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 2isj_1_G DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.872 176.870 0.003 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 10 T N 0.880 115.437 114.554 0.004 0.000 2.944 10 T HA 0.809 5.160 4.350 0.001 0.000 0.284 10 T C 0.315 175.021 174.700 0.009 0.000 1.010 10 T CA 0.320 62.424 62.100 0.006 0.000 1.025 10 T CB 1.474 70.344 68.868 0.005 0.000 1.079 10 T HN 1.027 nan 8.240 nan 0.000 0.516 11 A N 1.753 124.578 122.820 0.009 0.000 2.462 11 A HA 0.639 4.960 4.320 0.001 0.000 0.243 11 A C 0.313 177.909 177.584 0.020 0.000 1.076 11 A CA 0.045 52.090 52.037 0.013 0.000 0.773 11 A CB -0.525 18.482 19.000 0.011 0.000 1.010 11 A HN 1.290 nan 8.150 nan 0.000 0.493 12 A N 1.260 124.097 122.820 0.029 0.000 2.539 12 A HA 0.921 5.242 4.320 0.001 0.000 0.296 12 A C 0.000 177.618 177.584 0.056 0.000 1.073 12 A CA 0.036 52.100 52.037 0.046 0.000 0.700 12 A CB 1.551 20.585 19.000 0.056 0.000 1.296 12 A HN 2.217 nan 8.150 nan 0.000 0.405 13 G N -0.907 107.943 108.800 0.084 0.000 2.749 13 G HA2 0.760 4.720 3.960 0.001 0.000 0.300 13 G HA3 0.760 4.720 3.960 0.001 0.000 0.300 13 G C -0.250 174.741 174.900 0.152 0.000 1.352 13 G CA 0.094 45.247 45.100 0.089 0.000 0.789 13 G HN 1.836 nan 8.290 nan 0.000 0.509 14 A N -0.537 122.361 122.820 0.130 0.000 2.445 14 A HA 0.564 4.885 4.320 0.001 0.000 0.242 14 A C -0.083 177.683 177.584 0.303 0.000 1.075 14 A CA -0.129 52.007 52.037 0.166 0.000 0.777 14 A CB -0.168 18.889 19.000 0.096 0.000 1.013 14 A HN 0.456 nan 8.150 nan 0.000 0.493 15 F N 1.014 120.973 119.950 0.016 0.000 2.532 15 F HA 0.237 4.764 4.527 0.001 0.000 0.323 15 F C 1.759 177.572 175.800 0.022 0.000 1.234 15 F CA -0.106 57.903 58.000 0.015 0.000 1.323 15 F CB 0.174 39.180 39.000 0.011 0.000 1.183 15 F HN 0.722 nan 8.300 nan 0.000 0.589 16 S N -0.493 115.314 115.700 0.179 0.000 2.608 16 S HA 0.076 4.547 4.470 0.001 0.000 0.261 16 S C 1.298 175.974 174.600 0.127 0.000 1.314 16 S CA -0.061 58.203 58.200 0.106 0.000 0.992 16 S CB 0.960 64.188 63.200 0.046 0.000 0.935 16 S HN 0.615 nan 8.310 nan 0.000 0.564 17 S N 0.431 116.184 115.700 0.088 0.000 2.383 17 S HA -0.143 4.328 4.470 0.001 0.000 0.229 17 S C 1.263 175.917 174.600 0.090 0.000 1.030 17 S CA 1.672 59.922 58.200 0.083 0.000 1.002 17 S CB -0.961 62.271 63.200 0.054 0.000 0.829 17 S HN 0.760 nan 8.310 nan 0.000 0.467 18 D N 0.940 121.385 120.400 0.075 0.000 2.149 18 D HA -0.038 4.603 4.640 0.001 0.000 0.201 18 D C 2.055 178.415 176.300 0.100 0.000 0.972 18 D CA 0.986 55.028 54.000 0.071 0.000 0.835 18 D CB -0.372 40.456 40.800 0.046 0.000 0.966 18 D HN 0.615 nan 8.370 nan 0.000 0.476 19 E N 0.556 120.830 120.200 0.124 0.000 2.047 19 E HA -0.116 4.234 4.350 0.001 0.000 0.191 19 E C 2.197 178.950 176.600 0.254 0.000 0.987 19 E CA 0.531 57.045 56.400 0.191 0.000 0.799 19 E CB -0.005 29.818 29.700 0.205 0.000 0.752 19 E HN 0.084 nan 8.360 nan 0.000 0.449 20 R N 0.372 121.021 120.500 0.248 0.000 2.127 20 R HA -0.138 4.202 4.340 0.001 0.000 0.238 20 R C 2.184 178.642 176.300 0.264 0.000 1.134 20 R CA 1.242 57.468 56.100 0.209 0.000 0.975 20 R CB -0.140 30.283 30.300 0.206 0.000 0.865 20 R HN 0.148 nan 8.270 nan 0.000 0.447 21 A N -0.070 122.869 122.820 0.199 0.000 1.929 21 A HA 0.014 4.335 4.320 0.001 0.000 0.216 21 A C 2.174 179.852 177.584 0.157 0.000 1.176 21 A CA 1.334 53.476 52.037 0.176 0.000 0.628 21 A CB -0.396 18.664 19.000 0.101 0.000 0.816 21 A HN 0.425 nan 8.150 nan 0.000 0.444 22 A N -0.608 122.287 122.820 0.126 0.000 1.970 22 A HA 0.151 4.471 4.320 0.001 0.000 0.216 22 A C 2.130 179.761 177.584 0.079 0.000 1.170 22 A CA 1.369 53.464 52.037 0.095 0.000 0.645 22 A CB -0.612 18.438 19.000 0.084 0.000 0.816 22 A HN 0.296 nan 8.150 nan 0.000 0.447 23 V N -1.398 118.553 119.914 0.061 0.000 2.307 23 V HA -0.277 3.843 4.120 0.001 0.000 0.245 23 V C 2.303 178.339 176.094 -0.098 0.000 1.045 23 V CA 1.913 64.181 62.300 -0.053 0.000 1.024 23 V CB -1.051 30.659 31.823 -0.188 0.000 0.651 23 V HN 0.685 nan 8.190 nan 0.000 0.449 24 Y N -0.042 120.253 120.300 -0.008 0.000 2.293 24 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 24 Y C 2.718 178.611 175.900 -0.011 0.000 1.137 24 Y CA 1.655 59.744 58.100 -0.019 0.000 1.202 24 Y CB -0.218 38.230 38.460 -0.021 0.000 0.990 24 Y HN 0.067 nan 8.280 nan 0.000 0.537 25 R N 0.410 120.999 120.500 0.148 0.000 2.096 25 R HA -0.174 4.166 4.340 0.001 0.000 0.235 25 R C 2.252 178.586 176.300 0.057 0.000 1.127 25 R CA 1.150 57.303 56.100 0.089 0.000 0.968 25 R CB -0.311 30.033 30.300 0.073 0.000 0.861 25 R HN 0.327 nan 8.270 nan 0.000 0.440 26 A N 0.974 123.820 122.820 0.043 0.000 1.872 26 A HA -0.079 4.241 4.320 0.001 0.000 0.214 26 A C 2.110 179.695 177.584 0.002 0.000 1.187 26 A CA 1.090 53.143 52.037 0.026 0.000 0.614 26 A CB -0.385 18.627 19.000 0.021 0.000 0.826 26 A HN 0.320 nan 8.150 nan 0.000 0.442 27 I N -0.256 120.308 120.570 -0.009 0.000 2.361 27 I HA -0.233 3.937 4.170 0.001 0.000 0.251 27 I C 2.040 178.146 176.117 -0.018 0.000 1.133 27 I CA 1.492 62.773 61.300 -0.031 0.000 1.413 27 I CB -0.321 37.661 38.000 -0.031 0.000 1.073 27 I HN 0.434 nan 8.210 nan 0.000 0.424 28 E N -0.340 119.875 120.200 0.024 0.000 2.474 28 E HA -0.051 4.300 4.350 0.001 0.000 0.194 28 E C 1.637 178.242 176.600 0.008 0.000 1.041 28 E CA 1.094 57.505 56.400 0.019 0.000 0.874 28 E CB 0.207 29.933 29.700 0.043 0.000 0.914 28 E HN 0.549 nan 8.360 nan 0.000 0.498 29 T N -1.240 113.321 114.554 0.011 0.000 2.975 29 T HA 0.085 4.436 4.350 0.001 0.000 0.257 29 T C 0.809 175.521 174.700 0.021 0.000 1.003 29 T CA -0.621 61.491 62.100 0.020 0.000 0.932 29 T CB -0.064 68.823 68.868 0.033 0.000 1.087 29 T HN -0.007 nan 8.240 nan 0.000 0.512 30 R N 1.614 122.111 120.500 -0.006 0.000 2.679 30 R HA 0.530 4.870 4.340 0.001 0.000 0.268 30 R C -0.153 176.139 176.300 -0.014 0.000 1.044 30 R CA -0.361 55.740 56.100 0.002 0.000 1.105 30 R CB 0.352 30.607 30.300 -0.074 0.000 0.989 30 R HN 0.062 nan 8.270 nan 0.000 0.447 31 R N 1.141 121.705 120.500 0.107 0.000 2.837 31 R HA 0.190 4.531 4.340 0.001 0.000 0.271 31 R C -1.242 175.267 176.300 0.348 0.000 0.993 31 R CA -1.152 55.033 56.100 0.143 0.000 0.931 31 R CB 1.800 32.194 30.300 0.157 0.000 1.206 31 R HN 0.842 nan 8.270 nan 0.000 0.474 32 D N 0.903 121.505 120.400 0.336 0.000 2.339 32 D HA 0.221 4.861 4.640 0.001 0.000 0.241 32 D C -0.634 175.825 176.300 0.266 0.000 1.183 32 D CA -0.214 54.096 54.000 0.516 0.000 0.859 32 D CB 0.869 41.929 40.800 0.433 0.000 1.067 32 D HN 0.054 nan 8.370 nan 0.000 0.484 33 V N 5.089 125.126 119.914 0.206 0.000 2.481 33 V HA 0.432 4.553 4.120 0.001 0.000 0.286 33 V C 0.838 176.858 176.094 -0.124 0.000 1.042 33 V CA -0.347 61.909 62.300 -0.072 0.000 0.928 33 V CB 1.538 33.164 31.823 -0.329 0.000 0.986 33 V HN 0.625 nan 8.190 nan 0.000 0.462 34 R N 1.601 121.974 120.500 -0.210 0.000 2.562 34 R HA 0.199 4.540 4.340 0.001 0.000 0.191 34 R C 0.867 177.122 176.300 -0.075 0.000 0.835 34 R CA 0.058 56.149 56.100 -0.015 0.000 1.036 34 R CB 0.038 30.363 30.300 0.042 0.000 1.437 34 R HN 0.696 nan 8.270 nan 0.000 0.654 35 D N -0.174 120.132 120.400 -0.158 0.000 2.469 35 D HA 0.072 4.712 4.640 0.001 0.000 0.213 35 D C 0.269 176.496 176.300 -0.122 0.000 1.135 35 D CA 0.320 54.276 54.000 -0.072 0.000 0.834 35 D CB 0.590 41.391 40.800 0.002 0.000 1.009 35 D HN -0.002 nan 8.370 nan 0.000 0.507 36 E N -0.700 119.326 120.200 -0.290 0.000 2.476 36 E HA 0.174 4.525 4.350 0.001 0.000 0.196 36 E C -0.386 176.132 176.600 -0.137 0.000 1.029 36 E CA -0.239 56.044 56.400 -0.195 0.000 0.896 36 E CB -0.085 29.501 29.700 -0.189 0.000 1.012 36 E HN 0.178 nan 8.360 nan 0.000 0.475 37 F N 1.380 121.347 119.950 0.028 0.000 2.602 37 F HA 0.008 4.535 4.527 0.001 0.000 0.385 37 F C 0.857 176.677 175.800 0.033 0.000 1.063 37 F CA 0.009 58.025 58.000 0.026 0.000 1.233 37 F CB -0.032 38.972 39.000 0.007 0.000 1.067 37 F HN -0.083 nan 8.300 nan 0.000 0.564 38 L N 6.468 127.849 121.223 0.263 0.000 2.418 38 L HA 0.224 4.565 4.340 0.001 0.000 0.265 38 L C -1.046 175.926 176.870 0.168 0.000 1.143 38 L CA -1.651 53.300 54.840 0.184 0.000 0.809 38 L CB 0.863 43.039 42.059 0.195 0.000 1.124 38 L HN 0.410 nan 8.230 nan 0.000 0.456 39 P HA -0.088 nan 4.420 nan 0.000 0.227 39 P C 0.258 177.611 177.300 0.088 0.000 1.161 39 P CA 0.433 63.579 63.100 0.077 0.000 0.788 39 P CB 0.251 31.978 31.700 0.046 0.000 0.822 40 E N 2.047 122.325 120.200 0.130 0.000 2.480 40 E HA 0.068 4.419 4.350 0.001 0.000 0.258 40 E C -1.987 174.745 176.600 0.220 0.000 0.984 40 E CA -1.749 54.740 56.400 0.148 0.000 0.930 40 E CB 0.142 29.912 29.700 0.117 0.000 0.936 40 E HN 0.128 nan 8.360 nan 0.000 0.466 41 P HA 0.022 nan 4.420 nan 0.000 0.271 41 P C -0.995 176.410 177.300 0.175 0.000 1.218 41 P CA -0.245 62.910 63.100 0.091 0.000 0.780 41 P CB 0.499 32.224 31.700 0.041 0.000 0.901 42 L N 1.454 122.692 121.223 0.026 0.000 2.350 42 L HA 0.285 4.626 4.340 0.001 0.000 0.275 42 L C 0.916 177.807 176.870 0.034 0.000 1.099 42 L CA 0.258 55.094 54.840 -0.007 0.000 0.808 42 L CB 0.315 42.210 42.059 -0.273 0.000 1.149 42 L HN 0.380 nan 8.230 nan 0.000 0.442 43 S N 1.181 116.933 115.700 0.088 0.000 2.580 43 S HA 0.170 4.641 4.470 0.001 0.000 0.274 43 S C 0.901 175.498 174.600 -0.004 0.000 1.329 43 S CA -0.596 57.631 58.200 0.044 0.000 1.036 43 S CB 0.817 64.054 63.200 0.061 0.000 0.919 43 S HN 0.585 nan 8.310 nan 0.000 0.515 44 E N 2.058 122.249 120.200 -0.015 0.000 2.219 44 E HA -0.173 4.177 4.350 0.001 0.000 0.198 44 E C 1.685 178.264 176.600 -0.035 0.000 0.998 44 E CA 1.482 57.862 56.400 -0.034 0.000 0.818 44 E CB -0.242 29.442 29.700 -0.026 0.000 0.741 44 E HN 0.848 nan 8.360 nan 0.000 0.477 45 E N 0.213 120.402 120.200 -0.017 0.000 2.072 45 E HA -0.130 4.220 4.350 0.001 0.000 0.190 45 E C 2.144 178.731 176.600 -0.023 0.000 0.982 45 E CA 0.451 56.842 56.400 -0.016 0.000 0.803 45 E CB -0.127 29.572 29.700 -0.001 0.000 0.755 45 E HN 0.085 nan 8.360 nan 0.000 0.453 46 L N 1.290 122.504 121.223 -0.014 0.000 2.093 46 L HA -0.094 4.247 4.340 0.001 0.000 0.208 46 L C 2.018 178.840 176.870 -0.080 0.000 1.085 46 L CA 1.358 56.184 54.840 -0.023 0.000 0.755 46 L CB -0.205 41.866 42.059 0.019 0.000 0.904 46 L HN 0.071 nan 8.230 nan 0.000 0.435 47 I N -0.346 120.164 120.570 -0.100 0.000 2.286 47 I HA -0.271 3.899 4.170 0.001 0.000 0.248 47 I C 2.553 178.575 176.117 -0.158 0.000 1.115 47 I CA 1.083 62.293 61.300 -0.150 0.000 1.392 47 I CB -0.617 37.297 38.000 -0.143 0.000 1.065 47 I HN 0.368 nan 8.210 nan 0.000 0.418 48 A N 0.912 123.665 122.820 -0.112 0.000 1.902 48 A HA -0.177 4.143 4.320 0.001 0.000 0.217 48 A C 2.396 179.918 177.584 -0.103 0.000 1.181 48 A CA 1.293 53.267 52.037 -0.104 0.000 0.623 48 A CB -0.490 18.474 19.000 -0.061 0.000 0.818 48 A HN 0.309 nan 8.150 nan 0.000 0.443 49 R N -0.523 119.929 120.500 -0.080 0.000 2.092 49 R HA -0.006 4.335 4.340 0.001 0.000 0.231 49 R C 1.974 178.216 176.300 -0.097 0.000 1.119 49 R CA 1.279 57.341 56.100 -0.064 0.000 0.970 49 R CB -0.484 29.794 30.300 -0.037 0.000 0.864 49 R HN 0.514 nan 8.270 nan 0.000 0.440 50 L N 0.475 121.614 121.223 -0.140 0.000 2.109 50 L HA -0.128 4.213 4.340 0.001 0.000 0.207 50 L C 2.357 179.063 176.870 -0.275 0.000 1.086 50 L CA 1.016 55.747 54.840 -0.182 0.000 0.760 50 L CB -0.368 41.566 42.059 -0.207 0.000 0.910 50 L HN 0.178 nan 8.230 nan 0.000 0.437 51 L N -0.468 120.547 121.223 -0.347 0.000 2.109 51 L HA -0.061 4.280 4.340 0.001 0.000 0.207 51 L C 2.673 179.362 176.870 -0.302 0.000 1.086 51 L CA 1.171 55.683 54.840 -0.548 0.000 0.760 51 L CB -1.044 40.664 42.059 -0.585 0.000 0.910 51 L HN 0.297 nan 8.230 nan 0.000 0.437 52 G N -0.228 108.486 108.800 -0.143 0.000 2.432 52 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 52 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 52 G C 1.775 176.677 174.900 0.004 0.000 1.135 52 G CA 0.824 45.920 45.100 -0.008 0.000 0.767 52 G HN 0.455 nan 8.290 nan 0.000 0.550 53 A N 1.237 124.019 122.820 -0.064 0.000 1.877 53 A HA 0.271 4.592 4.320 0.001 0.000 0.216 53 A C 2.826 180.359 177.584 -0.085 0.000 1.186 53 A CA 2.235 54.240 52.037 -0.053 0.000 0.620 53 A CB -0.816 18.146 19.000 -0.064 0.000 0.822 53 A HN 0.767 nan 8.150 nan 0.000 0.443 54 A N -1.272 121.443 122.820 -0.174 0.000 1.933 54 A HA -0.187 4.133 4.320 0.001 0.000 0.218 54 A C 2.038 179.431 177.584 -0.318 0.000 1.175 54 A CA 2.065 53.942 52.037 -0.268 0.000 0.628 54 A CB -0.831 17.967 19.000 -0.338 0.000 0.814 54 A HN 0.690 nan 8.150 nan 0.000 0.444 55 H N -0.058 118.906 119.070 -0.176 0.000 2.491 55 H HA 0.021 4.577 4.556 0.001 0.000 0.290 55 H C 1.617 177.071 175.328 0.211 0.000 1.050 55 H CA 1.420 57.533 56.048 0.108 0.000 1.309 55 H CB 0.049 29.959 29.762 0.248 0.000 1.392 55 H HN 0.420 nan 8.280 nan 0.000 0.554 56 Q N 0.019 119.863 119.800 0.073 0.000 2.444 56 Q HA 0.196 4.536 4.340 0.001 0.000 0.206 56 Q C 0.587 176.638 176.000 0.085 0.000 0.948 56 Q CA 0.463 56.307 55.803 0.068 0.000 0.946 56 Q CB 0.125 28.895 28.738 0.053 0.000 1.027 56 Q HN 0.441 nan 8.270 nan 0.000 0.513 57 A N 3.193 126.040 122.820 0.044 0.000 2.366 57 A HA 0.394 4.714 4.320 0.001 0.000 0.249 57 A C -1.949 175.833 177.584 0.331 0.000 1.084 57 A CA -0.964 51.125 52.037 0.086 0.000 0.794 57 A CB -0.189 18.728 19.000 -0.138 0.000 1.034 57 A HN -0.007 nan 8.150 nan 0.000 0.491 58 P HA 0.422 nan 4.420 nan 0.000 0.278 58 P C -0.801 176.745 177.300 0.410 0.000 1.258 58 P CA -0.200 63.080 63.100 0.300 0.000 0.811 58 P CB 1.345 33.156 31.700 0.184 0.000 1.063 59 S N -0.886 115.007 115.700 0.322 0.000 2.543 59 S HA 0.173 4.644 4.470 0.001 0.000 0.273 59 S C -0.587 174.111 174.600 0.163 0.000 1.152 59 S CA -0.942 57.398 58.200 0.233 0.000 0.910 59 S CB 0.839 64.067 63.200 0.047 0.000 1.105 59 S HN 0.360 nan 8.310 nan 0.000 0.465 60 V N 3.536 123.524 119.914 0.124 0.000 2.539 60 V HA 0.394 4.514 4.120 0.001 0.000 0.300 60 V C 1.527 177.668 176.094 0.078 0.000 1.019 60 V CA 2.187 64.544 62.300 0.096 0.000 1.160 60 V CB -0.241 31.627 31.823 0.075 0.000 0.901 60 V HN 2.408 nan 8.190 nan 0.000 0.481 61 G N 6.222 115.079 108.800 0.096 0.000 2.225 61 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 61 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 61 G C 0.404 175.406 174.900 0.171 0.000 1.024 61 G CA 0.427 45.587 45.100 0.100 0.000 0.784 61 G HN 2.077 nan 8.290 nan 0.000 0.507 62 F N -2.073 117.862 119.950 -0.024 0.000 3.079 62 F HA -0.289 4.239 4.527 0.001 0.000 0.274 62 F C 1.598 177.335 175.800 -0.105 0.000 0.940 62 F CA 1.470 59.442 58.000 -0.046 0.000 0.932 62 F CB -1.412 37.573 39.000 -0.025 0.000 0.891 62 F HN 0.479 nan 8.300 nan 0.000 0.722 63 M N 0.351 119.882 119.600 -0.115 0.000 2.117 63 M HA -0.201 4.280 4.480 0.001 0.000 0.262 63 M C 1.188 177.202 176.300 -0.478 0.000 1.065 63 M CA 2.617 57.769 55.300 -0.247 0.000 1.114 63 M CB -0.149 32.352 32.600 -0.165 0.000 1.361 63 M HN 0.439 nan 8.290 nan 0.000 0.408 64 Q N -0.342 119.041 119.800 -0.694 0.000 2.453 64 Q HA -0.162 4.179 4.340 0.001 0.000 0.330 64 Q C -1.926 173.406 176.000 -1.114 0.000 1.417 64 Q CA 0.234 55.269 55.803 -1.281 0.000 0.902 64 Q CB -1.290 26.925 28.738 -0.873 0.000 1.154 64 Q HN 0.475 nan 8.270 nan 0.000 0.395 65 P HA -0.107 nan 4.420 nan 0.000 0.245 65 P C -0.297 176.831 177.300 -0.287 0.000 1.212 65 P CA 0.588 63.442 63.100 -0.411 0.000 0.774 65 P CB -0.159 31.421 31.700 -0.201 0.000 0.999 66 W N 0.925 122.142 121.300 -0.140 0.000 2.283 66 W HA 0.604 5.265 4.660 0.001 0.000 0.341 66 W C -0.507 175.717 176.519 -0.492 0.000 1.206 66 W CA -0.879 56.280 57.345 -0.310 0.000 1.294 66 W CB -0.494 28.748 29.460 -0.362 0.000 1.154 66 W HN -0.245 nan 8.180 nan 0.000 0.613 67 N N -0.001 118.465 118.700 -0.389 0.000 2.396 67 N HA 0.588 5.328 4.740 0.001 0.000 0.275 67 N C -2.076 173.037 175.510 -0.662 0.000 1.218 67 N CA -0.756 52.016 53.050 -0.464 0.000 0.812 67 N CB 1.863 40.234 38.487 -0.193 0.000 1.592 67 N HN 0.278 nan 8.380 nan 0.000 0.480 68 F N 0.795 120.741 119.950 -0.007 0.000 2.496 68 F HA 0.386 4.913 4.527 0.001 0.000 0.341 68 F C -0.458 175.283 175.800 -0.098 0.000 1.134 68 F CA -0.882 57.071 58.000 -0.079 0.000 0.968 68 F CB 1.192 40.130 39.000 -0.103 0.000 1.205 68 F HN 0.044 nan 8.300 nan 0.000 0.436 69 V N 5.358 125.285 119.914 0.023 0.000 2.320 69 V HA 0.253 4.374 4.120 0.001 0.000 0.265 69 V C 0.270 176.304 176.094 -0.100 0.000 1.048 69 V CA -0.560 61.720 62.300 -0.033 0.000 0.865 69 V CB 0.500 32.298 31.823 -0.041 0.000 1.043 69 V HN 0.560 nan 8.190 nan 0.000 0.474 70 L N 5.220 126.394 121.223 -0.081 0.000 2.416 70 L HA 0.402 4.743 4.340 0.001 0.000 0.272 70 L C -0.233 176.567 176.870 -0.117 0.000 1.161 70 L CA -0.140 54.621 54.840 -0.132 0.000 0.845 70 L CB 1.081 43.077 42.059 -0.105 0.000 1.119 70 L HN 0.314 nan 8.230 nan 0.000 0.464 71 V N 4.689 124.511 119.914 -0.153 0.000 2.407 71 V HA 0.370 4.490 4.120 0.001 0.000 0.291 71 V C 0.388 176.445 176.094 -0.062 0.000 1.018 71 V CA -0.410 61.848 62.300 -0.070 0.000 0.842 71 V CB 1.518 33.337 31.823 -0.008 0.000 0.996 71 V HN 0.758 nan 8.190 nan 0.000 0.426 72 R N 2.080 122.558 120.500 -0.037 0.000 2.541 72 R HA 0.295 4.635 4.340 0.001 0.000 0.332 72 R C 0.048 176.337 176.300 -0.019 0.000 0.951 72 R CA -0.172 55.904 56.100 -0.041 0.000 1.136 72 R CB 1.060 31.329 30.300 -0.052 0.000 1.449 72 R HN 0.657 nan 8.270 nan 0.000 0.531 73 Q N 0.575 120.375 119.800 0.000 0.000 2.271 73 Q HA 0.151 4.492 4.340 0.001 0.000 0.258 73 Q C -0.136 175.872 176.000 0.013 0.000 0.936 73 Q CA -0.546 55.259 55.803 0.004 0.000 0.909 73 Q CB 1.859 30.602 28.738 0.008 0.000 1.253 73 Q HN 0.031 nan 8.270 nan 0.000 0.440 74 D N 2.353 122.755 120.400 0.003 0.000 2.133 74 D HA -0.224 4.416 4.640 0.001 0.000 0.192 74 D C 1.074 177.383 176.300 0.015 0.000 1.001 74 D CA 1.796 55.797 54.000 0.002 0.000 0.844 74 D CB 0.365 41.160 40.800 -0.009 0.000 0.944 74 D HN 0.571 nan 8.370 nan 0.000 0.447 75 E N 0.240 120.451 120.200 0.018 0.000 2.097 75 E HA -0.159 4.191 4.350 0.001 0.000 0.196 75 E C 2.180 178.801 176.600 0.035 0.000 1.000 75 E CA 1.488 57.903 56.400 0.025 0.000 0.804 75 E CB -0.605 29.107 29.700 0.020 0.000 0.740 75 E HN 0.233 nan 8.360 nan 0.000 0.454 76 T N 0.745 115.324 114.554 0.042 0.000 2.708 76 T HA -0.104 4.246 4.350 0.001 0.000 0.266 76 T C 1.767 176.507 174.700 0.068 0.000 1.037 76 T CA 1.333 63.468 62.100 0.059 0.000 1.146 76 T CB -0.184 68.736 68.868 0.086 0.000 0.865 76 T HN 0.131 nan 8.240 nan 0.000 0.435 77 R N 1.056 121.604 120.500 0.080 0.000 2.083 77 R HA -0.058 4.283 4.340 0.001 0.000 0.237 77 R C 2.486 178.836 176.300 0.083 0.000 1.137 77 R CA 1.084 57.234 56.100 0.083 0.000 0.951 77 R CB -0.285 30.049 30.300 0.057 0.000 0.851 77 R HN 0.373 nan 8.270 nan 0.000 0.434 78 E N 0.955 121.200 120.200 0.075 0.000 2.204 78 E HA -0.163 4.188 4.350 0.001 0.000 0.195 78 E C 1.697 178.405 176.600 0.179 0.000 0.990 78 E CA 1.227 57.705 56.400 0.131 0.000 0.821 78 E CB 0.108 29.855 29.700 0.078 0.000 0.750 78 E HN 0.333 nan 8.360 nan 0.000 0.477 79 K N -0.209 120.245 120.400 0.089 0.000 2.137 79 K HA 0.007 4.327 4.320 0.001 0.000 0.202 79 K C 2.152 178.745 176.600 -0.011 0.000 1.052 79 K CA 0.400 56.714 56.287 0.044 0.000 0.961 79 K CB 0.228 32.734 32.500 0.010 0.000 0.741 79 K HN -0.097 nan 8.250 nan 0.000 0.452 80 V N 0.147 120.017 119.914 -0.073 0.000 2.358 80 V HA -0.213 3.908 4.120 0.001 0.000 0.246 80 V C 1.824 177.863 176.094 -0.092 0.000 1.047 80 V CA 1.480 63.623 62.300 -0.262 0.000 1.035 80 V CB -0.456 31.001 31.823 -0.609 0.000 0.658 80 V HN 0.480 nan 8.190 nan 0.000 0.452 81 W N 1.109 122.341 121.300 -0.113 0.000 2.338 81 W HA -0.237 4.424 4.660 0.001 0.000 0.304 81 W C 2.422 179.014 176.519 0.122 0.000 1.212 81 W CA 1.960 59.318 57.345 0.022 0.000 1.264 81 W CB -0.258 29.207 29.460 0.008 0.000 1.142 81 W HN 0.260 nan 8.180 nan 0.000 0.512 82 Q N -0.470 119.327 119.800 -0.006 0.000 2.291 82 Q HA -0.094 4.246 4.340 0.001 0.000 0.205 82 Q C 2.343 178.246 176.000 -0.161 0.000 0.970 82 Q CA 1.361 57.057 55.803 -0.179 0.000 0.876 82 Q CB -0.391 28.337 28.738 -0.016 0.000 0.935 82 Q HN 0.361 nan 8.270 nan 0.000 0.455 83 A N 0.508 123.271 122.820 -0.095 0.000 1.854 83 A HA -0.159 4.161 4.320 0.001 0.000 0.214 83 A C 1.804 179.381 177.584 -0.012 0.000 1.192 83 A CA 0.855 52.854 52.037 -0.063 0.000 0.611 83 A CB -0.770 18.143 19.000 -0.146 0.000 0.832 83 A HN 0.466 nan 8.150 nan 0.000 0.442 84 F N 0.933 120.818 119.950 -0.108 0.000 2.065 84 F HA -0.288 4.240 4.527 0.001 0.000 0.298 84 F C 2.469 178.167 175.800 -0.171 0.000 1.112 84 F CA 2.452 60.429 58.000 -0.038 0.000 1.212 84 F CB -0.339 38.632 39.000 -0.048 0.000 0.975 84 F HN 0.205 nan 8.300 nan 0.000 0.476 85 Q N 0.765 120.263 119.800 -0.503 0.000 2.045 85 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 85 Q C 2.420 178.177 176.000 -0.404 0.000 0.991 85 Q CA 2.132 57.581 55.803 -0.590 0.000 0.851 85 Q CB -0.733 27.605 28.738 -0.667 0.000 0.911 85 Q HN 0.530 nan 8.270 nan 0.000 0.418 86 R N 0.045 120.388 120.500 -0.262 0.000 2.096 86 R HA -0.145 4.196 4.340 0.001 0.000 0.240 86 R C 2.265 178.489 176.300 -0.127 0.000 1.139 86 R CA 1.508 57.527 56.100 -0.135 0.000 0.952 86 R CB -0.447 29.832 30.300 -0.035 0.000 0.854 86 R HN 0.277 nan 8.270 nan 0.000 0.436 87 A N 1.050 123.766 122.820 -0.173 0.000 1.897 87 A HA -0.190 4.130 4.320 0.001 0.000 0.215 87 A C 1.901 179.315 177.584 -0.283 0.000 1.181 87 A CA 1.581 53.474 52.037 -0.239 0.000 0.620 87 A CB -0.603 18.230 19.000 -0.279 0.000 0.821 87 A HN 0.305 nan 8.150 nan 0.000 0.443 88 N N 0.276 118.698 118.700 -0.463 0.000 2.104 88 N HA -0.196 4.544 4.740 0.001 0.000 0.190 88 N C 1.396 176.803 175.510 -0.171 0.000 1.024 88 N CA 1.880 54.679 53.050 -0.417 0.000 0.853 88 N CB -0.360 37.589 38.487 -0.896 0.000 1.008 88 N HN 0.464 nan 8.380 nan 0.000 0.424 89 D N -0.200 120.087 120.400 -0.188 0.000 2.178 89 D HA -0.110 4.531 4.640 0.001 0.000 0.201 89 D C 1.397 177.650 176.300 -0.078 0.000 0.980 89 D CA 1.056 55.000 54.000 -0.093 0.000 0.842 89 D CB -0.006 40.737 40.800 -0.095 0.000 0.948 89 D HN 0.481 nan 8.370 nan 0.000 0.472 90 E N -0.190 119.953 120.200 -0.095 0.000 2.216 90 E HA -0.015 4.335 4.350 0.001 0.000 0.192 90 E C 2.067 178.590 176.600 -0.129 0.000 0.988 90 E CA 0.678 57.027 56.400 -0.085 0.000 0.834 90 E CB -0.032 29.635 29.700 -0.055 0.000 0.772 90 E HN 0.302 nan 8.360 nan 0.000 0.479 91 A N 1.967 124.697 122.820 -0.150 0.000 1.841 91 A HA -0.083 4.238 4.320 0.001 0.000 0.214 91 A C 2.489 179.850 177.584 -0.372 0.000 1.195 91 A CA 1.616 53.521 52.037 -0.219 0.000 0.611 91 A CB -0.865 18.079 19.000 -0.093 0.000 0.835 91 A HN 0.280 nan 8.150 nan 0.000 0.443 92 A N -0.477 122.147 122.820 -0.326 0.000 1.917 92 A HA -0.234 4.086 4.320 0.001 0.000 0.219 92 A C 1.899 179.419 177.584 -0.108 0.000 1.182 92 A CA 2.307 54.162 52.037 -0.305 0.000 0.633 92 A CB -0.594 18.446 19.000 0.067 0.000 0.819 92 A HN 0.499 nan 8.150 nan 0.000 0.448 93 E N -0.599 119.544 120.200 -0.095 0.000 2.333 93 E HA -0.080 4.270 4.350 0.001 0.000 0.198 93 E C 1.745 178.280 176.600 -0.110 0.000 1.007 93 E CA 0.912 57.272 56.400 -0.066 0.000 0.845 93 E CB -0.365 29.299 29.700 -0.059 0.000 0.766 93 E HN 0.687 nan 8.360 nan 0.000 0.507 94 M N -0.706 118.757 119.600 -0.227 0.000 2.595 94 M HA 0.069 4.550 4.480 0.001 0.000 0.248 94 M C -0.366 175.680 176.300 -0.423 0.000 1.119 94 M CA 0.254 55.347 55.300 -0.346 0.000 1.079 94 M CB 0.281 32.586 32.600 -0.492 0.000 1.472 94 M HN -0.067 nan 8.290 nan 0.000 0.501 95 F N -0.778 119.097 119.950 -0.125 0.000 2.557 95 F HA 0.525 5.052 4.527 0.001 0.000 0.336 95 F C 0.611 176.394 175.800 -0.028 0.000 1.058 95 F CA -0.968 56.996 58.000 -0.060 0.000 0.988 95 F CB 1.513 40.485 39.000 -0.046 0.000 1.275 95 F HN -0.142 nan 8.300 nan 0.000 0.488 96 S N -0.470 115.377 115.700 0.246 0.000 2.625 96 S HA 0.827 5.298 4.470 0.001 0.000 0.271 96 S C -0.389 174.277 174.600 0.109 0.000 1.161 96 S CA -0.279 57.999 58.200 0.130 0.000 0.820 96 S CB 1.278 64.524 63.200 0.077 0.000 1.137 96 S HN 1.862 nan 8.310 nan 0.000 0.470 97 G N 2.138 110.981 108.800 0.073 0.000 2.562 97 G HA2 -0.247 3.713 3.960 0.001 0.000 0.250 97 G HA3 -0.247 3.713 3.960 0.001 0.000 0.250 97 G C 0.457 175.390 174.900 0.056 0.000 1.269 97 G CA 1.272 46.404 45.100 0.053 0.000 0.919 97 G HN 1.728 nan 8.290 nan 0.000 0.574 98 E N -0.044 120.180 120.200 0.039 0.000 2.204 98 E HA 0.006 4.357 4.350 0.001 0.000 0.194 98 E C 2.281 178.913 176.600 0.052 0.000 0.989 98 E CA 1.717 58.141 56.400 0.039 0.000 0.824 98 E CB -0.130 29.583 29.700 0.021 0.000 0.756 98 E HN 0.456 nan 8.360 nan 0.000 0.477 99 R N 0.657 121.177 120.500 0.034 0.000 2.083 99 R HA -0.146 4.194 4.340 0.001 0.000 0.237 99 R C 2.335 178.692 176.300 0.095 0.000 1.137 99 R CA 1.821 57.935 56.100 0.023 0.000 0.951 99 R CB -0.839 29.402 30.300 -0.099 0.000 0.851 99 R HN 0.505 nan 8.270 nan 0.000 0.434 100 Q N 0.037 119.902 119.800 0.110 0.000 2.124 100 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 100 Q C 1.890 177.993 176.000 0.172 0.000 0.977 100 Q CA 1.726 57.629 55.803 0.166 0.000 0.850 100 Q CB 0.013 28.853 28.738 0.170 0.000 0.901 100 Q HN 0.336 nan 8.270 nan 0.000 0.429 101 A N 0.832 123.726 122.820 0.123 0.000 1.873 101 A HA -0.196 4.125 4.320 0.001 0.000 0.215 101 A C 2.017 179.665 177.584 0.107 0.000 1.186 101 A CA 1.772 53.871 52.037 0.103 0.000 0.616 101 A CB -0.424 18.620 19.000 0.074 0.000 0.823 101 A HN 0.216 nan 8.150 nan 0.000 0.442 102 K N -1.059 119.418 120.400 0.127 0.000 2.097 102 K HA -0.163 4.157 4.320 0.001 0.000 0.206 102 K C 1.727 178.386 176.600 0.098 0.000 1.049 102 K CA 1.704 58.076 56.287 0.141 0.000 0.933 102 K CB -0.715 31.920 32.500 0.226 0.000 0.717 102 K HN 0.540 nan 8.250 nan 0.000 0.442 103 Y N 0.768 121.057 120.300 -0.019 0.000 2.274 103 Y HA -0.145 4.405 4.550 0.001 0.000 0.290 103 Y C 1.500 177.332 175.900 -0.114 0.000 1.145 103 Y CA 1.664 59.636 58.100 -0.213 0.000 1.203 103 Y CB 0.142 38.467 38.460 -0.224 0.000 0.984 103 Y HN 0.021 nan 8.280 nan 0.000 0.533 104 R N -0.659 119.896 120.500 0.091 0.000 2.275 104 R HA -0.025 4.316 4.340 0.001 0.000 0.199 104 R C 2.127 178.422 176.300 -0.008 0.000 0.989 104 R CA 0.975 57.111 56.100 0.059 0.000 1.016 104 R CB -0.163 30.207 30.300 0.117 0.000 0.918 104 R HN 0.385 nan 8.270 nan 0.000 0.473 105 S N -0.009 115.674 115.700 -0.029 0.000 2.548 105 S HA 0.138 4.608 4.470 0.001 0.000 0.215 105 S C 0.743 175.301 174.600 -0.069 0.000 0.976 105 S CA -0.246 57.941 58.200 -0.022 0.000 0.908 105 S CB 0.006 63.209 63.200 0.005 0.000 0.781 105 S HN 0.054 nan 8.310 nan 0.000 0.519 106 L N 1.845 122.967 121.223 -0.169 0.000 2.350 106 L HA 0.450 4.791 4.340 0.001 0.000 0.275 106 L C 0.421 177.201 176.870 -0.151 0.000 1.099 106 L CA -0.454 54.255 54.840 -0.219 0.000 0.808 106 L CB 0.721 42.519 42.059 -0.435 0.000 1.149 106 L HN 0.047 nan 8.230 nan 0.000 0.442 107 K N 3.278 123.622 120.400 -0.092 0.000 2.234 107 K HA 0.376 4.697 4.320 0.001 0.000 0.277 107 K C -0.041 176.535 176.600 -0.040 0.000 1.038 107 K CA -0.382 55.890 56.287 -0.025 0.000 0.888 107 K CB 0.919 33.423 32.500 0.006 0.000 1.091 107 K HN 0.585 nan 8.250 nan 0.000 0.467 108 L N 3.684 124.909 121.223 0.003 0.000 2.818 108 L HA 0.162 4.502 4.340 0.001 0.000 0.243 108 L C -0.720 176.120 176.870 -0.051 0.000 1.185 108 L CA -0.333 54.517 54.840 0.016 0.000 0.988 108 L CB -0.040 42.102 42.059 0.138 0.000 1.292 108 L HN 0.620 nan 8.230 nan 0.000 0.519 109 E N -1.875 118.266 120.200 -0.098 0.000 2.381 109 E HA 0.409 4.760 4.350 0.001 0.000 0.281 109 E C -0.358 176.260 176.600 0.030 0.000 1.151 109 E CA -0.381 55.962 56.400 -0.096 0.000 0.904 109 E CB 0.188 29.604 29.700 -0.474 0.000 1.234 109 E HN -0.079 nan 8.360 nan 0.000 0.427 110 G N 0.758 109.680 108.800 0.203 0.000 4.250 110 G HA2 0.312 4.273 3.960 0.001 0.000 0.295 110 G HA3 0.312 4.273 3.960 0.001 0.000 0.295 110 G C 0.501 175.441 174.900 0.067 0.000 1.081 110 G CA -0.351 44.918 45.100 0.282 0.000 0.854 110 G HN 0.507 nan 8.290 nan 0.000 0.524 111 I N -0.282 120.316 120.570 0.046 0.000 2.399 111 I HA -0.244 3.926 4.170 0.001 0.000 0.254 111 I C 2.761 178.876 176.117 -0.003 0.000 1.146 111 I CA 1.205 62.547 61.300 0.070 0.000 1.412 111 I CB 0.060 38.100 38.000 0.066 0.000 1.076 111 I HN 0.170 nan 8.210 nan 0.000 0.432 112 R N -0.139 120.305 120.500 -0.093 0.000 2.206 112 R HA 0.031 4.371 4.340 0.001 0.000 0.198 112 R C 2.203 178.439 176.300 -0.106 0.000 0.986 112 R CA 0.254 56.267 56.100 -0.146 0.000 1.029 112 R CB 0.037 30.139 30.300 -0.330 0.000 0.966 112 R HN 0.209 nan 8.270 nan 0.000 0.487 113 K N 1.185 121.548 120.400 -0.062 0.000 2.098 113 K HA 0.140 4.461 4.320 0.001 0.000 0.203 113 K C 0.339 176.909 176.600 -0.049 0.000 1.051 113 K CA 0.478 56.766 56.287 0.001 0.000 0.957 113 K CB 0.215 32.790 32.500 0.125 0.000 0.738 113 K HN 0.062 nan 8.250 nan 0.000 0.447 114 A N 2.791 125.457 122.820 -0.256 0.000 2.522 114 A HA 0.087 4.408 4.320 0.001 0.000 0.256 114 A C -1.707 175.698 177.584 -0.299 0.000 1.086 114 A CA -1.036 50.647 52.037 -0.590 0.000 0.763 114 A CB 0.068 18.311 19.000 -1.262 0.000 1.024 114 A HN 0.273 nan 8.150 nan 0.000 0.502 115 P HA -0.006 nan 4.420 nan 0.000 0.230 115 P C -0.088 177.117 177.300 -0.158 0.000 1.158 115 P CA 0.781 63.803 63.100 -0.130 0.000 0.769 115 P CB 0.028 31.685 31.700 -0.071 0.000 0.807 116 L N -1.335 119.744 121.223 -0.239 0.000 2.464 116 L HA 0.553 4.893 4.340 0.001 0.000 0.266 116 L C -1.211 175.478 176.870 -0.302 0.000 0.965 116 L CA -0.584 54.113 54.840 -0.239 0.000 0.833 116 L CB 2.425 44.336 42.059 -0.248 0.000 1.296 116 L HN -0.393 nan 8.230 nan 0.000 0.405 117 S N 4.801 120.328 115.700 -0.290 0.000 2.542 117 S HA 0.796 5.266 4.470 0.001 0.000 0.293 117 S C -0.919 173.322 174.600 -0.599 0.000 1.089 117 S CA -0.439 57.484 58.200 -0.461 0.000 0.961 117 S CB 1.461 64.486 63.200 -0.291 0.000 1.062 117 S HN 0.513 nan 8.310 nan 0.000 0.483 118 I N 1.846 121.954 120.570 -0.769 0.000 2.468 118 I HA 0.303 4.473 4.170 0.001 0.000 0.285 118 I C -0.595 175.101 176.117 -0.702 0.000 1.039 118 I CA -0.507 60.439 61.300 -0.590 0.000 1.074 118 I CB 1.542 39.309 38.000 -0.389 0.000 1.228 118 I HN 0.551 nan 8.210 nan 0.000 0.436 119 C N 7.923 126.870 119.300 -0.589 0.000 2.303 119 C HA 0.550 5.010 4.460 0.001 0.000 0.341 119 C C 0.277 175.181 174.990 -0.144 0.000 1.244 119 C CA -0.187 58.620 59.018 -0.351 0.000 1.765 119 C CB -0.083 27.576 27.740 -0.135 0.000 2.379 119 C HN 0.533 nan 8.230 nan 0.000 0.530 120 V N 7.636 127.482 119.914 -0.113 0.000 2.370 120 V HA 0.510 4.631 4.120 0.001 0.000 0.279 120 V C 0.774 176.853 176.094 -0.025 0.000 1.029 120 V CA -0.048 62.215 62.300 -0.062 0.000 0.870 120 V CB 1.573 33.350 31.823 -0.075 0.000 0.984 120 V HN 1.008 nan 8.190 nan 0.000 0.451 121 T N 1.170 115.695 114.554 -0.048 0.000 2.949 121 T HA 0.605 4.956 4.350 0.001 0.000 0.287 121 T C -0.527 174.173 174.700 0.000 0.000 1.034 121 T CA -0.805 61.287 62.100 -0.013 0.000 1.018 121 T CB 1.850 70.695 68.868 -0.038 0.000 1.135 121 T HN 0.727 nan 8.240 nan 0.000 0.532 122 C N 2.335 121.645 119.300 0.016 0.000 2.442 122 C HA 0.468 4.929 4.460 0.001 0.000 0.335 122 C C -0.512 174.478 174.990 -0.000 0.000 1.134 122 C CA -0.719 58.312 59.018 0.022 0.000 1.344 122 C CB -0.261 27.518 27.740 0.066 0.000 1.956 122 C HN 0.992 nan 8.230 nan 0.000 0.438 123 D N 4.323 124.712 120.400 -0.019 0.000 2.348 123 D HA 0.117 4.758 4.640 0.001 0.000 0.259 123 D C 1.336 177.657 176.300 0.035 0.000 1.296 123 D CA 0.024 54.041 54.000 0.030 0.000 0.931 123 D CB 0.797 41.610 40.800 0.021 0.000 1.067 123 D HN 0.570 nan 8.370 nan 0.000 0.503 124 R N 1.848 122.388 120.500 0.065 0.000 2.241 124 R HA -0.075 4.265 4.340 0.001 0.000 0.224 124 R C 1.656 177.969 176.300 0.020 0.000 1.101 124 R CA 0.976 57.099 56.100 0.038 0.000 0.995 124 R CB -0.798 29.530 30.300 0.046 0.000 0.870 124 R HN 0.506 nan 8.270 nan 0.000 0.463 125 T N -3.545 111.027 114.554 0.030 0.000 3.003 125 T HA 0.165 4.515 4.350 0.001 0.000 0.261 125 T C 0.870 175.537 174.700 -0.055 0.000 1.003 125 T CA -0.521 61.563 62.100 -0.027 0.000 0.917 125 T CB 0.531 69.360 68.868 -0.065 0.000 1.084 125 T HN 0.023 nan 8.240 nan 0.000 0.522 126 R N 1.018 121.488 120.500 -0.050 0.000 2.585 126 R HA 0.389 4.729 4.340 0.001 0.000 0.275 126 R C 1.235 177.482 176.300 -0.090 0.000 1.018 126 R CA 1.585 57.637 56.100 -0.080 0.000 1.072 126 R CB -0.347 29.893 30.300 -0.100 0.000 0.953 126 R HN 0.508 nan 8.270 nan 0.000 0.419 127 G N 1.504 110.250 108.800 -0.089 0.000 2.211 127 G HA2 -0.046 3.915 3.960 0.001 0.000 0.201 127 G HA3 -0.046 3.915 3.960 0.001 0.000 0.201 127 G C 0.429 175.296 174.900 -0.056 0.000 0.997 127 G CA -0.303 44.750 45.100 -0.079 0.000 0.652 127 G HN 1.434 nan 8.290 nan 0.000 0.500 128 G N -0.783 107.983 108.800 -0.057 0.000 2.358 128 G HA2 0.411 4.372 3.960 0.001 0.000 0.198 128 G HA3 0.411 4.372 3.960 0.001 0.000 0.198 128 G C 0.808 175.682 174.900 -0.044 0.000 1.220 128 G CA 1.500 46.572 45.100 -0.047 0.000 1.187 128 G HN 1.806 nan 8.290 nan 0.000 0.544 129 A N -1.423 121.376 122.820 -0.034 0.000 2.055 129 A HA 0.701 5.022 4.320 0.001 0.000 0.205 129 A C 0.625 178.193 177.584 -0.027 0.000 1.235 129 A CA 1.825 53.843 52.037 -0.032 0.000 0.822 129 A CB 0.380 19.363 19.000 -0.028 0.000 0.903 129 A HN 1.675 nan 8.150 nan 0.000 0.473 130 V N 0.361 120.262 119.914 -0.022 0.000 2.525 130 V HA 0.523 4.644 4.120 0.001 0.000 0.299 130 V C -1.022 175.067 176.094 -0.010 0.000 1.034 130 V CA -0.617 61.674 62.300 -0.015 0.000 0.863 130 V CB 1.463 33.279 31.823 -0.011 0.000 0.999 130 V HN 0.142 nan 8.190 nan 0.000 0.423 131 V N 6.597 126.508 119.914 -0.006 0.000 2.540 131 V HA 0.557 4.677 4.120 0.001 0.000 0.302 131 V C -0.105 176.002 176.094 0.021 0.000 1.035 131 V CA -0.755 61.546 62.300 0.001 0.000 0.873 131 V CB 1.814 33.630 31.823 -0.012 0.000 0.992 131 V HN 0.855 nan 8.190 nan 0.000 0.428 132 L N 7.796 129.037 121.223 0.030 0.000 2.628 132 L HA 0.347 4.687 4.340 0.001 0.000 0.274 132 L C 1.359 178.261 176.870 0.053 0.000 1.209 132 L CA 1.700 56.568 54.840 0.045 0.000 0.930 132 L CB 0.150 42.237 42.059 0.047 0.000 1.183 132 L HN 1.174 nan 8.230 nan 0.000 0.492 133 G N 3.947 112.788 108.800 0.067 0.000 2.317 133 G HA2 -0.334 3.627 3.960 0.001 0.000 0.227 133 G HA3 -0.334 3.627 3.960 0.001 0.000 0.227 133 G C 1.026 175.973 174.900 0.079 0.000 1.042 133 G CA 0.353 45.497 45.100 0.073 0.000 0.623 133 G HN 0.659 nan 8.290 nan 0.000 0.509 134 R N 1.455 121.989 120.500 0.056 0.000 2.426 134 R HA 0.270 4.611 4.340 0.001 0.000 0.263 134 R C 2.454 178.775 176.300 0.035 0.000 0.961 134 R CA 1.164 57.285 56.100 0.035 0.000 1.086 134 R CB -0.268 30.034 30.300 0.003 0.000 1.186 134 R HN 0.527 nan 8.270 nan 0.000 0.537 135 T N -3.301 111.300 114.554 0.077 0.000 2.995 135 T HA -0.047 4.304 4.350 0.001 0.000 0.269 135 T C 1.016 175.641 174.700 -0.124 0.000 1.091 135 T CA 1.090 63.200 62.100 0.016 0.000 1.128 135 T CB -0.069 68.849 68.868 0.084 0.000 0.891 135 T HN 0.352 nan 8.240 nan 0.000 0.492 136 H N -0.219 118.854 119.070 0.005 0.000 2.800 136 H HA 0.424 4.980 4.556 0.001 0.000 0.257 136 H C 0.395 175.726 175.328 0.004 0.000 0.967 136 H CA -0.176 55.877 56.048 0.007 0.000 1.192 136 H CB 0.464 30.234 29.762 0.014 0.000 1.441 136 H HN 0.220 nan 8.280 nan 0.000 0.461 137 N N 1.598 120.367 118.700 0.115 0.000 2.483 137 N HA 0.088 4.828 4.740 0.001 0.000 0.267 137 N C -2.173 173.331 175.510 -0.009 0.000 0.998 137 N CA -1.865 51.213 53.050 0.047 0.000 0.918 137 N CB 2.035 40.557 38.487 0.058 0.000 1.215 137 N HN 0.037 nan 8.380 nan 0.000 0.500 138 P HA -0.083 nan 4.420 nan 0.000 0.230 138 P C 0.365 177.600 177.300 -0.108 0.000 1.158 138 P CA 1.002 64.071 63.100 -0.052 0.000 0.769 138 P CB 0.560 32.237 31.700 -0.038 0.000 0.807 139 Q N -1.289 118.395 119.800 -0.192 0.000 2.365 139 Q HA 0.171 4.512 4.340 0.001 0.000 0.203 139 Q C 1.608 177.223 176.000 -0.643 0.000 0.929 139 Q CA 0.099 55.653 55.803 -0.415 0.000 0.948 139 Q CB -0.140 28.275 28.738 -0.537 0.000 1.043 139 Q HN 0.157 nan 8.270 nan 0.000 0.505 140 M N 0.897 120.316 119.600 -0.301 0.000 2.476 140 M HA -0.098 4.382 4.480 0.001 0.000 0.262 140 M C 1.209 177.494 176.300 -0.025 0.000 1.079 140 M CA 1.061 56.284 55.300 -0.128 0.000 1.104 140 M CB -0.506 32.105 32.600 0.018 0.000 1.409 140 M HN 0.265 nan 8.290 nan 0.000 0.467 141 D N 0.207 120.574 120.400 -0.055 0.000 2.162 141 D HA -0.109 4.532 4.640 0.001 0.000 0.203 141 D C 2.066 178.402 176.300 0.060 0.000 0.967 141 D CA 0.893 54.895 54.000 0.005 0.000 0.840 141 D CB -0.852 39.934 40.800 -0.022 0.000 0.972 141 D HN 0.320 nan 8.370 nan 0.000 0.482 142 L N -0.482 120.747 121.223 0.010 0.000 1.994 142 L HA -0.201 4.140 4.340 0.001 0.000 0.208 142 L C 2.732 179.775 176.870 0.288 0.000 1.071 142 L CA 1.186 56.094 54.840 0.113 0.000 0.745 142 L CB -0.814 41.277 42.059 0.054 0.000 0.892 142 L HN -0.036 nan 8.230 nan 0.000 0.431 143 Y N 0.322 120.715 120.300 0.156 0.000 2.241 143 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 143 Y C 2.965 178.983 175.900 0.197 0.000 1.166 143 Y CA 0.826 59.027 58.100 0.168 0.000 1.203 143 Y CB -1.380 37.163 38.460 0.137 0.000 0.977 143 Y HN 0.164 nan 8.280 nan 0.000 0.529 144 S N -0.603 115.315 115.700 0.363 0.000 2.356 144 S HA -0.177 4.294 4.470 0.001 0.000 0.223 144 S C 2.109 176.993 174.600 0.474 0.000 1.032 144 S CA 1.815 60.243 58.200 0.381 0.000 1.005 144 S CB -0.659 62.726 63.200 0.309 0.000 0.867 144 S HN 0.531 nan 8.310 nan 0.000 0.449 145 T N 2.288 117.103 114.554 0.434 0.000 2.759 145 T HA -0.078 4.272 4.350 0.001 0.000 0.269 145 T C 1.925 176.781 174.700 0.259 0.000 1.042 145 T CA 1.295 63.647 62.100 0.420 0.000 1.140 145 T CB -0.499 68.547 68.868 0.297 0.000 0.864 145 T HN 0.216 nan 8.240 nan 0.000 0.455 146 V N 0.853 120.940 119.914 0.288 0.000 2.407 146 V HA -0.200 3.921 4.120 0.001 0.000 0.248 146 V C 2.837 179.060 176.094 0.215 0.000 1.055 146 V CA 1.205 63.673 62.300 0.282 0.000 1.049 146 V CB -0.949 31.093 31.823 0.364 0.000 0.662 146 V HN 0.596 nan 8.190 nan 0.000 0.455 147 C N 0.365 119.789 119.300 0.206 0.000 2.413 147 C HA -0.113 4.347 4.460 0.001 0.000 0.277 147 C C 3.093 178.111 174.990 0.047 0.000 1.265 147 C CA 0.901 60.006 59.018 0.144 0.000 1.752 147 C CB -1.342 26.502 27.740 0.172 0.000 1.998 147 C HN 0.642 nan 8.230 nan 0.000 0.489 148 A N 0.124 122.911 122.820 -0.054 0.000 1.898 148 A HA -0.067 4.254 4.320 0.001 0.000 0.216 148 A C 2.277 179.788 177.584 -0.122 0.000 1.181 148 A CA 1.998 53.871 52.037 -0.274 0.000 0.620 148 A CB -0.737 17.837 19.000 -0.710 0.000 0.819 148 A HN 0.345 nan 8.150 nan 0.000 0.442 149 V N -0.001 119.885 119.914 -0.047 0.000 2.252 149 V HA -0.338 3.782 4.120 0.001 0.000 0.249 149 V C 2.774 178.923 176.094 0.091 0.000 1.056 149 V CA 2.506 64.773 62.300 -0.055 0.000 1.022 149 V CB -0.880 30.866 31.823 -0.129 0.000 0.641 149 V HN 0.680 nan 8.190 nan 0.000 0.445 150 Q N 0.598 120.516 119.800 0.198 0.000 2.112 150 Q HA -0.216 4.125 4.340 0.001 0.000 0.206 150 Q C 1.993 178.097 176.000 0.173 0.000 0.987 150 Q CA 2.168 58.134 55.803 0.271 0.000 0.858 150 Q CB -0.559 28.295 28.738 0.193 0.000 0.905 150 Q HN 0.650 nan 8.270 nan 0.000 0.420 151 N N -0.230 118.512 118.700 0.071 0.000 2.120 151 N HA -0.147 4.594 4.740 0.001 0.000 0.188 151 N C 1.593 177.120 175.510 0.027 0.000 1.024 151 N CA 1.131 54.197 53.050 0.028 0.000 0.852 151 N CB -0.372 38.099 38.487 -0.027 0.000 1.003 151 N HN 0.355 nan 8.380 nan 0.000 0.424 152 L N -0.846 120.374 121.223 -0.006 0.000 2.093 152 L HA -0.122 4.219 4.340 0.001 0.000 0.208 152 L C 2.188 179.090 176.870 0.053 0.000 1.085 152 L CA 1.073 55.882 54.840 -0.052 0.000 0.755 152 L CB -0.168 41.793 42.059 -0.164 0.000 0.904 152 L HN 0.247 nan 8.230 nan 0.000 0.435 153 W N 0.540 121.807 121.300 -0.055 0.000 2.335 153 W HA -0.206 4.455 4.660 0.001 0.000 0.311 153 W C 2.307 178.824 176.519 -0.004 0.000 1.213 153 W CA 1.619 58.957 57.345 -0.013 0.000 1.274 153 W CB -0.523 28.956 29.460 0.031 0.000 1.148 153 W HN 0.179 nan 8.180 nan 0.000 0.498 154 L N -0.069 121.301 121.223 0.245 0.000 2.109 154 L HA -0.122 4.218 4.340 0.001 0.000 0.207 154 L C 2.664 179.586 176.870 0.087 0.000 1.086 154 L CA 1.266 56.174 54.840 0.113 0.000 0.760 154 L CB -1.282 40.807 42.059 0.050 0.000 0.910 154 L HN -0.151 nan 8.230 nan 0.000 0.437 155 A N 0.248 123.109 122.820 0.067 0.000 1.854 155 A HA -0.101 4.219 4.320 0.001 0.000 0.214 155 A C 2.574 180.183 177.584 0.041 0.000 1.192 155 A CA 1.485 53.544 52.037 0.036 0.000 0.611 155 A CB -0.801 18.199 19.000 0.000 0.000 0.832 155 A HN 0.340 nan 8.150 nan 0.000 0.442 156 A N 0.085 122.928 122.820 0.038 0.000 1.948 156 A HA -0.254 4.067 4.320 0.001 0.000 0.220 156 A C 2.169 179.799 177.584 0.076 0.000 1.177 156 A CA 2.499 54.552 52.037 0.027 0.000 0.636 156 A CB -0.506 18.494 19.000 0.001 0.000 0.815 156 A HN 0.531 nan 8.150 nan 0.000 0.449 157 R N 0.223 120.796 120.500 0.121 0.000 2.080 157 R HA -0.044 4.296 4.340 0.001 0.000 0.236 157 R C 2.119 178.472 176.300 0.088 0.000 1.137 157 R CA 2.167 58.339 56.100 0.119 0.000 0.943 157 R CB -1.004 29.369 30.300 0.121 0.000 0.846 157 R HN 0.375 nan 8.270 nan 0.000 0.431 158 A N 0.708 123.572 122.820 0.072 0.000 2.070 158 A HA -0.094 4.226 4.320 0.001 0.000 0.220 158 A C 1.396 179.020 177.584 0.066 0.000 1.159 158 A CA 1.577 53.650 52.037 0.061 0.000 0.656 158 A CB -0.357 18.674 19.000 0.051 0.000 0.800 158 A HN 0.464 nan 8.150 nan 0.000 0.453 159 E N -0.933 119.311 120.200 0.074 0.000 2.437 159 E HA 0.200 4.551 4.350 0.001 0.000 0.189 159 E C 1.071 177.764 176.600 0.154 0.000 1.054 159 E CA 0.475 56.932 56.400 0.096 0.000 0.874 159 E CB -0.307 29.436 29.700 0.072 0.000 1.011 159 E HN 0.726 nan 8.360 nan 0.000 0.474 160 G N 1.285 110.167 108.800 0.136 0.000 2.179 160 G HA2 -0.288 3.672 3.960 0.001 0.000 0.257 160 G HA3 -0.288 3.672 3.960 0.001 0.000 0.257 160 G C 0.323 175.365 174.900 0.236 0.000 1.010 160 G CA 0.491 45.695 45.100 0.174 0.000 0.736 160 G HN 0.200 nan 8.290 nan 0.000 0.513 161 V N 0.427 120.424 119.914 0.138 0.000 2.398 161 V HA 0.742 4.862 4.120 0.001 0.000 0.286 161 V C 1.041 177.182 176.094 0.079 0.000 1.026 161 V CA -0.062 62.259 62.300 0.034 0.000 0.868 161 V CB 1.646 33.392 31.823 -0.128 0.000 0.982 161 V HN 0.653 nan 8.190 nan 0.000 0.443 162 G N 3.548 112.421 108.800 0.120 0.000 2.400 162 G HA2 0.592 4.553 3.960 0.001 0.000 0.301 162 G HA3 0.592 4.553 3.960 0.001 0.000 0.301 162 G C -0.951 174.088 174.900 0.232 0.000 1.154 162 G CA -0.302 44.902 45.100 0.172 0.000 0.852 162 G HN 0.576 nan 8.290 nan 0.000 0.511 163 V N 0.400 120.424 119.914 0.182 0.000 2.789 163 V HA 0.890 5.011 4.120 0.001 0.000 0.311 163 V C 0.419 176.524 176.094 0.018 0.000 1.073 163 V CA -0.462 61.825 62.300 -0.021 0.000 0.921 163 V CB 2.103 33.665 31.823 -0.435 0.000 1.009 163 V HN 1.121 nan 8.190 nan 0.000 0.426 164 G N 1.685 110.496 108.800 0.017 0.000 2.662 164 G HA2 0.515 4.476 3.960 0.001 0.000 0.302 164 G HA3 0.515 4.476 3.960 0.001 0.000 0.302 164 G C -1.941 172.996 174.900 0.062 0.000 1.389 164 G CA -0.437 44.746 45.100 0.138 0.000 0.998 164 G HN 0.581 nan 8.290 nan 0.000 0.502 165 W N 3.450 124.700 121.300 -0.084 0.000 2.338 165 W HA 0.588 5.249 4.660 0.001 0.000 0.307 165 W C -1.115 175.472 176.519 0.113 0.000 1.167 165 W CA -1.016 56.316 57.345 -0.022 0.000 1.208 165 W CB 1.646 31.116 29.460 0.017 0.000 1.228 165 W HN 0.259 nan 8.180 nan 0.000 0.499 166 V N 6.284 126.600 119.914 0.671 0.000 2.349 166 V HA 0.132 4.253 4.120 0.001 0.000 0.284 166 V C 0.602 176.878 176.094 0.303 0.000 1.014 166 V CA -0.387 62.177 62.300 0.439 0.000 0.826 166 V CB 0.998 33.075 31.823 0.423 0.000 1.009 166 V HN 0.599 nan 8.190 nan 0.000 0.431 167 S N 3.607 119.305 115.700 -0.003 0.000 2.650 167 S HA 0.403 4.873 4.470 0.001 0.000 0.240 167 S C 0.217 174.413 174.600 -0.674 0.000 1.007 167 S CA -0.169 57.835 58.200 -0.326 0.000 0.984 167 S CB -0.115 63.013 63.200 -0.120 0.000 0.910 167 S HN 0.544 nan 8.310 nan 0.000 0.509 168 I N 3.907 124.127 120.570 -0.584 0.000 2.256 168 I HA 0.479 4.649 4.170 0.001 0.000 0.294 168 I C -0.836 175.052 176.117 -0.382 0.000 1.127 168 I CA -0.533 60.544 61.300 -0.371 0.000 1.247 168 I CB -0.367 37.600 38.000 -0.055 0.000 1.460 168 I HN 0.374 nan 8.210 nan 0.000 0.511 169 F N 2.879 122.786 119.950 -0.073 0.000 2.985 169 F HA 0.298 4.826 4.527 0.001 0.000 0.332 169 F C -0.945 174.752 175.800 -0.171 0.000 1.126 169 F CA -1.338 56.574 58.000 -0.147 0.000 0.884 169 F CB 0.356 39.330 39.000 -0.043 0.000 1.361 169 F HN 0.059 nan 8.300 nan 0.000 0.450 170 H N 2.098 121.344 119.070 0.294 0.000 2.944 170 H HA 0.156 4.712 4.556 0.001 0.000 0.278 170 H C 1.072 176.520 175.328 0.201 0.000 1.083 170 H CA 0.818 56.972 56.048 0.176 0.000 1.479 170 H CB 1.584 31.389 29.762 0.072 0.000 1.486 170 H HN 0.977 nan 8.280 nan 0.000 0.493 171 E N 2.931 123.325 120.200 0.323 0.000 2.086 171 E HA -0.255 4.095 4.350 0.001 0.000 0.200 171 E C 1.872 178.551 176.600 0.133 0.000 1.012 171 E CA 2.024 58.574 56.400 0.251 0.000 0.812 171 E CB 0.261 30.093 29.700 0.219 0.000 0.743 171 E HN 0.679 nan 8.360 nan 0.000 0.453 172 S N 0.258 116.031 115.700 0.122 0.000 2.392 172 S HA -0.275 4.195 4.470 0.001 0.000 0.232 172 S C 1.809 176.427 174.600 0.030 0.000 1.041 172 S CA 1.757 59.995 58.200 0.062 0.000 1.026 172 S CB -0.491 62.737 63.200 0.046 0.000 0.845 172 S HN 0.391 nan 8.310 nan 0.000 0.465 173 E N 0.340 120.564 120.200 0.040 0.000 2.152 173 E HA -0.006 4.345 4.350 0.001 0.000 0.192 173 E C 1.945 178.501 176.600 -0.074 0.000 0.983 173 E CA 1.036 57.429 56.400 -0.011 0.000 0.818 173 E CB -0.116 29.593 29.700 0.015 0.000 0.758 173 E HN 0.518 nan 8.360 nan 0.000 0.467 174 I N 1.138 121.639 120.570 -0.116 0.000 2.406 174 I HA -0.167 4.004 4.170 0.001 0.000 0.249 174 I C 1.930 178.012 176.117 -0.058 0.000 1.122 174 I CA 1.169 62.356 61.300 -0.188 0.000 1.431 174 I CB -0.682 37.114 38.000 -0.339 0.000 1.087 174 I HN 0.036 nan 8.210 nan 0.000 0.424 175 K N 1.226 121.618 120.400 -0.014 0.000 2.148 175 K HA -0.062 4.259 4.320 0.001 0.000 0.204 175 K C 2.201 178.797 176.600 -0.006 0.000 1.050 175 K CA 1.370 57.659 56.287 0.003 0.000 0.942 175 K CB -0.109 32.397 32.500 0.011 0.000 0.724 175 K HN 0.252 nan 8.250 nan 0.000 0.446 176 A N 1.528 124.340 122.820 -0.014 0.000 1.930 176 A HA -0.106 4.215 4.320 0.001 0.000 0.217 176 A C 2.099 179.674 177.584 -0.014 0.000 1.175 176 A CA 1.111 53.140 52.037 -0.014 0.000 0.627 176 A CB -0.476 18.513 19.000 -0.017 0.000 0.815 176 A HN 0.149 nan 8.150 nan 0.000 0.443 177 I N -0.622 119.934 120.570 -0.023 0.000 2.252 177 I HA -0.190 3.980 4.170 0.001 0.000 0.245 177 I C 1.803 177.924 176.117 0.007 0.000 1.102 177 I CA 1.113 62.403 61.300 -0.017 0.000 1.385 177 I CB -0.182 37.793 38.000 -0.042 0.000 1.064 177 I HN 0.226 nan 8.210 nan 0.000 0.414 178 L N 0.324 121.558 121.223 0.018 0.000 2.607 178 L HA 0.274 4.614 4.340 0.001 0.000 0.228 178 L C 1.186 178.064 176.870 0.013 0.000 1.123 178 L CA 0.205 55.064 54.840 0.032 0.000 0.890 178 L CB -0.183 41.915 42.059 0.065 0.000 1.103 178 L HN 0.440 nan 8.230 nan 0.000 0.468 179 G N 1.720 110.522 108.800 0.003 0.000 2.272 179 G HA2 -0.278 3.682 3.960 0.001 0.000 0.280 179 G HA3 -0.278 3.682 3.960 0.001 0.000 0.280 179 G C 0.032 174.923 174.900 -0.015 0.000 1.067 179 G CA -0.155 44.943 45.100 -0.005 0.000 0.902 179 G HN 0.304 nan 8.290 nan 0.000 0.500 180 I N 0.946 121.504 120.570 -0.020 0.000 2.371 180 I HA 0.225 4.396 4.170 0.001 0.000 0.290 180 I C -1.327 174.747 176.117 -0.071 0.000 1.028 180 I CA -2.210 59.062 61.300 -0.047 0.000 1.345 180 I CB 1.053 39.033 38.000 -0.032 0.000 1.407 180 I HN -0.028 nan 8.210 nan 0.000 0.501 181 P HA -0.004 nan 4.420 nan 0.000 0.270 181 P C 0.018 177.228 177.300 -0.150 0.000 1.227 181 P CA -0.136 62.875 63.100 -0.149 0.000 0.788 181 P CB 0.547 32.075 31.700 -0.286 0.000 0.926 182 D N -0.144 120.221 120.400 -0.060 0.000 2.178 182 D HA -0.154 4.487 4.640 0.001 0.000 0.202 182 D C 1.396 177.692 176.300 -0.005 0.000 0.974 182 D CA 1.566 55.557 54.000 -0.014 0.000 0.841 182 D CB -0.680 40.138 40.800 0.030 0.000 0.953 182 D HN 0.673 nan 8.370 nan 0.000 0.478 183 H N -0.646 118.425 119.070 0.001 0.000 2.547 183 H HA 0.290 4.847 4.556 0.001 0.000 0.266 183 H C -0.070 175.255 175.328 -0.005 0.000 0.988 183 H CA -0.096 55.949 56.048 -0.004 0.000 1.147 183 H CB -0.095 29.659 29.762 -0.012 0.000 1.365 183 H HN -0.163 nan 8.280 nan 0.000 0.589 184 V N 0.838 120.554 119.914 -0.330 0.000 2.495 184 V HA 0.244 4.365 4.120 0.001 0.000 0.298 184 V C -0.166 175.879 176.094 -0.081 0.000 1.031 184 V CA -1.010 61.161 62.300 -0.214 0.000 0.871 184 V CB 1.940 33.575 31.823 -0.312 0.000 0.988 184 V HN 0.483 nan 8.190 nan 0.000 0.432 185 E N 3.536 123.727 120.200 -0.014 0.000 2.207 185 E HA 0.586 4.937 4.350 0.001 0.000 0.270 185 E C -1.143 175.496 176.600 0.064 0.000 0.927 185 E CA -0.807 55.614 56.400 0.036 0.000 0.799 185 E CB 1.842 31.578 29.700 0.059 0.000 1.172 185 E HN 0.616 nan 8.360 nan 0.000 0.404 186 I N 4.324 124.959 120.570 0.108 0.000 2.395 186 I HA 0.051 4.222 4.170 0.001 0.000 0.289 186 I C 0.804 177.040 176.117 0.198 0.000 1.023 186 I CA -0.120 61.271 61.300 0.152 0.000 1.350 186 I CB 1.545 39.674 38.000 0.216 0.000 1.409 186 I HN 0.487 nan 8.210 nan 0.000 0.507 187 V N 6.384 126.406 119.914 0.180 0.000 3.212 187 V HA 0.461 4.582 4.120 0.001 0.000 0.244 187 V C 0.515 176.782 176.094 0.288 0.000 1.151 187 V CA 0.892 63.335 62.300 0.239 0.000 1.119 187 V CB 0.771 32.706 31.823 0.187 0.000 0.838 187 V HN 0.834 nan 8.190 nan 0.000 0.470 188 A N -0.988 121.880 122.820 0.080 0.000 2.594 188 A HA 0.507 4.827 4.320 0.001 0.000 0.296 188 A C -2.015 175.513 177.584 -0.093 0.000 1.061 188 A CA -0.363 51.566 52.037 -0.181 0.000 0.689 188 A CB 0.840 19.082 19.000 -1.264 0.000 1.280 188 A HN 0.343 nan 8.150 nan 0.000 0.406 189 W N 4.596 125.840 121.300 -0.094 0.000 2.361 189 W HA 0.625 5.285 4.660 0.001 0.000 0.314 189 W C -2.159 174.270 176.519 -0.149 0.000 1.041 189 W CA -0.579 56.770 57.345 0.005 0.000 1.241 189 W CB 1.058 30.703 29.460 0.307 0.000 1.279 189 W HN 0.617 nan 8.180 nan 0.000 0.436 190 L N 6.837 127.693 121.223 -0.612 0.000 2.307 190 L HA 0.416 4.756 4.340 0.001 0.000 0.284 190 L C -0.236 176.360 176.870 -0.457 0.000 1.023 190 L CA -0.690 53.862 54.840 -0.479 0.000 0.810 190 L CB 1.615 43.345 42.059 -0.548 0.000 1.231 190 L HN 0.212 nan 8.230 nan 0.000 0.423 191 C N 4.396 123.573 119.300 -0.205 0.000 2.295 191 C HA 0.723 5.183 4.460 0.001 0.000 0.331 191 C C -0.002 174.764 174.990 -0.374 0.000 1.280 191 C CA -0.537 58.308 59.018 -0.288 0.000 1.746 191 C CB 0.501 28.135 27.740 -0.176 0.000 2.328 191 C HN 0.468 nan 8.230 nan 0.000 0.521 192 L N 3.124 124.048 121.223 -0.498 0.000 2.370 192 L HA 0.966 5.306 4.340 0.001 0.000 0.266 192 L C 0.337 176.975 176.870 -0.387 0.000 1.002 192 L CA 0.080 54.725 54.840 -0.325 0.000 0.818 192 L CB 1.644 43.522 42.059 -0.302 0.000 1.325 192 L HN 0.912 nan 8.230 nan 0.000 0.418 193 G N 0.667 109.412 108.800 -0.092 0.000 2.498 193 G HA2 0.446 4.406 3.960 0.001 0.000 0.301 193 G HA3 0.446 4.406 3.960 0.001 0.000 0.301 193 G C -1.273 173.694 174.900 0.112 0.000 1.577 193 G CA -0.756 44.330 45.100 -0.024 0.000 0.868 193 G HN 0.154 nan 8.290 nan 0.000 0.599 194 F N 0.065 120.084 119.950 0.115 0.000 2.628 194 F HA 0.390 4.917 4.527 0.001 0.000 0.346 194 F C 1.273 177.130 175.800 0.094 0.000 1.188 194 F CA 0.620 58.671 58.000 0.084 0.000 1.376 194 F CB 0.943 39.969 39.000 0.044 0.000 1.104 194 F HN 0.490 nan 8.300 nan 0.000 0.616 195 V N -1.307 118.767 119.914 0.268 0.000 2.777 195 V HA 0.413 4.534 4.120 0.001 0.000 0.306 195 V C -0.796 175.349 176.094 0.086 0.000 1.112 195 V CA -0.908 61.467 62.300 0.124 0.000 0.917 195 V CB 2.033 33.885 31.823 0.048 0.000 1.018 195 V HN 0.706 nan 8.190 nan 0.000 0.426 196 D N 2.887 123.309 120.400 0.037 0.000 2.395 196 D HA 0.203 4.844 4.640 0.001 0.000 0.213 196 D C 0.446 176.737 176.300 -0.016 0.000 1.110 196 D CA 0.241 54.247 54.000 0.010 0.000 0.835 196 D CB 0.627 41.424 40.800 -0.004 0.000 0.965 196 D HN 0.846 nan 8.370 nan 0.000 0.505 197 R N -0.341 120.139 120.500 -0.034 0.000 2.536 197 R HA 0.578 4.919 4.340 0.001 0.000 0.269 197 R C -1.522 174.712 176.300 -0.111 0.000 1.113 197 R CA -0.666 55.389 56.100 -0.075 0.000 0.948 197 R CB 0.999 31.239 30.300 -0.099 0.000 1.237 197 R HN -0.173 nan 8.270 nan 0.000 0.441 198 L N 1.518 122.673 121.223 -0.113 0.000 2.277 198 L HA 0.579 4.920 4.340 0.001 0.000 0.254 198 L C -0.886 175.887 176.870 -0.162 0.000 1.044 198 L CA -1.473 53.301 54.840 -0.110 0.000 0.842 198 L CB 1.758 43.818 42.059 0.002 0.000 1.422 198 L HN 0.489 nan 8.230 nan 0.000 0.422 199 Y N 0.128 120.424 120.300 -0.006 0.000 2.301 199 Y HA 0.139 4.690 4.550 0.001 0.000 0.325 199 Y C 1.131 177.030 175.900 -0.001 0.000 1.203 199 Y CA 0.008 58.105 58.100 -0.005 0.000 1.255 199 Y CB 1.087 39.544 38.460 -0.005 0.000 1.232 199 Y HN 0.489 nan 8.280 nan 0.000 0.501 200 Q N 1.101 121.000 119.800 0.166 0.000 2.331 200 Q HA -0.012 4.328 4.340 0.001 0.000 0.203 200 Q C -0.264 175.783 176.000 0.079 0.000 0.944 200 Q CA 0.730 56.587 55.803 0.090 0.000 0.892 200 Q CB 0.379 29.153 28.738 0.061 0.000 0.983 200 Q HN 0.742 nan 8.270 nan 0.000 0.482 201 E N 0.142 120.400 120.200 0.097 0.000 2.410 201 E HA 0.458 4.808 4.350 0.001 0.000 0.269 201 E C -2.837 173.771 176.600 0.014 0.000 0.937 201 E CA -2.792 53.633 56.400 0.041 0.000 0.793 201 E CB 1.244 30.957 29.700 0.023 0.000 1.314 201 E HN -0.291 nan 8.360 nan 0.000 0.447 202 P HA -0.035 nan 4.420 nan 0.000 0.263 202 P C 0.106 177.317 177.300 -0.147 0.000 1.195 202 P CA 0.320 63.385 63.100 -0.058 0.000 0.762 202 P CB 0.644 32.322 31.700 -0.036 0.000 0.799 203 E N 2.840 122.876 120.200 -0.273 0.000 2.097 203 E HA -0.201 4.149 4.350 0.001 0.000 0.196 203 E C 1.365 177.809 176.600 -0.261 0.000 1.000 203 E CA 1.164 57.258 56.400 -0.510 0.000 0.804 203 E CB -0.220 29.142 29.700 -0.562 0.000 0.740 203 E HN 0.440 nan 8.360 nan 0.000 0.454 204 L N -0.155 120.989 121.223 -0.132 0.000 2.353 204 L HA -0.151 4.190 4.340 0.001 0.000 0.220 204 L C 2.305 179.203 176.870 0.048 0.000 1.133 204 L CA 0.660 55.491 54.840 -0.016 0.000 0.798 204 L CB -0.302 41.781 42.059 0.040 0.000 0.922 204 L HN 0.218 nan 8.230 nan 0.000 0.445 205 A N -0.260 122.552 122.820 -0.014 0.000 1.887 205 A HA 0.118 4.439 4.320 0.001 0.000 0.212 205 A C 2.485 180.059 177.584 -0.016 0.000 1.198 205 A CA 0.917 52.953 52.037 -0.001 0.000 0.628 205 A CB -0.419 18.574 19.000 -0.012 0.000 0.847 205 A HN 0.295 nan 8.150 nan 0.000 0.449 206 A N -0.092 122.694 122.820 -0.057 0.000 2.070 206 A HA -0.082 4.238 4.320 0.001 0.000 0.220 206 A C 1.850 179.418 177.584 -0.028 0.000 1.159 206 A CA 1.544 53.555 52.037 -0.043 0.000 0.656 206 A CB -0.323 18.638 19.000 -0.065 0.000 0.800 206 A HN 0.469 nan 8.150 nan 0.000 0.453 207 K N -1.270 119.108 120.400 -0.036 0.000 2.387 207 K HA 0.256 4.577 4.320 0.001 0.000 0.198 207 K C 0.796 177.424 176.600 0.048 0.000 1.022 207 K CA 0.388 56.674 56.287 -0.001 0.000 1.128 207 K CB 0.079 32.562 32.500 -0.027 0.000 0.853 207 K HN 0.577 nan 8.250 nan 0.000 0.523 208 G N 1.341 110.168 108.800 0.046 0.000 2.198 208 G HA2 -0.227 3.733 3.960 0.001 0.000 0.257 208 G HA3 -0.227 3.733 3.960 0.001 0.000 0.257 208 G C 0.224 175.170 174.900 0.075 0.000 1.042 208 G CA 0.254 45.379 45.100 0.042 0.000 0.791 208 G HN 0.574 nan 8.290 nan 0.000 0.502 209 W N -0.032 121.231 121.300 -0.062 0.000 2.574 209 W HA 0.359 5.020 4.660 0.001 0.000 0.282 209 W C 0.764 177.256 176.519 -0.045 0.000 1.197 209 W CA 1.010 58.317 57.345 -0.063 0.000 1.376 209 W CB 0.427 29.842 29.460 -0.075 0.000 1.091 209 W HN 0.213 nan 8.180 nan 0.000 0.569 210 R N 1.179 121.710 120.500 0.051 0.000 2.579 210 R HA 0.113 4.453 4.340 0.001 0.000 0.260 210 R C -0.572 175.736 176.300 0.013 0.000 1.103 210 R CA -0.575 55.511 56.100 -0.023 0.000 0.942 210 R CB 2.045 32.374 30.300 0.048 0.000 1.251 210 R HN -0.138 nan 8.270 nan 0.000 0.450 211 Q N 1.489 121.278 119.800 -0.019 0.000 2.180 211 Q HA 0.337 4.677 4.340 0.001 0.000 0.241 211 Q C -0.350 175.642 176.000 -0.013 0.000 0.970 211 Q CA -0.804 54.990 55.803 -0.014 0.000 0.919 211 Q CB 1.050 29.774 28.738 -0.025 0.000 1.222 211 Q HN 0.351 nan 8.270 nan 0.000 0.482 212 R N 0.604 121.095 120.500 -0.016 0.000 2.401 212 R HA 0.213 4.553 4.340 0.001 0.000 0.299 212 R C -0.433 175.851 176.300 -0.027 0.000 1.064 212 R CA 0.101 56.189 56.100 -0.020 0.000 1.000 212 R CB -0.228 30.058 30.300 -0.023 0.000 0.973 212 R HN 0.470 nan 8.270 nan 0.000 0.438 213 L N 6.531 127.737 121.223 -0.029 0.000 2.452 213 L HA 0.347 4.688 4.340 0.001 0.000 0.267 213 L C -1.646 175.196 176.870 -0.046 0.000 1.188 213 L CA -2.037 52.782 54.840 -0.036 0.000 0.821 213 L CB 0.574 42.611 42.059 -0.037 0.000 1.102 213 L HN 0.577 nan 8.230 nan 0.000 0.470 214 P HA 0.062 nan 4.420 nan 0.000 0.282 214 P C 0.332 177.585 177.300 -0.079 0.000 1.274 214 P CA -0.471 62.594 63.100 -0.058 0.000 0.770 214 P CB 0.988 32.655 31.700 -0.055 0.000 0.867 215 L N 4.675 125.851 121.223 -0.078 0.000 2.127 215 L HA -0.215 4.126 4.340 0.001 0.000 0.211 215 L C 2.026 178.817 176.870 -0.131 0.000 1.089 215 L CA 1.860 56.641 54.840 -0.098 0.000 0.757 215 L CB -0.945 41.066 42.059 -0.081 0.000 0.899 215 L HN 0.435 nan 8.230 nan 0.000 0.434 216 E N -1.371 118.762 120.200 -0.113 0.000 2.209 216 E HA -0.265 4.086 4.350 0.001 0.000 0.196 216 E C 1.241 177.736 176.600 -0.174 0.000 0.993 216 E CA 1.576 57.900 56.400 -0.127 0.000 0.819 216 E CB -0.642 29.006 29.700 -0.088 0.000 0.745 216 E HN 0.525 nan 8.360 nan 0.000 0.477 217 D N 0.996 121.297 120.400 -0.166 0.000 2.224 217 D HA -0.003 4.638 4.640 0.001 0.000 0.205 217 D C 2.004 178.090 176.300 -0.357 0.000 0.965 217 D CA 0.670 54.555 54.000 -0.191 0.000 0.852 217 D CB 0.008 40.737 40.800 -0.117 0.000 0.947 217 D HN 0.304 nan 8.370 nan 0.000 0.494 218 L N 0.080 121.079 121.223 -0.374 0.000 2.567 218 L HA 0.132 4.473 4.340 0.001 0.000 0.225 218 L C 0.340 176.765 176.870 -0.742 0.000 1.119 218 L CA 0.026 54.562 54.840 -0.506 0.000 0.871 218 L CB 0.384 42.283 42.059 -0.266 0.000 1.036 218 L HN -0.234 nan 8.230 nan 0.000 0.459 219 V N 0.590 120.117 119.914 -0.645 0.000 2.407 219 V HA 0.339 4.460 4.120 0.001 0.000 0.278 219 V C -0.276 175.449 176.094 -0.614 0.000 1.037 219 V CA -0.276 61.710 62.300 -0.524 0.000 0.900 219 V CB 1.217 32.889 31.823 -0.252 0.000 0.983 219 V HN -0.084 nan 8.190 nan 0.000 0.459 220 F N 1.798 121.654 119.950 -0.155 0.000 2.575 220 F HA 0.626 5.154 4.527 0.001 0.000 0.330 220 F C 0.389 176.143 175.800 -0.077 0.000 1.056 220 F CA -1.275 56.633 58.000 -0.153 0.000 0.964 220 F CB 1.514 40.379 39.000 -0.225 0.000 1.258 220 F HN 0.306 nan 8.300 nan 0.000 0.484 221 E N 1.388 121.690 120.200 0.171 0.000 2.155 221 E HA 0.252 4.603 4.350 0.001 0.000 0.264 221 E C 0.021 176.663 176.600 0.071 0.000 0.886 221 E CA -0.134 56.317 56.400 0.086 0.000 0.752 221 E CB 1.615 31.346 29.700 0.052 0.000 1.133 221 E HN 0.566 nan 8.360 nan 0.000 0.414 222 E N 0.588 120.829 120.200 0.068 0.000 5.235 222 E HA -0.239 4.112 4.350 0.001 0.000 0.181 222 E C 0.522 177.160 176.600 0.063 0.000 1.139 222 E CA 2.070 58.504 56.400 0.057 0.000 1.955 222 E CB -1.071 28.650 29.700 0.036 0.000 1.828 222 E HN 0.676 nan 8.360 nan 0.000 0.385 223 G N -1.275 107.555 108.800 0.050 0.000 2.660 223 G HA2 0.405 4.366 3.960 0.001 0.000 0.294 223 G HA3 0.405 4.366 3.960 0.001 0.000 0.294 223 G C -1.343 173.512 174.900 -0.076 0.000 1.369 223 G CA -0.175 44.945 45.100 0.034 0.000 0.912 223 G HN 0.096 nan 8.290 nan 0.000 0.479 224 W N 1.097 122.233 121.300 -0.274 0.000 2.295 224 W HA 0.363 5.023 4.660 0.001 0.000 0.335 224 W C 1.156 177.158 176.519 -0.862 0.000 1.351 224 W CA 2.057 59.008 57.345 -0.656 0.000 1.273 224 W CB 0.552 29.806 29.460 -0.343 0.000 1.214 224 W HN 1.546 nan 8.180 nan 0.000 0.563 225 G N 2.999 110.494 108.800 -2.175 0.000 2.284 225 G HA2 -0.304 3.656 3.960 0.001 0.000 0.247 225 G HA3 -0.304 3.656 3.960 0.001 0.000 0.247 225 G C -0.265 174.359 174.900 -0.459 0.000 1.012 225 G CA 0.204 44.691 45.100 -1.022 0.000 0.618 225 G HN 0.557 nan 8.290 nan 0.000 0.521 226 V N 3.262 122.962 119.914 -0.357 0.000 2.461 226 V HA 0.594 4.714 4.120 0.001 0.000 0.275 226 V C 0.980 177.114 176.094 0.067 0.000 1.047 226 V CA -0.674 61.576 62.300 -0.084 0.000 0.955 226 V CB 1.399 33.190 31.823 -0.054 0.000 0.988 226 V HN 0.365 nan 8.190 nan 0.000 0.471 227 R N 0.000 120.544 120.500 0.074 0.000 2.786 227 R HA 0.000 4.341 4.340 0.001 0.000 0.208 227 R CA 0.000 56.150 56.100 0.084 0.000 0.921 227 R CB 0.000 30.329 30.300 0.048 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535