502 30.300 -0.293 0.000 1.100 101 R HN 0.366 nan 8.270 nan 0.000 0.547 102 G N 0.504 109.075 108.800 -0.382 0.000 2.184 102 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 102 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 102 G C 0.404 175.105 174.900 -0.333 0.000 0.975 102 G CA 0.189 45.063 45.100 -0.376 0.000 0.642 102 G HN 0.621 nan 8.290 nan 0.000 0.536 103 F N 0.394 120.325 119.950 -0.031 0.000 2.695 103 F HA 0.402 4.930 4.527 0.001 0.000 0.303 103 F C 2.084 177.958 175.800 0.124 0.000 1.091 103 F CA 0.519 58.541 58.000 0.038 0.000 1.300 103 F CB 0.897 39.905 39.000 0.013 0.000 1.071 103 F HN 0.622 nan 8.300 nan 0.000 0.578 104 G N 0.659 109.576 108.800 0.196 0.000 2.176 104 G HA2 -0.277 3.683 3.960 0.001 0.000 0.232 104 G HA3 -0.277 3.683 3.960 0.001 0.000 0.232 104 G C 1.032 176.080 174.900 0.246 0.000 0.986 104 G CA 0.294 45.545 45.100 0.251 0.000 0.643 104 G HN 0.346 nan 8.290 nan 0.000 0.522 105 I N 1.199 121.699 120.570 -0.115 0.000 2.099 105 I HA -0.117 4.054 4.170 0.001 0.000 0.239 105 I C 3.076 179.230 176.117 0.061 0.000 1.066 105 I CA 2.007 63.122 61.300 -0.308 0.000 1.324 105 I CB -0.659 37.027 38.000 -0.524 0.000 1.037 105 I HN 0.284 nan 8.210 nan 0.000 0.401 106 G N -0.125 108.711 108.800 0.060 0.000 2.469 106 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 106 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 106 G C 1.757 176.854 174.900 0.328 0.000 1.150 106 G CA 1.173 46.423 45.100 0.250 0.000 0.763 106 G HN 0.370 nan 8.290 nan 0.000 0.561 107 S N -0.191 115.641 115.700 0.220 0.000 2.402 107 S HA -0.044 4.426 4.470 0.001 0.000 0.229 107 S C 2.087 176.772 174.600 0.141 0.000 1.021 107 S CA 1.267 59.573 58.200 0.177 0.000 0.974 107 S CB -0.059 63.224 63.200 0.138 0.000 0.800 107 S HN 0.666 nan 8.310 nan 0.000 0.484 108 E N 0.791 121.104 120.200 0.188 0.000 2.158 108 E HA -0.008 4.342 4.350 0.001 0.000 0.191 108 E C 1.826 178.485 176.600 0.098 0.000 0.982 108 E CA 0.581 57.081 56.400 0.167 0.000 0.823 108 E CB -0.057 29.818 29.700 0.293 0.000 0.766 108 E HN 0.463 nan 8.360 nan 0.000 0.468 109 I N 0.846 121.471 120.570 0.092 0.000 2.252 109 I HA -0.272 3.899 4.170 0.001 0.000 0.245 109 I C 2.212 178.214 176.117 -0.193 0.000 1.102 109 I CA 0.848 62.111 61.300 -0.061 0.000 1.385 109 I CB -0.114 37.810 38.000 -0.126 0.000 1.064 109 I HN 0.222 nan 8.210 nan 0.000 0.414 110 L N 0.506 121.651 121.223 -0.128 0.000 2.141 110 L HA -0.196 4.145 4.340 0.001 0.000 0.209 110 L C 2.597 179.407 176.870 -0.100 0.000 1.094 110 L CA 1.138 55.891 54.840 -0.146 0.000 0.763 110 L CB -0.530 41.514 42.059 -0.026 0.000 0.908 110 L HN 0.242 nan 8.230 nan 0.000 0.437 111 K N 0.610 120.983 120.400 -0.045 0.000 2.057 111 K HA -0.177 4.143 4.320 0.001 0.000 0.206 111 K C 1.770 178.338 176.600 -0.052 0.000 1.050 111 K CA 1.680 57.948 56.287 -0.032 0.000 0.935 111 K CB 0.062 32.564 32.500 0.003 0.000 0.715 111 K HN 0.236 nan 8.250 nan 0.000 0.439 112 N N 0.725 119.390 118.700 -0.058 0.000 2.142 112 N HA -0.099 4.641 4.740 0.001 0.000 0.186 112 N C 1.738 177.170 175.510 -0.130 0.000 1.023 112 N CA 1.056 54.067 53.050 -0.065 0.000 0.852 112 N CB -0.054 38.410 38.487 -0.038 0.000 0.998 112 N HN 0.115 nan 8.380 nan 0.000 0.424 113 L N -0.243 120.855 121.223 -0.208 0.000 2.017 113 L HA -0.129 4.211 4.340 0.001 0.000 0.208 113 L C 2.186 178.927 176.870 -0.216 0.000 1.073 113 L CA 0.915 55.563 54.840 -0.319 0.000 0.745 113 L CB -0.447 41.380 42.059 -0.386 0.000 0.894 113 L HN 0.140 nan 8.230 nan 0.000 0.432 114 S N -0.617 114.998 115.700 -0.141 0.000 2.370 114 S HA -0.246 4.225 4.470 0.001 0.000 0.226 114 S C 1.949 176.511 174.600 -0.063 0.000 1.033 114 S CA 1.310 59.460 58.200 -0.085 0.000 1.011 114 S CB -0.246 62.920 63.200 -0.057 0.000 0.852 114 S HN 0.446 nan 8.310 nan 0.000 0.457 115 Q N 0.222 119.986 119.800 -0.060 0.000 2.124 115 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 115 Q C 2.274 178.256 176.000 -0.030 0.000 0.977 115 Q CA 1.330 57.112 55.803 -0.036 0.000 0.850 115 Q CB -0.329 28.392 28.738 -0.028 0.000 0.901 115 Q HN 0.376 nan 8.270 nan 0.000 0.429 116 V N 0.836 120.717 119.914 -0.055 0.000 2.307 116 V HA -0.267 3.853 4.120 0.001 0.000 0.245 116 V C 2.280 178.392 176.094 0.031 0.000 1.045 116 V CA 1.774 64.064 62.300 -0.018 0.000 1.024 116 V CB -0.978 30.780 31.823 -0.108 0.000 0.651 116 V HN 0.397 nan 8.190 nan 0.000 0.449 117 A N -0.313 122.502 122.820 -0.007 0.000 1.883 117 A HA -0.246 4.074 4.320 0.001 0.000 0.217 117 A C 2.234 179.831 177.584 0.022 0.000 1.186 117 A CA 2.173 54.234 52.037 0.039 0.000 0.624 117 A CB -0.502 18.498 19.000 -0.001 0.000 0.822 117 A HN 0.406 nan 8.150 nan 0.000 0.444 118 M N -0.445 119.155 119.600 -0.001 0.000 2.117 118 M HA -0.129 4.352 4.480 0.001 0.000 0.262 118 M C 2.100 178.395 176.300 -0.008 0.000 1.065 118 M CA 1.966 57.263 55.300 -0.005 0.000 1.114 118 M CB -1.181 31.413 32.600 -0.010 0.000 1.361 118 M HN 0.561 nan 8.290 nan 0.000 0.408 119 K N -0.463 119.933 120.400 -0.007 0.000 2.147 119 K HA -0.124 4.196 4.320 0.001 0.000 0.205 119 K C 1.614 178.192 176.600 -0.036 0.000 1.049 119 K CA 1.267 57.545 56.287 -0.014 0.000 0.936 119 K CB 0.096 32.594 32.500 -0.004 0.000 0.722 119 K HN 0.358 nan 8.250 nan 0.000 0.446 120 C N 0.914 120.188 119.300 -0.044 0.000 2.697 120 C HA 0.297 4.757 4.460 0.001 0.000 0.267 120 C C 0.248 175.188 174.990 -0.083 0.000 1.278 120 C CA -0.453 58.493 59.018 -0.121 0.000 1.708 120 C CB -0.758 26.824 27.740 -0.263 0.000 1.860 120 C HN 0.537 nan 8.230 nan 0.000 0.589 121 R N -1.599 118.879 120.500 -0.036 0.000 3.951 121 R HA -0.175 4.166 4.340 0.001 0.000 0.352 121 R C -0.016 176.279 176.300 -0.009 0.000 1.178 121 R CA 0.581 56.669 56.100 -0.021 0.000 0.949 121 R CB -3.007 27.278 30.300 -0.025 0.000 1.452 121 R HN 0.548 nan 8.270 nan 0.000 0.540 122 C N 1.720 121.024 119.300 0.007 0.000 2.611 122 C HA 0.046 4.507 4.460 0.001 0.000 0.416 122 C C 2.387 177.383 174.990 0.010 0.000 1.366 122 C CA 0.530 59.564 59.018 0.026 0.000 1.761 122 C CB 0.951 28.742 27.740 0.085 0.000 2.619 122 C HN 0.641 nan 8.230 nan 0.000 0.606 123 S N 1.512 117.208 115.700 -0.006 0.000 2.453 123 S HA 0.048 4.518 4.470 0.001 0.000 0.231 123 S C 0.519 175.127 174.600 0.012 0.000 1.005 123 S CA 0.676 58.875 58.200 -0.003 0.000 0.949 123 S CB -0.228 62.964 63.200 -0.013 0.000 0.774 123 S HN 1.195 nan 8.310 nan 0.000 0.510 124 S N -0.481 115.224 115.700 0.007 0.000 2.627 124 S HA 0.551 5.021 4.470 0.001 0.000 0.268 124 S C -1.161 173.464 174.600 0.041 0.000 1.130 124 S CA -1.076 57.153 58.200 0.048 0.000 0.819 124 S CB 0.994 64.264 63.200 0.117 0.000 1.100 124 S HN 0.401 nan 8.310 nan 0.000 0.465 125 M N 1.864 121.533 119.600 0.116 0.000 2.243 125 M HA 0.522 5.002 4.480 0.001 0.000 0.324 125 M C -1.419 175.044 176.300 0.270 0.000 1.031 125 M CA -0.277 55.091 55.300 0.114 0.000 0.949 125 M CB 1.184 33.825 32.600 0.069 0.000 1.615 125 M HN 0.911 nan 8.290 nan 0.000 0.430 126 H N 4.535 123.573 119.070 -0.053 0.000 2.573 126 H HA 0.777 5.334 4.556 0.001 0.000 0.351 126 H C -1.396 173.713 175.328 -0.366 0.000 1.163 126 H CA -0.704 55.214 56.048 -0.216 0.000 1.205 126 H CB 1.598 31.317 29.762 -0.070 0.000 1.605 126 H HN 0.695 nan 8.280 nan 0.000 0.525 127 F N -0.803 118.903 119.950 -0.407 0.000 2.807 127 F HA 0.462 4.989 4.527 0.001 0.000 0.316 127 F C -2.354 173.248 175.800 -0.332 0.000 1.162 127 F CA -1.270 56.406 58.000 -0.539 0.000 0.910 127 F CB 0.916 39.615 39.000 -0.501 0.000 1.314 127 F HN 0.200 nan 8.300 nan 0.000 0.454 128 L N 2.433 123.628 121.223 -0.047 0.000 2.334 128 L HA 0.883 5.224 4.340 0.001 0.000 0.276 128 L C -0.922 175.949 176.870 0.001 0.000 1.014 128 L CA -1.280 53.533 54.840 -0.045 0.000 0.815 128 L CB 1.913 43.987 42.059 0.025 0.000 1.268 128 L HN 0.588 nan 8.230 nan 0.000 0.428 129 V N 1.432 121.314 119.914 -0.052 0.000 2.709 129 V HA 0.550 4.670 4.120 0.001 0.000 0.308 129 V C 0.187 176.188 176.094 -0.155 0.000 1.062 129 V CA -0.939 61.325 62.300 -0.060 0.000 0.901 129 V CB 1.867 33.694 31.823 0.007 0.000 1.003 129 V HN 0.871 nan 8.190 nan 0.000 0.425 130 A N 2.444 125.085 122.820 -0.297 0.000 2.540 130 A HA 0.231 4.551 4.320 0.001 0.000 0.239 130 A C 1.289 178.590 177.584 -0.472 0.000 1.061 130 A CA 0.515 52.258 52.037 -0.489 0.000 0.758 130 A CB 0.010 18.370 19.000 -1.066 0.000 0.991 130 A HN 1.121 nan 8.150 nan 0.000 0.502 131 E N 2.503 122.547 120.200 -0.260 0.000 2.153 131 E HA -0.209 4.141 4.350 0.001 0.000 0.194 131 E C 1.332 177.906 176.600 -0.042 0.000 0.988 131 E CA 1.486 57.828 56.400 -0.097 0.000 0.811 131 E CB -0.272 29.444 29.700 0.026 0.000 0.746 131 E HN 0.960 nan 8.360 nan 0.000 0.466 132 W N 1.196 122.530 121.300 0.058 0.000 2.523 132 W HA 0.159 4.819 4.660 0.001 0.000 0.278 132 W C 0.802 177.361 176.519 0.066 0.000 1.236 132 W CA -0.212 57.167 57.345 0.057 0.000 1.306 132 W CB -0.815 28.680 29.460 0.058 0.000 1.101 132 W HN -0.088 nan 8.180 nan 0.000 0.577 133 N N 3.005 121.378 118.700 -0.545 0.000 3.027 133 N HA -0.072 4.669 4.740 0.001 0.000 0.309 133 N C 1.020 176.471 175.510 -0.099 0.000 1.222 133 N CA 0.370 53.186 53.050 -0.390 0.000 1.187 133 N CB -0.028 37.909 38.487 -0.917 0.000 1.458 133 N HN 0.090 nan 8.380 nan 0.000 0.535 134 E N 1.616 121.844 120.200 0.048 0.000 2.118 134 E HA -0.095 4.255 4.350 0.001 0.000 0.195 134 E C -0.998 175.635 176.600 0.056 0.000 0.992 134 E CA 1.397 57.829 56.400 0.054 0.000 0.804 134 E CB -0.393 29.355 29.700 0.081 0.000 0.741 134 E HN 0.450 nan 8.360 nan 0.000 0.458 135 P HA -0.105 nan 4.420 nan 0.000 0.217 135 P C 1.375 178.704 177.300 0.047 0.000 1.150 135 P CA 1.544 64.674 63.100 0.051 0.000 0.832 135 P CB -0.081 31.648 31.700 0.048 0.000 0.787 136 S N -1.290 114.423 115.700 0.023 0.000 2.383 136 S HA -0.085 4.386 4.470 0.001 0.000 0.227 136 S C 1.838 176.574 174.600 0.227 0.000 1.026 136 S CA 0.797 59.029 58.200 0.054 0.000 0.981 136 S CB -0.956 62.242 63.200 -0.002 0.000 0.818 136 S HN -0.054 nan 8.310 nan 0.000 0.472 137 I N 1.891 122.559 120.570 0.163 0.000 2.226 137 I HA -0.178 3.993 4.170 0.001 0.000 0.245 137 I C 2.124 178.350 176.117 0.183 0.000 1.100 137 I CA 1.025 62.441 61.300 0.193 0.000 1.374 137 I CB -0.452 37.598 38.000 0.082 0.000 1.057 137 I HN 0.302 nan 8.210 nan 0.000 0.413 138 N N 0.726 119.500 118.700 0.124 0.000 2.244 138 N HA -0.203 4.537 4.740 0.001 0.000 0.183 138 N C 1.736 177.296 175.510 0.084 0.000 1.016 138 N CA 1.171 54.275 53.050 0.089 0.000 0.866 138 N CB -0.492 38.036 38.487 0.068 0.000 0.980 138 N HN 0.282 nan 8.380 nan 0.000 0.430 139 F N 0.780 120.685 119.950 -0.074 0.000 2.126 139 F HA -0.199 4.328 4.527 0.001 0.000 0.299 139 F C 1.759 177.424 175.800 -0.225 0.000 1.096 139 F CA 1.358 59.235 58.000 -0.205 0.000 1.255 139 F CB -0.373 38.406 39.000 -0.369 0.000 0.997 139 F HN -0.032 nan 8.300 nan 0.000 0.479 140 Y N 0.439 120.736 120.300 -0.004 0.000 2.286 140 Y HA -0.002 4.549 4.550 0.001 0.000 0.293 140 Y C 2.387 178.263 175.900 -0.041 0.000 1.124 140 Y CA 1.249 59.320 58.100 -0.048 0.000 1.178 140 Y CB -0.690 37.907 38.460 0.229 0.000 1.010 140 Y HN -0.054 nan 8.280 nan 0.000 0.536 141 K N -0.135 120.346 120.400 0.135 0.000 2.147 141 K HA -0.198 4.122 4.320 0.001 0.000 0.205 141 K C 2.018 178.619 176.600 0.001 0.000 1.049 141 K CA 1.188 57.512 56.287 0.063 0.000 0.936 141 K CB -0.112 32.419 32.500 0.051 0.000 0.722 141 K HN -0.031 nan 8.250 nan 0.000 0.446 142 R N 1.622 122.092 120.500 -0.050 0.000 2.339 142 R HA -0.017 4.323 4.340 0.001 0.000 0.199 142 R C 0.673 176.902 176.300 -0.119 0.000 1.018 142 R CA 1.067 57.117 56.100 -0.083 0.000 1.036 142 R CB -0.043 30.195 30.300 -0.102 0.000 0.899 142 R HN 0.046 nan 8.270 nan 0.000 0.473 143 R N -1.788 118.638 120.500 -0.123 0.000 2.596 143 R HA 0.278 4.618 4.340 0.001 0.000 0.369 143 R C 0.395 176.681 176.300 -0.023 0.000 1.042 143 R CA 0.445 56.478 56.100 -0.112 0.000 1.120 143 R CB 0.956 31.129 30.300 -0.212 0.000 1.353 143 R HN 0.336 nan 8.270 nan 0.000 0.564 144 G N 0.513 109.312 108.800 -0.001 0.000 2.213 144 G HA2 -0.297 3.664 3.960 0.001 0.000 0.226 144 G HA3 -0.297 3.664 3.960 0.001 0.000 0.226 144 G C 0.400 175.323 174.900 0.037 0.000 0.992 144 G CA -0.182 44.928 45.100 0.017 0.000 0.632 144 G HN 0.482 nan 8.290 nan 0.000 0.511 145 A N 0.049 122.921 122.820 0.085 0.000 2.547 145 A HA 0.570 4.890 4.320 0.001 0.000 0.233 145 A C 0.705 178.285 177.584 -0.007 0.000 1.067 145 A CA 1.636 53.718 52.037 0.076 0.000 0.763 145 A CB 0.251 19.382 19.000 0.219 0.000 1.007 145 A HN 1.282 nan 8.150 nan 0.000 0.506 146 S N 0.361 116.009 115.700 -0.086 0.000 2.536 146 S HA 0.319 4.790 4.470 0.001 0.000 0.287 146 S C -0.891 173.615 174.600 -0.157 0.000 1.101 146 S CA -0.679 57.466 58.200 -0.092 0.000 0.950 146 S CB 1.469 64.622 63.200 -0.079 0.000 1.056 146 S HN 0.806 nan 8.310 nan 0.000 0.481 147 D N 2.686 123.017 120.400 -0.114 0.000 2.325 147 D HA 0.289 4.929 4.640 0.001 0.000 0.251 147 D C -0.419 175.801 176.300 -0.132 0.000 1.196 147 D CA 0.059 53.981 54.000 -0.131 0.000 0.866 147 D CB 0.512 41.266 40.800 -0.076 0.000 1.101 147 D HN 0.350 nan 8.370 nan 0.000 0.476 154 W N 0.446 121.768 121.300 0.036 0.000 2.736 154 W HA 0.789 5.450 4.660 0.001 0.000 0.335 154 W C 0.025 176.581 176.519 0.061 0.000 1.059 154 W CA -1.055 56.321 57.345 0.051 0.000 1.226 154 W CB 1.684 31.165 29.460 0.035 0.000 1.416 154 W HN -0.064 nan 8.180 nan 0.000 0.505 155 R N 2.681 123.365 120.500 0.307 0.000 2.445 155 R HA 0.431 4.772 4.340 0.001 0.000 0.308 155 R C -1.095 175.353 176.300 0.247 0.000 0.961 155 R CA -1.270 54.956 56.100 0.209 0.000 0.862 155 R CB 1.664 32.068 30.300 0.173 0.000 1.144 155 R HN 0.618 nan 8.270 nan 0.000 0.447 156 L N 4.711 125.991 121.223 0.096 0.000 2.418 156 L HA 0.327 4.667 4.340 0.001 0.000 0.274 156 L C -1.191 175.656 176.870 -0.038 0.000 1.135 156 L CA 0.613 55.502 54.840 0.081 0.000 0.870 156 L CB -0.107 41.972 42.059 0.032 0.000 1.154 156 L HN 0.414 nan 8.230 nan 0.000 0.462 157 F N 4.705 124.687 119.950 0.055 0.000 2.538 157 F HA 0.623 5.150 4.527 0.000 0.000 0.325 157 F C -0.027 175.791 175.800 0.030 0.000 1.066 157 F CA -0.472 57.551 58.000 0.038 0.000 0.946 157 F CB 1.731 40.752 39.000 0.035 0.000 1.199 157 F HN 0.504 nan 8.300 nan 0.000 0.473 158 K N 2.120 122.646 120.400 0.211 0.000 2.435 158 K HA 0.804 5.124 4.320 0.001 0.000 0.251 158 K C -1.849 174.835 176.600 0.139 0.000 0.954 158 K CA -0.709 55.660 56.287 0.136 0.000 0.820 158 K CB 2.485 35.031 32.500 0.078 0.000 1.292 158 K HN 0.647 nan 8.250 nan 0.000 0.436 159 I N 2.625 123.265 120.570 0.117 0.000 2.476 159 I HA 0.183 4.354 4.170 0.001 0.000 0.281 159 I C -0.858 175.352 176.117 0.154 0.000 1.040 159 I CA -0.913 60.466 61.300 0.132 0.000 1.094 159 I CB 1.756 39.816 38.000 0.100 0.000 1.219 159 I HN 0.665 nan 8.210 nan 0.000 0.450 160 D N 5.435 125.966 120.400 0.219 0.000 2.357 160 D HA 0.044 4.685 4.640 0.001 0.000 0.242 160 D C 1.100 177.463 176.300 0.105 0.000 1.153 160 D CA -0.164 53.924 54.000 0.147 0.000 0.918 160 D CB 1.540 42.420 40.800 0.133 0.000 1.181 160 D HN 0.476 nan 8.370 nan 0.000 0.435 161 K N 1.258 121.679 120.400 0.035 0.000 2.066 161 K HA -0.331 3.989 4.320 0.001 0.000 0.221 161 K C 1.657 178.236 176.600 -0.036 0.000 1.056 161 K CA 2.197 58.483 56.287 -0.001 0.000 0.950 161 K CB -0.058 32.428 32.500 -0.022 0.000 0.726 161 K HN 0.536 nan 8.250 nan 0.000 0.456 162 E N -0.791 119.340 120.200 -0.115 0.000 2.086 162 E HA -0.258 4.093 4.350 0.001 0.000 0.200 162 E C 1.781 178.214 176.600 -0.277 0.000 1.012 162 E CA 1.926 58.173 56.400 -0.256 0.000 0.812 162 E CB -0.209 29.221 29.700 -0.449 0.000 0.743 162 E HN 0.546 nan 8.360 nan 0.000 0.453 163 Y N -0.013 120.294 120.300 0.012 0.000 2.475 163 Y HA 0.054 4.605 4.550 0.001 0.000 0.289 163 Y C 2.018 177.925 175.900 0.011 0.000 1.121 163 Y CA 0.461 58.569 58.100 0.014 0.000 1.257 163 Y CB 0.070 38.542 38.460 0.021 0.000 1.026 163 Y HN 0.066 nan 8.280 nan 0.000 0.555 164 L N -1.088 120.209 121.223 0.123 0.000 2.131 164 L HA -0.135 4.206 4.340 0.001 0.000 0.206 164 L C 2.056 178.951 176.870 0.041 0.000 1.087 164 L CA 0.790 55.675 54.840 0.076 0.000 0.767 164 L CB -0.463 41.628 42.059 0.054 0.000 0.917 164 L HN 0.229 nan 8.230 nan 0.000 0.441 165 L N -0.147 121.085 121.223 0.015 0.000 2.046 165 L HA -0.235 4.105 4.340 0.001 0.000 0.208 165 L C 2.661 179.535 176.870 0.008 0.000 1.077 165 L CA 1.336 56.176 54.840 -0.001 0.000 0.747 165 L CB -0.444 41.600 42.059 -0.026 0.000 0.896 165 L HN 0.249 nan 8.230 nan 0.000 0.432 166 K N 0.104 120.514 120.400 0.017 0.000 2.009 166 K HA -0.191 4.129 4.320 0.001 0.000 0.210 166 K C 2.209 178.835 176.600 0.044 0.000 1.049 166 K CA 1.634 57.942 56.287 0.034 0.000 0.929 166 K CB -0.047 32.497 32.500 0.073 0.000 0.714 166 K HN 0.183 nan 8.250 nan 0.000 0.440 167 M N -0.279 119.356 119.600 0.059 0.000 2.175 167 M HA -0.102 4.378 4.480 0.001 0.000 0.264 167 M C 2.277 178.594 176.300 0.029 0.000 1.063 167 M CA 1.360 56.687 55.300 0.046 0.000 1.119 167 M CB -0.176 32.455 32.600 0.051 0.000 1.377 167 M HN 0.238 nan 8.290 nan 0.000 0.415 168 A N 0.681 123.516 122.820 0.026 0.000 2.019 168 A HA 0.128 4.449 4.320 0.001 0.000 0.219 168 A C 1.468 179.059 177.584 0.012 0.000 1.164 168 A CA 1.380 53.427 52.037 0.017 0.000 0.644 168 A CB -0.719 18.289 19.000 0.013 0.000 0.805 168 A HN 0.460 nan 8.150 nan 0.000 0.449 169 A N 0.000 122.828 122.820 0.013 0.000 2.254 169 A HA 0.000 4.320 4.320 0.001 0.000 0.244 169 A CA 0.000 52.042 52.037 0.009 0.000 0.836 169 A CB 0.000 19.004 19.000 0.007 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486