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 1mhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDCSSED MDHGVLVVGY GFES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.663 177.584 0.131 0.000 1.274 1 A CA 0.000 52.101 52.037 0.107 0.000 0.836 1 A CB 0.000 19.081 19.000 0.136 0.000 0.831 2 P HA 0.274 nan 4.420 nan 0.000 0.269 2 P C 0.268 177.685 177.300 0.195 0.000 1.217 2 P CA -0.383 62.779 63.100 0.103 0.000 0.783 2 P CB 0.479 32.181 31.700 0.003 0.000 0.898 3 R N -0.136 120.448 120.500 0.140 0.000 2.092 3 R HA 0.082 4.422 4.340 0.000 0.000 0.231 3 R C 0.560 177.023 176.300 0.272 0.000 1.119 3 R CA 0.914 57.142 56.100 0.214 0.000 0.970 3 R CB -0.514 29.893 30.300 0.178 0.000 0.864 3 R HN 0.485 nan 8.270 nan 0.000 0.440 4 S N -0.430 115.282 115.700 0.019 0.000 2.541 4 S HA 0.561 5.031 4.470 0.000 0.000 0.280 4 S C -0.983 173.289 174.600 -0.546 0.000 1.112 4 S CA -0.697 57.360 58.200 -0.239 0.000 0.925 4 S CB 3.157 66.276 63.200 -0.135 0.000 1.067 4 S HN -0.139 nan 8.310 nan 0.000 0.479 5 V N 2.108 121.502 119.914 -0.866 0.000 2.808 5 V HA 0.616 4.736 4.120 0.000 0.000 0.308 5 V C -1.434 174.262 176.094 -0.663 0.000 1.099 5 V CA -0.618 61.169 62.300 -0.856 0.000 0.920 5 V CB 2.182 33.384 31.823 -1.035 0.000 1.014 5 V HN 0.912 nan 8.190 nan 0.000 0.425 6 D N 2.460 122.475 120.400 -0.642 0.000 2.328 6 D HA 0.245 4.885 4.640 0.000 0.000 0.243 6 D C 0.161 176.228 176.300 -0.387 0.000 1.324 6 D CA -0.426 53.334 54.000 -0.399 0.000 0.966 6 D CB 0.808 41.460 40.800 -0.248 0.000 1.324 6 D HN 0.507 nan 8.370 nan 0.000 0.549 7 W N 2.160 123.360 121.300 -0.166 0.000 2.468 7 W HA -0.024 4.636 4.660 0.000 0.000 0.262 7 W C 2.131 178.592 176.519 -0.097 0.000 1.241 7 W CA 0.029 57.243 57.345 -0.219 0.000 1.232 7 W CB 0.180 29.458 29.460 -0.303 0.000 1.124 7 W HN 0.248 nan 8.180 nan 0.000 0.597 8 R N 0.472 121.031 120.500 0.098 0.000 2.120 8 R HA -0.146 4.194 4.340 0.000 0.000 0.234 8 R C 1.666 177.988 176.300 0.036 0.000 1.123 8 R CA 1.482 57.619 56.100 0.063 0.000 0.975 8 R CB -0.435 29.880 30.300 0.025 0.000 0.866 8 R HN 0.353 nan 8.270 nan 0.000 0.446 9 E N 0.470 120.670 120.200 0.001 0.000 2.204 9 E HA -0.128 4.222 4.350 0.000 0.000 0.195 9 E C 1.057 177.691 176.600 0.057 0.000 0.990 9 E CA 0.779 57.176 56.400 -0.005 0.000 0.821 9 E CB 0.223 29.884 29.700 -0.064 0.000 0.750 9 E HN 0.128 nan 8.360 nan 0.000 0.477 10 K N -0.647 119.839 120.400 0.143 0.000 2.372 10 K HA 0.156 4.476 4.320 0.000 0.000 0.200 10 K C 0.903 177.666 176.600 0.272 0.000 1.022 10 K CA 0.558 57.023 56.287 0.297 0.000 1.125 10 K CB 1.095 33.897 32.500 0.503 0.000 0.855 10 K HN 0.213 nan 8.250 nan 0.000 0.524 11 G N 1.302 110.122 108.800 0.033 0.000 2.136 11 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 11 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 11 G C 0.366 174.721 174.900 -0.909 0.000 0.989 11 G CA 0.030 44.902 45.100 -0.380 0.000 0.682 11 G HN 0.292 nan 8.290 nan 0.000 0.522 12 Y N -0.422 119.556 120.300 -0.536 0.000 2.523 12 Y HA 0.409 4.959 4.550 0.000 0.000 0.279 12 Y C 1.430 177.208 175.900 -0.203 0.000 1.139 12 Y CA 0.384 58.248 58.100 -0.393 0.000 1.296 12 Y CB 0.708 39.123 38.460 -0.075 0.000 1.045 12 Y HN 0.213 nan 8.280 nan 0.000 0.538 13 V N 0.594 120.505 119.914 -0.005 0.000 2.540 13 V HA 0.319 4.439 4.120 0.000 0.000 0.302 13 V C 0.201 176.284 176.094 -0.018 0.000 1.035 13 V CA -1.196 61.115 62.300 0.020 0.000 0.873 13 V CB 1.498 33.361 31.823 0.068 0.000 0.992 13 V HN 0.179 nan 8.190 nan 0.000 0.428 14 T N 3.041 117.593 114.554 -0.003 0.000 2.816 14 T HA 0.537 4.887 4.350 0.000 0.000 0.282 14 T C -2.189 172.518 174.700 0.012 0.000 0.993 14 T CA -1.366 60.733 62.100 -0.002 0.000 0.994 14 T CB 0.719 69.591 68.868 0.007 0.000 1.025 14 T HN 0.472 nan 8.240 nan 0.000 0.529 15 P HA 0.212 nan 4.420 nan 0.000 0.270 15 P C -0.575 176.739 177.300 0.024 0.000 1.227 15 P CA -0.599 62.510 63.100 0.016 0.000 0.788 15 P CB 0.199 31.908 31.700 0.014 0.000 0.926 16 V N 1.911 121.836 119.914 0.019 0.000 2.585 16 V HA 0.020 4.140 4.120 0.000 0.000 0.296 16 V C 0.809 176.911 176.094 0.013 0.000 1.035 16 V CA 0.560 62.870 62.300 0.016 0.000 1.084 16 V CB -0.163 31.663 31.823 0.005 0.000 0.953 16 V HN 0.465 nan 8.190 nan 0.000 0.483 17 K N 3.313 123.722 120.400 0.014 0.000 2.210 17 K HA 0.465 4.785 4.320 0.000 0.000 0.236 17 K C -0.291 176.219 176.600 -0.150 0.000 1.016 17 K CA -0.955 55.338 56.287 0.009 0.000 0.913 17 K CB 0.824 33.437 32.500 0.190 0.000 1.141 17 K HN 0.544 nan 8.250 nan 0.000 0.462 18 N N 1.709 120.290 118.700 -0.197 0.000 2.540 18 N HA 0.009 4.749 4.740 0.000 0.000 0.275 18 N C 0.101 175.375 175.510 -0.393 0.000 1.053 18 N CA -0.164 52.729 53.050 -0.262 0.000 0.876 18 N CB 1.460 39.902 38.487 -0.075 0.000 1.284 18 N HN 0.665 nan 8.380 nan 0.000 0.518 19 Q N 2.412 121.772 119.800 -0.733 0.000 2.369 19 Q HA 0.135 4.475 4.340 0.000 0.000 0.206 19 Q C 0.937 176.975 176.000 0.063 0.000 0.963 19 Q CA 0.787 56.231 55.803 -0.599 0.000 0.894 19 Q CB -0.039 28.271 28.738 -0.713 0.000 0.965 19 Q HN 0.660 nan 8.270 nan 0.000 0.475 20 G N 1.767 110.566 108.800 -0.002 0.000 2.601 20 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 20 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 20 G C -0.546 174.375 174.900 0.035 0.000 1.294 20 G CA 0.055 45.185 45.100 0.050 0.000 0.912 20 G HN 0.469 nan 8.290 nan 0.000 0.574 21 Q N -0.326 119.496 119.800 0.036 0.000 3.184 21 Q HA 0.420 4.760 4.340 0.000 0.000 0.288 21 Q C 0.172 176.198 176.000 0.043 0.000 1.412 21 Q CA 0.523 56.341 55.803 0.025 0.000 0.991 21 Q CB 0.112 28.859 28.738 0.014 0.000 1.688 21 Q HN 1.133 nan 8.270 nan 0.000 0.554 22 c N -0.670 117.971 118.600 0.068 0.000 2.931 22 c HA 0.567 5.137 4.570 0.000 0.000 0.370 22 c C 0.815 174.974 174.090 0.115 0.000 1.071 22 c CA -0.425 55.966 56.329 0.103 0.000 1.266 22 c CB 1.302 43.902 42.510 0.150 0.000 1.691 22 c HN 0.762 nan 8.230 nan 0.000 0.511 23 G N 4.497 113.379 108.800 0.136 0.000 3.455 23 G HA2 0.410 4.371 3.960 0.000 0.000 0.250 23 G HA3 0.410 4.371 3.960 0.000 0.000 0.250 23 G C 0.474 175.519 174.900 0.241 0.000 1.071 23 G CA 0.623 45.826 45.100 0.172 0.000 1.812 23 G HN 1.253 nan 8.290 nan 0.000 0.643 27 A N 1.346 123.609 122.820 -0.929 0.000 1.930 27 A HA 0.060 4.380 4.320 0.000 0.000 0.217 27 A C 1.744 179.009 177.584 -0.531 0.000 1.175 27 A CA 1.852 53.378 52.037 -0.852 0.000 0.627 27 A CB -1.155 17.053 19.000 -1.320 0.000 0.815 27 A HN 0.167 nan 8.150 nan 0.000 0.443 28 F N 0.003 119.705 119.950 -0.414 0.000 2.146 28 F HA -0.107 4.420 4.527 0.000 0.000 0.298 28 F C 2.952 178.654 175.800 -0.163 0.000 1.096 28 F CA 1.475 59.311 58.000 -0.274 0.000 1.275 28 F CB -0.534 38.304 39.000 -0.269 0.000 1.008 28 F HN 0.256 nan 8.300 nan 0.000 0.480 29 S N -0.088 115.622 115.700 0.016 0.000 2.368 29 S HA -0.191 4.279 4.470 0.000 0.000 0.225 29 S C 2.302 176.925 174.600 0.039 0.000 1.030 29 S CA 1.200 59.408 58.200 0.013 0.000 0.999 29 S CB -0.546 62.644 63.200 -0.017 0.000 0.844 29 S HN 0.296 nan 8.310 nan 0.000 0.459 30 A N 0.901 123.700 122.820 -0.035 0.000 1.873 30 A HA -0.073 4.247 4.320 0.000 0.000 0.215 30 A C 2.486 180.160 177.584 0.151 0.000 1.186 30 A CA 2.372 54.417 52.037 0.014 0.000 0.616 30 A CB -1.682 17.177 19.000 -0.235 0.000 0.823 30 A HN 0.777 nan 8.150 nan 0.000 0.442 31 T N -2.567 111.978 114.554 -0.015 0.000 2.867 31 T HA 0.030 4.380 4.350 0.000 0.000 0.268 31 T C 1.874 176.591 174.700 0.029 0.000 1.057 31 T CA 1.555 63.643 62.100 -0.020 0.000 1.136 31 T CB -0.859 67.908 68.868 -0.168 0.000 0.874 31 T HN 0.417 nan 8.240 nan 0.000 0.466 32 G N 1.456 110.280 108.800 0.040 0.000 2.421 32 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 32 G HA3 0.041 4.001 3.960 0.000 0.000 0.216 32 G C 1.934 176.886 174.900 0.086 0.000 1.171 32 G CA 0.854 45.991 45.100 0.062 0.000 0.775 32 G HN 0.733 nan 8.290 nan 0.000 0.543 33 A N 0.209 123.107 122.820 0.131 0.000 1.930 33 A HA 0.162 4.482 4.320 0.000 0.000 0.217 33 A C 2.389 180.012 177.584 0.066 0.000 1.175 33 A CA 1.163 53.269 52.037 0.116 0.000 0.627 33 A CB -0.399 18.720 19.000 0.198 0.000 0.815 33 A HN 0.349 nan 8.150 nan 0.000 0.443 34 L N -0.763 120.526 121.223 0.110 0.000 2.056 34 L HA -0.182 4.158 4.340 0.000 0.000 0.207 34 L C 2.555 179.450 176.870 0.042 0.000 1.078 34 L CA 1.742 56.619 54.840 0.061 0.000 0.749 34 L CB -0.434 41.694 42.059 0.116 0.000 0.901 34 L HN 0.519 nan 8.230 nan 0.000 0.433 35 E N -0.546 119.685 120.200 0.051 0.000 2.085 35 E HA -0.219 4.131 4.350 0.000 0.000 0.194 35 E C 1.989 178.618 176.600 0.047 0.000 0.994 35 E CA 1.236 57.662 56.400 0.042 0.000 0.801 35 E CB -0.289 29.431 29.700 0.032 0.000 0.743 35 E HN 0.611 nan 8.360 nan 0.000 0.453 36 G N 0.474 109.309 108.800 0.058 0.000 2.402 36 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 36 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 36 G C 1.504 176.431 174.900 0.044 0.000 1.162 36 G CA 0.387 45.547 45.100 0.100 0.000 0.777 36 G HN 0.087 nan 8.290 nan 0.000 0.539 37 Q N -0.272 119.532 119.800 0.006 0.000 2.123 37 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 37 Q C 2.729 178.696 176.000 -0.055 0.000 0.966 37 Q CA 0.660 56.442 55.803 -0.036 0.000 0.845 37 Q CB -0.388 28.313 28.738 -0.062 0.000 0.907 37 Q HN 0.346 nan 8.270 nan 0.000 0.439 38 M N -0.416 119.168 119.600 -0.027 0.000 2.117 38 M HA -0.116 4.364 4.480 0.000 0.000 0.262 38 M C 2.057 178.317 176.300 -0.068 0.000 1.065 38 M CA 1.026 56.306 55.300 -0.032 0.000 1.114 38 M CB -1.133 31.471 32.600 0.006 0.000 1.361 38 M HN 0.134 nan 8.290 nan 0.000 0.408 39 F N 1.240 121.067 119.950 -0.206 0.000 2.134 39 F HA -0.223 4.304 4.527 0.000 0.000 0.299 39 F C 2.651 178.227 175.800 -0.373 0.000 1.097 39 F CA 1.935 59.756 58.000 -0.298 0.000 1.264 39 F CB -0.435 38.306 39.000 -0.431 0.000 1.001 39 F HN 0.113 nan 8.300 nan 0.000 0.479 40 R N 0.657 120.894 120.500 -0.438 0.000 2.127 40 R HA -0.203 4.137 4.340 0.000 0.000 0.238 40 R C 2.391 178.515 176.300 -0.293 0.000 1.134 40 R CA 1.880 57.745 56.100 -0.393 0.000 0.975 40 R CB -0.386 29.839 30.300 -0.124 0.000 0.865 40 R HN 0.361 nan 8.270 nan 0.000 0.447 41 K N -0.491 119.774 120.400 -0.225 0.000 2.076 41 K HA -0.066 4.254 4.320 0.000 0.000 0.204 41 K C 1.597 178.086 176.600 -0.184 0.000 1.051 41 K CA 1.720 57.910 56.287 -0.161 0.000 0.949 41 K CB 0.150 32.586 32.500 -0.105 0.000 0.726 41 K HN 0.364 nan 8.250 nan 0.000 0.443 42 T N -4.350 110.069 114.554 -0.225 0.000 3.001 42 T HA 0.236 4.586 4.350 0.000 0.000 0.251 42 T C 1.224 175.755 174.700 -0.281 0.000 1.040 42 T CA 0.574 62.557 62.100 -0.195 0.000 0.985 42 T CB 0.752 69.548 68.868 -0.120 0.000 1.011 42 T HN 0.363 nan 8.240 nan 0.000 0.509 43 G N 1.967 110.440 108.800 -0.545 0.000 2.179 43 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 43 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 43 G C 0.063 174.732 174.900 -0.386 0.000 0.977 43 G CA -0.063 44.615 45.100 -0.702 0.000 0.641 43 G HN 0.700 nan 8.290 nan 0.000 0.533 44 R N -0.519 119.886 120.500 -0.159 0.000 2.437 44 R HA 0.586 4.926 4.340 0.000 0.000 0.310 44 R C -0.924 175.530 176.300 0.257 0.000 0.955 44 R CA -0.968 55.191 56.100 0.097 0.000 0.851 44 R CB 2.003 32.322 30.300 0.033 0.000 1.161 44 R HN 0.173 nan 8.270 nan 0.000 0.446 45 L N 5.207 126.612 121.223 0.304 0.000 2.255 45 L HA 0.450 4.790 4.340 0.000 0.000 0.289 45 L C -0.917 175.999 176.870 0.077 0.000 1.046 45 L CA 0.020 54.959 54.840 0.165 0.000 0.816 45 L CB 0.544 42.599 42.059 -0.008 0.000 1.197 45 L HN 0.540 nan 8.230 nan 0.000 0.427 46 I N 3.624 124.232 120.570 0.062 0.000 2.466 46 I HA 0.275 4.445 4.170 0.000 0.000 0.289 46 I C 0.139 176.274 176.117 0.030 0.000 1.026 46 I CA -0.635 60.691 61.300 0.043 0.000 1.078 46 I CB 2.024 40.052 38.000 0.047 0.000 1.249 46 I HN 0.536 nan 8.210 nan 0.000 0.429 47 S N 6.601 122.313 115.700 0.020 0.000 2.533 47 S HA 0.408 4.878 4.470 0.000 0.000 0.282 47 S C -0.320 174.281 174.600 0.002 0.000 1.304 47 S CA -0.235 57.969 58.200 0.007 0.000 1.063 47 S CB 0.153 63.356 63.200 0.006 0.000 0.881 47 S HN 0.380 nan 8.310 nan 0.000 0.493 48 L N 3.640 124.850 121.223 -0.021 0.000 2.344 48 L HA 0.444 4.784 4.340 0.000 0.000 0.272 48 L C 0.595 177.408 176.870 -0.095 0.000 1.035 48 L CA -0.743 54.080 54.840 -0.027 0.000 0.807 48 L CB 1.651 43.702 42.059 -0.015 0.000 1.237 48 L HN 0.600 nan 8.230 nan 0.000 0.442 49 S N 0.547 116.201 115.700 -0.077 0.000 2.405 49 S HA 0.085 4.555 4.470 0.000 0.000 0.291 49 S C 0.749 175.172 174.600 -0.294 0.000 1.137 49 S CA -0.509 57.600 58.200 -0.153 0.000 1.061 49 S CB 0.362 63.499 63.200 -0.106 0.000 1.001 49 S HN 0.615 nan 8.310 nan 0.000 0.507 50 E N 3.269 123.208 120.200 -0.436 0.000 2.150 50 E HA -0.106 4.244 4.350 0.000 0.000 0.193 50 E C 1.903 178.267 176.600 -0.393 0.000 0.985 50 E CA 0.840 56.868 56.400 -0.619 0.000 0.814 50 E CB -0.114 28.819 29.700 -1.279 0.000 0.752 50 E HN 0.693 nan 8.360 nan 0.000 0.466 51 Q N 0.746 120.406 119.800 -0.233 0.000 2.084 51 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 51 Q C 1.736 177.414 176.000 -0.536 0.000 0.978 51 Q CA 1.880 57.557 55.803 -0.210 0.000 0.844 51 Q CB -0.363 28.340 28.738 -0.059 0.000 0.898 51 Q HN 0.403 nan 8.270 nan 0.000 0.426 52 N N -1.238 116.908 118.700 -0.922 0.000 2.061 52 N HA -0.179 4.561 4.740 0.000 0.000 0.193 52 N C 1.556 176.846 175.510 -0.367 0.000 1.030 52 N CA 1.295 53.855 53.050 -0.817 0.000 0.856 52 N CB -0.080 38.140 38.487 -0.446 0.000 1.023 52 N HN 0.265 nan 8.380 nan 0.000 0.424 53 L N 0.023 121.062 121.223 -0.306 0.000 2.056 53 L HA -0.118 4.222 4.340 0.000 0.000 0.207 53 L C 2.354 179.187 176.870 -0.061 0.000 1.078 53 L CA 0.644 55.349 54.840 -0.226 0.000 0.749 53 L CB -0.466 41.487 42.059 -0.176 0.000 0.901 53 L HN 0.103 nan 8.230 nan 0.000 0.433 54 V N 0.022 119.875 119.914 -0.102 0.000 2.295 54 V HA -0.292 3.828 4.120 0.000 0.000 0.246 54 V C 2.020 178.158 176.094 0.072 0.000 1.049 54 V CA 2.011 64.359 62.300 0.080 0.000 1.024 54 V CB -0.497 31.338 31.823 0.019 0.000 0.648 54 V HN 0.455 nan 8.190 nan 0.000 0.447 55 D N -0.993 119.403 120.400 -0.007 0.000 2.234 55 D HA -0.057 4.583 4.640 0.000 0.000 0.205 55 D C 1.824 178.119 176.300 -0.009 0.000 0.962 55 D CA 1.382 55.404 54.000 0.036 0.000 0.855 55 D CB -0.085 40.795 40.800 0.133 0.000 0.951 55 D HN 0.517 nan 8.370 nan 0.000 0.500 56 c N 0.183 118.697 118.600 -0.144 0.000 3.188 56 c HA 0.134 4.704 4.570 0.000 0.000 0.315 56 c C 1.961 175.782 174.090 -0.448 0.000 1.285 56 c CA -0.169 56.018 56.329 -0.236 0.000 1.729 56 c CB -0.529 41.849 42.510 -0.220 0.000 2.257 56 c HN 0.238 nan 8.230 nan 0.000 0.645 57 S N 0.949 116.340 115.700 -0.514 0.000 2.679 57 S HA 0.209 4.679 4.470 0.000 0.000 0.233 57 S C 1.479 175.970 174.600 -0.183 0.000 0.951 57 S CA 0.597 58.564 58.200 -0.388 0.000 0.973 57 S CB -0.341 62.672 63.200 -0.311 0.000 0.778 57 S HN 0.568 nan 8.310 nan 0.000 0.477 58 G N 3.078 111.799 108.800 -0.131 0.000 2.418 58 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 58 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 58 G C -0.695 174.132 174.900 -0.122 0.000 1.158 58 G CA 0.523 45.556 45.100 -0.111 0.000 0.771 58 G HN 0.525 nan 8.290 nan 0.000 0.545 59 P HA -0.089 nan 4.420 nan 0.000 0.216 59 P C 1.550 178.766 177.300 -0.139 0.000 1.150 59 P CA 1.084 64.141 63.100 -0.073 0.000 0.843 59 P CB 0.041 31.736 31.700 -0.009 0.000 0.787 60 Q N -2.004 117.700 119.800 -0.160 0.000 2.472 60 Q HA 0.217 4.557 4.340 0.000 0.000 0.208 60 Q C 1.500 177.066 176.000 -0.724 0.000 0.958 60 Q CA 1.178 56.809 55.803 -0.287 0.000 0.932 60 Q CB -0.522 28.151 28.738 -0.108 0.000 1.007 60 Q HN 0.291 nan 8.270 nan 0.000 0.508 61 G N -1.128 107.336 108.800 -0.560 0.000 2.255 61 G HA2 -0.181 3.779 3.960 0.000 0.000 0.196 61 G HA3 -0.181 3.779 3.960 0.000 0.000 0.196 61 G C 0.032 174.746 174.900 -0.309 0.000 0.998 61 G CA -0.454 44.255 45.100 -0.650 0.000 0.656 61 G HN 0.212 nan 8.290 nan 0.000 0.490 62 N N 1.079 119.596 118.700 -0.305 0.000 2.444 62 N HA 0.398 5.138 4.740 0.000 0.000 0.255 62 N C 0.272 175.620 175.510 -0.269 0.000 1.255 62 N CA 0.203 52.998 53.050 -0.424 0.000 0.933 62 N CB 0.649 38.648 38.487 -0.813 0.000 1.143 62 N HN 0.232 nan 8.380 nan 0.000 0.453 63 E N 0.562 120.611 120.200 -0.252 0.000 2.815 63 E HA 0.208 4.558 4.350 0.000 0.000 0.211 63 E C 1.095 177.734 176.600 0.065 0.000 1.004 63 E CA -0.438 55.918 56.400 -0.073 0.000 1.173 63 E CB -0.112 29.552 29.700 -0.060 0.000 1.163 63 E HN 0.820 nan 8.360 nan 0.000 0.449 64 G N 1.239 110.146 108.800 0.179 0.000 2.660 64 G HA2 -0.429 3.531 3.960 0.000 0.000 0.321 64 G HA3 -0.429 3.531 3.960 0.000 0.000 0.321 64 G C 1.228 176.368 174.900 0.401 0.000 1.246 64 G CA 0.601 45.899 45.100 0.331 0.000 1.000 64 G HN 0.470 nan 8.290 nan 0.000 0.550 65 c N 1.635 120.376 118.600 0.236 0.000 2.522 65 c HA 0.158 4.728 4.570 0.000 0.000 0.271 65 c C 2.254 176.454 174.090 0.183 0.000 1.425 65 c CA 0.816 57.269 56.329 0.207 0.000 1.751 65 c CB -1.402 41.183 42.510 0.124 0.000 1.775 65 c HN 0.568 nan 8.230 nan 0.000 0.557 66 N N 0.668 119.464 118.700 0.159 0.000 2.336 66 N HA 0.238 4.978 4.740 0.000 0.000 0.189 66 N C 0.822 176.391 175.510 0.100 0.000 1.113 66 N CA 0.931 54.041 53.050 0.100 0.000 0.858 66 N CB 0.563 39.081 38.487 0.052 0.000 0.970 66 N HN 0.644 nan 8.380 nan 0.000 0.471 67 G N -1.162 107.752 108.800 0.190 0.000 2.381 67 G HA2 0.345 4.305 3.960 0.000 0.000 0.672 67 G HA3 0.345 4.305 3.960 0.000 0.000 0.672 67 G C -0.609 174.073 174.900 -0.364 0.000 1.324 67 G CA -0.531 44.628 45.100 0.099 0.000 0.975 67 G HN 0.475 nan 8.290 nan 0.000 0.593 68 G N -1.700 106.706 108.800 -0.656 0.000 2.317 68 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 68 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 68 G C -1.736 172.749 174.900 -0.692 0.000 1.287 68 G CA -0.248 44.172 45.100 -1.133 0.000 0.850 68 G HN 1.352 nan 8.290 nan 0.000 0.515 69 L N 0.186 121.014 121.223 -0.658 0.000 2.401 69 L HA 0.423 4.763 4.340 0.000 0.000 0.266 69 L C 1.134 177.794 176.870 -0.350 0.000 0.991 69 L CA -1.028 53.526 54.840 -0.475 0.000 0.818 69 L CB 2.172 43.736 42.059 -0.826 0.000 1.321 69 L HN 0.583 nan 8.230 nan 0.000 0.413 70 M N 0.338 119.755 119.600 -0.305 0.000 2.117 70 M HA -0.143 4.337 4.480 0.000 0.000 0.262 70 M C 1.358 177.090 176.300 -0.948 0.000 1.065 70 M CA 1.607 56.582 55.300 -0.542 0.000 1.114 70 M CB -0.424 31.901 32.600 -0.459 0.000 1.361 70 M HN 0.557 nan 8.290 nan 0.000 0.408 71 D N -0.932 119.044 120.400 -0.706 0.000 2.149 71 D HA -0.169 4.471 4.640 0.000 0.000 0.198 71 D C 1.962 177.916 176.300 -0.577 0.000 0.990 71 D CA 1.312 54.783 54.000 -0.882 0.000 0.839 71 D CB -0.293 39.946 40.800 -0.935 0.000 0.948 71 D HN 0.334 nan 8.370 nan 0.000 0.460 72 Y N 1.014 121.055 120.300 -0.431 0.000 2.224 72 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 72 Y C 2.441 178.245 175.900 -0.160 0.000 1.146 72 Y CA 0.256 58.200 58.100 -0.261 0.000 1.182 72 Y CB -1.040 37.246 38.460 -0.291 0.000 0.983 72 Y HN -0.078 nan 8.280 nan 0.000 0.524 73 A N -0.273 122.511 122.820 -0.061 0.000 1.898 73 A HA -0.135 4.185 4.320 0.000 0.000 0.216 73 A C 1.965 179.623 177.584 0.124 0.000 1.181 73 A CA 1.344 53.411 52.037 0.050 0.000 0.620 73 A CB -1.168 17.836 19.000 0.007 0.000 0.819 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 F N -0.055 119.928 119.950 0.055 0.000 2.171 74 F HA -0.144 4.383 4.527 0.000 0.000 0.300 74 F C 2.494 178.382 175.800 0.146 0.000 1.090 74 F CA 1.451 59.498 58.000 0.078 0.000 1.293 74 F CB -1.083 37.938 39.000 0.035 0.000 1.013 74 F HN 0.285 nan 8.300 nan 0.000 0.486 75 Q N -0.401 119.589 119.800 0.315 0.000 2.124 75 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 75 Q C 2.152 178.263 176.000 0.186 0.000 0.977 75 Q CA 1.599 57.582 55.803 0.299 0.000 0.850 75 Q CB -0.860 28.050 28.738 0.287 0.000 0.901 75 Q HN 0.524 nan 8.270 nan 0.000 0.429 76 Y N -0.483 119.862 120.300 0.076 0.000 2.145 76 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 76 Y C 1.859 177.765 175.900 0.009 0.000 1.145 76 Y CA 1.735 59.847 58.100 0.020 0.000 1.148 76 Y CB -0.470 37.994 38.460 0.005 0.000 0.981 76 Y HN -0.021 nan 8.280 nan 0.000 0.507 77 V N 1.166 121.026 119.914 -0.090 0.000 2.287 77 V HA -0.385 3.735 4.120 0.000 0.000 0.248 77 V C 2.490 178.472 176.094 -0.187 0.000 1.053 77 V CA 2.420 64.606 62.300 -0.190 0.000 1.027 77 V CB -0.967 30.902 31.823 0.077 0.000 0.646 77 V HN 0.547 nan 8.190 nan 0.000 0.447 78 Q N -0.278 119.496 119.800 -0.044 0.000 2.050 78 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 78 Q C 2.011 177.958 176.000 -0.088 0.000 0.980 78 Q CA 2.159 57.946 55.803 -0.026 0.000 0.840 78 Q CB -0.144 28.629 28.738 0.060 0.000 0.898 78 Q HN 0.652 nan 8.270 nan 0.000 0.424 79 D N 0.055 120.388 120.400 -0.111 0.000 2.117 79 D HA -0.152 4.488 4.640 0.000 0.000 0.197 79 D C 1.544 177.721 176.300 -0.205 0.000 0.987 79 D CA 1.267 55.195 54.000 -0.120 0.000 0.829 79 D CB -0.457 40.293 40.800 -0.083 0.000 0.961 79 D HN 0.281 nan 8.370 nan 0.000 0.460 80 N N -0.337 118.111 118.700 -0.420 0.000 2.331 80 N HA -0.060 4.680 4.740 0.000 0.000 0.180 80 N C 1.118 176.435 175.510 -0.323 0.000 1.019 80 N CA 1.464 54.202 53.050 -0.520 0.000 0.881 80 N CB 0.121 37.928 38.487 -1.134 0.000 0.972 80 N HN 0.204 nan 8.380 nan 0.000 0.435 81 G N -2.167 106.495 108.800 -0.230 0.000 2.143 81 G HA2 -0.050 3.910 3.960 0.000 0.000 0.249 81 G HA3 -0.050 3.910 3.960 0.000 0.000 0.249 81 G C 0.313 175.183 174.900 -0.051 0.000 0.981 81 G CA 0.417 45.458 45.100 -0.097 0.000 0.665 81 G HN 0.862 nan 8.290 nan 0.000 0.528 82 G N -1.773 106.946 108.800 -0.134 0.000 2.313 82 G HA2 0.620 4.580 3.960 0.000 0.000 0.296 82 G HA3 0.620 4.580 3.960 0.000 0.000 0.296 82 G C -2.002 172.884 174.900 -0.024 0.000 1.356 82 G CA 0.027 45.133 45.100 0.011 0.000 0.833 82 G HN 1.520 nan 8.290 nan 0.000 0.552 83 L N 0.465 121.808 121.223 0.200 0.000 2.543 83 L HA 0.588 4.928 4.340 0.000 0.000 0.265 83 L C -1.181 175.888 176.870 0.332 0.000 0.945 83 L CA -0.679 54.319 54.840 0.262 0.000 0.869 83 L CB 2.070 44.225 42.059 0.161 0.000 1.294 83 L HN 0.570 nan 8.230 nan 0.000 0.405 84 D N 1.815 122.470 120.400 0.426 0.000 2.362 84 D HA 0.279 4.919 4.640 0.000 0.000 0.242 84 D C 0.103 176.523 176.300 0.201 0.000 1.132 84 D CA 0.237 54.441 54.000 0.340 0.000 0.907 84 D CB 1.262 42.341 40.800 0.465 0.000 1.195 84 D HN 0.645 nan 8.370 nan 0.000 0.429 85 S N 0.364 116.161 115.700 0.162 0.000 2.584 85 S HA 0.002 4.472 4.470 0.000 0.000 0.270 85 S C 1.148 175.792 174.600 0.073 0.000 1.346 85 S CA -0.495 57.759 58.200 0.090 0.000 1.018 85 S CB 1.488 64.726 63.200 0.063 0.000 0.899 85 S HN 0.441 nan 8.310 nan 0.000 0.542 86 E N 0.922 121.142 120.200 0.035 0.000 2.118 86 E HA -0.218 4.132 4.350 0.000 0.000 0.195 86 E C 1.891 178.516 176.600 0.042 0.000 0.992 86 E CA 1.954 58.370 56.400 0.027 0.000 0.804 86 E CB -0.307 29.395 29.700 0.004 0.000 0.741 86 E HN 0.891 nan 8.360 nan 0.000 0.458 87 E N -0.351 119.858 120.200 0.016 0.000 2.077 87 E HA -0.191 4.159 4.350 0.000 0.000 0.193 87 E C 1.875 178.438 176.600 -0.061 0.000 0.989 87 E CA 1.645 58.036 56.400 -0.014 0.000 0.800 87 E CB -0.223 29.461 29.700 -0.026 0.000 0.746 87 E HN 0.345 nan 8.360 nan 0.000 0.452 88 S N -1.066 114.572 115.700 -0.102 0.000 2.461 88 S HA -0.128 4.342 4.470 0.000 0.000 0.228 88 S C 0.562 175.109 174.600 -0.087 0.000 1.005 88 S CA 0.229 58.259 58.200 -0.283 0.000 0.942 88 S CB 0.073 62.993 63.200 -0.466 0.000 0.776 88 S HN 0.384 nan 8.310 nan 0.000 0.514 89 Y N 2.417 122.679 120.300 -0.064 0.000 2.513 89 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 89 Y C -3.093 172.820 175.900 0.022 0.000 1.075 89 Y CA -3.451 54.652 58.100 0.005 0.000 1.190 89 Y CB 0.599 39.099 38.460 0.068 0.000 1.111 89 Y HN 0.090 nan 8.280 nan 0.000 0.644 90 P HA -0.077 nan 4.420 nan 0.000 0.267 90 P C -0.796 176.635 177.300 0.218 0.000 1.201 90 P CA 0.384 63.589 63.100 0.175 0.000 0.775 90 P CB 0.467 32.230 31.700 0.104 0.000 0.854 91 Y N 2.033 122.365 120.300 0.053 0.000 2.442 91 Y HA 0.050 4.600 4.550 0.000 0.000 0.330 91 Y C 1.247 177.188 175.900 0.067 0.000 1.129 91 Y CA 0.431 58.558 58.100 0.045 0.000 1.365 91 Y CB 0.470 38.975 38.460 0.076 0.000 1.233 91 Y HN 0.489 nan 8.280 nan 0.000 0.529 92 E N 4.020 123.902 120.200 -0.529 0.000 2.490 92 E HA 0.288 4.638 4.350 0.000 0.000 0.209 92 E C 0.821 177.067 176.600 -0.589 0.000 0.971 92 E CA 0.420 56.577 56.400 -0.405 0.000 0.988 92 E CB 0.386 29.989 29.700 -0.163 0.000 1.029 92 E HN 0.824 nan 8.360 nan 0.000 0.496 93 A N 1.244 123.355 122.820 -1.182 0.000 2.887 93 A HA -0.185 4.135 4.320 0.000 0.000 0.257 93 A C 0.472 177.929 177.584 -0.212 0.000 1.372 93 A CA 1.522 53.176 52.037 -0.639 0.000 0.879 93 A CB -2.111 16.706 19.000 -0.305 0.000 1.082 93 A HN 0.262 nan 8.150 nan 0.000 0.703 94 T N -1.393 113.053 114.554 -0.180 0.000 2.942 94 T HA 0.460 4.810 4.350 0.000 0.000 0.327 94 T C -0.936 173.750 174.700 -0.023 0.000 1.360 94 T CA 0.207 62.272 62.100 -0.058 0.000 1.055 94 T CB 1.396 70.235 68.868 -0.049 0.000 1.261 94 T HN 0.627 nan 8.240 nan 0.000 0.485 95 E N 2.389 122.602 120.200 0.021 0.000 2.360 95 E HA 0.309 4.659 4.350 0.000 0.000 0.269 95 E C -0.252 176.369 176.600 0.036 0.000 1.022 95 E CA -0.107 56.318 56.400 0.041 0.000 0.887 95 E CB 0.496 30.232 29.700 0.059 0.000 0.990 95 E HN 0.487 nan 8.360 nan 0.000 0.426 96 E N 1.475 121.707 120.200 0.053 0.000 2.423 96 E HA 0.200 4.550 4.350 0.000 0.000 0.269 96 E C -0.785 175.860 176.600 0.076 0.000 0.948 96 E CA -0.796 55.639 56.400 0.059 0.000 0.802 96 E CB 1.331 31.073 29.700 0.070 0.000 1.339 96 E HN 0.570 nan 8.360 nan 0.000 0.445 97 S N -0.558 115.183 115.700 0.069 0.000 2.562 97 S HA 0.028 4.498 4.470 0.000 0.000 0.281 97 S C 0.635 175.308 174.600 0.121 0.000 1.333 97 S CA -0.807 57.438 58.200 0.075 0.000 1.052 97 S CB 0.374 63.607 63.200 0.054 0.000 0.884 97 S HN 0.627 nan 8.310 nan 0.000 0.506 98 c N 3.971 122.651 118.600 0.132 0.000 2.592 98 c HA 0.229 4.799 4.570 0.000 0.000 0.408 98 c C 0.949 175.167 174.090 0.214 0.000 1.436 98 c CA -0.108 56.344 56.329 0.206 0.000 1.595 98 c CB -1.480 41.134 42.510 0.173 0.000 2.487 98 c HN 0.974 nan 8.230 nan 0.000 0.610 99 K N 4.830 125.399 120.400 0.283 0.000 2.646 99 K HA 0.059 4.379 4.320 0.000 0.000 0.206 99 K C -0.359 176.305 176.600 0.107 0.000 1.069 99 K CA -0.354 55.962 56.287 0.048 0.000 1.067 99 K CB 0.286 32.638 32.500 -0.246 0.000 0.807 99 K HN 0.793 nan 8.250 nan 0.000 0.482 100 Y N 2.538 123.018 120.300 0.300 0.000 2.712 100 Y HA -0.055 4.495 4.550 0.000 0.000 0.333 100 Y C -0.154 175.844 175.900 0.163 0.000 1.225 100 Y CA 0.214 58.517 58.100 0.339 0.000 1.499 100 Y CB 0.299 38.960 38.460 0.334 0.000 1.288 100 Y HN 0.087 nan 8.280 nan 0.000 0.575 101 N N 8.363 126.668 118.700 -0.659 0.000 2.504 101 N HA 0.293 5.033 4.740 0.000 0.000 0.280 101 N C -2.269 172.666 175.510 -0.959 0.000 1.052 101 N CA -2.420 50.230 53.050 -0.667 0.000 0.887 101 N CB 1.967 40.194 38.487 -0.433 0.000 1.323 101 N HN 0.364 nan 8.380 nan 0.000 0.509 102 P HA -0.200 nan 4.420 nan 0.000 0.218 102 P C 0.970 178.111 177.300 -0.265 0.000 1.146 102 P CA 1.135 63.993 63.100 -0.403 0.000 0.813 102 P CB 0.612 32.247 31.700 -0.108 0.000 0.778 103 K N -0.502 119.661 120.400 -0.396 0.000 2.209 103 K HA -0.152 4.168 4.320 0.000 0.000 0.204 103 K C 1.206 177.682 176.600 -0.207 0.000 1.048 103 K CA 1.184 57.264 56.287 -0.345 0.000 0.940 103 K CB -0.309 31.887 32.500 -0.506 0.000 0.729 103 K HN 0.103 nan 8.250 nan 0.000 0.451 104 Y N 0.218 120.465 120.300 -0.087 0.000 2.468 104 Y HA 0.232 4.782 4.550 0.000 0.000 0.268 104 Y C 0.608 176.523 175.900 0.025 0.000 1.177 104 Y CA -0.570 57.513 58.100 -0.027 0.000 1.265 104 Y CB -0.070 38.377 38.460 -0.021 0.000 1.103 104 Y HN -0.104 nan 8.280 nan 0.000 0.522 105 S N 1.024 116.811 115.700 0.144 0.000 2.531 105 S HA 0.280 4.750 4.470 0.000 0.000 0.279 105 S C 0.935 175.621 174.600 0.143 0.000 1.305 105 S CA -0.088 58.230 58.200 0.198 0.000 1.058 105 S CB 0.548 63.888 63.200 0.233 0.000 0.899 105 S HN 0.266 nan 8.310 nan 0.000 0.493 106 V N 2.088 122.084 119.914 0.136 0.000 3.398 106 V HA 0.764 4.884 4.120 0.000 0.000 0.298 106 V C 0.226 176.365 176.094 0.075 0.000 1.496 106 V CA 0.230 62.585 62.300 0.092 0.000 1.044 106 V CB -0.628 31.244 31.823 0.083 0.000 0.880 106 V HN 0.899 nan 8.190 nan 0.000 0.443 107 A N 0.430 123.303 122.820 0.088 0.000 2.594 107 A HA 0.843 5.163 4.320 0.000 0.000 0.291 107 A C -1.015 176.606 177.584 0.062 0.000 1.105 107 A CA -0.478 51.598 52.037 0.065 0.000 0.694 107 A CB 2.087 21.129 19.000 0.069 0.000 1.291 107 A HN 0.414 nan 8.150 nan 0.000 0.410 108 N N -0.693 118.030 118.700 0.038 0.000 3.127 108 N HA 0.512 5.252 4.740 0.000 0.000 0.239 108 N C -2.494 173.024 175.510 0.013 0.000 1.407 108 N CA -0.269 52.794 53.050 0.023 0.000 0.891 108 N CB 1.885 40.380 38.487 0.014 0.000 1.447 108 N HN 0.872 nan 8.380 nan 0.000 0.507 109 D N -0.979 119.428 120.400 0.012 0.000 2.599 109 D HA 0.353 4.994 4.640 0.000 0.000 0.252 109 D C -0.867 175.439 176.300 0.011 0.000 1.232 109 D CA -0.427 53.575 54.000 0.005 0.000 0.819 109 D CB 1.198 41.999 40.800 0.002 0.000 1.401 109 D HN 0.501 nan 8.370 nan 0.000 0.429 110 T N -0.758 113.795 114.554 -0.002 0.000 3.268 110 T HA 0.682 5.032 4.350 0.000 0.000 0.258 110 T C 0.827 175.524 174.700 -0.005 0.000 0.966 110 T CA 0.224 62.321 62.100 -0.005 0.000 0.952 110 T CB -0.841 68.014 68.868 -0.022 0.000 1.132 110 T HN 1.282 nan 8.240 nan 0.000 0.536 111 G N 0.800 109.631 108.800 0.051 0.000 2.409 111 G HA2 0.441 4.401 3.960 0.000 0.000 0.421 111 G HA3 0.441 4.401 3.960 0.000 0.000 0.421 111 G C -0.843 174.133 174.900 0.126 0.000 1.259 111 G CA -0.290 44.843 45.100 0.054 0.000 1.011 111 G HN 1.363 nan 8.290 nan 0.000 0.497 112 F N -2.542 117.410 119.950 0.003 0.000 2.662 112 F HA 0.832 5.359 4.527 0.000 0.000 0.312 112 F C -0.594 175.202 175.800 -0.007 0.000 1.113 112 F CA -1.589 56.387 58.000 -0.040 0.000 0.951 112 F CB 1.563 40.620 39.000 0.095 0.000 1.344 112 F HN 0.608 nan 8.300 nan 0.000 0.462 113 V N 1.605 121.602 119.914 0.138 0.000 2.409 113 V HA 0.320 4.440 4.120 0.000 0.000 0.291 113 V C -1.097 175.111 176.094 0.189 0.000 1.020 113 V CA -0.658 61.685 62.300 0.073 0.000 0.848 113 V CB 1.398 33.233 31.823 0.019 0.000 0.990 113 V HN 0.691 nan 8.190 nan 0.000 0.430 114 D N 5.031 125.536 120.400 0.175 0.000 2.313 114 D HA 0.403 5.043 4.640 0.000 0.000 0.239 114 D C 0.125 176.483 176.300 0.096 0.000 1.142 114 D CA 0.016 54.122 54.000 0.175 0.000 0.847 114 D CB 1.734 42.643 40.800 0.181 0.000 1.082 114 D HN 0.364 nan 8.370 nan 0.000 0.480 115 I N 3.423 124.045 120.570 0.086 0.000 2.634 115 I HA 0.073 4.243 4.170 0.000 0.000 0.284 115 I C -1.693 174.452 176.117 0.046 0.000 1.124 115 I CA -1.483 59.852 61.300 0.059 0.000 1.417 115 I CB 0.077 38.112 38.000 0.059 0.000 1.396 115 I HN 0.064 nan 8.210 nan 0.000 0.571 116 P HA -0.011 nan 4.420 nan 0.000 0.266 116 P C -0.766 176.548 177.300 0.024 0.000 1.193 116 P CA -0.089 63.026 63.100 0.026 0.000 0.770 116 P CB 0.298 32.010 31.700 0.019 0.000 0.836 117 K N 2.398 122.810 120.400 0.020 0.000 2.715 117 K HA 0.082 4.402 4.320 0.000 0.000 0.248 117 K C 0.064 176.671 176.600 0.012 0.000 1.276 117 K CA 0.183 56.480 56.287 0.016 0.000 1.209 117 K CB -0.254 32.254 32.500 0.013 0.000 1.509 117 K HN 0.360 nan 8.250 nan 0.000 0.261 118 Q N -0.061 119.745 119.800 0.011 0.000 2.315 118 Q HA 0.128 4.468 4.340 0.000 0.000 0.273 118 Q C 0.042 176.043 176.000 0.000 0.000 1.053 118 Q CA -0.395 55.411 55.803 0.005 0.000 0.817 118 Q CB 1.709 30.449 28.738 0.003 0.000 1.326 118 Q HN 0.199 nan 8.270 nan 0.000 0.423 119 E N 1.594 121.791 120.200 -0.005 0.000 2.110 119 E HA -0.258 4.093 4.350 0.000 0.000 0.193 119 E C 1.473 178.049 176.600 -0.040 0.000 0.988 119 E CA 1.555 57.944 56.400 -0.018 0.000 0.804 119 E CB 0.141 29.831 29.700 -0.018 0.000 0.745 119 E HN 0.681 nan 8.360 nan 0.000 0.458 120 K N 0.883 121.262 120.400 -0.034 0.000 2.097 120 K HA 0.001 4.321 4.320 0.000 0.000 0.206 120 K C 2.074 178.657 176.600 -0.029 0.000 1.049 120 K CA 1.364 57.626 56.287 -0.043 0.000 0.933 120 K CB -0.880 31.603 32.500 -0.027 0.000 0.717 120 K HN 0.215 nan 8.250 nan 0.000 0.442 121 A N 0.449 123.263 122.820 -0.010 0.000 1.930 121 A HA 0.126 4.446 4.320 0.000 0.000 0.217 121 A C 2.363 179.956 177.584 0.015 0.000 1.175 121 A CA 1.564 53.605 52.037 0.007 0.000 0.627 121 A CB -0.341 18.668 19.000 0.013 0.000 0.815 121 A HN 0.513 nan 8.150 nan 0.000 0.443 122 L N -0.547 120.680 121.223 0.008 0.000 2.046 122 L HA -0.117 4.223 4.340 0.000 0.000 0.208 122 L C 2.464 179.346 176.870 0.020 0.000 1.077 122 L CA 2.563 57.417 54.840 0.024 0.000 0.747 122 L CB -0.538 41.533 42.059 0.020 0.000 0.896 122 L HN 0.542 nan 8.230 nan 0.000 0.432 123 M N -0.870 118.695 119.600 -0.058 0.000 2.108 123 M HA -0.272 4.209 4.480 0.000 0.000 0.261 123 M C 2.158 178.469 176.300 0.018 0.000 1.066 123 M CA 1.909 57.117 55.300 -0.152 0.000 1.107 123 M CB -0.174 32.218 32.600 -0.346 0.000 1.356 123 M HN 0.180 nan 8.290 nan 0.000 0.406 124 K N 0.187 120.603 120.400 0.027 0.000 2.057 124 K HA -0.109 4.211 4.320 0.000 0.000 0.207 124 K C 2.063 178.731 176.600 0.112 0.000 1.049 124 K CA 1.413 57.744 56.287 0.074 0.000 0.931 124 K CB -0.345 32.183 32.500 0.046 0.000 0.714 124 K HN 0.487 nan 8.250 nan 0.000 0.440 125 A N 1.138 124.017 122.820 0.097 0.000 1.877 125 A HA -0.126 4.194 4.320 0.000 0.000 0.216 125 A C 2.399 180.082 177.584 0.166 0.000 1.186 125 A CA 1.461 53.561 52.037 0.106 0.000 0.620 125 A CB -0.722 18.327 19.000 0.081 0.000 0.822 125 A HN 0.067 nan 8.150 nan 0.000 0.443 126 V N -0.095 119.954 119.914 0.224 0.000 2.343 126 V HA -0.252 3.868 4.120 0.000 0.000 0.247 126 V C 3.025 179.435 176.094 0.527 0.000 1.051 126 V CA 1.966 64.486 62.300 0.366 0.000 1.036 126 V CB -1.224 30.850 31.823 0.418 0.000 0.654 126 V HN 0.619 nan 8.190 nan 0.000 0.451 127 A N 0.513 123.588 122.820 0.425 0.000 1.930 127 A HA -0.183 4.137 4.320 0.000 0.000 0.217 127 A C 2.404 180.216 177.584 0.381 0.000 1.175 127 A CA 2.383 54.642 52.037 0.371 0.000 0.627 127 A CB -0.647 18.533 19.000 0.299 0.000 0.815 127 A HN 0.639 nan 8.150 nan 0.000 0.443 128 T N -4.738 109.982 114.554 0.276 0.000 3.015 128 T HA 0.211 4.561 4.350 0.000 0.000 0.250 128 T C 1.429 176.208 174.700 0.132 0.000 1.057 128 T CA 0.958 63.179 62.100 0.201 0.000 1.066 128 T CB 0.249 69.193 68.868 0.127 0.000 0.959 128 T HN 0.028 nan 8.240 nan 0.000 0.488 129 V N 0.719 120.684 119.914 0.086 0.000 2.627 129 V HA 0.621 4.741 4.120 0.000 0.000 0.239 129 V C 1.634 177.563 176.094 -0.276 0.000 1.077 129 V CA 0.983 63.258 62.300 -0.042 0.000 1.103 129 V CB -0.216 31.598 31.823 -0.014 0.000 0.802 129 V HN 0.936 nan 8.190 nan 0.000 0.482 130 G N -0.275 108.270 108.800 -0.425 0.000 2.270 130 G HA2 0.028 3.988 3.960 0.000 0.000 0.268 130 G HA3 0.028 3.988 3.960 0.000 0.000 0.268 130 G C -3.230 171.361 174.900 -0.514 0.000 1.312 130 G CA -0.733 43.632 45.100 -1.225 0.000 1.050 130 G HN 0.134 nan 8.290 nan 0.000 0.474 131 P HA 0.426 nan 4.420 nan 0.000 0.265 131 P C -0.235 177.082 177.300 0.029 0.000 1.193 131 P CA 0.081 63.179 63.100 -0.004 0.000 0.765 131 P CB 0.441 32.168 31.700 0.046 0.000 0.823 132 I N 1.754 122.377 120.570 0.089 0.000 2.433 132 I HA 0.199 4.369 4.170 0.000 0.000 0.292 132 I C 0.423 176.605 176.117 0.107 0.000 1.001 132 I CA -0.513 60.843 61.300 0.093 0.000 1.119 132 I CB 1.522 39.584 38.000 0.102 0.000 1.289 132 I HN 0.177 nan 8.210 nan 0.000 0.438 133 S N 5.100 120.885 115.700 0.140 0.000 2.531 133 S HA 0.523 4.993 4.470 0.000 0.000 0.279 133 S C 0.066 174.717 174.600 0.084 0.000 1.305 133 S CA -0.468 57.812 58.200 0.133 0.000 1.058 133 S CB 0.923 64.258 63.200 0.225 0.000 0.899 133 S HN 0.514 nan 8.310 nan 0.000 0.493 134 V N -0.117 119.818 119.914 0.035 0.000 3.159 134 V HA 1.023 5.143 4.120 0.000 0.000 0.308 134 V C -0.718 175.356 176.094 -0.034 0.000 1.190 134 V CA -1.289 61.018 62.300 0.012 0.000 1.037 134 V CB 1.577 33.413 31.823 0.021 0.000 1.060 134 V HN 0.891 nan 8.190 nan 0.000 0.437 135 A N 2.825 125.623 122.820 -0.037 0.000 2.342 135 A HA 0.991 5.311 4.320 0.000 0.000 0.323 135 A C -0.534 177.017 177.584 -0.056 0.000 1.125 135 A CA -0.582 51.419 52.037 -0.059 0.000 0.785 135 A CB 1.126 20.096 19.000 -0.051 0.000 1.221 135 A HN 1.934 nan 8.150 nan 0.000 0.463 136 I N -1.436 119.087 120.570 -0.079 0.000 2.934 136 I HA 0.606 4.776 4.170 0.000 0.000 0.306 136 I C -0.937 175.117 176.117 -0.104 0.000 1.110 136 I CA -0.947 60.302 61.300 -0.086 0.000 1.019 136 I CB 2.207 40.135 38.000 -0.121 0.000 1.227 136 I HN 0.450 nan 8.210 nan 0.000 0.434 137 D N 3.539 123.889 120.400 -0.083 0.000 2.374 137 D HA 0.451 5.091 4.640 0.000 0.000 0.240 137 D C 0.421 176.634 176.300 -0.145 0.000 1.229 137 D CA -0.094 53.866 54.000 -0.068 0.000 0.895 137 D CB 1.330 42.141 40.800 0.018 0.000 1.046 137 D HN 0.735 nan 8.370 nan 0.000 0.498 138 A N 3.030 125.674 122.820 -0.293 0.000 2.500 138 A HA 0.383 4.703 4.320 0.000 0.000 0.267 138 A C 1.401 178.834 177.584 -0.253 0.000 1.290 138 A CA -0.082 51.608 52.037 -0.579 0.000 0.928 138 A CB 0.134 18.521 19.000 -1.020 0.000 1.066 138 A HN 0.518 nan 8.150 nan 0.000 0.516 139 G N 0.168 108.848 108.800 -0.201 0.000 3.392 139 G HA2 0.415 4.375 3.960 0.000 0.000 0.247 139 G HA3 0.415 4.375 3.960 0.000 0.000 0.247 139 G C -0.272 174.288 174.900 -0.566 0.000 1.161 139 G CA 0.021 44.931 45.100 -0.316 0.000 1.739 139 G HN 0.610 nan 8.290 nan 0.000 0.619 140 H N -1.877 117.190 119.070 -0.005 0.000 2.930 140 H HA 0.226 4.782 4.556 0.000 0.000 0.371 140 H C 0.676 176.023 175.328 0.031 0.000 1.169 140 H CA -0.760 55.311 56.048 0.039 0.000 1.157 140 H CB 2.036 31.861 29.762 0.105 0.000 1.789 140 H HN 0.144 nan 8.280 nan 0.000 0.547 141 E N 1.050 121.311 120.200 0.103 0.000 2.209 141 E HA -0.189 4.161 4.350 0.000 0.000 0.196 141 E C 1.459 178.084 176.600 0.041 0.000 0.993 141 E CA 1.556 57.924 56.400 -0.053 0.000 0.819 141 E CB 0.224 29.932 29.700 0.013 0.000 0.745 141 E HN 0.675 nan 8.360 nan 0.000 0.477 142 S N -0.202 115.642 115.700 0.239 0.000 2.399 142 S HA -0.181 4.289 4.470 0.000 0.000 0.231 142 S C 1.779 176.611 174.600 0.388 0.000 1.022 142 S CA 0.817 59.231 58.200 0.356 0.000 0.983 142 S CB -0.456 62.985 63.200 0.402 0.000 0.803 142 S HN 0.384 nan 8.310 nan 0.000 0.480 143 F N 1.790 121.803 119.950 0.105 0.000 2.187 143 F HA 0.229 4.756 4.527 0.000 0.000 0.295 143 F C 1.923 177.639 175.800 -0.139 0.000 1.091 143 F CA 0.604 58.473 58.000 -0.217 0.000 1.308 143 F CB -0.469 38.368 39.000 -0.272 0.000 1.030 143 F HN 0.226 nan 8.300 nan 0.000 0.487 144 L N -0.223 120.940 121.223 -0.100 0.000 2.042 144 L HA -0.184 4.156 4.340 0.000 0.000 0.210 144 L C 1.162 177.896 176.870 -0.228 0.000 1.076 144 L CA 1.984 56.644 54.840 -0.301 0.000 0.749 144 L CB -1.074 40.633 42.059 -0.586 0.000 0.893 144 L HN 0.089 nan 8.230 nan 0.000 0.432 145 F N -1.583 118.369 119.950 0.004 0.000 2.668 145 F HA 0.220 4.747 4.527 0.000 0.000 0.297 145 F C 0.313 176.111 175.800 -0.002 0.000 1.124 145 F CA -1.590 56.408 58.000 -0.003 0.000 1.353 145 F CB -1.748 37.265 39.000 0.022 0.000 0.992 145 F HN -0.011 nan 8.300 nan 0.000 0.524 146 Y N 1.843 122.126 120.300 -0.030 0.000 2.712 146 Y HA 0.081 4.631 4.550 0.000 0.000 0.333 146 Y C 0.946 176.823 175.900 -0.039 0.000 1.225 146 Y CA 0.176 58.238 58.100 -0.064 0.000 1.499 146 Y CB 0.661 38.926 38.460 -0.323 0.000 1.288 146 Y HN 0.124 nan 8.280 nan 0.000 0.575 147 K N 2.693 122.626 120.400 -0.777 0.000 2.362 147 K HA 0.176 4.496 4.320 0.000 0.000 0.203 147 K C -0.630 175.473 176.600 -0.829 0.000 1.198 147 K CA 0.647 56.570 56.287 -0.607 0.000 0.908 147 K CB 0.481 32.809 32.500 -0.285 0.000 1.236 147 K HN 0.717 nan 8.250 nan 0.000 0.487 148 E N -1.308 118.341 120.200 -0.919 0.000 2.435 148 E HA 0.526 4.876 4.350 0.000 0.000 0.277 148 E C -0.143 176.396 176.600 -0.102 0.000 1.106 148 E CA -0.540 55.584 56.400 -0.460 0.000 0.868 148 E CB -0.058 29.529 29.700 -0.188 0.000 1.454 148 E HN 0.130 nan 8.360 nan 0.000 0.452 149 G N -0.441 108.418 108.800 0.099 0.000 2.741 149 G HA2 -0.149 3.812 3.960 0.000 0.000 0.222 149 G HA3 -0.149 3.812 3.960 0.000 0.000 0.222 149 G C -0.534 174.560 174.900 0.323 0.000 1.364 149 G CA -0.399 44.804 45.100 0.172 0.000 0.866 149 G HN 0.755 nan 8.290 nan 0.000 0.555 150 I N 0.719 121.439 120.570 0.248 0.000 2.396 150 I HA 0.219 4.389 4.170 0.000 0.000 0.289 150 I C 0.444 176.760 176.117 0.331 0.000 1.056 150 I CA -0.421 61.035 61.300 0.259 0.000 1.365 150 I CB 0.811 38.917 38.000 0.176 0.000 1.407 150 I HN 0.502 nan 8.210 nan 0.000 0.509 151 Y N 8.344 128.762 120.300 0.196 0.000 2.496 151 Y HA 0.243 4.793 4.550 0.000 0.000 0.334 151 Y C -1.087 174.941 175.900 0.215 0.000 1.080 151 Y CA -0.265 57.941 58.100 0.176 0.000 1.355 151 Y CB 0.317 38.744 38.460 -0.054 0.000 1.193 151 Y HN 0.401 nan 8.280 nan 0.000 0.523 152 F N 6.503 126.149 119.950 -0.507 0.000 2.562 152 F HA 0.393 4.920 4.527 0.000 0.000 0.319 152 F C -1.547 173.901 175.800 -0.587 0.000 1.154 152 F CA -0.743 56.982 58.000 -0.459 0.000 0.931 152 F CB 1.240 40.130 39.000 -0.184 0.000 1.198 152 F HN 0.492 nan 8.300 nan 0.000 0.444 153 E N 8.225 127.707 120.200 -1.197 0.000 2.186 153 E HA 0.497 4.847 4.350 0.000 0.000 0.255 153 E C -2.417 173.683 176.600 -0.833 0.000 0.881 153 E CA -2.578 53.333 56.400 -0.815 0.000 0.752 153 E CB 1.793 31.096 29.700 -0.662 0.000 1.176 153 E HN 0.309 nan 8.360 nan 0.000 0.421 154 P HA -0.131 nan 4.420 nan 0.000 0.217 154 P C -0.039 177.108 177.300 -0.256 0.000 1.151 154 P CA 1.142 64.079 63.100 -0.271 0.000 0.849 154 P CB 0.312 31.993 31.700 -0.032 0.000 0.787 155 D N -1.945 118.279 120.400 -0.293 0.000 2.325 155 D HA 0.027 4.667 4.640 0.000 0.000 0.234 155 D C 0.256 176.405 176.300 -0.252 0.000 1.122 155 D CA 0.072 53.945 54.000 -0.212 0.000 0.850 155 D CB -0.577 40.155 40.800 -0.112 0.000 0.921 155 D HN 0.134 nan 8.370 nan 0.000 0.513 156 C N 0.559 119.652 119.300 -0.346 0.000 2.657 156 C HA 0.329 4.789 4.460 0.000 0.000 0.404 156 C C 0.920 175.871 174.990 -0.065 0.000 1.291 156 C CA -0.092 58.814 59.018 -0.187 0.000 2.218 156 C CB 0.453 28.049 27.740 -0.239 0.000 2.687 156 C HN 0.206 nan 8.230 nan 0.000 0.634 157 S N 0.911 116.617 115.700 0.010 0.000 2.532 157 S HA 0.514 4.984 4.470 0.000 0.000 0.301 157 S C 0.376 174.971 174.600 -0.007 0.000 1.083 157 S CA -0.408 57.794 58.200 0.003 0.000 1.025 157 S CB 1.430 64.644 63.200 0.023 0.000 1.056 157 S HN 0.863 nan 8.310 nan 0.000 0.494 158 S N 2.500 118.194 115.700 -0.010 0.000 2.568 158 S HA 0.322 4.792 4.470 0.000 0.000 0.232 158 S C 0.494 175.088 174.600 -0.009 0.000 0.975 158 S CA -0.472 57.722 58.200 -0.009 0.000 0.949 158 S CB -0.120 63.076 63.200 -0.006 0.000 0.829 158 S HN 0.797 nan 8.310 nan 0.000 0.479 159 E N 1.596 121.791 120.200 -0.009 0.000 2.391 159 E HA 0.012 4.362 4.350 0.000 0.000 0.206 159 E C -0.007 176.583 176.600 -0.017 0.000 0.851 159 E CA 0.517 56.910 56.400 -0.011 0.000 1.059 159 E CB 0.081 29.776 29.700 -0.008 0.000 1.065 159 E HN 0.546 nan 8.360 nan 0.000 0.512 160 D N 0.594 120.984 120.400 -0.017 0.000 2.587 160 D HA 0.093 4.733 4.640 0.000 0.000 0.233 160 D C -0.143 176.138 176.300 -0.033 0.000 1.213 160 D CA -0.433 53.552 54.000 -0.025 0.000 0.827 160 D CB -0.282 40.502 40.800 -0.026 0.000 1.006 160 D HN -0.124 nan 8.370 nan 0.000 0.490 161 M N 1.800 121.381 119.600 -0.032 0.000 2.243 161 M HA 0.043 4.523 4.480 0.000 0.000 0.365 161 M C 0.711 176.989 176.300 -0.038 0.000 1.327 161 M CA 0.563 55.840 55.300 -0.039 0.000 0.918 161 M CB 0.436 33.013 32.600 -0.039 0.000 1.894 161 M HN 0.136 nan 8.290 nan 0.000 0.473 162 D N -0.493 119.885 120.400 -0.036 0.000 2.520 162 D HA 0.077 4.717 4.640 0.000 0.000 0.223 162 D C -0.385 175.946 176.300 0.051 0.000 1.186 162 D CA 0.020 54.010 54.000 -0.016 0.000 0.821 162 D CB 0.004 40.775 40.800 -0.048 0.000 1.072 162 D HN 0.584 nan 8.370 nan 0.000 0.518 163 H N 0.287 119.290 119.070 -0.111 0.000 2.823 163 H HA 0.623 5.179 4.556 0.000 0.000 0.332 163 H C -0.361 174.925 175.328 -0.070 0.000 0.980 163 H CA -0.652 55.333 56.048 -0.105 0.000 1.286 163 H CB 1.606 31.241 29.762 -0.211 0.000 1.541 163 H HN 0.034 nan 8.280 nan 0.000 0.521 164 G N 4.020 112.691 108.800 -0.215 0.000 2.339 164 G HA2 0.517 4.478 3.960 0.000 0.000 0.287 164 G HA3 0.517 4.478 3.960 0.000 0.000 0.287 164 G C -0.393 174.258 174.900 -0.416 0.000 1.163 164 G CA 0.201 45.168 45.100 -0.222 0.000 0.872 164 G HN 0.657 nan 8.290 nan 0.000 0.464 165 V N 0.634 120.385 119.914 -0.272 0.000 3.084 165 V HA 0.852 4.972 4.120 0.000 0.000 0.311 165 V C -1.052 175.010 176.094 -0.052 0.000 1.311 165 V CA -1.369 60.813 62.300 -0.198 0.000 1.062 165 V CB 1.694 33.404 31.823 -0.188 0.000 1.113 165 V HN 0.659 nan 8.190 nan 0.000 0.468 166 L N 0.669 121.889 121.223 -0.004 0.000 2.376 166 L HA 0.740 5.080 4.340 0.000 0.000 0.275 166 L C -0.731 176.181 176.870 0.070 0.000 0.987 166 L CA -0.326 54.541 54.840 0.046 0.000 0.828 166 L CB 1.731 43.826 42.059 0.060 0.000 1.249 166 L HN 0.626 nan 8.230 nan 0.000 0.409 167 V N 6.074 126.043 119.914 0.091 0.000 2.408 167 V HA 0.143 4.263 4.120 0.000 0.000 0.267 167 V C 0.897 177.090 176.094 0.165 0.000 1.047 167 V CA 0.180 62.553 62.300 0.122 0.000 0.937 167 V CB 1.258 33.161 31.823 0.134 0.000 0.999 167 V HN 0.674 nan 8.190 nan 0.000 0.472 168 V N 2.438 122.453 119.914 0.167 0.000 3.376 168 V HA 0.823 4.943 4.120 0.000 0.000 0.313 168 V C 0.654 176.885 176.094 0.229 0.000 1.393 168 V CA 0.703 63.141 62.300 0.231 0.000 1.125 168 V CB -0.343 31.580 31.823 0.167 0.000 1.037 168 V HN 1.023 nan 8.190 nan 0.000 0.440 169 G N -0.002 108.901 108.800 0.172 0.000 2.345 169 G HA2 0.458 4.418 3.960 0.000 0.000 0.285 169 G HA3 0.458 4.418 3.960 0.000 0.000 0.285 169 G C -1.465 173.514 174.900 0.133 0.000 1.297 169 G CA -0.088 45.022 45.100 0.016 0.000 0.875 169 G HN 1.284 nan 8.290 nan 0.000 0.506 170 Y N -2.327 117.963 120.300 -0.016 0.000 2.677 170 Y HA 0.858 5.408 4.550 0.000 0.000 0.334 170 Y C 0.186 176.092 175.900 0.009 0.000 1.196 170 Y CA -0.397 57.713 58.100 0.018 0.000 1.059 170 Y CB 1.083 39.569 38.460 0.044 0.000 1.315 170 Y HN 1.990 nan 8.280 nan 0.000 0.455 171 G N 0.561 109.514 108.800 0.255 0.000 2.500 171 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 171 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 171 G C -2.155 172.907 174.900 0.270 0.000 1.242 171 G CA -0.379 44.822 45.100 0.167 0.000 0.859 171 G HN 1.288 nan 8.290 nan 0.000 0.481 172 F N -1.006 118.981 119.950 0.061 0.000 2.631 172 F HA 0.845 5.372 4.527 0.000 0.000 0.308 172 F C -0.743 175.078 175.800 0.035 0.000 1.097 172 F CA -1.319 56.713 58.000 0.053 0.000 0.952 172 F CB 1.386 40.414 39.000 0.047 0.000 1.307 172 F HN 0.488 nan 8.300 nan 0.000 0.450 173 E N 1.285 121.563 120.200 0.130 0.000 2.248 173 E HA 0.512 4.862 4.350 0.000 0.000 0.272 173 E C -0.613 176.078 176.600 0.151 0.000 1.008 173 E CA -0.931 55.492 56.400 0.039 0.000 0.856 173 E CB 1.854 31.590 29.700 0.060 0.000 1.120 173 E HN 0.682 nan 8.360 nan 0.000 0.397 174 S N 0.000 115.743 115.700 0.072 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.270 58.200 0.117 0.000 1.107 174 S CB 0.000 63.239 63.200 0.065 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517