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 1is1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINEIKKDAQ ERMDKSVEAL KNNLSKVRTG RAHPSLLSGI SVEYYGAATP DATA SEQUENCE LNQVANVVAE DARTLAITVF DKELTQKVEK AIMMSDLGLN PMSAGTIIRV DATA SEQUENCE PLPPLTEERR KDLVKIVRGE AEGGRVAVRN IRRDANNDLK ALLKDKEISE DATA SEQUENCE DEDRKAQEEI QKLTDVAVKK IDEVLAAKEK ELMEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 1.120 121.690 120.570 -0.000 0.000 2.163 2 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 2 I C 1.785 177.902 176.117 -0.000 0.000 1.085 2 I CA 2.027 63.327 61.300 -0.000 0.000 1.347 2 I CB -0.434 37.566 38.000 -0.000 0.000 1.044 2 I HN 0.523 nan 8.210 nan 0.000 0.408 3 N N 0.245 118.945 118.700 -0.000 0.000 2.149 3 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 3 N C 1.694 177.204 175.510 -0.000 0.000 1.019 3 N CA 1.110 54.160 53.050 -0.000 0.000 0.857 3 N CB -0.029 38.458 38.487 -0.000 0.000 0.997 3 N HN 0.311 nan 8.380 nan 0.000 0.426 4 E N 0.988 121.188 120.200 -0.000 0.000 2.077 4 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 4 E C 1.867 178.466 176.600 -0.000 0.000 0.989 4 E CA 0.660 57.060 56.400 -0.000 0.000 0.800 4 E CB -0.116 29.584 29.700 -0.000 0.000 0.746 4 E HN 0.387 nan 8.360 nan 0.000 0.452 5 I N 0.537 121.107 120.570 -0.000 0.000 2.226 5 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 5 I C 2.071 178.188 176.117 -0.000 0.000 1.100 5 I CA 1.212 62.512 61.300 -0.000 0.000 1.374 5 I CB -0.140 37.860 38.000 -0.000 0.000 1.057 5 I HN 0.035 nan 8.210 nan 0.000 0.413 6 K N 0.695 121.095 120.400 -0.000 0.000 2.057 6 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 6 K C 2.186 178.786 176.600 -0.000 0.000 1.050 6 K CA 1.304 57.590 56.287 -0.000 0.000 0.935 6 K CB -0.084 32.415 32.500 -0.000 0.000 0.715 6 K HN 0.125 nan 8.250 nan 0.000 0.439 7 K N 0.928 121.327 120.400 -0.000 0.000 2.025 7 K HA -0.212 4.107 4.320 -0.000 0.000 0.207 7 K C 1.762 178.361 176.600 -0.001 0.000 1.049 7 K CA 2.078 58.365 56.287 -0.000 0.000 0.933 7 K CB -0.127 32.372 32.500 -0.000 0.000 0.714 7 K HN 0.061 nan 8.250 nan 0.000 0.438 8 D N 0.022 120.421 120.400 -0.000 0.000 2.092 8 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 8 D C 1.718 178.017 176.300 -0.001 0.000 0.994 8 D CA 1.871 55.871 54.000 -0.001 0.000 0.828 8 D CB -0.122 40.678 40.800 -0.000 0.000 0.963 8 D HN 0.315 nan 8.370 nan 0.000 0.450 9 A N 0.190 123.009 122.820 -0.001 0.000 1.908 9 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 9 A C 2.218 179.801 177.584 -0.001 0.000 1.181 9 A CA 1.943 53.980 52.037 -0.001 0.000 0.627 9 A CB -0.899 18.100 19.000 -0.001 0.000 0.818 9 A HN 0.429 nan 8.150 nan 0.000 0.445 10 Q N -0.205 119.595 119.800 -0.001 0.000 2.084 10 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 10 Q C 1.894 177.894 176.000 -0.001 0.000 0.978 10 Q CA 1.950 57.753 55.803 -0.001 0.000 0.844 10 Q CB -0.194 28.543 28.738 -0.001 0.000 0.898 10 Q HN 0.817 nan 8.270 nan 0.000 0.426 11 E N -0.080 120.119 120.200 -0.001 0.000 2.077 11 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 11 E C 2.184 178.783 176.600 -0.001 0.000 0.989 11 E CA 0.691 57.090 56.400 -0.001 0.000 0.800 11 E CB -0.060 29.640 29.700 -0.001 0.000 0.746 11 E HN 0.297 nan 8.360 nan 0.000 0.452 12 R N 0.390 120.889 120.500 -0.001 0.000 2.081 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 12 R C 2.321 178.620 176.300 -0.002 0.000 1.131 12 R CA 1.171 57.271 56.100 -0.001 0.000 0.960 12 R CB -0.365 29.934 30.300 -0.001 0.000 0.856 12 R HN 0.288 nan 8.270 nan 0.000 0.436 13 M N 0.600 120.199 119.600 -0.002 0.000 2.156 13 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 13 M C 1.489 177.787 176.300 -0.003 0.000 1.067 13 M CA 1.378 56.677 55.300 -0.002 0.000 1.131 13 M CB -0.330 32.269 32.600 -0.002 0.000 1.368 13 M HN -0.048 nan 8.290 nan 0.000 0.416 14 D N 1.316 121.714 120.400 -0.003 0.000 2.123 14 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 14 D C 1.939 178.236 176.300 -0.003 0.000 0.992 14 D CA 1.394 55.393 54.000 -0.003 0.000 0.833 14 D CB -0.296 40.502 40.800 -0.002 0.000 0.954 14 D HN 0.496 nan 8.370 nan 0.000 0.455 15 K N 0.238 120.636 120.400 -0.003 0.000 2.155 15 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 15 K C 2.073 178.670 176.600 -0.004 0.000 1.052 15 K CA 0.867 57.152 56.287 -0.003 0.000 0.948 15 K CB -0.191 32.308 32.500 -0.002 0.000 0.728 15 K HN -0.145 nan 8.250 nan 0.000 0.448 16 S N 1.300 116.998 115.700 -0.004 0.000 2.383 16 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 16 S C 2.097 176.694 174.600 -0.006 0.000 1.026 16 S CA 1.127 59.325 58.200 -0.004 0.000 0.981 16 S CB -0.221 62.977 63.200 -0.004 0.000 0.818 16 S HN 0.146 nan 8.310 nan 0.000 0.472 17 V N 2.127 122.038 119.914 -0.006 0.000 2.261 17 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 17 V C 2.522 178.610 176.094 -0.009 0.000 1.047 17 V CA 1.514 63.810 62.300 -0.007 0.000 1.015 17 V CB -0.579 31.240 31.823 -0.007 0.000 0.642 17 V HN 0.366 nan 8.190 nan 0.000 0.446 18 E N 0.441 120.636 120.200 -0.008 0.000 2.085 18 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 18 E C 2.357 178.951 176.600 -0.010 0.000 0.994 18 E CA 1.559 57.954 56.400 -0.009 0.000 0.801 18 E CB -0.650 29.046 29.700 -0.007 0.000 0.743 18 E HN 0.574 nan 8.360 nan 0.000 0.453 19 A N 1.329 124.144 122.820 -0.008 0.000 1.908 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 19 A C 2.269 179.846 177.584 -0.011 0.000 1.181 19 A CA 1.536 53.568 52.037 -0.008 0.000 0.627 19 A CB -0.652 18.345 19.000 -0.006 0.000 0.818 19 A HN 0.266 nan 8.150 nan 0.000 0.445 20 L N -0.070 121.146 121.223 -0.012 0.000 2.017 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 20 L C 2.217 179.075 176.870 -0.019 0.000 1.073 20 L CA 2.391 57.222 54.840 -0.014 0.000 0.745 20 L CB -0.611 41.440 42.059 -0.013 0.000 0.894 20 L HN 0.352 nan 8.230 nan 0.000 0.432 21 K N -0.385 120.002 120.400 -0.021 0.000 2.032 21 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 21 K C 2.124 178.704 176.600 -0.033 0.000 1.048 21 K CA 1.584 57.853 56.287 -0.030 0.000 0.927 21 K CB -0.599 31.884 32.500 -0.029 0.000 0.712 21 K HN 0.538 nan 8.250 nan 0.000 0.441 22 N N 1.599 120.284 118.700 -0.024 0.000 2.069 22 N HA -0.202 4.537 4.740 -0.000 0.000 0.191 22 N C 1.393 176.889 175.510 -0.022 0.000 1.031 22 N CA 1.526 54.563 53.050 -0.021 0.000 0.852 22 N CB -0.170 38.309 38.487 -0.014 0.000 1.018 22 N HN 0.309 nan 8.380 nan 0.000 0.423 23 N N 0.431 119.120 118.700 -0.019 0.000 2.069 23 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 23 N C 1.960 177.456 175.510 -0.022 0.000 1.031 23 N CA 0.933 53.973 53.050 -0.017 0.000 0.852 23 N CB -0.071 38.408 38.487 -0.013 0.000 1.018 23 N HN 0.244 nan 8.380 nan 0.000 0.423 24 L N 0.873 122.079 121.223 -0.029 0.000 2.131 24 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 24 L C 2.567 179.407 176.870 -0.051 0.000 1.092 24 L CA 0.851 55.669 54.840 -0.037 0.000 0.759 24 L CB -0.652 41.381 42.059 -0.043 0.000 0.903 24 L HN 0.304 nan 8.230 nan 0.000 0.435 25 S N -0.666 115.000 115.700 -0.057 0.000 2.469 25 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 25 S C 1.712 176.290 174.600 -0.037 0.000 0.998 25 S CA 0.720 58.879 58.200 -0.069 0.000 0.957 25 S CB -0.192 62.973 63.200 -0.058 0.000 0.764 25 S HN 0.336 nan 8.310 nan 0.000 0.514 26 K N 1.089 121.475 120.400 -0.024 0.000 2.444 26 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 26 K C -0.321 176.275 176.600 -0.006 0.000 1.024 26 K CA 0.045 56.325 56.287 -0.010 0.000 1.077 26 K CB 0.375 32.871 32.500 -0.008 0.000 0.833 26 K HN 0.305 nan 8.250 nan 0.000 0.517 27 V N 2.581 122.489 119.914 -0.011 0.000 2.334 27 V HA 0.176 4.296 4.120 -0.000 0.000 0.267 27 V C 0.513 176.612 176.094 0.008 0.000 1.040 27 V CA -0.757 61.540 62.300 -0.004 0.000 0.866 27 V CB 0.896 32.713 31.823 -0.009 0.000 1.019 27 V HN 0.170 nan 8.190 nan 0.000 0.468 28 R N 3.697 124.207 120.500 0.017 0.000 2.623 28 R HA 0.339 4.679 4.340 -0.000 0.000 0.271 28 R C 0.384 176.706 176.300 0.038 0.000 1.043 28 R CA 0.562 56.681 56.100 0.032 0.000 1.083 28 R CB 0.683 30.997 30.300 0.024 0.000 0.974 28 R HN 0.895 nan 8.270 nan 0.000 0.436 29 T N -0.320 114.270 114.554 0.061 0.000 2.742 29 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 29 T C 0.953 175.681 174.700 0.046 0.000 1.025 29 T CA -0.444 61.691 62.100 0.058 0.000 1.020 29 T CB 1.450 70.372 68.868 0.089 0.000 1.317 29 T HN 0.486 nan 8.240 nan 0.000 0.538 30 G N -0.286 108.534 108.800 0.033 0.000 2.848 30 G HA2 0.173 4.133 3.960 -0.000 0.000 0.208 30 G HA3 0.173 4.133 3.960 -0.000 0.000 0.208 30 G C 0.561 175.460 174.900 -0.002 0.000 1.152 30 G CA -0.157 44.952 45.100 0.013 0.000 0.789 30 G HN 0.582 nan 8.290 nan 0.000 0.531 31 R N -0.110 120.392 120.500 0.005 0.000 2.664 31 R HA 0.556 4.896 4.340 -0.000 0.000 0.286 31 R C -0.455 175.741 176.300 -0.173 0.000 0.967 31 R CA -0.656 55.393 56.100 -0.084 0.000 0.933 31 R CB 1.757 31.997 30.300 -0.101 0.000 1.146 31 R HN 0.078 nan 8.270 nan 0.000 0.468 32 A N 3.333 126.007 122.820 -0.245 0.000 2.491 32 A HA 0.158 4.478 4.320 -0.000 0.000 0.261 32 A C -0.581 176.756 177.584 -0.411 0.000 1.101 32 A CA 0.237 52.141 52.037 -0.222 0.000 0.772 32 A CB 0.059 18.973 19.000 -0.143 0.000 1.043 32 A HN 0.621 nan 8.150 nan 0.000 0.501 33 H N 3.436 122.502 119.070 -0.006 0.000 3.172 33 H HA 0.207 4.763 4.556 -0.000 0.000 0.322 33 H C -2.282 173.042 175.328 -0.007 0.000 1.003 33 H CA -1.508 54.537 56.048 -0.005 0.000 1.466 33 H CB 1.722 31.481 29.762 -0.004 0.000 1.673 33 H HN 0.383 nan 8.280 nan 0.000 0.512 34 P HA -0.206 nan 4.420 nan 0.000 0.217 34 P C 1.704 179.033 177.300 0.049 0.000 1.148 34 P CA 1.745 64.874 63.100 0.048 0.000 0.828 34 P CB 0.371 32.090 31.700 0.033 0.000 0.783 35 S N -0.622 115.117 115.700 0.065 0.000 2.419 35 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 35 S C 1.858 176.474 174.600 0.026 0.000 1.019 35 S CA 1.085 59.305 58.200 0.033 0.000 0.982 35 S CB -1.618 61.590 63.200 0.013 0.000 0.789 35 S HN 0.041 nan 8.310 nan 0.000 0.490 36 L N 1.138 122.389 121.223 0.047 0.000 2.129 36 L HA 0.114 4.454 4.340 -0.000 0.000 0.212 36 L C 1.799 178.680 176.870 0.018 0.000 1.087 36 L CA 1.663 56.523 54.840 0.033 0.000 0.757 36 L CB -0.496 41.595 42.059 0.053 0.000 0.896 36 L HN 0.436 nan 8.230 nan 0.000 0.434 37 L N -1.504 119.728 121.223 0.016 0.000 2.653 37 L HA 0.122 4.461 4.340 -0.000 0.000 0.231 37 L C 2.015 178.886 176.870 0.002 0.000 1.153 37 L CA -0.048 54.795 54.840 0.005 0.000 0.933 37 L CB -0.441 41.616 42.059 -0.002 0.000 1.175 37 L HN 0.081 nan 8.230 nan 0.000 0.473 38 S N 0.996 116.698 115.700 0.005 0.000 2.400 38 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 38 S C 1.943 176.545 174.600 0.003 0.000 1.025 38 S CA 1.522 59.724 58.200 0.004 0.000 0.993 38 S CB -0.151 63.052 63.200 0.004 0.000 0.808 38 S HN 0.660 nan 8.310 nan 0.000 0.478 39 G N 0.615 109.417 108.800 0.002 0.000 2.985 39 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 39 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 39 G C 0.381 175.283 174.900 0.003 0.000 1.165 39 G CA -0.277 44.825 45.100 0.003 0.000 0.776 39 G HN 0.289 nan 8.290 nan 0.000 0.541 40 I N 1.854 122.424 120.570 0.000 0.000 2.556 40 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 40 I C 0.011 176.129 176.117 0.001 0.000 1.114 40 I CA 0.340 61.639 61.300 -0.001 0.000 1.418 40 I CB 0.705 38.700 38.000 -0.008 0.000 1.394 40 I HN -0.146 nan 8.210 nan 0.000 0.552 41 S N 5.128 120.832 115.700 0.007 0.000 2.526 41 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 41 S C -0.431 174.181 174.600 0.020 0.000 1.092 41 S CA -0.593 57.616 58.200 0.015 0.000 0.980 41 S CB 2.672 65.884 63.200 0.021 0.000 1.048 41 S HN 0.318 nan 8.310 nan 0.000 0.483 42 V N 2.057 121.991 119.914 0.032 0.000 2.735 42 V HA 0.425 4.545 4.120 -0.000 0.000 0.310 42 V C -0.261 175.887 176.094 0.091 0.000 1.061 42 V CA -0.943 61.386 62.300 0.048 0.000 0.913 42 V CB 1.940 33.785 31.823 0.038 0.000 1.005 42 V HN 0.893 nan 8.190 nan 0.000 0.428 43 E N 2.982 123.234 120.200 0.086 0.000 2.265 43 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 43 E C -1.431 175.275 176.600 0.177 0.000 1.067 43 E CA 0.295 56.755 56.400 0.100 0.000 0.900 43 E CB 0.346 30.075 29.700 0.049 0.000 1.017 43 E HN 0.596 nan 8.360 nan 0.000 0.431 44 Y N 5.446 125.780 120.300 0.057 0.000 2.327 44 Y HA 0.212 4.762 4.550 0.000 0.000 0.325 44 Y C -1.047 174.974 175.900 0.202 0.000 0.999 44 Y CA -0.975 57.191 58.100 0.110 0.000 1.195 44 Y CB 0.591 39.144 38.460 0.155 0.000 1.132 44 Y HN 0.684 nan 8.280 nan 0.000 0.455 45 Y N 4.203 124.282 120.300 -0.369 0.000 3.305 45 Y HA -0.277 4.273 4.550 -0.000 0.000 0.212 45 Y C 1.385 177.217 175.900 -0.113 0.000 1.248 45 Y CA 1.596 59.514 58.100 -0.302 0.000 1.359 45 Y CB -1.183 37.022 38.460 -0.426 0.000 1.407 45 Y HN 1.057 nan 8.280 nan 0.000 0.572 46 G N -1.951 106.850 108.800 0.002 0.000 2.225 46 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.254 46 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.254 46 G C 0.195 175.128 174.900 0.055 0.000 0.988 46 G CA 0.002 45.117 45.100 0.025 0.000 0.625 46 G HN 1.569 nan 8.290 nan 0.000 0.527 47 A N -0.164 122.714 122.820 0.096 0.000 2.350 47 A HA 0.964 5.284 4.320 -0.000 0.000 0.324 47 A C 0.410 178.062 177.584 0.114 0.000 1.118 47 A CA 0.611 52.706 52.037 0.097 0.000 0.783 47 A CB 1.428 20.489 19.000 0.102 0.000 1.236 47 A HN 2.039 nan 8.150 nan 0.000 0.457 48 A N 2.041 124.909 122.820 0.080 0.000 2.515 48 A HA 0.521 4.841 4.320 -0.000 0.000 0.263 48 A C 0.406 178.038 177.584 0.080 0.000 1.096 48 A CA 0.525 52.605 52.037 0.072 0.000 0.769 48 A CB -0.704 18.325 19.000 0.047 0.000 1.040 48 A HN 0.785 nan 8.150 nan 0.000 0.505 49 T N 5.567 120.174 114.554 0.089 0.000 2.829 49 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 49 T C -2.756 171.964 174.700 0.032 0.000 0.999 49 T CA -1.034 61.108 62.100 0.071 0.000 0.983 49 T CB 1.578 70.502 68.868 0.094 0.000 0.968 49 T HN 0.384 nan 8.240 nan 0.000 0.446 50 P HA 0.127 nan 4.420 nan 0.000 0.268 50 P C 1.108 178.404 177.300 -0.008 0.000 1.205 50 P CA -0.337 62.769 63.100 0.009 0.000 0.771 50 P CB 0.602 32.309 31.700 0.013 0.000 0.858 51 L N 3.265 124.479 121.223 -0.014 0.000 2.043 51 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 51 L C 1.892 178.737 176.870 -0.041 0.000 1.075 51 L CA 2.053 56.872 54.840 -0.036 0.000 0.752 51 L CB -0.470 41.569 42.059 -0.033 0.000 0.891 51 L HN 0.520 nan 8.230 nan 0.000 0.432 52 N N -0.387 118.306 118.700 -0.012 0.000 2.520 52 N HA -0.245 4.495 4.740 -0.000 0.000 0.185 52 N C 1.408 176.955 175.510 0.062 0.000 1.068 52 N CA 1.102 54.161 53.050 0.015 0.000 0.911 52 N CB -0.305 38.196 38.487 0.024 0.000 0.961 52 N HN 0.565 nan 8.380 nan 0.000 0.446 53 Q N -0.164 119.659 119.800 0.038 0.000 2.408 53 Q HA 0.102 4.442 4.340 -0.000 0.000 0.205 53 Q C 1.209 177.259 176.000 0.083 0.000 0.919 53 Q CA 0.651 56.489 55.803 0.059 0.000 0.932 53 Q CB 0.622 29.364 28.738 0.008 0.000 1.058 53 Q HN 0.455 nan 8.270 nan 0.000 0.517 54 V N -4.947 114.969 119.914 0.003 0.000 3.432 54 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 54 V C 0.073 175.951 176.094 -0.360 0.000 1.464 54 V CA 0.089 62.349 62.300 -0.068 0.000 1.046 54 V CB 0.540 32.238 31.823 -0.208 0.000 0.887 54 V HN 0.051 nan 8.190 nan 0.000 0.441 55 A N 0.244 122.764 122.820 -0.500 0.000 2.597 55 A HA 0.697 5.016 4.320 -0.000 0.000 0.292 55 A C -1.561 175.724 177.584 -0.498 0.000 1.057 55 A CA -0.627 50.859 52.037 -0.919 0.000 0.674 55 A CB 0.997 19.707 19.000 -0.483 0.000 1.278 55 A HN 0.152 nan 8.150 nan 0.000 0.416 56 N N 0.033 118.468 118.700 -0.442 0.000 2.430 56 N HA 0.574 5.314 4.740 -0.000 0.000 0.292 56 N C -1.136 174.318 175.510 -0.094 0.000 1.051 56 N CA -0.167 52.829 53.050 -0.090 0.000 0.917 56 N CB 1.920 40.433 38.487 0.044 0.000 1.164 56 N HN 0.409 nan 8.380 nan 0.000 0.484 57 V N 2.281 122.171 119.914 -0.040 0.000 2.378 57 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 57 V C 0.169 176.256 176.094 -0.012 0.000 1.016 57 V CA -0.798 61.481 62.300 -0.035 0.000 0.840 57 V CB 1.411 33.218 31.823 -0.027 0.000 0.994 57 V HN 0.472 nan 8.190 nan 0.000 0.431 58 V N 1.900 121.805 119.914 -0.016 0.000 3.102 58 V HA 1.005 5.124 4.120 -0.000 0.000 0.312 58 V C 0.062 176.145 176.094 -0.018 0.000 1.135 58 V CA -1.069 61.226 62.300 -0.009 0.000 1.022 58 V CB 2.113 33.934 31.823 -0.004 0.000 1.056 58 V HN 1.010 nan 8.190 nan 0.000 0.436 59 A N 1.106 123.912 122.820 -0.022 0.000 2.310 59 A HA 0.455 4.775 4.320 -0.000 0.000 0.300 59 A C 0.891 178.456 177.584 -0.032 0.000 1.269 59 A CA 0.184 52.197 52.037 -0.039 0.000 0.909 59 A CB 0.191 19.155 19.000 -0.060 0.000 1.144 59 A HN 1.122 nan 8.150 nan 0.000 0.540 60 E N 1.904 122.085 120.200 -0.031 0.000 2.077 60 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 60 E C 0.255 176.840 176.600 -0.026 0.000 0.989 60 E CA 1.718 58.103 56.400 -0.024 0.000 0.800 60 E CB 0.153 29.840 29.700 -0.022 0.000 0.746 60 E HN 0.911 nan 8.360 nan 0.000 0.452 61 D N -2.967 117.412 120.400 -0.035 0.000 2.752 61 D HA 0.281 4.920 4.640 -0.000 0.000 0.313 61 D C 0.180 176.447 176.300 -0.054 0.000 1.225 61 D CA -0.049 53.930 54.000 -0.036 0.000 0.976 61 D CB 0.236 41.019 40.800 -0.029 0.000 1.443 61 D HN -0.054 nan 8.370 nan 0.000 0.515 62 A N -0.621 122.166 122.820 -0.054 0.000 2.131 62 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 62 A C 1.499 179.032 177.584 -0.085 0.000 1.158 62 A CA 1.689 53.681 52.037 -0.076 0.000 0.665 62 A CB -0.750 18.218 19.000 -0.055 0.000 0.795 62 A HN 0.543 nan 8.150 nan 0.000 0.460 63 R N -1.695 118.768 120.500 -0.062 0.000 2.590 63 R HA 0.224 4.564 4.340 -0.000 0.000 0.410 63 R C -1.151 175.123 176.300 -0.044 0.000 1.010 63 R CA 0.121 56.189 56.100 -0.053 0.000 1.155 63 R CB 0.015 30.294 30.300 -0.035 0.000 1.455 63 R HN 0.125 nan 8.270 nan 0.000 0.567 64 T N 1.279 115.804 114.554 -0.048 0.000 2.971 64 T HA 0.398 4.748 4.350 -0.000 0.000 0.304 64 T C -1.415 173.262 174.700 -0.039 0.000 1.038 64 T CA -0.590 61.488 62.100 -0.037 0.000 1.007 64 T CB 2.199 71.050 68.868 -0.029 0.000 1.055 64 T HN -0.044 nan 8.240 nan 0.000 0.451 65 L N 2.582 123.786 121.223 -0.032 0.000 2.322 65 L HA 0.829 5.169 4.340 -0.000 0.000 0.279 65 L C -0.104 176.749 176.870 -0.028 0.000 1.036 65 L CA -0.514 54.308 54.840 -0.030 0.000 0.807 65 L CB 1.274 43.319 42.059 -0.024 0.000 1.226 65 L HN 0.902 nan 8.230 nan 0.000 0.433 66 A N 5.618 128.420 122.820 -0.030 0.000 2.311 66 A HA 0.766 5.086 4.320 -0.000 0.000 0.306 66 A C -0.820 176.738 177.584 -0.044 0.000 1.189 66 A CA -0.358 51.660 52.037 -0.032 0.000 0.791 66 A CB 0.326 19.310 19.000 -0.026 0.000 1.172 66 A HN 0.582 nan 8.150 nan 0.000 0.481 67 I N 2.455 122.991 120.570 -0.056 0.000 2.355 67 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 67 I C -0.170 175.879 176.117 -0.113 0.000 0.999 67 I CA -0.176 61.072 61.300 -0.087 0.000 1.163 67 I CB 2.028 39.977 38.000 -0.084 0.000 1.316 67 I HN 0.500 nan 8.210 nan 0.000 0.454 68 T N 5.867 120.326 114.554 -0.159 0.000 2.753 68 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 68 T C 0.070 174.548 174.700 -0.370 0.000 0.981 68 T CA -0.429 61.562 62.100 -0.183 0.000 0.956 68 T CB 1.109 69.910 68.868 -0.111 0.000 0.936 68 T HN 0.164 nan 8.240 nan 0.000 0.463 69 V N 5.382 125.132 119.914 -0.274 0.000 2.432 69 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 69 V C 1.009 176.970 176.094 -0.222 0.000 1.046 69 V CA -0.177 61.930 62.300 -0.322 0.000 0.945 69 V CB 0.034 31.768 31.823 -0.148 0.000 0.992 69 V HN 0.906 nan 8.190 nan 0.000 0.471 70 F N 0.907 120.846 119.950 -0.019 0.000 2.134 70 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 70 F C 1.441 177.249 175.800 0.014 0.000 1.097 70 F CA 0.932 58.927 58.000 -0.009 0.000 1.264 70 F CB 0.167 39.153 39.000 -0.024 0.000 1.001 70 F HN 0.478 nan 8.300 nan 0.000 0.479 71 D N 0.560 121.072 120.400 0.186 0.000 2.317 71 D HA 0.105 4.745 4.640 -0.000 0.000 0.234 71 D C 0.648 177.012 176.300 0.107 0.000 1.112 71 D CA -0.161 53.938 54.000 0.166 0.000 0.840 71 D CB 1.058 41.999 40.800 0.236 0.000 1.078 71 D HN 0.026 nan 8.370 nan 0.000 0.486 72 K N 2.175 122.628 120.400 0.089 0.000 2.281 72 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 72 K C 0.883 177.515 176.600 0.054 0.000 1.046 72 K CA 1.004 57.325 56.287 0.057 0.000 0.938 72 K CB 0.290 32.820 32.500 0.049 0.000 0.737 72 K HN 0.569 nan 8.250 nan 0.000 0.458 73 E N 0.263 120.510 120.200 0.078 0.000 2.511 73 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 73 E C 1.386 178.027 176.600 0.069 0.000 1.066 73 E CA 0.318 56.757 56.400 0.064 0.000 0.871 73 E CB 0.184 29.926 29.700 0.069 0.000 0.863 73 E HN 0.249 nan 8.360 nan 0.000 0.520 74 L N -0.270 121.002 121.223 0.081 0.000 2.638 74 L HA 0.062 4.402 4.340 -0.000 0.000 0.232 74 L C 1.871 178.754 176.870 0.021 0.000 1.099 74 L CA 0.193 55.075 54.840 0.071 0.000 0.883 74 L CB 0.162 42.275 42.059 0.090 0.000 1.136 74 L HN 0.097 nan 8.230 nan 0.000 0.492 75 T N 0.101 114.660 114.554 0.007 0.000 2.620 75 T HA -0.318 4.031 4.350 -0.000 0.000 0.267 75 T C 1.748 176.441 174.700 -0.010 0.000 1.044 75 T CA 1.787 63.879 62.100 -0.013 0.000 1.161 75 T CB -0.221 68.641 68.868 -0.010 0.000 0.862 75 T HN 0.407 nan 8.240 nan 0.000 0.438 76 Q N 0.393 120.192 119.800 -0.002 0.000 2.167 76 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 76 Q C 2.441 178.441 176.000 -0.001 0.000 0.970 76 Q CA 0.861 56.663 55.803 -0.003 0.000 0.855 76 Q CB -0.110 28.628 28.738 -0.001 0.000 0.911 76 Q HN 0.518 nan 8.270 nan 0.000 0.438 77 K N 0.197 120.600 120.400 0.006 0.000 2.103 77 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 77 K C 2.129 178.731 176.600 0.003 0.000 1.052 77 K CA 1.010 57.302 56.287 0.010 0.000 0.945 77 K CB 0.002 32.517 32.500 0.026 0.000 0.722 77 K HN 0.035 nan 8.250 nan 0.000 0.443 78 V N 1.864 121.775 119.914 -0.005 0.000 2.295 78 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 78 V C 2.399 178.482 176.094 -0.019 0.000 1.049 78 V CA 1.904 64.192 62.300 -0.019 0.000 1.024 78 V CB -0.459 31.338 31.823 -0.043 0.000 0.648 78 V HN 0.411 nan 8.190 nan 0.000 0.447 79 E N 0.472 120.661 120.200 -0.018 0.000 2.058 79 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 79 E C 2.321 178.915 176.600 -0.010 0.000 0.997 79 E CA 1.848 58.238 56.400 -0.016 0.000 0.801 79 E CB -0.145 29.546 29.700 -0.014 0.000 0.746 79 E HN 0.568 nan 8.360 nan 0.000 0.450 80 K N -0.040 120.356 120.400 -0.007 0.000 2.097 80 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 80 K C 2.035 178.633 176.600 -0.003 0.000 1.049 80 K CA 1.080 57.365 56.287 -0.004 0.000 0.933 80 K CB -0.178 32.321 32.500 -0.002 0.000 0.717 80 K HN 0.176 nan 8.250 nan 0.000 0.442 81 A N 1.472 124.290 122.820 -0.003 0.000 1.883 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 81 A C 2.069 179.651 177.584 -0.004 0.000 1.186 81 A CA 1.611 53.647 52.037 -0.002 0.000 0.624 81 A CB -0.611 18.388 19.000 -0.001 0.000 0.822 81 A HN 0.356 nan 8.150 nan 0.000 0.444 82 I N -0.723 119.843 120.570 -0.008 0.000 2.226 82 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 82 I C 2.640 178.753 176.117 -0.005 0.000 1.100 82 I CA 1.608 62.904 61.300 -0.008 0.000 1.374 82 I CB -0.370 37.623 38.000 -0.012 0.000 1.057 82 I HN 0.356 nan 8.210 nan 0.000 0.413 83 M N -0.493 119.104 119.600 -0.005 0.000 2.296 83 M HA -0.167 4.313 4.480 -0.000 0.000 0.265 83 M C 2.141 178.439 176.300 -0.002 0.000 1.064 83 M CA 1.392 56.690 55.300 -0.004 0.000 1.109 83 M CB -0.240 32.358 32.600 -0.004 0.000 1.396 83 M HN 0.222 nan 8.290 nan 0.000 0.430 84 M N -0.155 119.444 119.600 -0.002 0.000 2.419 84 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 84 M C 2.298 178.598 176.300 0.000 0.000 1.082 84 M CA 1.243 56.543 55.300 -0.000 0.000 1.119 84 M CB -1.235 31.365 32.600 0.001 0.000 1.398 84 M HN 0.346 nan 8.290 nan 0.000 0.453 85 S N -0.134 115.566 115.700 0.000 0.000 2.537 85 S HA -0.141 4.329 4.470 -0.000 0.000 0.240 85 S C 0.648 175.248 174.600 0.001 0.000 0.981 85 S CA 0.818 59.019 58.200 0.001 0.000 0.948 85 S CB -0.608 62.592 63.200 0.000 0.000 0.759 85 S HN 0.507 nan 8.310 nan 0.000 0.531 86 D N -0.256 120.144 120.400 0.001 0.000 2.697 86 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 86 D C -0.032 176.268 176.300 0.001 0.000 1.152 86 D CA 0.278 54.279 54.000 0.001 0.000 0.666 86 D CB -1.434 39.367 40.800 0.001 0.000 1.037 86 D HN 0.366 nan 8.370 nan 0.000 0.423 87 L N 0.011 121.234 121.223 0.001 0.000 2.640 87 L HA 0.391 4.731 4.340 -0.000 0.000 0.230 87 L C 2.174 179.046 176.870 0.003 0.000 1.123 87 L CA 1.356 56.198 54.840 0.003 0.000 0.900 87 L CB -0.695 41.367 42.059 0.004 0.000 1.146 87 L HN 0.576 nan 8.230 nan 0.000 0.484 88 G N 0.580 109.381 108.800 0.001 0.000 2.176 88 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.252 88 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.252 88 G C 0.230 175.130 174.900 -0.000 0.000 1.024 88 G CA 0.271 45.371 45.100 0.001 0.000 0.755 88 G HN 0.304 nan 8.290 nan 0.000 0.507 89 L N -0.246 120.976 121.223 -0.001 0.000 2.334 89 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 89 L C 0.678 177.545 176.870 -0.005 0.000 1.036 89 L CA -0.797 54.042 54.840 -0.003 0.000 0.807 89 L CB 1.635 43.692 42.059 -0.003 0.000 1.231 89 L HN 0.210 nan 8.230 nan 0.000 0.438 90 N N 3.329 122.026 118.700 -0.006 0.000 2.904 90 N HA 0.264 5.004 4.740 -0.000 0.000 0.257 90 N C -2.558 172.947 175.510 -0.009 0.000 1.363 90 N CA -1.367 51.679 53.050 -0.007 0.000 0.856 90 N CB 1.158 39.641 38.487 -0.006 0.000 1.166 90 N HN 0.368 nan 8.380 nan 0.000 0.499 91 P HA 0.103 nan 4.420 nan 0.000 0.268 91 P C -0.842 176.451 177.300 -0.012 0.000 1.204 91 P CA 0.083 63.175 63.100 -0.013 0.000 0.768 91 P CB 1.064 32.755 31.700 -0.015 0.000 0.842 92 M N 2.106 121.698 119.600 -0.014 0.000 2.259 92 M HA 0.299 4.778 4.480 -0.000 0.000 0.304 92 M C 0.220 176.512 176.300 -0.014 0.000 1.019 92 M CA -0.376 54.916 55.300 -0.012 0.000 0.922 92 M CB 2.385 34.978 32.600 -0.010 0.000 1.600 92 M HN 0.365 nan 8.290 nan 0.000 0.433 93 S N 2.028 117.720 115.700 -0.013 0.000 2.689 93 S HA 0.990 5.460 4.470 -0.000 0.000 0.306 93 S C -0.797 173.797 174.600 -0.010 0.000 1.104 93 S CA -0.770 57.422 58.200 -0.014 0.000 0.973 93 S CB 2.356 65.546 63.200 -0.016 0.000 1.121 93 S HN 0.910 nan 8.310 nan 0.000 0.523 94 A N 0.348 123.162 122.820 -0.010 0.000 2.500 94 A HA 0.746 5.066 4.320 -0.000 0.000 0.288 94 A C 0.578 178.159 177.584 -0.005 0.000 1.045 94 A CA -0.069 51.964 52.037 -0.006 0.000 0.830 94 A CB 0.235 19.231 19.000 -0.005 0.000 1.337 94 A HN 2.560 nan 8.150 nan 0.000 0.400 95 G N 1.958 110.758 108.800 -0.001 0.000 2.591 95 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.298 95 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.298 95 G C 1.092 175.991 174.900 -0.002 0.000 1.195 95 G CA 1.334 46.435 45.100 0.002 0.000 0.989 95 G HN 2.281 nan 8.290 nan 0.000 0.551 96 T N -0.954 113.598 114.554 -0.003 0.000 3.105 96 T HA 0.614 4.964 4.350 -0.000 0.000 0.253 96 T C 0.912 175.589 174.700 -0.037 0.000 1.047 96 T CA 0.540 62.630 62.100 -0.016 0.000 0.944 96 T CB -0.035 68.831 68.868 -0.005 0.000 1.016 96 T HN 0.634 nan 8.240 nan 0.000 0.544 97 I N 1.897 122.450 120.570 -0.028 0.000 2.336 97 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 97 I C -0.490 175.607 176.117 -0.033 0.000 0.991 97 I CA -1.218 60.061 61.300 -0.035 0.000 1.227 97 I CB 1.761 39.747 38.000 -0.023 0.000 1.366 97 I HN 0.094 nan 8.210 nan 0.000 0.466 98 I N 6.539 127.084 120.570 -0.042 0.000 2.354 98 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 98 I C 0.057 176.155 176.117 -0.032 0.000 1.007 98 I CA -0.620 60.659 61.300 -0.035 0.000 1.167 98 I CB 0.862 38.837 38.000 -0.041 0.000 1.320 98 I HN 0.440 nan 8.210 nan 0.000 0.458 99 R N 5.191 125.677 120.500 -0.024 0.000 2.297 99 R HA 0.559 4.899 4.340 -0.000 0.000 0.308 99 R C -0.961 175.327 176.300 -0.020 0.000 1.029 99 R CA -0.572 55.515 56.100 -0.022 0.000 0.929 99 R CB 2.031 32.321 30.300 -0.018 0.000 1.046 99 R HN 0.339 nan 8.270 nan 0.000 0.461 100 V N 6.101 126.002 119.914 -0.021 0.000 2.385 100 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 100 V C -2.271 173.813 176.094 -0.017 0.000 1.012 100 V CA -1.992 60.298 62.300 -0.018 0.000 0.832 100 V CB 1.648 33.461 31.823 -0.018 0.000 1.028 100 V HN 0.624 nan 8.190 nan 0.000 0.436 101 P HA 0.223 nan 4.420 nan 0.000 0.275 101 P C -0.719 176.573 177.300 -0.013 0.000 1.228 101 P CA -0.317 62.774 63.100 -0.016 0.000 0.786 101 P CB 0.648 32.340 31.700 -0.013 0.000 0.927 102 L N 5.116 126.330 121.223 -0.016 0.000 2.270 102 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 102 L C -1.836 175.029 176.870 -0.008 0.000 1.059 102 L CA -1.750 53.083 54.840 -0.011 0.000 0.839 102 L CB 0.448 42.497 42.059 -0.016 0.000 1.221 102 L HN 0.246 nan 8.230 nan 0.000 0.431 103 P HA 0.290 nan 4.420 nan 0.000 0.275 103 P C -2.573 174.726 177.300 -0.000 0.000 1.228 103 P CA -1.279 61.819 63.100 -0.003 0.000 0.786 103 P CB 0.063 31.762 31.700 -0.002 0.000 0.927 104 P HA 0.169 nan 4.420 nan 0.000 0.269 104 P C -0.200 177.102 177.300 0.003 0.000 1.215 104 P CA 0.021 63.121 63.100 0.001 0.000 0.780 104 P CB 0.359 32.059 31.700 -0.000 0.000 0.898 105 L N 1.249 122.475 121.223 0.005 0.000 2.371 105 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 105 L C 1.245 178.118 176.870 0.004 0.000 1.124 105 L CA -0.512 54.331 54.840 0.005 0.000 0.816 105 L CB 0.536 42.599 42.059 0.007 0.000 1.129 105 L HN 0.462 nan 8.230 nan 0.000 0.448 106 T N -2.289 112.267 114.554 0.003 0.000 2.849 106 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 106 T C 0.962 175.663 174.700 0.003 0.000 1.004 106 T CA -0.763 61.338 62.100 0.002 0.000 1.021 106 T CB 1.546 70.415 68.868 0.002 0.000 1.013 106 T HN 0.509 nan 8.240 nan 0.000 0.527 107 E N 0.987 121.188 120.200 0.002 0.000 2.038 107 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 107 E C 2.326 178.927 176.600 0.002 0.000 1.000 107 E CA 1.752 58.153 56.400 0.002 0.000 0.803 107 E CB -0.277 29.424 29.700 0.002 0.000 0.750 107 E HN 0.926 nan 8.360 nan 0.000 0.448 108 E N 0.678 120.879 120.200 0.002 0.000 2.085 108 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 108 E C 2.135 178.736 176.600 0.002 0.000 0.994 108 E CA 1.253 57.654 56.400 0.002 0.000 0.801 108 E CB -0.445 29.256 29.700 0.001 0.000 0.743 108 E HN -0.020 nan 8.360 nan 0.000 0.453 109 R N 1.522 122.023 120.500 0.002 0.000 2.115 109 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 109 R C 2.499 178.802 176.300 0.004 0.000 1.111 109 R CA 1.600 57.702 56.100 0.003 0.000 0.976 109 R CB -0.471 29.831 30.300 0.003 0.000 0.870 109 R HN 0.214 nan 8.270 nan 0.000 0.445 110 R N 0.764 121.267 120.500 0.004 0.000 2.075 110 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 110 R C 1.943 178.245 176.300 0.004 0.000 1.126 110 R CA 2.042 58.145 56.100 0.005 0.000 0.963 110 R CB -0.198 30.105 30.300 0.005 0.000 0.858 110 R HN 0.330 nan 8.270 nan 0.000 0.435 111 K N -0.307 120.094 120.400 0.003 0.000 2.148 111 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 111 K C 1.147 177.748 176.600 0.002 0.000 1.050 111 K CA 1.922 58.210 56.287 0.002 0.000 0.942 111 K CB -0.007 32.494 32.500 0.002 0.000 0.724 111 K HN 0.039 nan 8.250 nan 0.000 0.446 112 D N 1.159 121.560 120.400 0.002 0.000 2.123 112 D HA -0.053 4.586 4.640 -0.000 0.000 0.200 112 D C 1.948 178.249 176.300 0.001 0.000 0.976 112 D CA 1.005 55.006 54.000 0.001 0.000 0.831 112 D CB -0.026 40.775 40.800 0.001 0.000 0.974 112 D HN 0.211 nan 8.370 nan 0.000 0.469 113 L N 0.048 121.272 121.223 0.002 0.000 2.217 113 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 113 L C 2.327 179.198 176.870 0.001 0.000 1.107 113 L CA 0.277 55.118 54.840 0.002 0.000 0.783 113 L CB -0.131 41.930 42.059 0.004 0.000 0.919 113 L HN -0.054 nan 8.230 nan 0.000 0.442 114 V N 0.131 120.046 119.914 0.001 0.000 2.307 114 V HA -0.269 3.850 4.120 -0.000 0.000 0.245 114 V C 2.498 178.592 176.094 -0.001 0.000 1.045 114 V CA 1.676 63.976 62.300 0.001 0.000 1.024 114 V CB -0.425 31.399 31.823 0.001 0.000 0.651 114 V HN 0.411 nan 8.190 nan 0.000 0.449 115 K N -0.297 120.102 120.400 -0.000 0.000 2.032 115 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 115 K C 2.064 178.663 176.600 -0.002 0.000 1.048 115 K CA 1.506 57.792 56.287 -0.001 0.000 0.927 115 K CB -0.298 32.202 32.500 -0.000 0.000 0.712 115 K HN 0.302 nan 8.250 nan 0.000 0.441 116 I N 1.053 121.622 120.570 -0.002 0.000 2.179 116 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 116 I C 2.596 178.711 176.117 -0.004 0.000 1.088 116 I CA 1.343 62.641 61.300 -0.003 0.000 1.357 116 I CB -1.362 36.637 38.000 -0.002 0.000 1.051 116 I HN 0.052 nan 8.210 nan 0.000 0.409 117 V N -0.389 119.523 119.914 -0.005 0.000 2.515 117 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 117 V C 2.501 178.591 176.094 -0.006 0.000 1.058 117 V CA 1.219 63.515 62.300 -0.007 0.000 1.064 117 V CB -0.890 30.928 31.823 -0.008 0.000 0.675 117 V HN 0.279 nan 8.190 nan 0.000 0.461 118 R N 1.137 121.635 120.500 -0.004 0.000 2.115 118 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 118 R C 2.496 178.794 176.300 -0.004 0.000 1.111 118 R CA 1.304 57.401 56.100 -0.004 0.000 0.976 118 R CB -0.768 29.530 30.300 -0.002 0.000 0.870 118 R HN 0.636 nan 8.270 nan 0.000 0.445 119 G N 0.702 109.499 108.800 -0.004 0.000 2.403 119 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 119 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 119 G C 1.242 176.139 174.900 -0.004 0.000 1.154 119 G CA 0.293 45.391 45.100 -0.003 0.000 0.784 119 G HN 0.179 nan 8.290 nan 0.000 0.538 120 E N 0.670 120.867 120.200 -0.005 0.000 2.072 120 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 120 E C 2.778 179.373 176.600 -0.007 0.000 0.985 120 E CA 1.098 57.495 56.400 -0.007 0.000 0.801 120 E CB -0.370 29.325 29.700 -0.009 0.000 0.750 120 E HN 0.305 nan 8.360 nan 0.000 0.452 121 A N 0.676 123.492 122.820 -0.007 0.000 1.877 121 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 121 A C 2.165 179.746 177.584 -0.005 0.000 1.186 121 A CA 1.927 53.960 52.037 -0.007 0.000 0.620 121 A CB -0.676 18.320 19.000 -0.007 0.000 0.822 121 A HN 0.233 nan 8.150 nan 0.000 0.443 122 E N 0.196 120.393 120.200 -0.004 0.000 2.118 122 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 122 E C 1.941 178.539 176.600 -0.003 0.000 0.992 122 E CA 1.588 57.986 56.400 -0.003 0.000 0.804 122 E CB -0.862 28.836 29.700 -0.003 0.000 0.741 122 E HN 0.434 nan 8.360 nan 0.000 0.458 123 G N -0.350 108.447 108.800 -0.004 0.000 2.418 123 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 123 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 123 G C 1.649 176.547 174.900 -0.004 0.000 1.158 123 G CA 0.695 45.793 45.100 -0.004 0.000 0.771 123 G HN 0.455 nan 8.290 nan 0.000 0.545 124 G N 0.395 109.192 108.800 -0.005 0.000 2.418 124 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 124 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 124 G C 1.932 176.829 174.900 -0.004 0.000 1.158 124 G CA 0.689 45.786 45.100 -0.005 0.000 0.771 124 G HN 0.416 nan 8.290 nan 0.000 0.545 125 R N -0.012 120.486 120.500 -0.004 0.000 2.092 125 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 125 R C 2.842 179.140 176.300 -0.003 0.000 1.119 125 R CA 1.504 57.602 56.100 -0.003 0.000 0.970 125 R CB -0.516 29.782 30.300 -0.003 0.000 0.864 125 R HN 0.464 nan 8.270 nan 0.000 0.440 126 V N -1.899 118.013 119.914 -0.003 0.000 2.548 126 V HA -0.034 4.085 4.120 -0.000 0.000 0.249 126 V C 2.236 178.328 176.094 -0.002 0.000 1.055 126 V CA 1.590 63.889 62.300 -0.002 0.000 1.065 126 V CB -0.758 31.064 31.823 -0.002 0.000 0.681 126 V HN 0.215 nan 8.190 nan 0.000 0.462 127 A N 1.747 124.565 122.820 -0.002 0.000 1.858 127 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 127 A C 2.482 180.065 177.584 -0.002 0.000 1.190 127 A CA 2.885 54.921 52.037 -0.002 0.000 0.617 127 A CB -1.124 17.874 19.000 -0.003 0.000 0.827 127 A HN 1.175 nan 8.150 nan 0.000 0.443 128 V N -2.038 117.875 119.914 -0.002 0.000 2.407 128 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 128 V C 2.180 178.273 176.094 -0.002 0.000 1.055 128 V CA 2.119 64.418 62.300 -0.002 0.000 1.049 128 V CB -0.990 30.831 31.823 -0.003 0.000 0.662 128 V HN 0.503 nan 8.190 nan 0.000 0.455 129 R N 0.433 120.932 120.500 -0.002 0.000 2.148 129 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 129 R C 2.229 178.528 176.300 -0.001 0.000 1.088 129 R CA 1.262 57.361 56.100 -0.001 0.000 0.985 129 R CB -0.403 29.896 30.300 -0.001 0.000 0.880 129 R HN 0.570 nan 8.270 nan 0.000 0.451 130 N N 0.845 119.544 118.700 -0.001 0.000 2.270 130 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 130 N C 1.781 177.291 175.510 -0.001 0.000 1.016 130 N CA 1.014 54.064 53.050 -0.001 0.000 0.870 130 N CB 0.038 38.524 38.487 -0.001 0.000 0.979 130 N HN 0.224 nan 8.380 nan 0.000 0.431 131 I N 0.770 121.339 120.570 -0.001 0.000 2.315 131 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 131 I C 2.620 178.736 176.117 -0.001 0.000 1.117 131 I CA 0.670 61.970 61.300 -0.001 0.000 1.404 131 I CB -0.146 37.853 38.000 -0.001 0.000 1.071 131 I HN 0.077 nan 8.210 nan 0.000 0.419 132 R N 1.412 121.912 120.500 -0.001 0.000 2.081 132 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 132 R C 2.503 178.803 176.300 -0.001 0.000 1.131 132 R CA 1.560 57.660 56.100 -0.001 0.000 0.960 132 R CB -0.217 30.082 30.300 -0.001 0.000 0.856 132 R HN 0.222 nan 8.270 nan 0.000 0.436 133 R N 0.181 120.680 120.500 -0.001 0.000 2.081 133 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 133 R C 1.746 178.046 176.300 -0.001 0.000 1.131 133 R CA 2.148 58.248 56.100 -0.001 0.000 0.960 133 R CB -0.360 29.939 30.300 -0.001 0.000 0.856 133 R HN 0.219 nan 8.270 nan 0.000 0.436 134 D N -0.194 120.205 120.400 -0.001 0.000 2.144 134 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 134 D C 1.672 177.972 176.300 -0.000 0.000 0.978 134 D CA 1.474 55.474 54.000 -0.001 0.000 0.833 134 D CB 0.009 40.809 40.800 -0.001 0.000 0.961 134 D HN 0.368 nan 8.370 nan 0.000 0.470 135 A N 0.121 122.941 122.820 -0.001 0.000 1.897 135 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 135 A C 2.071 179.654 177.584 -0.000 0.000 1.181 135 A CA 1.460 53.497 52.037 -0.001 0.000 0.620 135 A CB -0.794 18.206 19.000 -0.001 0.000 0.821 135 A HN 0.325 nan 8.150 nan 0.000 0.443 136 N N -0.320 118.380 118.700 -0.000 0.000 2.289 136 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 136 N C 1.780 177.290 175.510 -0.000 0.000 1.016 136 N CA 0.964 54.013 53.050 -0.000 0.000 0.872 136 N CB -0.195 38.291 38.487 -0.000 0.000 0.973 136 N HN 0.654 nan 8.380 nan 0.000 0.433 137 N N 0.843 119.542 118.700 -0.000 0.000 2.270 137 N HA -0.118 4.621 4.740 -0.000 0.000 0.181 137 N C 0.543 176.052 175.510 -0.000 0.000 1.016 137 N CA 0.853 53.903 53.050 -0.000 0.000 0.870 137 N CB 0.207 38.694 38.487 -0.000 0.000 0.979 137 N HN 0.128 nan 8.380 nan 0.000 0.431 138 D N 1.050 121.449 120.400 -0.000 0.000 2.144 138 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 138 D C 2.084 178.384 176.300 -0.000 0.000 0.978 138 D CA 0.521 54.521 54.000 -0.000 0.000 0.833 138 D CB -0.156 40.644 40.800 -0.000 0.000 0.961 138 D HN 0.319 nan 8.370 nan 0.000 0.470 139 L N 0.561 121.783 121.223 -0.000 0.000 2.093 139 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 139 L C 2.460 179.330 176.870 -0.000 0.000 1.085 139 L CA 0.962 55.802 54.840 -0.000 0.000 0.755 139 L CB -0.286 41.773 42.059 -0.000 0.000 0.904 139 L HN -0.012 nan 8.230 nan 0.000 0.435 140 K N 0.566 120.966 120.400 -0.000 0.000 2.057 140 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 140 K C 2.141 178.741 176.600 -0.000 0.000 1.049 140 K CA 1.381 57.668 56.287 -0.000 0.000 0.931 140 K CB -0.080 32.420 32.500 -0.000 0.000 0.714 140 K HN 0.260 nan 8.250 nan 0.000 0.440 141 A N 1.539 124.359 122.820 -0.000 0.000 1.908 141 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 141 A C 2.143 179.727 177.584 -0.000 0.000 1.181 141 A CA 1.437 53.474 52.037 -0.000 0.000 0.627 141 A CB -0.620 18.380 19.000 -0.000 0.000 0.818 141 A HN 0.325 nan 8.150 nan 0.000 0.445 142 L N -1.227 119.996 121.223 -0.000 0.000 2.017 142 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 142 L C 2.585 179.455 176.870 -0.000 0.000 1.073 142 L CA 1.308 56.148 54.840 -0.000 0.000 0.745 142 L CB -0.707 41.352 42.059 -0.000 0.000 0.894 142 L HN 0.484 nan 8.230 nan 0.000 0.432 143 L N 0.431 121.654 121.223 -0.000 0.000 1.990 143 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 143 L C 2.459 179.328 176.870 -0.000 0.000 1.072 143 L CA 1.967 56.806 54.840 -0.000 0.000 0.755 143 L CB -0.534 41.525 42.059 -0.000 0.000 0.889 143 L HN 0.014 nan 8.230 nan 0.000 0.432 144 K N -0.034 120.366 120.400 -0.000 0.000 2.209 144 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 144 K C 1.611 178.211 176.600 -0.000 0.000 1.048 144 K CA 1.247 57.534 56.287 -0.000 0.000 0.940 144 K CB -0.480 32.020 32.500 -0.000 0.000 0.729 144 K HN 0.444 nan 8.250 nan 0.000 0.451 145 D N 0.265 120.665 120.400 -0.000 0.000 2.349 145 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 145 D C -0.085 176.215 176.300 -0.000 0.000 1.029 145 D CA 0.267 54.267 54.000 -0.000 0.000 0.879 145 D CB 0.361 41.160 40.800 -0.000 0.000 0.906 145 D HN -0.039 nan 8.370 nan 0.000 0.528 146 K N 0.034 120.434 120.400 -0.000 0.000 3.129 146 K HA -0.208 4.112 4.320 -0.000 0.000 0.273 146 K C 0.630 177.230 176.600 -0.000 0.000 1.123 146 K CA 0.413 56.700 56.287 -0.000 0.000 0.800 146 K CB -1.875 30.625 32.500 -0.000 0.000 1.238 146 K HN 0.411 nan 8.250 nan 0.000 0.492 147 E N -0.162 120.038 120.200 -0.000 0.000 2.318 147 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 147 E C 1.126 177.726 176.600 -0.000 0.000 0.998 147 E CA 0.799 57.199 56.400 -0.000 0.000 0.859 147 E CB 0.220 29.920 29.700 -0.000 0.000 0.812 147 E HN 0.591 nan 8.360 nan 0.000 0.492 148 I N -2.358 118.212 120.570 -0.000 0.000 2.934 148 I HA 0.444 4.614 4.170 -0.000 0.000 0.306 148 I C -0.035 176.082 176.117 -0.000 0.000 1.110 148 I CA -1.272 60.028 61.300 -0.000 0.000 1.019 148 I CB 2.042 40.042 38.000 -0.000 0.000 1.227 148 I HN -0.220 nan 8.210 nan 0.000 0.434 149 S N 1.414 117.114 115.700 -0.000 0.000 2.645 149 S HA 0.259 4.729 4.470 -0.000 0.000 0.266 149 S C 0.727 175.327 174.600 -0.000 0.000 1.258 149 S CA -0.195 58.005 58.200 -0.000 0.000 0.990 149 S CB 1.691 64.891 63.200 -0.000 0.000 0.967 149 S HN 0.884 nan 8.310 nan 0.000 0.556 150 E N 0.698 120.898 120.200 -0.000 0.000 2.110 150 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 150 E C 1.378 177.977 176.600 -0.000 0.000 0.988 150 E CA 1.763 58.163 56.400 -0.000 0.000 0.804 150 E CB -0.300 29.400 29.700 -0.000 0.000 0.745 150 E HN 0.929 nan 8.360 nan 0.000 0.458 151 D N -0.105 120.295 120.400 -0.000 0.000 2.144 151 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 151 D C 1.577 177.877 176.300 -0.000 0.000 0.978 151 D CA 1.107 55.107 54.000 -0.000 0.000 0.833 151 D CB -0.304 40.496 40.800 -0.000 0.000 0.961 151 D HN 0.222 nan 8.370 nan 0.000 0.470 152 E N -0.031 120.169 120.200 -0.000 0.000 2.106 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 152 E C 1.460 178.060 176.600 -0.000 0.000 0.984 152 E CA 1.215 57.615 56.400 -0.000 0.000 0.806 152 E CB -0.067 29.633 29.700 -0.000 0.000 0.750 152 E HN 0.388 nan 8.360 nan 0.000 0.458 153 D N 0.605 121.004 120.400 -0.000 0.000 2.097 153 D HA -0.141 4.498 4.640 -0.000 0.000 0.195 153 D C 1.919 178.219 176.300 -0.000 0.000 0.989 153 D CA 1.169 55.169 54.000 -0.000 0.000 0.827 153 D CB 0.160 40.960 40.800 -0.000 0.000 0.966 153 D HN -0.039 nan 8.370 nan 0.000 0.456 154 R N -0.215 120.285 120.500 -0.000 0.000 2.081 154 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 154 R C 2.252 178.551 176.300 -0.000 0.000 1.131 154 R CA 0.976 57.076 56.100 -0.000 0.000 0.960 154 R CB -0.080 30.220 30.300 -0.000 0.000 0.856 154 R HN 0.129 nan 8.270 nan 0.000 0.436 155 K N 0.525 120.925 120.400 -0.000 0.000 2.057 155 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 155 K C 2.071 178.671 176.600 -0.000 0.000 1.050 155 K CA 1.357 57.644 56.287 -0.000 0.000 0.935 155 K CB -0.330 32.170 32.500 -0.000 0.000 0.715 155 K HN 0.153 nan 8.250 nan 0.000 0.439 156 A N 1.654 124.474 122.820 -0.000 0.000 1.902 156 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 156 A C 2.194 179.778 177.584 -0.000 0.000 1.181 156 A CA 1.542 53.579 52.037 -0.000 0.000 0.623 156 A CB -0.506 18.494 19.000 -0.000 0.000 0.818 156 A HN 0.405 nan 8.150 nan 0.000 0.443 157 Q N -0.913 118.886 119.800 -0.000 0.000 2.096 157 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 157 Q C 2.071 178.071 176.000 -0.000 0.000 0.982 157 Q CA 1.664 57.467 55.803 -0.000 0.000 0.850 157 Q CB -0.210 28.528 28.738 -0.000 0.000 0.901 157 Q HN 0.820 nan 8.270 nan 0.000 0.422 158 E N 1.188 121.388 120.200 -0.000 0.000 2.058 158 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 158 E C 1.792 178.392 176.600 -0.000 0.000 0.997 158 E CA 1.475 57.874 56.400 -0.000 0.000 0.801 158 E CB 0.052 29.752 29.700 -0.000 0.000 0.746 158 E HN 0.243 nan 8.360 nan 0.000 0.450 159 E N 0.452 120.652 120.200 -0.000 0.000 2.058 159 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 159 E C 2.240 178.840 176.600 -0.001 0.000 0.997 159 E CA 1.082 57.482 56.400 -0.000 0.000 0.801 159 E CB -0.351 29.349 29.700 -0.000 0.000 0.746 159 E HN 0.393 nan 8.360 nan 0.000 0.450 160 I N 1.686 122.256 120.570 -0.001 0.000 2.194 160 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 160 I C 2.721 178.838 176.117 -0.001 0.000 1.093 160 I CA 1.360 62.660 61.300 -0.001 0.000 1.355 160 I CB -1.265 36.735 38.000 -0.001 0.000 1.046 160 I HN 0.252 nan 8.210 nan 0.000 0.413 161 Q N 1.576 121.376 119.800 -0.001 0.000 2.061 161 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 161 Q C 2.174 178.174 176.000 -0.001 0.000 0.984 161 Q CA 1.961 57.764 55.803 -0.001 0.000 0.846 161 Q CB 0.007 28.745 28.738 -0.001 0.000 0.902 161 Q HN 0.472 nan 8.270 nan 0.000 0.421 162 K N 0.161 120.561 120.400 -0.001 0.000 2.057 162 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 162 K C 2.251 178.851 176.600 -0.001 0.000 1.049 162 K CA 1.328 57.615 56.287 -0.001 0.000 0.931 162 K CB -0.125 32.375 32.500 -0.001 0.000 0.714 162 K HN 0.257 nan 8.250 nan 0.000 0.440 163 L N 0.666 121.889 121.223 -0.001 0.000 2.046 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 163 L C 2.396 179.265 176.870 -0.001 0.000 1.077 163 L CA 1.288 56.127 54.840 -0.001 0.000 0.747 163 L CB -0.781 41.278 42.059 -0.001 0.000 0.896 163 L HN 0.246 nan 8.230 nan 0.000 0.432 164 T N -0.909 113.645 114.554 -0.001 0.000 2.674 164 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 164 T C 1.458 176.157 174.700 -0.001 0.000 1.039 164 T CA 1.578 63.678 62.100 -0.001 0.000 1.150 164 T CB -0.280 68.587 68.868 -0.001 0.000 0.864 164 T HN 0.305 nan 8.240 nan 0.000 0.427 165 D N 0.758 121.157 120.400 -0.001 0.000 2.149 165 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 165 D C 2.232 178.532 176.300 -0.001 0.000 0.990 165 D CA 0.597 54.596 54.000 -0.001 0.000 0.839 165 D CB -0.601 40.198 40.800 -0.001 0.000 0.948 165 D HN 0.195 nan 8.370 nan 0.000 0.460 166 V N 1.235 121.148 119.914 -0.001 0.000 2.307 166 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 166 V C 2.515 178.608 176.094 -0.002 0.000 1.045 166 V CA 1.759 64.058 62.300 -0.002 0.000 1.024 166 V CB -0.799 31.023 31.823 -0.001 0.000 0.651 166 V HN 0.193 nan 8.190 nan 0.000 0.449 167 A N -0.154 122.665 122.820 -0.002 0.000 1.883 167 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 167 A C 2.381 179.963 177.584 -0.003 0.000 1.186 167 A CA 2.223 54.259 52.037 -0.003 0.000 0.624 167 A CB -0.770 18.228 19.000 -0.003 0.000 0.822 167 A HN 0.338 nan 8.150 nan 0.000 0.444 168 V N 0.286 120.198 119.914 -0.003 0.000 2.407 168 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 168 V C 2.539 178.631 176.094 -0.003 0.000 1.055 168 V CA 2.376 64.674 62.300 -0.003 0.000 1.049 168 V CB -0.669 31.152 31.823 -0.002 0.000 0.662 168 V HN 0.700 nan 8.190 nan 0.000 0.455 169 K N 0.041 120.439 120.400 -0.002 0.000 2.057 169 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 169 K C 2.273 178.871 176.600 -0.003 0.000 1.049 169 K CA 1.465 57.750 56.287 -0.002 0.000 0.931 169 K CB -0.069 32.430 32.500 -0.002 0.000 0.714 169 K HN 0.177 nan 8.250 nan 0.000 0.440 170 K N 1.191 121.589 120.400 -0.003 0.000 2.032 170 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 170 K C 1.862 178.459 176.600 -0.006 0.000 1.048 170 K CA 1.403 57.687 56.287 -0.004 0.000 0.927 170 K CB -0.304 32.194 32.500 -0.004 0.000 0.712 170 K HN 0.225 nan 8.250 nan 0.000 0.441 171 I N 0.854 121.421 120.570 -0.006 0.000 2.226 171 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 171 I C 1.413 177.526 176.117 -0.006 0.000 1.100 171 I CA 1.364 62.660 61.300 -0.007 0.000 1.374 171 I CB -0.310 37.686 38.000 -0.006 0.000 1.057 171 I HN 0.170 nan 8.210 nan 0.000 0.413 172 D N 0.697 121.094 120.400 -0.005 0.000 2.144 172 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 172 D C 2.100 178.398 176.300 -0.004 0.000 0.984 172 D CA 1.171 55.168 54.000 -0.004 0.000 0.834 172 D CB -0.197 40.601 40.800 -0.003 0.000 0.955 172 D HN 0.412 nan 8.370 nan 0.000 0.465 173 E N 0.119 120.317 120.200 -0.004 0.000 2.072 173 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 173 E C 2.243 178.839 176.600 -0.006 0.000 0.985 173 E CA 0.423 56.820 56.400 -0.004 0.000 0.801 173 E CB 0.157 29.855 29.700 -0.003 0.000 0.750 173 E HN 0.047 nan 8.360 nan 0.000 0.452 174 V N 1.849 121.757 119.914 -0.009 0.000 2.407 174 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 174 V C 2.255 178.340 176.094 -0.015 0.000 1.055 174 V CA 1.222 63.514 62.300 -0.014 0.000 1.049 174 V CB -0.313 31.500 31.823 -0.017 0.000 0.662 174 V HN 0.337 nan 8.190 nan 0.000 0.455 175 L N -0.103 121.114 121.223 -0.011 0.000 2.005 175 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 175 L C 2.638 179.504 176.870 -0.006 0.000 1.072 175 L CA 1.977 56.812 54.840 -0.009 0.000 0.744 175 L CB -0.670 41.385 42.059 -0.007 0.000 0.895 175 L HN 0.365 nan 8.230 nan 0.000 0.433 176 A N 0.066 122.884 122.820 -0.004 0.000 1.873 176 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 176 A C 2.437 180.021 177.584 0.001 0.000 1.193 176 A CA 2.190 54.226 52.037 -0.001 0.000 0.629 176 A CB -1.011 17.989 19.000 -0.000 0.000 0.826 176 A HN 0.590 nan 8.150 nan 0.000 0.447 177 A N -0.591 122.228 122.820 -0.001 0.000 1.908 177 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 177 A C 2.091 179.677 177.584 0.003 0.000 1.181 177 A CA 2.485 54.524 52.037 0.003 0.000 0.627 177 A CB -0.417 18.583 19.000 -0.000 0.000 0.818 177 A HN 0.480 nan 8.150 nan 0.000 0.445 178 K N 0.235 120.631 120.400 -0.007 0.000 2.057 178 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 178 K C 1.879 178.480 176.600 0.002 0.000 1.050 178 K CA 1.829 58.110 56.287 -0.009 0.000 0.935 178 K CB -0.276 32.211 32.500 -0.021 0.000 0.715 178 K HN 0.606 nan 8.250 nan 0.000 0.439 179 E N 0.181 120.382 120.200 0.001 0.000 2.110 179 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 179 E C 1.928 178.533 176.600 0.008 0.000 0.988 179 E CA 1.012 57.414 56.400 0.004 0.000 0.804 179 E CB -0.067 29.634 29.700 0.002 0.000 0.745 179 E HN 0.301 nan 8.360 nan 0.000 0.458 180 K N 1.263 121.669 120.400 0.010 0.000 2.063 180 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 180 K C 2.044 178.656 176.600 0.019 0.000 1.048 180 K CA 1.516 57.810 56.287 0.013 0.000 0.928 180 K CB 0.034 32.542 32.500 0.014 0.000 0.713 180 K HN 0.029 nan 8.250 nan 0.000 0.442 181 E N 0.374 120.590 120.200 0.027 0.000 2.047 181 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 181 E C 2.067 178.686 176.600 0.030 0.000 0.987 181 E CA 0.911 57.335 56.400 0.039 0.000 0.799 181 E CB 0.018 29.759 29.700 0.068 0.000 0.752 181 E HN 0.293 nan 8.360 nan 0.000 0.449 182 L N 0.235 121.472 121.223 0.023 0.000 2.131 182 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 182 L C 2.316 179.194 176.870 0.013 0.000 1.092 182 L CA 0.571 55.422 54.840 0.017 0.000 0.759 182 L CB -0.216 41.850 42.059 0.012 0.000 0.903 182 L HN 0.300 nan 8.230 nan 0.000 0.435 183 M N -0.676 118.930 119.600 0.012 0.000 2.492 183 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 183 M C 0.600 176.906 176.300 0.009 0.000 1.090 183 M CA 0.559 55.864 55.300 0.009 0.000 1.110 183 M CB -0.802 31.803 32.600 0.007 0.000 1.407 183 M HN 0.160 nan 8.290 nan 0.000 0.470 184 E N 0.567 120.773 120.200 0.011 0.000 2.415 184 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 184 E C -0.227 176.377 176.600 0.007 0.000 0.995 184 E CA -0.089 56.317 56.400 0.009 0.000 0.915 184 E CB 1.444 31.150 29.700 0.011 0.000 0.951 184 E HN 0.031 nan 8.360 nan 0.000 0.449 185 V N 0.000 119.917 119.914 0.004 0.000 2.409 185 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 185 V CA 0.000 62.302 62.300 0.003 0.000 1.235 185 V CB 0.000 31.825 31.823 0.002 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556