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 3mvk_1_B DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.117 176.117 -0.000 0.000 1.063 5 I CA 0.000 61.303 61.300 0.005 0.000 1.566 5 I CB 0.000 38.003 38.000 0.005 0.000 1.214 6 P HA 0.198 nan 4.420 nan 0.000 0.264 6 P C 0.878 178.164 177.300 -0.023 0.000 1.193 6 P CA 0.004 63.094 63.100 -0.017 0.000 0.763 6 P CB 0.790 32.471 31.700 -0.032 0.000 0.810 7 K N 3.143 123.532 120.400 -0.019 0.000 2.209 7 K HA -0.141 4.179 4.320 0.000 0.000 0.204 7 K C 1.574 178.158 176.600 -0.026 0.000 1.048 7 K CA 1.877 58.156 56.287 -0.013 0.000 0.940 7 K CB -1.305 31.195 32.500 -0.001 0.000 0.729 7 K HN 0.791 nan 8.250 nan 0.000 0.451 8 I N -2.462 118.067 120.570 -0.068 0.000 3.001 8 I HA 0.188 4.358 4.170 0.000 0.000 0.268 8 I C 0.686 176.741 176.117 -0.103 0.000 1.267 8 I CA 0.027 61.250 61.300 -0.129 0.000 1.472 8 I CB -0.162 37.628 38.000 -0.351 0.000 1.089 8 I HN 0.096 nan 8.210 nan 0.000 0.468 9 I N 4.926 125.455 120.570 -0.068 0.000 2.436 9 I HA 0.210 4.380 4.170 0.000 0.000 0.289 9 I C -1.810 174.299 176.117 -0.014 0.000 1.083 9 I CA -1.733 59.540 61.300 -0.044 0.000 1.372 9 I CB 0.181 38.159 38.000 -0.035 0.000 1.408 9 I HN 0.056 nan 8.210 nan 0.000 0.516 10 P HA 0.233 nan 4.420 nan 0.000 0.274 10 P C -2.318 174.989 177.300 0.011 0.000 1.246 10 P CA -1.584 61.523 63.100 0.012 0.000 0.795 10 P CB 0.269 31.981 31.700 0.020 0.000 1.006 11 P HA -0.190 nan 4.420 nan 0.000 0.216 11 P C 1.569 178.881 177.300 0.019 0.000 1.153 11 P CA 1.543 64.652 63.100 0.015 0.000 0.858 11 P CB 0.015 31.724 31.700 0.015 0.000 0.789 12 E N -0.759 119.452 120.200 0.019 0.000 2.085 12 E HA -0.206 4.144 4.350 0.000 0.000 0.194 12 E C 1.813 178.431 176.600 0.030 0.000 0.994 12 E CA 0.836 57.249 56.400 0.022 0.000 0.801 12 E CB -0.494 29.215 29.700 0.016 0.000 0.743 12 E HN 0.032 nan 8.360 nan 0.000 0.453 13 L N 0.633 121.869 121.223 0.022 0.000 2.156 13 L HA -0.072 4.268 4.340 0.000 0.000 0.208 13 L C 2.157 179.047 176.870 0.034 0.000 1.095 13 L CA 1.043 55.898 54.840 0.024 0.000 0.770 13 L CB -0.446 41.615 42.059 0.003 0.000 0.914 13 L HN 0.236 nan 8.230 nan 0.000 0.439 14 L N 0.008 121.247 121.223 0.026 0.000 2.046 14 L HA -0.230 4.110 4.340 0.000 0.000 0.208 14 L C 2.588 179.483 176.870 0.043 0.000 1.077 14 L CA 2.109 56.966 54.840 0.030 0.000 0.747 14 L CB -0.815 41.256 42.059 0.020 0.000 0.896 14 L HN 0.403 nan 8.230 nan 0.000 0.432 15 K N -1.164 119.263 120.400 0.045 0.000 2.026 15 K HA -0.155 4.165 4.320 0.000 0.000 0.208 15 K C 1.923 178.575 176.600 0.087 0.000 1.048 15 K CA 1.905 58.225 56.287 0.055 0.000 0.929 15 K CB -0.197 32.334 32.500 0.051 0.000 0.713 15 K HN 0.246 nan 8.250 nan 0.000 0.439 16 V N 1.863 121.846 119.914 0.115 0.000 2.287 16 V HA -0.278 3.842 4.120 0.000 0.000 0.248 16 V C 2.344 178.536 176.094 0.163 0.000 1.053 16 V CA 1.842 64.263 62.300 0.202 0.000 1.027 16 V CB -0.381 31.555 31.823 0.188 0.000 0.646 16 V HN 0.342 nan 8.190 nan 0.000 0.447 17 L N -0.903 120.394 121.223 0.124 0.000 2.093 17 L HA -0.212 4.128 4.340 0.000 0.000 0.208 17 L C 2.627 179.553 176.870 0.093 0.000 1.085 17 L CA 1.546 56.477 54.840 0.151 0.000 0.755 17 L CB -0.697 41.447 42.059 0.142 0.000 0.904 17 L HN 0.481 nan 8.230 nan 0.000 0.435 18 C N 0.384 119.717 119.300 0.054 0.000 2.457 18 C HA -0.067 4.393 4.460 0.000 0.000 0.278 18 C C 1.867 176.848 174.990 -0.014 0.000 1.309 18 C CA 0.124 59.151 59.018 0.015 0.000 1.735 18 C CB -0.800 26.950 27.740 0.016 0.000 1.992 18 C HN 0.525 nan 8.230 nan 0.000 0.493 22 H N 0.251 119.200 119.070 -0.201 0.000 3.145 22 H HA 0.399 4.955 4.556 0.000 0.000 0.288 22 H C 1.514 176.734 175.328 -0.180 0.000 0.969 22 H CA 1.681 57.596 56.048 -0.222 0.000 1.444 22 H CB 0.231 29.834 29.762 -0.264 0.000 1.500 22 H HN 1.944 nan 8.280 nan 0.000 0.552 23 G N 4.376 113.130 108.800 -0.076 0.000 2.232 23 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 23 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 23 G C 0.199 175.064 174.900 -0.059 0.000 0.996 23 G CA 0.097 45.106 45.100 -0.151 0.000 0.626 23 G HN 0.662 nan 8.290 nan 0.000 0.509 24 D N 1.467 121.840 120.400 -0.044 0.000 2.399 24 D HA 0.438 5.078 4.640 0.000 0.000 0.241 24 D C 0.764 177.121 176.300 0.094 0.000 1.133 24 D CA 0.621 54.620 54.000 -0.001 0.000 0.890 24 D CB 0.602 41.358 40.800 -0.073 0.000 1.201 24 D HN 0.535 nan 8.370 nan 0.000 0.432 25 Q N 0.360 120.227 119.800 0.111 0.000 2.345 25 Q HA 0.583 4.924 4.340 0.000 0.000 0.268 25 Q C -0.745 175.321 176.000 0.110 0.000 1.054 25 Q CA -1.053 54.819 55.803 0.114 0.000 0.835 25 Q CB 2.167 30.927 28.738 0.036 0.000 1.339 25 Q HN 0.300 nan 8.270 nan 0.000 0.447 26 L N -1.679 119.561 121.223 0.029 0.000 2.354 26 L HA 0.829 5.169 4.340 0.000 0.000 0.264 26 L C -0.999 175.804 176.870 -0.113 0.000 1.008 26 L CA -0.983 53.827 54.840 -0.050 0.000 0.819 26 L CB 1.371 43.343 42.059 -0.145 0.000 1.339 26 L HN 0.289 nan 8.230 nan 0.000 0.420 27 V N 2.926 122.777 119.914 -0.105 0.000 2.417 27 V HA 0.473 4.593 4.120 0.000 0.000 0.291 27 V C 0.093 176.093 176.094 -0.157 0.000 1.024 27 V CA -0.336 61.882 62.300 -0.137 0.000 0.861 27 V CB 1.503 33.249 31.823 -0.128 0.000 0.985 27 V HN 0.674 nan 8.190 nan 0.000 0.436 28 I N 4.609 125.075 120.570 -0.174 0.000 2.301 28 I HA 0.502 4.672 4.170 0.000 0.000 0.292 28 I C 0.669 176.677 176.117 -0.182 0.000 1.046 28 I CA -0.017 61.187 61.300 -0.160 0.000 1.282 28 I CB 1.151 39.041 38.000 -0.182 0.000 1.409 28 I HN 0.690 nan 8.210 nan 0.000 0.484 29 A N 5.595 128.302 122.820 -0.187 0.000 2.290 29 A HA 0.449 4.769 4.320 0.000 0.000 0.310 29 A C -0.220 177.334 177.584 -0.049 0.000 1.202 29 A CA -0.781 51.089 52.037 -0.277 0.000 0.837 29 A CB 0.413 19.314 19.000 -0.164 0.000 1.139 29 A HN 0.767 nan 8.150 nan 0.000 0.509 30 D N 1.780 122.177 120.400 -0.004 0.000 2.384 30 D HA 0.295 4.935 4.640 0.000 0.000 0.244 30 D C 1.325 177.687 176.300 0.104 0.000 1.251 30 D CA 0.220 54.261 54.000 0.069 0.000 0.961 30 D CB 0.223 41.062 40.800 0.066 0.000 1.116 30 D HN 0.343 nan 8.370 nan 0.000 0.484 31 G N -0.533 108.309 108.800 0.071 0.000 2.448 31 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 31 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 31 G C 1.212 176.151 174.900 0.064 0.000 1.127 31 G CA 0.481 45.617 45.100 0.060 0.000 0.766 31 G HN 0.621 nan 8.290 nan 0.000 0.552 32 N N -1.137 117.601 118.700 0.064 0.000 2.412 32 N HA 0.162 4.902 4.740 0.000 0.000 0.184 32 N C 0.069 175.637 175.510 0.097 0.000 1.101 32 N CA -0.463 52.613 53.050 0.045 0.000 0.881 32 N CB 0.130 38.609 38.487 -0.013 0.000 0.969 32 N HN 0.306 nan 8.380 nan 0.000 0.459 33 F N 2.696 122.648 119.950 0.004 0.000 2.429 33 F HA 0.227 4.754 4.527 0.000 0.000 0.348 33 F C -1.753 174.061 175.800 0.023 0.000 1.109 33 F CA -2.462 55.566 58.000 0.047 0.000 1.232 33 F CB 0.733 39.782 39.000 0.083 0.000 1.157 33 F HN 0.000 nan 8.300 nan 0.000 0.564 34 P HA 0.135 nan 4.420 nan 0.000 0.237 34 P C -0.152 177.040 177.300 -0.181 0.000 1.788 34 P CA 0.229 63.119 63.100 -0.349 0.000 1.061 34 P CB 0.239 31.626 31.700 -0.521 0.000 1.967 35 A N 2.656 125.562 122.820 0.144 0.000 1.898 35 A HA -0.164 4.156 4.320 0.000 0.000 0.216 35 A C 2.120 179.775 177.584 0.119 0.000 1.181 35 A CA 1.215 53.425 52.037 0.289 0.000 0.620 35 A CB -0.489 18.664 19.000 0.255 0.000 0.819 35 A HN 0.245 nan 8.150 nan 0.000 0.442 36 E N 0.439 120.666 120.200 0.045 0.000 2.072 36 E HA -0.134 4.216 4.350 0.000 0.000 0.191 36 E C 2.513 179.107 176.600 -0.010 0.000 0.985 36 E CA 1.534 57.943 56.400 0.014 0.000 0.801 36 E CB -0.515 29.186 29.700 0.001 0.000 0.750 36 E HN 0.767 nan 8.360 nan 0.000 0.452 37 S N 1.129 116.801 115.700 -0.047 0.000 2.357 37 S HA -0.074 4.396 4.470 0.000 0.000 0.221 37 S C 2.116 176.679 174.600 -0.062 0.000 1.031 37 S CA 0.539 58.697 58.200 -0.070 0.000 0.982 37 S CB -0.302 62.830 63.200 -0.115 0.000 0.853 37 S HN 0.055 nan 8.310 nan 0.000 0.458 38 I N 2.661 123.186 120.570 -0.075 0.000 2.286 38 I HA -0.060 4.110 4.170 0.000 0.000 0.248 38 I C 2.456 178.609 176.117 0.059 0.000 1.115 38 I CA 1.578 62.875 61.300 -0.004 0.000 1.392 38 I CB -1.867 36.173 38.000 0.067 0.000 1.065 38 I HN 0.544 nan 8.210 nan 0.000 0.418 39 G N 0.283 109.123 108.800 0.067 0.000 3.262 39 G HA2 0.042 4.002 3.960 0.000 0.000 0.228 39 G HA3 0.042 4.002 3.960 0.000 0.000 0.228 39 G C 1.676 176.580 174.900 0.006 0.000 1.197 39 G CA 0.653 45.780 45.100 0.046 0.000 0.819 39 G HN 0.447 nan 8.290 nan 0.000 0.531 40 K N 1.052 121.452 120.400 -0.000 0.000 2.103 40 K HA -0.101 4.219 4.320 0.000 0.000 0.207 40 K C 1.654 178.244 176.600 -0.018 0.000 1.048 40 K CA 1.510 57.790 56.287 -0.012 0.000 0.930 40 K CB -0.508 31.983 32.500 -0.014 0.000 0.716 40 K HN 0.409 nan 8.250 nan 0.000 0.444 41 N N -0.225 118.466 118.700 -0.016 0.000 2.251 41 N HA 0.309 5.049 4.740 0.000 0.000 0.217 41 N C -0.065 175.413 175.510 -0.053 0.000 1.124 41 N CA 0.582 53.616 53.050 -0.026 0.000 0.843 41 N CB 0.859 39.339 38.487 -0.011 0.000 1.024 41 N HN 0.598 nan 8.380 nan 0.000 0.501 42 A N 0.135 122.916 122.820 -0.065 0.000 2.389 42 A HA 0.714 5.034 4.320 0.000 0.000 0.293 42 A C -0.292 177.205 177.584 -0.146 0.000 1.186 42 A CA -0.601 51.361 52.037 -0.125 0.000 0.828 42 A CB 0.973 19.929 19.000 -0.073 0.000 1.369 42 A HN 0.103 nan 8.150 nan 0.000 0.446 43 I N 1.078 121.515 120.570 -0.223 0.000 2.337 43 I HA 0.274 4.444 4.170 0.000 0.000 0.291 43 I C -0.761 175.304 176.117 -0.087 0.000 1.046 43 I CA -0.278 60.923 61.300 -0.164 0.000 1.324 43 I CB 1.192 39.058 38.000 -0.224 0.000 1.409 43 I HN 0.190 nan 8.210 nan 0.000 0.494 44 V N 7.844 127.731 119.914 -0.046 0.000 2.370 44 V HA 0.280 4.400 4.120 0.000 0.000 0.279 44 V C 0.110 176.199 176.094 -0.008 0.000 1.029 44 V CA -0.608 61.684 62.300 -0.013 0.000 0.870 44 V CB 1.633 33.460 31.823 0.006 0.000 0.984 44 V HN 0.377 nan 8.190 nan 0.000 0.451 45 V N 6.557 126.470 119.914 -0.001 0.000 2.370 45 V HA 0.521 4.641 4.120 0.000 0.000 0.283 45 V C 0.419 176.525 176.094 0.019 0.000 1.023 45 V CA -0.862 61.441 62.300 0.006 0.000 0.857 45 V CB 1.516 33.340 31.823 0.002 0.000 0.985 45 V HN 0.776 nan 8.190 nan 0.000 0.443 49 G N -0.396 108.286 108.800 -0.196 0.000 2.985 49 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 49 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 49 G C 0.225 174.874 174.900 -0.419 0.000 1.165 49 G CA 0.339 45.245 45.100 -0.323 0.000 0.776 49 G HN 0.204 nan 8.290 nan 0.000 0.541 50 H N -0.469 118.611 119.070 0.016 0.000 2.569 50 H HA 0.511 5.068 4.556 0.000 0.000 0.357 50 H C 0.430 175.775 175.328 0.028 0.000 1.153 50 H CA -0.493 55.567 56.048 0.020 0.000 1.193 50 H CB 1.651 31.422 29.762 0.015 0.000 1.602 50 H HN 0.099 nan 8.280 nan 0.000 0.523 51 G N -0.229 108.673 108.800 0.170 0.000 2.562 51 G HA2 0.293 4.253 3.960 0.000 0.000 0.275 51 G HA3 0.293 4.253 3.960 0.000 0.000 0.275 51 G C 1.023 176.009 174.900 0.143 0.000 1.196 51 G CA -0.056 45.119 45.100 0.125 0.000 0.908 51 G HN 0.635 nan 8.290 nan 0.000 0.524 52 G N -0.179 108.727 108.800 0.176 0.000 2.402 52 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 52 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 52 G C 1.741 176.818 174.900 0.296 0.000 1.162 52 G CA 1.439 46.695 45.100 0.260 0.000 0.777 52 G HN 0.918 nan 8.290 nan 0.000 0.539 53 G N 0.339 109.335 108.800 0.326 0.000 2.421 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 53 G C 1.538 176.518 174.900 0.133 0.000 1.171 53 G CA 1.177 46.437 45.100 0.267 0.000 0.775 53 G HN 0.512 nan 8.290 nan 0.000 0.543 54 E N -0.096 120.163 120.200 0.098 0.000 2.058 54 E HA -0.109 4.241 4.350 0.000 0.000 0.194 54 E C 2.528 179.120 176.600 -0.012 0.000 0.997 54 E CA 0.807 57.233 56.400 0.043 0.000 0.801 54 E CB -0.160 29.570 29.700 0.050 0.000 0.746 54 E HN 0.533 nan 8.360 nan 0.000 0.450 55 I N 0.557 121.121 120.570 -0.011 0.000 2.202 55 I HA -0.256 3.914 4.170 0.000 0.000 0.242 55 I C 2.503 178.566 176.117 -0.089 0.000 1.091 55 I CA 0.460 61.720 61.300 -0.066 0.000 1.368 55 I CB -0.210 37.763 38.000 -0.046 0.000 1.058 55 I HN 0.229 nan 8.210 nan 0.000 0.410 56 L N 1.243 122.418 121.223 -0.080 0.000 2.012 56 L HA -0.253 4.087 4.340 0.000 0.000 0.210 56 L C 2.482 179.306 176.870 -0.077 0.000 1.073 56 L CA 1.967 56.729 54.840 -0.130 0.000 0.748 56 L CB -0.731 41.218 42.059 -0.183 0.000 0.891 56 L HN 0.115 nan 8.230 nan 0.000 0.431 57 K N -0.746 119.649 120.400 -0.010 0.000 2.032 57 K HA -0.212 4.108 4.320 0.000 0.000 0.209 57 K C 1.975 178.561 176.600 -0.024 0.000 1.048 57 K CA 1.532 57.833 56.287 0.024 0.000 0.927 57 K CB -0.296 32.239 32.500 0.059 0.000 0.712 57 K HN 0.481 nan 8.250 nan 0.000 0.441 58 A N 1.598 124.389 122.820 -0.048 0.000 1.877 58 A HA -0.155 4.165 4.320 0.000 0.000 0.216 58 A C 2.057 179.589 177.584 -0.085 0.000 1.186 58 A CA 1.422 53.422 52.037 -0.063 0.000 0.620 58 A CB -0.509 18.440 19.000 -0.085 0.000 0.822 58 A HN 0.297 nan 8.150 nan 0.000 0.443 59 I N 0.071 120.570 120.570 -0.119 0.000 2.163 59 I HA -0.230 3.940 4.170 0.000 0.000 0.243 59 I C 2.418 178.465 176.117 -0.118 0.000 1.085 59 I CA 1.343 62.556 61.300 -0.145 0.000 1.347 59 I CB -1.398 36.446 38.000 -0.259 0.000 1.044 59 I HN 0.292 nan 8.210 nan 0.000 0.408 60 L N 0.571 121.678 121.223 -0.193 0.000 2.275 60 L HA -0.177 4.163 4.340 0.000 0.000 0.215 60 L C 2.585 179.117 176.870 -0.563 0.000 1.119 60 L CA 1.542 56.169 54.840 -0.355 0.000 0.790 60 L CB -0.859 40.909 42.059 -0.485 0.000 0.919 60 L HN 0.416 nan 8.230 nan 0.000 0.443 61 T N -2.795 111.567 114.554 -0.319 0.000 2.962 61 T HA -0.087 4.263 4.350 0.000 0.000 0.270 61 T C 1.349 176.017 174.700 -0.053 0.000 1.088 61 T CA 1.296 63.316 62.100 -0.134 0.000 1.127 61 T CB -0.184 68.682 68.868 -0.004 0.000 0.883 61 T HN 0.297 nan 8.240 nan 0.000 0.493 62 V N -3.577 116.320 119.914 -0.028 0.000 3.432 62 V HA 0.557 4.677 4.120 0.000 0.000 0.298 62 V C 0.031 176.173 176.094 0.080 0.000 1.464 62 V CA -0.948 61.367 62.300 0.025 0.000 1.046 62 V CB -0.625 31.217 31.823 0.032 0.000 0.887 62 V HN 0.352 nan 8.190 nan 0.000 0.441 63 F N 4.343 124.229 119.950 -0.107 0.000 2.500 63 F HA 0.799 5.326 4.527 0.000 0.000 0.349 63 F C -2.711 173.038 175.800 -0.085 0.000 1.127 63 F CA -2.502 55.446 58.000 -0.087 0.000 0.998 63 F CB 2.104 41.051 39.000 -0.089 0.000 1.237 63 F HN -0.035 nan 8.300 nan 0.000 0.439 64 P HA 0.178 nan 4.420 nan 0.000 0.276 64 P C -0.761 176.416 177.300 -0.204 0.000 1.230 64 P CA -0.073 62.926 63.100 -0.168 0.000 0.776 64 P CB 1.429 33.018 31.700 -0.185 0.000 0.888 65 L N 2.406 123.622 121.223 -0.012 0.000 2.349 65 L HA 0.207 4.547 4.340 0.000 0.000 0.275 65 L C 1.064 177.945 176.870 0.018 0.000 1.115 65 L CA -0.534 54.332 54.840 0.043 0.000 0.820 65 L CB 0.061 42.181 42.059 0.101 0.000 1.135 65 L HN 0.338 nan 8.230 nan 0.000 0.445 66 D N 1.494 121.921 120.400 0.045 0.000 2.472 66 D HA -0.049 4.591 4.640 0.000 0.000 0.248 66 D C 1.123 177.509 176.300 0.145 0.000 1.174 66 D CA 0.167 54.237 54.000 0.117 0.000 0.883 66 D CB 1.167 42.060 40.800 0.154 0.000 1.149 66 D HN 0.669 nan 8.370 nan 0.000 0.488 67 T N 1.123 115.794 114.554 0.194 0.000 3.107 67 T HA -0.034 4.316 4.350 0.000 0.000 0.249 67 T C 1.409 176.177 174.700 0.113 0.000 1.096 67 T CA 0.225 62.395 62.100 0.117 0.000 1.012 67 T CB -0.299 68.590 68.868 0.035 0.000 0.977 67 T HN 0.331 nan 8.240 nan 0.000 0.527 68 Y N 2.247 122.595 120.300 0.081 0.000 2.546 68 Y HA 0.366 4.916 4.550 0.000 0.000 0.287 68 Y C 1.157 177.078 175.900 0.035 0.000 1.158 68 Y CA -0.945 57.202 58.100 0.078 0.000 1.307 68 Y CB -0.050 38.500 38.460 0.150 0.000 1.036 68 Y HN 0.295 nan 8.280 nan 0.000 0.532 69 V N -3.888 116.123 119.914 0.161 0.000 2.864 69 V HA 0.424 4.544 4.120 0.000 0.000 0.314 69 V C 0.654 176.779 176.094 0.051 0.000 1.073 69 V CA -1.056 61.292 62.300 0.081 0.000 0.956 69 V CB 1.942 33.802 31.823 0.062 0.000 1.023 69 V HN -0.142 nan 8.190 nan 0.000 0.435 70 D N 1.496 121.913 120.400 0.028 0.000 2.104 70 D HA -0.104 4.536 4.640 0.000 0.000 0.194 70 D C 0.778 177.090 176.300 0.020 0.000 0.994 70 D CA 1.762 55.772 54.000 0.017 0.000 0.830 70 D CB 0.216 41.022 40.800 0.010 0.000 0.959 70 D HN 0.725 nan 8.370 nan 0.000 0.452 71 K N -0.226 120.186 120.400 0.020 0.000 2.753 71 K HA 0.198 4.518 4.320 0.000 0.000 0.185 71 K C -2.156 174.456 176.600 0.020 0.000 1.071 71 K CA -1.151 55.145 56.287 0.015 0.000 0.999 71 K CB 2.315 34.816 32.500 0.002 0.000 1.244 71 K HN 0.094 nan 8.250 nan 0.000 0.594 72 P HA -0.063 nan 4.420 nan 0.000 0.237 72 P C -0.098 177.225 177.300 0.039 0.000 1.178 72 P CA 0.403 63.532 63.100 0.049 0.000 0.766 72 P CB 0.376 32.121 31.700 0.074 0.000 0.876 73 A N -0.309 122.522 122.820 0.018 0.000 2.330 73 A HA 0.644 4.964 4.320 0.000 0.000 0.327 73 A C -0.364 177.209 177.584 -0.018 0.000 1.155 73 A CA -0.245 51.788 52.037 -0.006 0.000 0.803 73 A CB 0.982 19.974 19.000 -0.013 0.000 1.208 73 A HN -0.057 nan 8.150 nan 0.000 0.477 74 T N 2.933 117.478 114.554 -0.015 0.000 2.879 74 T HA 0.529 4.879 4.350 0.000 0.000 0.290 74 T C -0.147 174.628 174.700 0.125 0.000 0.993 74 T CA -0.213 61.897 62.100 0.018 0.000 0.975 74 T CB 0.798 69.657 68.868 -0.015 0.000 0.981 74 T HN 0.500 nan 8.240 nan 0.000 0.439 78 K N 1.267 121.448 120.400 -0.365 0.000 2.448 78 K HA 0.155 4.475 4.320 0.000 0.000 0.278 78 K C 0.372 176.855 176.600 -0.196 0.000 1.009 78 K CA -0.226 55.624 56.287 -0.727 0.000 0.995 78 K CB 0.391 32.551 32.500 -0.566 0.000 0.917 78 K HN 0.358 nan 8.250 nan 0.000 0.481 79 V N 1.099 121.005 119.914 -0.013 0.000 2.872 79 V HA 0.109 4.229 4.120 0.000 0.000 0.307 79 V C -2.197 173.924 176.094 0.046 0.000 1.072 79 V CA -1.795 60.555 62.300 0.083 0.000 1.148 79 V CB -0.114 31.807 31.823 0.164 0.000 0.954 79 V HN 0.605 nan 8.190 nan 0.000 0.490 80 P HA 0.238 nan 4.420 nan 0.000 0.260 80 P C 1.020 178.345 177.300 0.042 0.000 1.172 80 P CA 1.927 65.051 63.100 0.040 0.000 0.760 80 P CB 0.425 32.155 31.700 0.049 0.000 0.773 81 G N 2.167 110.982 108.800 0.025 0.000 2.217 81 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 81 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 81 G C 0.112 175.028 174.900 0.027 0.000 0.990 81 G CA -0.067 45.048 45.100 0.025 0.000 0.627 81 G HN 0.609 nan 8.290 nan 0.000 0.522 82 D N 1.196 121.615 120.400 0.032 0.000 2.280 82 D HA 0.548 5.188 4.640 0.000 0.000 0.243 82 D C 1.540 177.838 176.300 -0.003 0.000 1.129 82 D CA 0.597 54.624 54.000 0.045 0.000 0.848 82 D CB 0.974 41.845 40.800 0.118 0.000 1.107 82 D HN 0.280 nan 8.370 nan 0.000 0.471 83 T N 0.234 114.785 114.554 -0.004 0.000 3.129 83 T HA 0.153 4.503 4.350 0.000 0.000 0.267 83 T C 0.850 175.520 174.700 -0.049 0.000 1.018 83 T CA -0.469 61.610 62.100 -0.035 0.000 0.903 83 T CB -0.082 68.772 68.868 -0.024 0.000 1.067 83 T HN 0.154 nan 8.240 nan 0.000 0.549 84 V N 2.651 122.550 119.914 -0.025 0.000 2.788 84 V HA 0.518 4.638 4.120 0.000 0.000 0.307 84 V C 0.814 176.837 176.094 -0.118 0.000 1.069 84 V CA -0.377 61.904 62.300 -0.033 0.000 1.173 84 V CB 0.017 31.867 31.823 0.045 0.000 0.925 84 V HN 0.751 nan 8.190 nan 0.000 0.492 85 A N 4.632 127.375 122.820 -0.128 0.000 2.425 85 A HA 0.551 4.871 4.320 0.000 0.000 0.249 85 A C 0.631 178.043 177.584 -0.287 0.000 1.084 85 A CA 0.342 52.262 52.037 -0.195 0.000 0.781 85 A CB 0.265 19.181 19.000 -0.141 0.000 1.019 85 A HN 1.334 nan 8.150 nan 0.000 0.490 86 T N 0.072 114.346 114.554 -0.468 0.000 3.514 86 T HA 0.448 4.798 4.350 0.000 0.000 0.259 86 T C -1.962 172.414 174.700 -0.540 0.000 1.466 86 T CA -0.984 60.687 62.100 -0.715 0.000 1.562 86 T CB 0.677 68.535 68.868 -1.682 0.000 0.924 86 T HN 0.471 nan 8.240 nan 0.000 0.678 87 P HA 0.069 nan 4.420 nan 0.000 0.223 87 P C 1.483 178.693 177.300 -0.150 0.000 1.151 87 P CA 0.136 63.131 63.100 -0.175 0.000 0.787 87 P CB 0.252 31.878 31.700 -0.123 0.000 0.788 88 I N -1.552 118.891 120.570 -0.212 0.000 2.567 88 I HA -0.183 3.987 4.170 0.000 0.000 0.257 88 I C 1.755 177.731 176.117 -0.236 0.000 1.184 88 I CA 1.074 62.200 61.300 -0.289 0.000 1.451 88 I CB -0.247 37.515 38.000 -0.396 0.000 1.089 88 I HN -0.132 nan 8.210 nan 0.000 0.441 89 W N 1.119 122.275 121.300 -0.240 0.000 2.363 89 W HA -0.179 4.481 4.660 0.000 0.000 0.296 89 W C 2.330 178.830 176.519 -0.032 0.000 1.212 89 W CA 0.644 57.930 57.345 -0.098 0.000 1.260 89 W CB -1.312 28.133 29.460 -0.026 0.000 1.131 89 W HN 0.222 nan 8.180 nan 0.000 0.530 90 D N -0.220 120.285 120.400 0.175 0.000 2.144 90 D HA -0.126 4.514 4.640 0.000 0.000 0.200 90 D C 2.321 178.674 176.300 0.087 0.000 0.978 90 D CA 1.387 55.454 54.000 0.111 0.000 0.833 90 D CB -0.597 40.239 40.800 0.061 0.000 0.961 90 D HN -0.009 nan 8.370 nan 0.000 0.470 91 V N 1.138 121.072 119.914 0.035 0.000 2.287 91 V HA -0.272 3.848 4.120 0.000 0.000 0.248 91 V C 2.285 178.489 176.094 0.183 0.000 1.053 91 V CA 1.417 63.747 62.300 0.051 0.000 1.027 91 V CB -0.685 31.118 31.823 -0.034 0.000 0.646 91 V HN 0.130 nan 8.190 nan 0.000 0.447 92 Y N 0.675 121.036 120.300 0.102 0.000 2.181 92 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 92 Y C 2.580 178.521 175.900 0.069 0.000 1.146 92 Y CA 0.759 58.907 58.100 0.081 0.000 1.164 92 Y CB -1.490 37.019 38.460 0.081 0.000 0.982 92 Y HN 0.216 nan 8.280 nan 0.000 0.515 93 A N 0.165 123.130 122.820 0.241 0.000 1.908 93 A HA -0.144 4.176 4.320 0.000 0.000 0.218 93 A C 2.706 180.362 177.584 0.120 0.000 1.181 93 A CA 1.937 54.063 52.037 0.148 0.000 0.627 93 A CB -1.444 17.630 19.000 0.123 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.445 94 G N -0.278 108.593 108.800 0.117 0.000 2.440 94 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 94 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 94 G C 1.563 176.522 174.900 0.098 0.000 1.154 94 G CA 1.107 46.261 45.100 0.090 0.000 0.767 94 G HN 0.442 nan 8.290 nan 0.000 0.552 95 L N -0.094 121.210 121.223 0.136 0.000 2.056 95 L HA 0.069 4.409 4.340 0.000 0.000 0.207 95 L C 2.824 179.794 176.870 0.167 0.000 1.078 95 L CA 0.502 55.432 54.840 0.149 0.000 0.749 95 L CB -0.289 41.870 42.059 0.167 0.000 0.901 95 L HN 0.176 nan 8.230 nan 0.000 0.433 96 I N -0.094 120.560 120.570 0.139 0.000 2.286 96 I HA -0.307 3.863 4.170 0.000 0.000 0.248 96 I C 2.592 178.780 176.117 0.119 0.000 1.115 96 I CA 1.289 62.667 61.300 0.129 0.000 1.392 96 I CB -0.221 37.832 38.000 0.089 0.000 1.065 96 I HN 0.208 nan 8.210 nan 0.000 0.418 97 K N 1.047 121.497 120.400 0.084 0.000 2.280 97 K HA -0.187 4.133 4.320 0.000 0.000 0.202 97 K C 1.716 178.322 176.600 0.010 0.000 1.047 97 K CA 1.183 57.498 56.287 0.048 0.000 0.942 97 K CB 0.060 32.584 32.500 0.040 0.000 0.739 97 K HN 0.376 nan 8.250 nan 0.000 0.457 98 E N -0.950 119.245 120.200 -0.007 0.000 2.338 98 E HA -0.141 4.210 4.350 0.000 0.000 0.197 98 E C 1.126 177.490 176.600 -0.394 0.000 1.007 98 E CA 0.710 57.005 56.400 -0.175 0.000 0.849 98 E CB 0.154 29.744 29.700 -0.183 0.000 0.774 98 E HN 0.458 nan 8.360 nan 0.000 0.506 99 H N -1.550 117.537 119.070 0.029 0.000 3.255 99 H HA 0.179 4.736 4.556 0.000 0.000 0.256 99 H C -0.064 175.279 175.328 0.024 0.000 1.049 99 H CA 0.117 56.181 56.048 0.027 0.000 1.202 99 H CB 1.327 31.111 29.762 0.037 0.000 1.497 99 H HN -0.010 nan 8.280 nan 0.000 0.503 100 D N 1.279 121.748 120.400 0.116 0.000 2.788 100 D HA 0.025 4.665 4.640 0.000 0.000 0.247 100 D C 0.833 177.159 176.300 0.044 0.000 1.236 100 D CA -0.158 53.887 54.000 0.075 0.000 0.898 100 D CB 2.398 43.247 40.800 0.082 0.000 1.401 100 D HN 0.345 nan 8.370 nan 0.000 0.549 101 E N 2.807 123.024 120.200 0.027 0.000 2.267 101 E HA -0.199 4.151 4.350 0.000 0.000 0.197 101 E C 1.016 177.627 176.600 0.018 0.000 0.998 101 E CA 0.899 57.309 56.400 0.016 0.000 0.830 101 E CB 0.068 29.773 29.700 0.008 0.000 0.751 101 E HN 0.344 nan 8.360 nan 0.000 0.491 102 R N 0.826 121.341 120.500 0.024 0.000 2.189 102 R HA 0.065 4.405 4.340 0.000 0.000 0.218 102 R C 1.642 177.959 176.300 0.028 0.000 1.074 102 R CA 0.468 56.582 56.100 0.022 0.000 0.991 102 R CB -0.427 29.887 30.300 0.023 0.000 0.883 102 R HN 0.346 nan 8.270 nan 0.000 0.457 103 G N 0.798 109.620 108.800 0.037 0.000 2.651 103 G HA2 -0.467 3.493 3.960 0.000 0.000 0.315 103 G HA3 -0.467 3.493 3.960 0.000 0.000 0.315 103 G C 0.976 175.903 174.900 0.045 0.000 1.258 103 G CA 0.642 45.769 45.100 0.044 0.000 1.002 103 G HN 0.407 nan 8.290 nan 0.000 0.551 104 A N -0.911 121.936 122.820 0.045 0.000 2.019 104 A HA 0.073 4.393 4.320 0.000 0.000 0.219 104 A C 1.924 179.524 177.584 0.026 0.000 1.164 104 A CA 2.383 54.445 52.037 0.043 0.000 0.644 104 A CB -0.443 18.587 19.000 0.049 0.000 0.805 104 A HN 0.606 nan 8.150 nan 0.000 0.449 105 D N -0.037 120.377 120.400 0.023 0.000 2.350 105 D HA 0.043 4.683 4.640 0.000 0.000 0.216 105 D C 1.749 178.058 176.300 0.014 0.000 0.968 105 D CA 1.081 55.091 54.000 0.016 0.000 0.894 105 D CB -0.115 40.693 40.800 0.014 0.000 0.909 105 D HN 0.474 nan 8.370 nan 0.000 0.520 106 A N 0.010 122.843 122.820 0.020 0.000 2.251 106 A HA 0.140 4.460 4.320 0.000 0.000 0.209 106 A C 0.958 178.550 177.584 0.012 0.000 1.187 106 A CA -0.044 52.006 52.037 0.022 0.000 0.823 106 A CB -0.028 18.992 19.000 0.034 0.000 0.846 106 A HN 0.119 nan 8.150 nan 0.000 0.486 107 I N 0.183 120.753 120.570 0.001 0.000 2.339 107 I HA 0.499 4.669 4.170 0.000 0.000 0.290 107 I C 0.815 176.906 176.117 -0.043 0.000 0.994 107 I CA -0.537 60.749 61.300 -0.023 0.000 1.191 107 I CB 1.613 39.593 38.000 -0.032 0.000 1.343 107 I HN 0.157 nan 8.210 nan 0.000 0.458 108 G N 3.781 112.554 108.800 -0.046 0.000 2.938 108 G HA2 0.797 4.757 3.960 0.000 0.000 0.258 108 G HA3 0.797 4.757 3.960 0.000 0.000 0.258 108 G C -0.863 173.990 174.900 -0.078 0.000 1.356 108 G CA -0.448 44.621 45.100 -0.050 0.000 1.052 108 G HN 0.635 nan 8.290 nan 0.000 0.550 109 S N -1.724 113.944 115.700 -0.053 0.000 2.570 109 S HA 0.744 5.214 4.470 0.000 0.000 0.270 109 S C -1.349 173.266 174.600 0.025 0.000 1.149 109 S CA -0.780 57.391 58.200 -0.047 0.000 0.837 109 S CB 1.666 64.783 63.200 -0.139 0.000 1.124 109 S HN 0.578 nan 8.310 nan 0.000 0.465 110 L N 1.389 122.672 121.223 0.100 0.000 2.401 110 L HA 0.571 4.911 4.340 0.000 0.000 0.266 110 L C 0.043 176.982 176.870 0.116 0.000 0.991 110 L CA -0.770 54.145 54.840 0.124 0.000 0.818 110 L CB 1.924 44.086 42.059 0.172 0.000 1.321 110 L HN 0.829 nan 8.230 nan 0.000 0.413 111 E N 2.866 123.119 120.200 0.088 0.000 2.467 111 E HA -0.088 4.262 4.350 0.000 0.000 0.264 111 E C 0.909 177.549 176.600 0.066 0.000 1.020 111 E CA 0.249 56.696 56.400 0.080 0.000 0.945 111 E CB 0.934 30.696 29.700 0.103 0.000 0.942 111 E HN 0.606 nan 8.360 nan 0.000 0.449 112 R N 3.035 123.522 120.500 -0.022 0.000 2.115 112 R HA -0.228 4.112 4.340 0.000 0.000 0.239 112 R C 2.054 178.060 176.300 -0.490 0.000 1.133 112 R CA 2.403 58.319 56.100 -0.307 0.000 0.935 112 R CB -0.395 29.674 30.300 -0.384 0.000 0.853 112 R HN 0.578 nan 8.270 nan 0.000 0.433 113 F N 0.298 120.226 119.950 -0.036 0.000 2.259 113 F HA 0.030 4.557 4.527 0.000 0.000 0.298 113 F C 2.519 178.399 175.800 0.134 0.000 1.088 113 F CA 1.001 59.060 58.000 0.098 0.000 1.358 113 F CB -0.416 38.673 39.000 0.149 0.000 1.040 113 F HN 0.225 nan 8.300 nan 0.000 0.505 114 A N -0.410 122.553 122.820 0.238 0.000 1.930 114 A HA -0.189 4.131 4.320 0.000 0.000 0.217 114 A C 2.085 179.765 177.584 0.160 0.000 1.175 114 A CA 1.110 53.253 52.037 0.177 0.000 0.627 114 A CB -1.291 17.788 19.000 0.132 0.000 0.815 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 F N -0.592 119.351 119.950 -0.012 0.000 2.102 115 F HA -0.216 4.311 4.527 0.000 0.000 0.298 115 F C 2.168 178.038 175.800 0.117 0.000 1.105 115 F CA 1.868 59.864 58.000 -0.007 0.000 1.239 115 F CB -0.264 38.678 39.000 -0.097 0.000 0.991 115 F HN 0.308 nan 8.300 nan 0.000 0.474 116 Y N 1.032 121.564 120.300 0.386 0.000 2.165 116 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 116 Y C 2.518 178.504 175.900 0.145 0.000 1.155 116 Y CA 1.353 59.607 58.100 0.257 0.000 1.164 116 Y CB -1.233 37.301 38.460 0.123 0.000 0.978 116 Y HN 0.114 nan 8.280 nan 0.000 0.513 117 E N -0.173 120.201 120.200 0.290 0.000 2.058 117 E HA -0.243 4.107 4.350 0.000 0.000 0.194 117 E C 2.200 178.852 176.600 0.086 0.000 0.997 117 E CA 1.419 57.919 56.400 0.167 0.000 0.801 117 E CB -0.402 29.385 29.700 0.146 0.000 0.746 117 E HN 0.431 nan 8.360 nan 0.000 0.450 118 Q N 0.602 120.416 119.800 0.024 0.000 2.124 118 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 118 Q C 1.901 177.860 176.000 -0.068 0.000 0.977 118 Q CA 1.816 57.585 55.803 -0.058 0.000 0.850 118 Q CB -0.436 28.211 28.738 -0.151 0.000 0.901 118 Q HN 0.225 nan 8.270 nan 0.000 0.429 119 A N 0.219 123.003 122.820 -0.061 0.000 2.015 119 A HA -0.158 4.162 4.320 0.000 0.000 0.219 119 A C 1.841 179.479 177.584 0.090 0.000 1.163 119 A CA 1.394 53.437 52.037 0.009 0.000 0.646 119 A CB -0.375 18.757 19.000 0.221 0.000 0.806 119 A HN 0.379 nan 8.150 nan 0.000 0.448 120 K N 0.101 120.561 120.400 0.100 0.000 2.360 120 K HA -0.061 4.259 4.320 0.000 0.000 0.201 120 K C 0.675 177.303 176.600 0.047 0.000 1.046 120 K CA 1.022 57.354 56.287 0.076 0.000 0.945 120 K CB -0.076 32.465 32.500 0.070 0.000 0.750 120 K HN 0.403 nan 8.250 nan 0.000 0.464 121 N N 0.569 119.290 118.700 0.035 0.000 2.336 121 N HA 0.037 4.777 4.740 0.000 0.000 0.189 121 N C -0.016 175.520 175.510 0.042 0.000 1.113 121 N CA 0.113 53.181 53.050 0.031 0.000 0.858 121 N CB 0.350 38.848 38.487 0.019 0.000 0.970 121 N HN 0.089 nan 8.380 nan 0.000 0.471 122 A N 0.181 123.024 122.820 0.038 0.000 2.445 122 A HA 0.031 4.351 4.320 0.000 0.000 0.242 122 A C 0.961 178.602 177.584 0.094 0.000 1.075 122 A CA -0.295 51.777 52.037 0.058 0.000 0.777 122 A CB 0.254 19.271 19.000 0.028 0.000 1.013 122 A HN 0.312 nan 8.150 nan 0.000 0.493 123 Y N 0.925 121.231 120.300 0.009 0.000 2.314 123 Y HA 0.078 4.628 4.550 0.000 0.000 0.293 123 Y C 0.896 176.803 175.900 0.012 0.000 1.129 123 Y CA 1.346 59.455 58.100 0.015 0.000 1.201 123 Y CB 0.106 38.582 38.460 0.027 0.000 0.999 123 Y HN 0.784 nan 8.280 nan 0.000 0.541 124 C N 0.536 119.863 119.300 0.045 0.000 2.891 124 C HA 0.670 5.130 4.460 0.000 0.000 0.342 124 C C -1.405 173.580 174.990 -0.010 0.000 1.126 124 C CA -0.958 58.044 59.018 -0.026 0.000 1.322 124 C CB 0.497 28.265 27.740 0.046 0.000 1.763 124 C HN -0.091 nan 8.230 nan 0.000 0.491 125 V N 6.725 126.631 119.914 -0.014 0.000 2.417 125 V HA 0.494 4.614 4.120 0.000 0.000 0.291 125 V C -0.083 176.007 176.094 -0.007 0.000 1.024 125 V CA -0.267 62.034 62.300 0.001 0.000 0.861 125 V CB 1.581 33.444 31.823 0.065 0.000 0.985 125 V HN 0.754 nan 8.190 nan 0.000 0.436 126 I N 4.168 124.719 120.570 -0.031 0.000 2.312 126 I HA 0.517 4.687 4.170 0.000 0.000 0.290 126 I C 0.663 176.780 176.117 -0.001 0.000 1.008 126 I CA -0.345 60.942 61.300 -0.022 0.000 1.226 126 I CB 1.540 39.508 38.000 -0.052 0.000 1.371 126 I HN 0.684 nan 8.210 nan 0.000 0.468 127 A N 5.807 128.646 122.820 0.031 0.000 2.527 127 A HA 0.449 4.769 4.320 0.000 0.000 0.313 127 A C 0.575 178.191 177.584 0.053 0.000 1.410 127 A CA -0.357 51.713 52.037 0.056 0.000 1.060 127 A CB -0.123 18.917 19.000 0.067 0.000 1.137 127 A HN 0.764 nan 8.150 nan 0.000 0.542 128 S N 1.868 117.599 115.700 0.051 0.000 2.661 128 S HA 0.531 5.001 4.470 0.000 0.000 0.265 128 S C 0.931 175.566 174.600 0.058 0.000 1.225 128 S CA 0.108 58.347 58.200 0.066 0.000 0.986 128 S CB 1.216 64.457 63.200 0.070 0.000 1.008 128 S HN 1.063 nan 8.310 nan 0.000 0.565 129 G N -0.544 108.288 108.800 0.053 0.000 3.502 129 G HA2 0.219 4.179 3.960 0.000 0.000 0.267 129 G HA3 0.219 4.179 3.960 0.000 0.000 0.267 129 G C 0.025 174.947 174.900 0.037 0.000 1.090 129 G CA -0.336 44.783 45.100 0.032 0.000 0.795 129 G HN 0.754 nan 8.290 nan 0.000 0.535 130 E N 1.383 121.618 120.200 0.057 0.000 2.493 130 E HA 0.088 4.439 4.350 0.000 0.000 0.255 130 E C 1.663 178.283 176.600 0.034 0.000 0.999 130 E CA 0.442 56.877 56.400 0.058 0.000 0.934 130 E CB 0.765 30.520 29.700 0.092 0.000 0.940 130 E HN 0.187 nan 8.360 nan 0.000 0.473 131 S N 3.476 119.186 115.700 0.017 0.000 2.470 131 S HA 0.143 4.613 4.470 0.000 0.000 0.225 131 S C 0.968 175.561 174.600 -0.013 0.000 1.006 131 S CA 0.058 58.258 58.200 0.000 0.000 0.934 131 S CB 0.028 63.225 63.200 -0.005 0.000 0.778 131 S HN 0.599 nan 8.310 nan 0.000 0.517 132 A N 1.995 124.807 122.820 -0.013 0.000 2.520 132 A HA 0.284 4.604 4.320 0.000 0.000 0.245 132 A C 0.378 177.944 177.584 -0.030 0.000 1.072 132 A CA -0.241 51.778 52.037 -0.030 0.000 0.761 132 A CB -0.054 18.919 19.000 -0.045 0.000 1.004 132 A HN 0.610 nan 8.150 nan 0.000 0.499 133 Q N 0.292 120.057 119.800 -0.058 0.000 2.417 133 Q HA 0.266 4.606 4.340 0.000 0.000 0.241 133 Q C -0.780 175.208 176.000 -0.020 0.000 1.008 133 Q CA 0.053 55.768 55.803 -0.146 0.000 0.901 133 Q CB 0.251 28.847 28.738 -0.236 0.000 1.259 133 Q HN 0.691 nan 8.270 nan 0.000 0.489 134 Y N -1.451 118.879 120.300 0.050 0.000 3.491 134 Y HA -0.293 4.257 4.550 0.000 0.000 0.215 134 Y C 0.470 176.534 175.900 0.274 0.000 1.219 134 Y CA 0.541 58.730 58.100 0.148 0.000 1.485 134 Y CB -2.072 36.545 38.460 0.262 0.000 1.450 134 Y HN 0.653 nan 8.280 nan 0.000 0.603 135 A N -0.828 122.127 122.820 0.224 0.000 2.460 135 A HA 0.231 4.551 4.320 0.000 0.000 0.258 135 A C 0.716 178.480 177.584 0.299 0.000 1.300 135 A CA -0.413 51.800 52.037 0.293 0.000 0.913 135 A CB -0.025 19.078 19.000 0.171 0.000 1.031 135 A HN 0.365 nan 8.150 nan 0.000 0.512 136 N N 0.164 118.925 118.700 0.102 0.000 2.530 136 N HA 0.444 5.184 4.740 0.000 0.000 0.277 136 N C -1.212 174.338 175.510 0.066 0.000 1.168 136 N CA 0.040 53.060 53.050 -0.050 0.000 0.979 136 N CB 1.810 40.077 38.487 -0.366 0.000 1.141 136 N HN 0.217 nan 8.380 nan 0.000 0.459 137 L N 2.212 123.466 121.223 0.051 0.000 2.470 137 L HA 0.505 4.845 4.340 0.000 0.000 0.268 137 L C -1.036 175.832 176.870 -0.003 0.000 0.964 137 L CA -0.358 54.492 54.840 0.017 0.000 0.839 137 L CB 1.483 43.385 42.059 -0.261 0.000 1.276 137 L HN 0.444 nan 8.230 nan 0.000 0.403 138 I N 5.429 126.001 120.570 0.004 0.000 2.365 138 I HA 0.402 4.572 4.170 0.000 0.000 0.291 138 I C -0.646 175.419 176.117 -0.087 0.000 1.004 138 I CA -0.446 60.782 61.300 -0.119 0.000 1.311 138 I CB 1.064 38.916 38.000 -0.246 0.000 1.401 138 I HN 0.391 nan 8.210 nan 0.000 0.491 139 L N 6.225 127.396 121.223 -0.087 0.000 2.362 139 L HA 0.491 4.831 4.340 0.000 0.000 0.275 139 L C -0.441 176.518 176.870 0.148 0.000 0.998 139 L CA -0.577 54.260 54.840 -0.005 0.000 0.820 139 L CB 1.876 43.855 42.059 -0.133 0.000 1.270 139 L HN 0.583 nan 8.230 nan 0.000 0.415 140 Q N 3.335 123.258 119.800 0.205 0.000 2.307 140 Q HA 0.300 4.640 4.340 0.000 0.000 0.262 140 Q C -0.804 175.307 176.000 0.185 0.000 0.961 140 Q CA -0.711 55.208 55.803 0.194 0.000 0.882 140 Q CB 1.974 30.762 28.738 0.084 0.000 1.264 140 Q HN 0.415 nan 8.270 nan 0.000 0.446 141 K N 2.222 122.655 120.400 0.055 0.000 2.298 141 K HA 0.357 4.677 4.320 0.000 0.000 0.280 141 K C -0.050 176.436 176.600 -0.189 0.000 1.032 141 K CA -0.002 56.023 56.287 -0.438 0.000 0.958 141 K CB 0.701 32.842 32.500 -0.600 0.000 0.978 141 K HN 0.795 nan 8.250 nan 0.000 0.472 142 G N 1.438 110.073 108.800 -0.276 0.000 2.641 142 G HA2 0.367 4.327 3.960 0.000 0.000 0.239 142 G HA3 0.367 4.327 3.960 0.000 0.000 0.239 142 G C -0.525 174.147 174.900 -0.381 0.000 1.402 142 G CA -0.496 44.484 45.100 -0.199 0.000 1.046 142 G HN 0.559 nan 8.290 nan 0.000 0.565 143 V N -1.115 118.527 119.914 -0.453 0.000 2.617 143 V HA 0.736 4.856 4.120 0.000 0.000 0.298 143 V C 0.594 176.551 176.094 -0.229 0.000 1.048 143 V CA -0.581 61.470 62.300 -0.415 0.000 0.964 143 V CB 0.845 32.407 31.823 -0.435 0.000 1.004 143 V HN 0.933 nan 8.190 nan 0.000 0.466 144 V N 0.000 119.803 119.914 -0.185 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 144 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556